#------------------------------------------------------------------------------ #$Date: 2015-12-09 13:09:35 +0200 (Wed, 09 Dec 2015) $ #$Revision: 170935 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/07/1520710.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1520710 loop_ _publ_author_name 'Giri, Chandan' 'Topi\'c, Filip' 'Cametti, Massimo' 'Rissanen, Kari' _publ_section_title ; Mixed valence mono- and hetero-metallic grid catenanes ; _journal_issue 10 _journal_name_full 'Chem. Sci.' _journal_page_first 5712 _journal_paper_doi 10.1039/C5SC01851J _journal_volume 6 _journal_year 2015 _chemical_formula_sum 'C326.45 H230.05 Cu10 N98.15 O119.55 S16 Zn6.4' _chemical_formula_weight 9007.15 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2015-05-08 deposited with the CCDC. 2015-06-29 downloaded from the CCDC. ; _cell_angle_alpha 71.189(3) _cell_angle_beta 77.800(2) _cell_angle_gamma 87.750(2) _cell_formula_units_Z 2 _cell_length_a 24.6339(15) _cell_length_b 26.2771(16) _cell_length_c 38.566(2) _cell_measurement_temperature 123(2) _cell_volume 23086(2) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 123(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1877 _diffrn_reflns_av_unetI/netI 0.2319 _diffrn_reflns_laue_measured_fraction_full 0.997 _diffrn_reflns_laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 97710 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 18.850 _diffrn_reflns_theta_max 18.850 _diffrn_reflns_theta_min 0.570 _exptl_absorpt_coefficient_mu 0.932 _exptl_crystal_density_diffrn 1.296 _exptl_crystal_F_000 9140 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.199 _refine_diff_density_min -0.658 _refine_diff_density_rms 0.165 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.236 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 4721 _refine_ls_number_reflns 36227 _refine_ls_number_restraints 7963 _refine_ls_restrained_S_all 1.142 _refine_ls_R_factor_all 0.2743 _refine_ls_R_factor_gt 0.1379 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+1.0000sin\q] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3434 _refine_ls_wR_factor_ref 0.4375 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14248 _reflns_number_total 36227 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5sc01851j2.cif _cod_data_source_block 5 _cod_depositor_comments 'Adding full bibliography for 1520709--1520712.cif.' _cod_chemical_formula_sum_orig 'C326.45 H230.05 Cu10 N98.15 O119.55 S16 Zn6.40' _cod_database_code 1520710 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.836 _shelx_estimated_absorpt_t_max 0.913 _shelxl_version_number 2013-4 _shelx_res_file ; TITL Cu3Zn5 CELL 0.71073 24.6339 26.2771 38.566 71.189 77.800 87.750 ZERR 2.00 0.0015 0.0016 0.002 0.003 0.002 0.002 LATT 1 SFAC C H CU N O S ZN UNIT 652.9 460.1 20 196.3 239.1 32 12.8 DEFS 0.01000 0.05000 0.00500 0.01000 1.00000 DFIX 21.000 C14A S18A C14B S18B C14C S18C C14D S18D C14E S18E C14F S18F DFIX 21.000 C14G S18G C14H S18H C14I S18I C14J S18J C14K S18K C14L S18L DFIX 21.000 C14M S18M C14N S18N C14O S18O C14P S18P DANG 31.000 C14A O19A C14A O20A C14A O21A DANG 31.000 C14B O19B C14B O20B C14B O21B DANG 31.000 C14C O19C C14C O20C C14C O21C DANG 31.000 C14D O19D C14D O20D C14D O21D DANG 31.000 C14E O19E C14E O20E C14E O21E DANG 31.000 C14F O19F C14F O20F C14F O21F DANG 31.000 C14G O19G C14G O20G C14G O21G DANG 31.000 C14H O19H C14H O20H C14H O21H DANG 31.000 C14I O19I C14I O20I C14I O21I DANG 31.000 C14J O19J C14J O20J C14J O21J DANG 31.000 C14K O19K C14K O20K C14K O21K DANG 31.000 C14L O19L C14L O20L C14L O21L DANG 31.000 C14M O19M C14M O20M C14M O21M DANG 31.000 C14N O19N C14N O20N C14N O21N DANG 31.000 C14O O19O C14O O20O C14O O21O DANG 31.000 C14P O19P C14P O20P C14P O21P FLAT C10A C12A C13A C14A C15A C16A C17A S18A C23A FLAT C10B C12B C13B C14B C15B C16B C17B S18B C23B FLAT C10C C12C C13C C14C C15C C16C C17C S18C C23C FLAT C10D C12D C13D C14D C15D C16D C17D S18D C23D FLAT C10E C12E C13E C14E C15E C16E C17E S18E C23E FLAT C10F C12F C13F C14F C15F C16F C17F S18F C23F FLAT C10G C12G C13G C14G C15G C16G C17G S18G C23G FLAT C10H C12H C13H C14H C15H C16H C17H S18H C23H FLAT C10I C12I C13I C14I C15I C16I C17I S18I C23I FLAT C10J C12J C13J C14J C15J C16J C17J S18J C23J FLAT C10K C12K C13K C14K C15K C16K C17K S18K C23K FLAT C10L C12L C13L C14L C15L C16L C17L S18L C23L FLAT C10M C12M C13M C14M C15M C16M C17M S18M C23M FLAT C10N C12N C13N C14N C15N C16N C17N S18N C23N FLAT C10O C12O C13O C14O C15O C16O C17O S18O C23O FLAT C10P C12P C13P C14P C15P C16P C17P S18P C23P RIGU $S $O $N $C ZN1Z ISOR 0.02 $S $O $N $C ISOR 0.01 O1W > LAST ISOR 0.01 C1T C2T C3T N1T O1T O2T EADP C12B C16B SIMU ZN1Z O1Z O2Z O3Z O4Z O5Z O6Z O7Z C1Z C2Z C3Z N1Z O1Z SIMU C1S C2S C3S N1S O1S C4S C5S C6S N2S O2S SIMU C1T C2T C3T N1T O1T O2T EADP O1T C1T O2T OMIT -3.00 37.70 ACTA 37.70 REM CGLS 99 L.S. 99 PLAN 10 FMAP 2 MERG 2 BOND $H CONF ABIN SIZE 0.10 0.20 0.20 TEMP -150 WGHT 0.200000 0.000000 0.000000 0.000000 1.000000 FVAR 0.12551 1.76897 2.56152 MOLE 1 CU1 3 0.282664 0.633020 0.559894 11.00000 0.06623 0.06736 = 0.09413 -0.03317 -0.00652 0.00397 CU2 3 0.396336 0.545740 0.762045 11.00000 0.07885 0.10252 = 0.09038 -0.03109 -0.01755 0.01353 CU3 3 0.710741 0.685396 0.651295 11.00000 0.07881 0.08628 = 0.08497 -0.02289 -0.02597 0.00976 CU4 3 0.592668 0.813675 0.447148 11.00000 0.09158 0.06965 = 0.07725 -0.02668 -0.02888 0.01803 ZN5 7 0.282577 0.368318 0.732638 11.00000 0.08863 0.08827 = 0.10476 -0.03926 -0.00578 -0.01487 ZN6 7 0.214596 0.400613 0.949668 11.00000 0.13330 0.09419 = 0.11514 -0.00300 -0.05587 -0.02382 CU7 3 0.484441 0.659841 0.850460 11.00000 0.09211 0.11507 = 0.10725 -0.04152 -0.04085 0.01219 ZN8 7 0.482400 0.650862 0.633582 11.00000 0.08241 0.06644 = 0.08068 -0.02313 -0.02480 0.00276 CU9 3 0.313222 0.839402 0.329511 11.00000 0.08423 0.13875 = 0.11724 -0.01112 -0.03134 0.00649 CU10 3 0.154351 1.002447 0.153946 11.00000 0.09447 0.14037 = 0.11521 -0.03424 -0.04320 0.00733 CU11 3 -0.153221 0.983090 0.284935 11.00000 0.11478 0.09636 = 0.08838 -0.04249 -0.02559 0.01488 CU12 3 -0.015038 0.785622 0.466653 11.00000 0.10678 0.12507 = 0.09667 -0.01961 -0.02582 -0.01894 ZN13 7 0.304504 0.850980 0.109771 11.00000 0.06846 0.10528 = 0.11546 -0.01819 -0.01887 0.01031 CU14 3 0.228922 1.150375 -0.062274 11.00000 0.06455 0.09939 = 0.09695 -0.01756 -0.01966 -0.02464 ZN15 7 0.030801 1.207457 0.132207 11.00000 0.11131 0.07555 = 0.09817 -0.02130 -0.03655 0.01918 ZN16 7 0.087612 0.915844 0.287337 11.00000 0.08608 0.07575 = 0.09774 -0.01055 -0.03746 0.01287 MOLE 2 AFIX 6 S18A 6 0.541545 0.424811 0.559315 11.00000 0.09525 0.16626 = 0.09121 -0.04996 -0.03407 0.05310 O19A 5 0.555690 0.457547 0.521062 11.00000 0.11747 0.17294 = 0.08951 -0.04534 -0.02523 0.06706 O20A 5 0.509386 0.377153 0.565254 11.00000 0.12244 0.16266 = 0.10346 -0.05499 -0.04244 0.05131 O21A 5 0.588919 0.413532 0.577076 11.00000 0.09743 0.19473 = 0.09538 -0.04594 -0.03527 0.05376 AFIX 0 O11A 5 0.343695 0.578383 0.592016 11.00000 0.05809 0.07818 = 0.07688 -0.02765 -0.00831 -0.00205 O22A 5 0.488796 0.426435 0.697314 11.00000 0.15079 0.11580 = 0.08162 -0.03311 -0.04000 0.04558 N8A 4 0.328312 0.592956 0.525022 11.00000 0.04910 0.04844 = 0.05916 -0.01286 -0.00477 -0.00056 N9A 4 0.368501 0.560123 0.536957 11.00000 0.06946 0.06648 = 0.06907 -0.02500 -0.02053 0.01528 AFIX 43 H9A 2 0.388426 0.542310 0.523181 11.00000 -1.20000 AFIX 0 N24A 4 0.438998 0.501207 0.699758 11.00000 0.07975 0.09170 = 0.07112 -0.03047 -0.01615 -0.00130 AFIX 43 H24A 2 0.423078 0.528400 0.685764 11.00000 -1.20000 AFIX 0 N25A 4 0.433203 0.500120 0.738060 11.00000 0.08691 0.09336 = 0.06409 -0.02529 -0.01661 -0.01615 AFIX 6 N1A 4 0.242859 0.657300 0.509645 11.00000 0.06746 0.06379 = 0.08140 -0.01967 -0.01731 0.00408 C2A 1 0.200308 0.688547 0.501211 11.00000 0.07726 0.08380 = 0.09191 -0.02340 -0.02053 0.01524 AFIX 43 H2A 2 0.182243 0.706161 0.518287 11.00000 -1.20000 AFIX 5 C3A 1 0.181659 0.696208 0.468854 11.00000 0.09438 0.09449 = 0.09441 -0.02610 -0.03099 0.02830 AFIX 43 H3A 2 0.150255 0.717526 0.464347 11.00000 -1.20000 AFIX 5 C4A 1 0.208224 0.673219 0.443242 11.00000 0.08967 0.08259 = 0.08776 -0.01917 -0.02795 0.01522 AFIX 43 H4A 2 0.196256 0.678912 0.420460 11.00000 -1.20000 AFIX 5 C5A 1 0.253213 0.641243 0.451061 11.00000 0.08918 0.08480 = 0.08826 -0.02786 -0.03199 0.01903 AFIX 43 H5A 2 0.272533 0.624369 0.433866 11.00000 -1.20000 AFIX 5 C6A 1 0.269010 0.634661 0.484194 11.00000 0.07755 0.07745 = 0.08297 -0.02419 -0.02558 0.01945 C7A 1 0.315537 0.598874 0.493990 11.00000 0.06667 0.05415 = 0.06488 -0.01634 -0.01623 0.00509 AFIX 43 H7A 2 0.334995 0.581059 0.477431 11.00000 -1.20000 AFIX 0 C10A 1 0.376548 0.556041 0.571295 11.00000 0.05882 0.06501 = 0.06543 -0.01748 -0.00993 -0.00270 AFIX 66 C12A 1 0.419213 0.520352 0.587874 11.00000 0.05832 0.07170 = 0.06251 -0.01713 -0.00920 -0.00074 C13A 1 0.456969 0.494750 0.567273 11.00000 0.07063 0.09365 = 0.07303 -0.03007 -0.01450 0.01261 AFIX 43 H13A 2 0.455709 0.499531 0.541970 11.00000 -1.20000 AFIX 65 C14A 1 0.496570 0.462155 0.583696 11.00000 0.07621 0.11858 = 0.07891 -0.03310 -0.02032 0.02034 C15A 1 0.498414 0.455160 0.620719 11.00000 0.07340 0.07801 = 0.08039 -0.02706 -0.02129 0.00732 AFIX 43 H15A 2 0.525480 0.432883 0.631943 11.00000 -1.20000 AFIX 65 C16A 1 0.460658 0.480762 0.641320 11.00000 0.06932 0.06823 = 0.07167 -0.02216 -0.01792 0.00108 C17A 1 0.421057 0.513358 0.624898 11.00000 0.06208 0.05795 = 0.06373 -0.01470 -0.00848 -0.00634 AFIX 43 H17A 2 0.395252 0.530855 0.638978 11.00000 -1.20000 AFIX 0 C23A 1 0.464708 0.467592 0.681669 11.00000 0.08643 0.08982 = 0.07508 -0.02626 -0.02213 0.00545 AFIX 6 C26A 1 0.462026 0.458185 0.758053 11.00000 0.08752 0.08933 = 0.07231 -0.02670 -0.01056 -0.00934 AFIX 43 H26A 2 0.482220 0.432464 0.748345 11.00000 -1.20000 AFIX 5 C27A 1 0.456540 0.459590 0.796871 11.00000 0.06652 0.07550 = 0.06649 -0.01941 -0.00607 -0.00917 C28A 1 0.479117 0.419741 0.822062 11.00000 0.08124 0.08852 = 0.07597 -0.02372 -0.01645 -0.00003 AFIX 43 H28A 2 0.496918 0.390539 0.815328 11.00000 -1.20000 AFIX 5 C29A 1 0.475325 0.423109 0.857709 11.00000 0.07977 0.09320 = 0.07389 -0.02155 -0.01461 0.00022 AFIX 43 H29A 2 0.490262 0.396072 0.875971 11.00000 -1.20000 AFIX 5 C30A 1 0.449811 0.465870 0.865937 11.00000 0.09433 0.10055 = 0.07253 -0.02720 -0.01690 0.00651 AFIX 43 H30A 2 0.447534 0.469417 0.889946 11.00000 -1.20000 AFIX 5 C31A 1 0.427361 0.503885 0.839486 11.00000 0.08502 0.09005 = 0.07080 -0.02960 -0.01464 0.00256 AFIX 43 H31A 2 0.408294 0.532670 0.846061 11.00000 -1.20000 AFIX 5 N32A 4 0.431267 0.502001 0.804860 11.00000 0.06722 0.07672 = 0.06527 -0.01923 -0.00702 -0.00750 AFIX 6 MOLE 3 S18B 6 0.481610 0.913029 0.673473 11.00000 0.18915 0.10198 = 0.19705 -0.04064 -0.02649 0.03193 O19B 5 0.521959 0.939240 0.640626 11.00000 0.24569 0.14246 = 0.26335 -0.03790 -0.00698 0.02528 O20B 5 0.487104 0.927244 0.705589 11.00000 0.32440 0.18694 = 0.27601 -0.10477 -0.08700 0.07083 O21B 5 0.425333 0.917817 0.667353 11.00000 0.21569 0.18613 = 0.27158 -0.05505 -0.05229 0.04727 AFIX 0 O11B 5 0.375994 0.729882 0.755069 11.00000 0.09260 0.11878 = 0.11494 -0.05952 0.00034 0.00218 O22B 5 0.620144 0.704050 0.673432 11.00000 0.07908 0.07960 = 0.08766 -0.03638 -0.00960 0.00172 N8B 4 0.378273 0.622618 0.751554 11.00000 0.08503 0.09574 = 0.08755 -0.02599 -0.02269 0.00248 N9B 4 0.417001 0.664573 0.732254 11.00000 0.08323 0.08758 = 0.07326 -0.02664 -0.02097 0.00528 AFIX 43 H9B 2 0.445513 0.657510 0.716615 11.00000 -1.20000 AFIX 0 N24B 4 0.658582 0.788419 0.657535 11.00000 0.07976 0.07705 = 0.09592 -0.03074 -0.01424 0.00265 N25B 4 0.707639 0.766692 0.645562 11.00000 0.08133 0.07443 = 0.07793 -0.03184 -0.01893 0.00330 AFIX 6 N1B 4 0.313584 0.535302 0.781560 11.00000 0.07085 0.09175 = 0.08544 -0.02124 -0.01740 0.00281 C2B 1 0.280127 0.491583 0.797621 11.00000 0.08339 0.09990 = 0.09361 -0.02395 -0.01707 -0.00132 AFIX 43 H2B 2 0.295368 0.457366 0.799068 11.00000 -1.20000 AFIX 5 C3B 1 0.224583 0.494140 0.812121 11.00000 0.08420 0.10550 = 0.09288 -0.02291 -0.01506 0.00037 AFIX 43 H3B 2 0.201801 0.462262 0.822371 11.00000 -1.20000 AFIX 5 C4B 1 0.202216 0.542380 0.811791 11.00000 0.08994 0.10860 = 0.09471 -0.02688 -0.01520 0.00447 AFIX 43 H4B 2 0.164013 0.544577 0.822280 11.00000 -1.20000 AFIX 5 C5B 1 0.236362 0.588385 0.795805 11.00000 0.08657 0.10443 = 0.11036 -0.02790 -0.01783 0.00812 AFIX 43 H5B 2 0.222029 0.622768 0.794936 11.00000 -1.20000 AFIX 5 C6B 1 0.291240 0.582933 0.781320 11.00000 0.08100 0.09361 = 0.06814 -0.02174 -0.02537 0.00780 C7B 1 0.328213 0.631702 0.762655 11.00000 0.08543 0.09290 = 0.08103 -0.02674 -0.02324 0.00612 AFIX 43 H7B 2 0.315016 0.667055 0.759364 11.00000 -1.20000 AFIX 0 C10B 1 0.416295 0.714277 0.734506 11.00000 0.09051 0.10018 = 0.10624 -0.04310 -0.00474 0.00039 AFIX 66 C12B 1 0.464191 0.751238 0.713223 11.00000 0.07919 0.08361 = 0.05879 -0.03398 -0.01920 0.00566 C13B 1 0.453420 0.805743 0.704514 11.00000 0.09934 0.09079 = 0.08517 -0.03843 -0.02023 0.01438 AFIX 43 H13B 2 0.416985 0.816996 0.712095 11.00000 -1.20000 AFIX 65 C14B 1 0.495958 0.843781 0.684713 11.00000 0.11105 0.10268 = 0.12837 -0.03760 -0.01070 0.00940 C15B 1 0.549267 0.827316 0.673621 11.00000 0.10052 0.08148 = 0.07540 -0.03567 -0.02477 0.00347 AFIX 43 H15B 2 0.578340 0.853314 0.660087 11.00000 -1.20000 AFIX 65 C16B 1 0.560040 0.772811 0.682329 11.00000 0.07919 0.08361 = 0.05879 -0.03398 -0.01920 0.00566 C17B 1 0.517502 0.734772 0.702130 11.00000 0.07791 0.08085 = 0.04417 -0.03281 -0.02418 0.00527 AFIX 43 H17B 2 0.524864 0.697521 0.708082 11.00000 -1.20000 AFIX 0 C23B 1 0.614051 0.750137 0.671117 11.00000 0.08081 0.07692 = 0.06080 -0.02811 -0.02023 0.00259 AFIX 6 C26B 1 0.754003 0.793916 0.631537 11.00000 0.08325 0.08396 = 0.07901 -0.02684 -0.01961 -0.00002 AFIX 43 H26B 2 0.755781 0.831137 0.628679 11.00000 -1.20000 AFIX 5 C27B 1 0.804623 0.765689 0.619942 11.00000 0.07975 0.08505 = 0.07677 -0.02566 -0.01809 -0.00169 C28B 1 0.854235 0.793921 0.604586 11.00000 0.08326 0.09096 = 0.08029 -0.02554 -0.01501 -0.00569 AFIX 43 H28B 2 0.856389 0.831527 0.600363 11.00000 -1.20000 AFIX 5 C29B 1 0.901321 0.766182 0.595343 11.00000 0.08988 0.10533 = 0.11578 -0.03345 -0.00872 0.00187 AFIX 43 H29B 2 0.936380 0.784485 0.584469 11.00000 -1.20000 AFIX 5 C30B 1 0.896211 0.712322 0.602173 11.00000 0.08937 0.10500 = 0.11550 -0.03455 -0.01678 0.00250 AFIX 43 H30B 2 0.928014 0.692407 0.596630 11.00000 -1.20000 AFIX 5 C31B 1 0.845019 0.686790 0.617090 11.00000 0.08906 0.09303 = 0.10411 -0.03276 -0.02054 0.00500 AFIX 43 H31B 2 0.841950 0.649430 0.620673 11.00000 -1.20000 AFIX 5 N32B 4 0.799334 0.712392 0.626772 11.00000 0.08339 0.08351 = 0.08808 -0.02700 -0.02259 -0.00110 AFIX 6 MOLE 4 S18C 6 0.735322 0.530329 0.500571 11.00000 0.18626 0.07411 = 0.14690 -0.05217 -0.00709 0.03510 O19C 5 0.734756 0.485886 0.533653 11.00000 0.17609 0.07566 = 0.15807 -0.05788 -0.03269 0.03107 O20C 5 0.790113 0.546210 0.478023 11.00000 0.21985 0.12840 = 0.23461 -0.06654 0.02844 0.04025 O21C 5 0.696214 0.523353 0.479075 11.00000 0.26342 0.10265 = 0.20009 -0.07679 -0.07075 0.05301 AFIX 0 O11C 5 0.698380 0.686482 0.599523 11.00000 0.06751 0.06627 = 0.08303 -0.02766 -0.02975 0.00795 O22C 5 0.623814 0.757241 0.486857 11.00000 0.09543 0.06922 = 0.09275 -0.04212 -0.02417 0.01306 N8C 4 0.715089 0.608975 0.655139 11.00000 0.07337 0.07416 = 0.08359 -0.02481 -0.02064 0.01338 N9C 4 0.714023 0.595603 0.623279 11.00000 0.07628 0.07393 = 0.08062 -0.01962 -0.01796 0.00552 N24C 4 0.637051 0.711331 0.443681 11.00000 0.08189 0.06418 = 0.08001 -0.03860 -0.01812 0.01090 N25C 4 0.612017 0.756044 0.423920 11.00000 0.08206 0.07059 = 0.08429 -0.03186 -0.02210 0.00767 AFIX 6 N1C 4 0.717819 0.650051 0.706989 11.00000 0.09389 0.09350 = 0.10223 -0.02494 -0.02619 0.00402 C2C 1 0.716456 0.671146 0.734355 11.00000 0.13267 0.12003 = 0.11418 -0.04186 -0.03341 0.01372 AFIX 43 H2C 2 0.711915 0.708770 0.729070 11.00000 -1.20000 AFIX 5 C3C 1 0.721356 0.640615 0.769799 11.00000 0.12447 0.12644 = 0.11451 -0.03672 -0.03597 0.00567 AFIX 43 H3C 2 0.721765 0.657320 0.788228 11.00000 -1.20000 AFIX 5 C4C 1 0.725625 0.586406 0.778496 11.00000 0.12365 0.12337 = 0.10626 -0.03225 -0.03652 0.00399 AFIX 43 H4C 2 0.728161 0.564722 0.803099 11.00000 -1.20000 AFIX 5 C5C 1 0.726204 0.563353 0.750682 11.00000 0.12240 0.11061 = 0.10079 -0.02243 -0.03603 0.00478 AFIX 43 H5C 2 0.729416 0.525627 0.755760 11.00000 -1.20000 AFIX 5 C6C 1 0.722027 0.596382 0.715746 11.00000 0.07887 0.09303 = 0.09129 -0.02371 -0.02388 0.00323 C7C 1 0.724861 0.573091 0.685050 11.00000 0.08851 0.08344 = 0.08864 -0.01706 -0.02636 0.00878 AFIX 43 H7C 2 0.732794 0.536685 0.687111 11.00000 -1.20000 AFIX 0 C10C 1 0.704010 0.639446 0.594864 11.00000 0.06230 0.06502 = 0.08049 -0.02352 -0.01583 0.00408 AFIX 66 C12C 1 0.698648 0.634865 0.559253 11.00000 0.04188 0.06108 = 0.07558 -0.02003 -0.00676 -0.00611 C13C 1 0.717394 0.589920 0.549260 11.00000 0.04887 0.05791 = 0.07879 -0.01686 0.00084 -0.00691 AFIX 43 H13C 2 0.733913 0.561780 0.565836 11.00000 -1.20000 AFIX 65 C14C 1 0.711971 0.586147 0.515014 11.00000 0.09347 0.06149 = 0.08665 -0.02241 -0.01355 0.00987 C15C 1 0.687801 0.627320 0.490760 11.00000 0.07361 0.05821 = 0.07632 -0.02796 -0.00832 0.00061 AFIX 43 H15C 2 0.684095 0.624741 0.467355 11.00000 -1.20000 AFIX 65 C16C 1 0.669055 0.672265 0.500753 11.00000 0.05675 0.05541 = 0.07525 -0.02355 -0.00958 -0.00437 C17C 1 0.674478 0.676038 0.534999 11.00000 0.05926 0.05971 = 0.07648 -0.02696 -0.01219 0.00006 AFIX 43 H17C 2 0.661666 0.706757 0.541829 11.00000 -1.20000 AFIX 0 C23C 1 0.642861 0.716449 0.476626 11.00000 0.07334 0.06076 = 0.07847 -0.03051 -0.01590 0.00212 AFIX 6 C26C 1 0.602869 0.763592 0.390553 11.00000 0.10374 0.09424 = 0.09082 -0.03897 -0.03373 0.01412 AFIX 43 H26C 2 0.613374 0.738927 0.377113 11.00000 -1.20000 AFIX 5 C27C 1 0.574453 0.814437 0.375538 11.00000 0.10275 0.09692 = 0.09401 -0.03002 -0.03016 0.01635 C28C 1 0.558072 0.824925 0.342169 11.00000 0.12233 0.11988 = 0.10155 -0.03565 -0.04104 0.01858 AFIX 43 H28C 2 0.565940 0.800817 0.328070 11.00000 -1.20000 AFIX 5 C29C 1 0.529669 0.871702 0.329477 11.00000 0.13041 0.12571 = 0.10845 -0.02934 -0.04012 0.02435 AFIX 43 H29C 2 0.517902 0.880436 0.306376 11.00000 -1.20000 AFIX 5 C30C 1 0.519045 0.904742 0.350784 11.00000 0.12106 0.11975 = 0.10589 -0.02533 -0.02999 0.01853 AFIX 43 H30C 2 0.498912 0.936510 0.342928 11.00000 -1.20000 AFIX 5 C31C 1 0.537456 0.892114 0.383649 11.00000 0.10761 0.09394 = 0.10237 -0.02359 -0.02121 0.01698 AFIX 43 H31C 2 0.531049 0.916430 0.397636 11.00000 -1.20000 AFIX 5 N32C 4 0.564026 0.846981 0.396738 11.00000 0.08612 0.08686 = 0.08760 -0.02319 -0.01660 0.00428 AFIX 6 MOLE 5 S18D 6 0.323480 0.933225 0.558401 11.00000 0.10502 0.07461 = 0.14868 -0.06062 -0.02002 0.02000 O19D 5 0.285581 0.912293 0.593419 11.00000 0.14534 0.10803 = 0.17046 -0.06924 0.00408 0.00961 O20D 5 0.296900 0.961279 0.528130 11.00000 0.18826 0.12679 = 0.18799 -0.08376 -0.06221 0.06624 O21D 5 0.369530 0.964047 0.560413 11.00000 0.13035 0.09826 = 0.17010 -0.06878 -0.02102 0.00516 AFIX 0 O11D 5 0.502623 0.800622 0.478952 11.00000 0.07641 0.06361 = 0.07178 -0.02392 0.00635 -0.00153 O22D 5 0.333797 0.699777 0.541664 11.00000 0.06936 0.06937 = 0.08670 -0.03114 -0.00778 0.00465 N8D 4 0.575681 0.871307 0.472919 11.00000 0.07505 0.05134 = 0.08044 -0.01888 -0.01661 0.00509 N9D 4 0.524162 0.873960 0.493354 11.00000 0.07107 0.05037 = 0.06538 -0.01348 -0.01964 0.00806 N24D 4 0.263655 0.726933 0.581788 11.00000 0.07289 0.07304 = 0.08165 -0.02740 -0.00727 0.00267 N25D 4 0.242839 0.676939 0.589947 11.00000 0.06494 0.07046 = 0.07773 -0.02496 -0.00679 0.00452 AFIX 6 N1D 4 0.674083 0.862948 0.426927 11.00000 0.09159 0.08292 = 0.09419 -0.03561 -0.02673 0.00935 C2D 1 0.722889 0.858489 0.405284 11.00000 0.09208 0.08458 = 0.09492 -0.03224 -0.02090 0.01396 AFIX 43 H2D 2 0.724554 0.836862 0.389556 11.00000 -1.20000 AFIX 5 C3D 1 0.770713 0.883925 0.404880 11.00000 0.09211 0.08502 = 0.09651 -0.02496 -0.02315 0.01346 AFIX 43 H3D 2 0.804949 0.878546 0.389896 11.00000 -1.20000 AFIX 5 C4D 1 0.768994 0.916848 0.425974 11.00000 0.08471 0.08125 = 0.09192 -0.01895 -0.01770 0.00770 AFIX 43 H4D 2 0.801651 0.935360 0.425483 11.00000 -1.20000 AFIX 5 C5D 1 0.718522 0.922879 0.448264 11.00000 0.08565 0.09012 = 0.10003 -0.03617 -0.01885 -0.00128 AFIX 43 H5D 2 0.715919 0.945360 0.463487 11.00000 -1.20000 AFIX 5 C6D 1 0.672613 0.895592 0.447737 11.00000 0.07638 0.05201 = 0.06320 -0.00128 -0.02596 0.01193 C7D 1 0.618546 0.899536 0.472481 11.00000 0.07834 0.05256 = 0.07435 -0.01312 -0.02375 0.00789 AFIX 43 H7D 2 0.615196 0.922120 0.487679 11.00000 -1.20000 AFIX 0 C10D 1 0.488528 0.836784 0.494458 11.00000 0.07159 0.05467 = 0.05738 -0.01351 -0.01524 0.00796 AFIX 66 C12D 1 0.429062 0.835670 0.516561 11.00000 0.06813 0.06441 = 0.05930 -0.01652 -0.01857 0.00914 C13D 1 0.406998 0.879487 0.526834 11.00000 0.08768 0.07387 = 0.08644 -0.03037 -0.02362 0.01521 AFIX 43 H13D 2 0.429023 0.911464 0.520012 11.00000 -1.20000 AFIX 65 C14D 1 0.352710 0.876518 0.547088 11.00000 0.08930 0.07460 = 0.10782 -0.04063 -0.00979 0.00961 C15D 1 0.320484 0.829732 0.557069 11.00000 0.08892 0.07395 = 0.08884 -0.03458 -0.01362 0.01213 AFIX 43 H15D 2 0.283380 0.827703 0.570911 11.00000 -1.20000 AFIX 65 C16D 1 0.342547 0.785915 0.546796 11.00000 0.07144 0.06603 = 0.08547 -0.02848 -0.00558 0.00506 C17D 1 0.396835 0.788883 0.526542 11.00000 0.07029 0.06342 = 0.06745 -0.02062 -0.01615 0.00877 AFIX 43 H17D 2 0.411914 0.758936 0.519521 11.00000 -1.20000 AFIX 0 C23D 1 0.311476 0.733056 0.556325 11.00000 0.06957 0.06844 = 0.08159 -0.02747 -0.00867 0.00547 AFIX 6 C26D 1 0.197131 0.657892 0.612401 11.00000 0.06555 0.07236 = 0.07367 -0.02124 -0.00652 0.00707 AFIX 43 H26D 2 0.172911 0.677879 0.625414 11.00000 -1.20000 AFIX 5 C27D 1 0.185693 0.601061 0.616089 11.00000 0.05796 0.07106 = 0.07049 -0.01475 -0.01952 0.00893 C28D 1 0.140701 0.573541 0.641957 11.00000 0.07265 0.08572 = 0.09084 -0.02210 -0.00777 0.00050 AFIX 43 H28D 2 0.117635 0.589860 0.658194 11.00000 -1.20000 AFIX 5 C29D 1 0.129670 0.521183 0.643839 11.00000 0.07842 0.08949 = 0.09958 -0.02591 -0.00481 -0.00520 AFIX 43 H29D 2 0.098999 0.500770 0.661549 11.00000 -1.20000 AFIX 5 C30D 1 0.163667 0.499724 0.619815 11.00000 0.08432 0.09277 = 0.10800 -0.03034 -0.00175 -0.00733 AFIX 43 H30D 2 0.156373 0.464284 0.620213 11.00000 -1.20000 AFIX 5 C31D 1 0.208514 0.529345 0.595005 11.00000 0.07963 0.08545 = 0.10098 -0.03026 -0.00657 -0.00008 AFIX 43 H31D 2 0.232719 0.513163 0.579179 11.00000 -1.20000 AFIX 5 N32D 4 0.219452 0.580027 0.592244 11.00000 0.06578 0.08287 = 0.08968 -0.02954 -0.00852 0.00316 AFIX 6 MOLE 6 S18E 6 0.485724 0.245028 0.876581 11.00000 0.09233 0.18363 = 0.19961 -0.00356 -0.04385 0.04379 O19E 5 0.482533 0.226583 0.915967 11.00000 0.13709 0.28979 = 0.21452 0.00218 -0.05168 0.05947 O20E 5 0.532551 0.280867 0.855936 11.00000 0.09750 0.20770 = 0.22144 -0.01584 -0.03779 0.03612 O21E 5 0.481155 0.201817 0.861570 11.00000 0.14799 0.21798 = 0.30881 -0.05806 -0.07949 0.06384 AFIX 0 O11E 5 0.304133 0.363286 0.785273 11.00000 0.08211 0.08745 = 0.10018 -0.02078 -0.02403 -0.00114 O22E 5 0.265577 0.374508 0.905662 11.00000 0.07627 0.08779 = 0.08248 -0.01812 -0.02977 -0.00478 N8E 4 0.362022 0.341163 0.731592 11.00000 0.08315 0.09126 = 0.10731 -0.03190 -0.02407 0.00243 N9E 4 0.383767 0.325252 0.761452 11.00000 0.08180 0.09058 = 0.10284 -0.02609 -0.02279 -0.00171 N24E 4 0.321618 0.344425 0.948259 11.00000 0.09664 0.09464 = 0.09169 -0.01186 -0.03632 -0.00630 N25E 4 0.283027 0.365420 0.969215 11.00000 0.10237 0.09050 = 0.09702 -0.01246 -0.03466 -0.00810 AFIX 6 N1E 4 0.308091 0.375778 0.673180 11.00000 0.09184 0.08315 = 0.10104 -0.03477 -0.02098 -0.00712 C2E 1 0.283036 0.396000 0.644349 11.00000 0.09349 0.09615 = 0.10510 -0.04294 -0.02482 0.00010 AFIX 43 H2E 2 0.245660 0.406720 0.649135 11.00000 -1.20000 AFIX 5 C3E 1 0.309178 0.401898 0.608076 11.00000 0.10008 0.07752 = 0.10408 -0.04213 -0.01893 -0.01370 AFIX 43 H3E 2 0.289459 0.415025 0.588436 11.00000 -1.20000 AFIX 5 C4E 1 0.363367 0.388915 0.600298 11.00000 0.09950 0.08873 = 0.10920 -0.04657 -0.01831 -0.01022 AFIX 43 H4E 2 0.382179 0.393623 0.575234 11.00000 -1.20000 AFIX 5 C5E 1 0.390658 0.368632 0.629739 11.00000 0.09788 0.11079 = 0.10895 -0.04334 -0.01761 -0.00657 AFIX 43 H5E 2 0.428428 0.358904 0.625314 11.00000 -1.20000 AFIX 5 C6E 1 0.361723 0.363012 0.665321 11.00000 0.09362 0.09455 = 0.10640 -0.03479 -0.02006 -0.00087 C7E 1 0.389186 0.339325 0.697513 11.00000 0.09034 0.09685 = 0.10726 -0.03449 -0.02115 0.00364 AFIX 43 H7E 2 0.424452 0.323480 0.694359 11.00000 -1.20000 AFIX 0 C10E 1 0.349126 0.341276 0.789134 11.00000 0.07774 0.07696 = 0.09761 -0.01656 -0.02264 -0.00552 AFIX 66 C12E 1 0.367595 0.325951 0.825082 11.00000 0.07476 0.08721 = 0.09818 -0.01934 -0.02353 0.00435 C13E 1 0.413336 0.295208 0.833081 11.00000 0.06652 0.08370 = 0.11542 -0.00930 -0.02133 -0.00172 AFIX 43 H13E 2 0.435469 0.281986 0.814675 11.00000 -1.20000 AFIX 65 C14E 1 0.426692 0.283811 0.868011 11.00000 0.08173 0.12149 = 0.11809 -0.01214 -0.02891 0.00945 C15E 1 0.394308 0.303157 0.894943 11.00000 0.06344 0.08226 = 0.10269 0.00667 -0.02672 -0.01024 AFIX 43 H15E 2 0.403436 0.295367 0.918816 11.00000 -1.20000 AFIX 65 C16E 1 0.348567 0.333900 0.886945 11.00000 0.07193 0.08590 = 0.09004 -0.00918 -0.03068 -0.00540 C17E 1 0.335210 0.345297 0.852015 11.00000 0.05827 0.07222 = 0.08669 -0.00792 -0.02613 -0.00385 AFIX 43 H17E 2 0.303948 0.366308 0.846549 11.00000 -1.20000 AFIX 0 C23E 1 0.310642 0.352977 0.914010 11.00000 0.07202 0.07979 = 0.09001 -0.00829 -0.02897 -0.01099 AFIX 6 C26E 1 0.284465 0.362636 1.003839 11.00000 0.11622 0.11760 = 0.10332 -0.02318 -0.04110 -0.00599 AFIX 43 H26E 2 0.315281 0.348394 1.014693 11.00000 -1.20000 AFIX 5 C27E 1 0.235614 0.382830 1.025019 11.00000 0.11884 0.11909 = 0.11363 -0.02904 -0.03662 -0.00877 C28E 1 0.234077 0.379466 1.061414 11.00000 0.14546 0.15823 = 0.11923 -0.04198 -0.04745 0.01141 AFIX 43 H28E 2 0.263102 0.363139 1.073558 11.00000 -1.20000 AFIX 5 C29E 1 0.188999 0.400535 1.080112 11.00000 0.16268 0.19422 = 0.14317 -0.05910 -0.04933 0.02733 AFIX 43 H29E 2 0.186395 0.398690 1.105422 11.00000 -1.20000 AFIX 5 C30E 1 0.148687 0.423846 1.061463 11.00000 0.14572 0.15491 = 0.14114 -0.04525 -0.04298 0.00422 AFIX 43 H30E 2 0.117941 0.439263 1.073518 11.00000 -1.20000 AFIX 5 C31E 1 0.152517 0.425051 1.025190 11.00000 0.13510 0.13681 = 0.13604 -0.03811 -0.03954 0.00242 AFIX 43 H31E 2 0.123199 0.440116 1.012944 11.00000 -1.20000 AFIX 5 N32E 4 0.195856 0.405870 1.006428 11.00000 0.12784 0.13811 = 0.12204 -0.03575 -0.04838 0.00188 AFIX 6 MOLE 7 S18F 6 0.155794 0.715770 0.860479 11.00000 0.09194 0.08305 = 0.16560 -0.03059 -0.02802 0.01382 O19F 5 0.178982 0.751425 0.824136 11.00000 0.09416 0.10845 = 0.17830 -0.02124 -0.03332 0.01503 O20F 5 0.152501 0.739348 0.889672 11.00000 0.10400 0.13936 = 0.19924 -0.07303 -0.03474 0.02269 O21F 5 0.103762 0.690247 0.862233 11.00000 0.08733 0.09482 = 0.16441 -0.02730 -0.03052 0.00883 AFIX 0 O11F 5 0.246869 0.481525 0.923981 11.00000 0.08903 0.06716 = 0.09255 -0.01611 -0.02864 0.00554 O22F 5 0.394174 0.617587 0.867993 11.00000 0.08058 0.08078 = 0.08668 -0.02837 -0.02505 0.01297 N8F 4 0.147554 0.443808 0.930197 11.00000 0.09131 0.08198 = 0.08518 -0.01451 -0.03142 0.00541 N9F 4 0.157746 0.499617 0.913424 11.00000 0.08833 0.08147 = 0.09575 -0.01032 -0.03230 0.00225 N24F 4 0.377636 0.703629 0.836876 11.00000 0.07963 0.07821 = 0.09230 -0.02507 -0.02113 0.00618 AFIX 43 H24F 2 0.352897 0.727985 0.830370 11.00000 -1.20000 AFIX 0 N25F 4 0.433458 0.716784 0.827751 11.00000 0.08044 0.08844 = 0.09771 -0.03589 -0.01987 0.00409 AFIX 6 N1F 4 0.148412 0.338395 0.962546 11.00000 0.08504 0.09110 = 0.07840 -0.00412 -0.02621 -0.00624 C2F 1 0.148494 0.285161 0.978634 11.00000 0.10751 0.09372 = 0.11107 -0.00318 -0.04434 -0.00050 AFIX 43 H2F 2 0.181324 0.269353 0.986024 11.00000 -1.20000 AFIX 5 C3F 1 0.103008 0.252403 0.984907 11.00000 0.10430 0.09844 = 0.09930 -0.01560 -0.03042 -0.00537 AFIX 43 H3F 2 0.105178 0.214536 0.995465 11.00000 -1.20000 AFIX 5 C4F 1 0.054808 0.274232 0.975986 11.00000 0.10489 0.10636 = 0.11056 -0.02098 -0.03732 -0.00328 AFIX 43 H4F 2 0.022772 0.252043 0.980733 11.00000 -1.20000 AFIX 5 C5F 1 0.053361 0.329621 0.959795 11.00000 0.09963 0.10604 = 0.12973 -0.02071 -0.04107 -0.00459 AFIX 43 H5F 2 0.020448 0.346166 0.953054 11.00000 -1.20000 AFIX 5 C6F 1 0.100603 0.359790 0.953793 11.00000 0.09788 0.09282 = 0.10184 -0.01034 -0.04049 0.00045 C7F 1 0.100929 0.418896 0.935085 11.00000 0.09774 0.09272 = 0.09681 -0.01191 -0.03908 0.00064 AFIX 43 H7F 2 0.069265 0.437003 0.927306 11.00000 -1.20000 AFIX 0 C10F 1 0.209447 0.514064 0.911503 11.00000 0.08273 0.07269 = 0.07808 -0.01497 -0.02244 0.00532 AFIX 66 C12F 1 0.226449 0.570614 0.893727 11.00000 0.07632 0.07235 = 0.07208 -0.01914 -0.01833 0.00775 C13F 1 0.186940 0.609824 0.886958 11.00000 0.07894 0.07645 = 0.08662 -0.02116 -0.01980 0.00830 AFIX 43 H13F 2 0.148539 0.599838 0.893918 11.00000 -1.20000 AFIX 65 C14F 1 0.203618 0.663643 0.870005 11.00000 0.07901 0.08098 = 0.10519 -0.02244 -0.01798 0.00597 C15F 1 0.259804 0.678254 0.859821 11.00000 0.08039 0.07077 = 0.06559 -0.01966 -0.01818 0.00835 AFIX 43 H15F 2 0.271203 0.715037 0.848234 11.00000 -1.20000 AFIX 65 C16F 1 0.299313 0.639045 0.866590 11.00000 0.07781 0.07067 = 0.06348 -0.01946 -0.01944 0.00790 C17F 1 0.282636 0.585225 0.883542 11.00000 0.07898 0.07063 = 0.09099 -0.01585 -0.01868 0.00734 AFIX 43 H17F 2 0.309639 0.558428 0.888168 11.00000 -1.20000 AFIX 0 C23F 1 0.362319 0.651590 0.856304 11.00000 0.07771 0.07480 = 0.07002 -0.03019 -0.01831 0.01065 AFIX 6 C26F 1 0.450179 0.765460 0.806423 11.00000 0.09370 0.09168 = 0.11180 -0.02924 -0.02186 -0.00273 AFIX 43 H26F 2 0.425817 0.793833 0.798661 11.00000 -1.20000 AFIX 5 C27F 1 0.511789 0.771375 0.795675 11.00000 0.09431 0.10446 = 0.10109 -0.04382 -0.02101 -0.00783 C28F 1 0.536046 0.817865 0.769482 11.00000 0.10832 0.10674 = 0.09858 -0.04668 -0.02378 -0.01388 AFIX 43 H28F 2 0.514038 0.845734 0.757414 11.00000 -1.20000 AFIX 5 C29F 1 0.593652 0.823233 0.761010 11.00000 0.10905 0.11819 = 0.11424 -0.03486 -0.02542 -0.01413 AFIX 43 H29F 2 0.611928 0.854800 0.742856 11.00000 -1.20000 AFIX 5 C30F 1 0.623346 0.782416 0.779215 11.00000 0.10677 0.11870 = 0.12027 -0.03815 -0.02883 -0.01640 AFIX 43 H30F 2 0.662729 0.785598 0.774288 11.00000 -1.20000 AFIX 5 C31F 1 0.596305 0.736626 0.804715 11.00000 0.09606 0.11781 = 0.11938 -0.04010 -0.03053 -0.00823 AFIX 43 H31F 2 0.617774 0.707886 0.816379 11.00000 -1.20000 AFIX 5 N32F 4 0.540971 0.730869 0.813785 11.00000 0.09292 0.11184 = 0.11636 -0.04270 -0.02645 -0.00946 AFIX 6 MOLE 8 S18G 6 0.641474 0.433514 0.774827 11.00000 0.15412 0.11872 = 0.14526 -0.02476 -0.00759 0.05856 O19G 5 0.691251 0.445413 0.746717 11.00000 0.16537 0.14844 = 0.18045 -0.03954 0.00217 0.05707 O20G 5 0.604875 0.395381 0.770920 11.00000 0.18329 0.13408 = 0.21416 -0.05498 -0.01637 0.04988 O21G 5 0.651445 0.419449 0.812442 11.00000 0.20610 0.15249 = 0.16103 -0.02697 -0.03589 0.08321 AFIX 0 O11G 5 0.503534 0.623011 0.810015 11.00000 0.07937 0.09806 = 0.08107 -0.02285 -0.02009 0.01607 O22G 5 0.504785 0.622002 0.687924 11.00000 0.09061 0.08443 = 0.10157 -0.02384 -0.02406 0.00189 N8G 4 0.531906 0.604212 0.871218 11.00000 0.07959 0.09287 = 0.08995 -0.02702 -0.03415 0.01286 N9G 4 0.555868 0.574311 0.849944 11.00000 0.09073 0.08350 = 0.08487 -0.01837 -0.02709 0.00776 N24G 4 0.567105 0.571522 0.662143 11.00000 0.07787 0.08347 = 0.09464 -0.02342 -0.02167 -0.00316 N25G 4 0.544426 0.595914 0.633112 11.00000 0.07573 0.06669 = 0.09302 -0.01670 -0.02016 -0.01509 AFIX 6 N1G 4 0.477232 0.669754 0.900782 11.00000 0.11854 0.14218 = 0.10846 -0.03953 -0.04704 0.01905 C2G 1 0.447299 0.703403 0.916224 11.00000 0.13772 0.15674 = 0.13290 -0.05599 -0.04774 0.02614 AFIX 43 H2G 2 0.424578 0.728123 0.902144 11.00000 -1.20000 AFIX 5 C3G 1 0.448077 0.703668 0.951632 11.00000 0.13929 0.15782 = 0.12682 -0.04963 -0.04009 0.00516 AFIX 43 H3G 2 0.427415 0.729250 0.961246 11.00000 -1.20000 AFIX 5 C4G 1 0.478480 0.667243 0.972934 11.00000 0.14742 0.15831 = 0.12718 -0.05391 -0.04635 0.00773 AFIX 43 H4G 2 0.478668 0.666465 0.997707 11.00000 -1.20000 AFIX 5 C5G 1 0.509263 0.631189 0.957740 11.00000 0.14215 0.15390 = 0.10909 -0.04462 -0.04906 0.00878 AFIX 43 H5G 2 0.531175 0.605389 0.971788 11.00000 -1.20000 AFIX 5 C6G 1 0.507227 0.633774 0.921985 11.00000 0.07425 0.10602 = 0.09629 -0.02721 -0.02830 -0.01984 C7G 1 0.541553 0.597184 0.904460 11.00000 0.09627 0.12950 = 0.09860 -0.03471 -0.04278 0.00683 AFIX 43 H7G 2 0.566798 0.572337 0.915773 11.00000 -1.20000 AFIX 0 C10G 1 0.540668 0.589340 0.817788 11.00000 0.07161 0.07531 = 0.08252 -0.01726 -0.01932 0.00473 AFIX 66 C12G 1 0.558112 0.563729 0.788652 11.00000 0.06499 0.07705 = 0.08668 -0.01985 -0.01562 0.00334 C13G 1 0.588738 0.517282 0.795267 11.00000 0.06090 0.07914 = 0.09313 -0.01414 -0.00560 0.00338 AFIX 43 H13G 2 0.598567 0.501596 0.818902 11.00000 -1.20000 AFIX 65 C14G 1 0.604983 0.493788 0.767302 11.00000 0.10160 0.09828 = 0.10034 -0.02469 -0.01170 0.02435 C15G 1 0.590602 0.516740 0.732720 11.00000 0.09125 0.09109 = 0.09906 -0.02524 -0.00872 0.00960 AFIX 43 H15G 2 0.601705 0.500682 0.713607 11.00000 -1.20000 AFIX 65 C16G 1 0.559976 0.563186 0.726105 11.00000 0.08628 0.08871 = 0.09398 -0.02921 -0.01895 0.00835 C17G 1 0.543731 0.586681 0.754070 11.00000 0.08371 0.08801 = 0.09049 -0.02753 -0.02220 0.01289 AFIX 43 H17G 2 0.522799 0.618425 0.749549 11.00000 -1.20000 AFIX 0 C23G 1 0.543204 0.587576 0.690210 11.00000 0.08617 0.08677 = 0.09547 -0.02627 -0.02091 0.00112 AFIX 6 C26G 1 0.562137 0.582966 0.601218 11.00000 0.09013 0.08958 = 0.09942 -0.02812 -0.02055 -0.00713 AFIX 43 H26G 2 0.591557 0.559208 0.598338 11.00000 -1.20000 AFIX 5 C27G 1 0.531189 0.609439 0.571289 11.00000 0.08081 0.08630 = 0.09537 -0.03121 -0.01608 -0.00627 C28G 1 0.546290 0.601088 0.537303 11.00000 0.08053 0.08966 = 0.09638 -0.03164 -0.01040 -0.01778 AFIX 43 H28G 2 0.577145 0.579776 0.532322 11.00000 -1.20000 AFIX 5 C29G 1 0.515340 0.624575 0.510317 11.00000 0.09847 0.08668 = 0.09970 -0.03338 -0.01950 -0.01529 AFIX 43 H29G 2 0.524749 0.619887 0.486370 11.00000 -1.20000 AFIX 5 C30G 1 0.471304 0.654414 0.518867 11.00000 0.10121 0.09275 = 0.09989 -0.03213 -0.01973 -0.01461 AFIX 43 H30G 2 0.449035 0.670132 0.501044 11.00000 -1.20000 AFIX 5 C31G 1 0.459099 0.661774 0.553298 11.00000 0.08954 0.07469 = 0.09721 -0.02739 -0.02248 -0.00893 AFIX 43 H31G 2 0.429172 0.684005 0.558401 11.00000 -1.20000 AFIX 5 N32G 4 0.487645 0.638908 0.579902 11.00000 0.08234 0.08391 = 0.09579 -0.02877 -0.01723 -0.00518 AFIX 6 MOLE 9 S18H 6 0.148095 0.659776 0.717257 11.00000 0.09666 0.11632 = 0.14873 -0.04236 -0.00797 0.04124 O19H 5 0.125415 0.635569 0.756163 11.00000 0.13977 0.17699 = 0.16209 -0.04978 0.00674 0.05984 O20H 5 0.111949 0.654890 0.693649 11.00000 0.12857 0.19129 = 0.20772 -0.08861 -0.03838 0.06620 O21H 5 0.168688 0.714437 0.707998 11.00000 0.14003 0.13464 = 0.22821 -0.06565 -0.00142 0.04078 AFIX 0 O11H 5 0.403405 0.608652 0.661244 11.00000 0.06986 0.07403 = 0.10076 -0.03129 -0.01049 0.00240 O22H 5 0.292103 0.454468 0.715010 11.00000 0.06843 0.08227 = 0.09856 -0.03671 -0.00906 0.01302 N8H 4 0.421067 0.706691 0.635003 11.00000 0.07600 0.07895 = 0.05198 -0.01077 -0.02904 0.00270 N9H 4 0.366770 0.691812 0.651650 11.00000 0.08214 0.07644 = 0.10428 -0.03302 -0.00826 0.00330 N24H 4 0.198603 0.447939 0.736542 11.00000 0.06630 0.07677 = 0.08051 -0.03142 -0.00747 0.00880 N25H 4 0.205790 0.394142 0.743659 11.00000 0.07021 0.07551 = 0.07871 -0.03229 -0.01503 0.01146 AFIX 6 N1H 4 0.527482 0.727820 0.609812 11.00000 0.07100 0.07501 = 0.07984 -0.02522 -0.02284 -0.00060 C2H 1 0.581941 0.738020 0.596518 11.00000 0.07214 0.08695 = 0.07120 -0.03316 -0.01956 -0.00233 AFIX 43 H2H 2 0.605941 0.708613 0.597548 11.00000 -1.20000 AFIX 5 C3H 1 0.604577 0.789299 0.581434 11.00000 0.08796 0.09038 = 0.08691 -0.02937 -0.02168 -0.00782 AFIX 43 H3H 2 0.643693 0.794904 0.573232 11.00000 -1.20000 AFIX 5 C4H 1 0.570893 0.832088 0.578249 11.00000 0.09139 0.08570 = 0.06979 -0.02773 -0.02244 -0.00788 AFIX 43 H4H 2 0.585980 0.867800 0.567318 11.00000 -1.20000 AFIX 5 C5H 1 0.513971 0.822549 0.591297 11.00000 0.09193 0.08249 = 0.07815 -0.02023 -0.02198 -0.00081 AFIX 43 H5H 2 0.489292 0.851533 0.589662 11.00000 -1.20000 AFIX 5 C6H 1 0.494335 0.770306 0.606576 11.00000 0.07705 0.07862 = 0.06831 -0.01919 -0.02042 0.00217 C7H 1 0.433865 0.758928 0.622176 11.00000 0.07851 0.08066 = 0.08021 -0.01862 -0.01941 0.00395 AFIX 43 H7H 2 0.407372 0.786036 0.622876 11.00000 -1.20000 AFIX 0 C10H 1 0.364427 0.642317 0.660401 11.00000 0.07077 0.07321 = 0.05923 -0.02734 -0.01618 0.00615 AFIX 66 C12H 1 0.305046 0.617932 0.680886 11.00000 0.07508 0.07318 = 0.07660 -0.03126 -0.01236 0.00843 C13H 1 0.259511 0.648734 0.688074 11.00000 0.08239 0.08002 = 0.08677 -0.03419 -0.01573 0.01691 AFIX 43 H13H 2 0.263639 0.686797 0.680345 11.00000 -1.20000 AFIX 65 C14H 1 0.207937 0.623842 0.706571 11.00000 0.08485 0.08639 = 0.10197 -0.03058 -0.01215 0.01740 C15H 1 0.201897 0.568150 0.717880 11.00000 0.07042 0.08789 = 0.07376 -0.02942 -0.01033 0.01689 AFIX 43 H15H 2 0.166648 0.551138 0.730522 11.00000 -1.20000 AFIX 65 C16H 1 0.247431 0.537348 0.710693 11.00000 0.06276 0.07703 = 0.08523 -0.02748 -0.00742 0.00836 C17H 1 0.299005 0.562238 0.692196 11.00000 0.05807 0.07226 = 0.05283 -0.03021 -0.00959 0.00994 AFIX 43 H17H 2 0.330125 0.541187 0.687283 11.00000 -1.20000 AFIX 0 C23H 1 0.250558 0.475739 0.720506 11.00000 0.06861 0.07981 = 0.08774 -0.03206 -0.01152 0.00928 AFIX 6 C26H 1 0.163818 0.358327 0.759822 11.00000 0.07791 0.08920 = 0.08325 -0.02615 -0.02150 -0.00257 AFIX 43 H26H 2 0.126293 0.368004 0.765902 11.00000 -1.20000 AFIX 5 C27H 1 0.181349 0.301688 0.767444 11.00000 0.08497 0.08655 = 0.07087 -0.02432 -0.02433 -0.00051 C28H 1 0.141953 0.260791 0.782832 11.00000 0.09686 0.09437 = 0.11504 -0.03091 -0.01734 -0.00946 AFIX 43 H28H 2 0.103807 0.268115 0.789580 11.00000 -1.20000 AFIX 5 C29H 1 0.159206 0.208339 0.788318 11.00000 0.11902 0.09506 = 0.13320 -0.02927 -0.01362 -0.00582 AFIX 43 H29H 2 0.133101 0.178927 0.799091 11.00000 -1.20000 AFIX 5 C30H 1 0.214220 0.199924 0.777959 11.00000 0.11945 0.10119 = 0.13745 -0.03402 -0.01833 -0.00321 AFIX 43 H30H 2 0.226813 0.164438 0.780908 11.00000 -1.20000 AFIX 5 C31H 1 0.251491 0.242779 0.763243 11.00000 0.10565 0.09108 = 0.10423 -0.02691 -0.02978 0.00805 AFIX 43 H31H 2 0.289924 0.236037 0.757166 11.00000 -1.20000 AFIX 5 N32H 4 0.235833 0.293593 0.757132 11.00000 0.08527 0.08915 = 0.08492 -0.02270 -0.02635 0.00014 AFIX 6 MOLE 10 S18I 6 0.116582 0.634600 0.290851 11.00000 0.17922 0.13961 = 0.24388 -0.04417 -0.05051 -0.00793 O19I 5 0.093015 0.629495 0.261424 11.00000 0.23453 0.17807 = 0.27475 -0.07011 -0.07829 0.00280 O20I 5 0.076303 0.629092 0.324884 11.00000 0.23256 0.21309 = 0.27870 -0.06984 -0.01577 -0.02820 O21I 5 0.163874 0.600873 0.296984 11.00000 0.20895 0.17838 = 0.30342 -0.05773 -0.06417 0.01121 AFIX 0 O11I 5 0.259063 0.831606 0.292582 11.00000 0.11095 0.10706 = 0.11252 -0.03198 -0.03403 0.02007 O22I 5 0.115289 0.813402 0.178373 11.00000 0.12843 0.12244 = 0.15499 -0.05521 -0.05963 0.03251 N8I 4 0.304327 0.758662 0.341870 11.00000 0.09521 0.09935 = 0.11971 -0.02284 -0.03328 0.01290 N9I 4 0.270693 0.741075 0.324546 11.00000 0.10544 0.10504 = 0.12597 -0.03319 -0.03716 0.01941 N24I 4 0.139732 0.884893 0.194200 11.00000 0.11778 0.11564 = 0.12006 -0.03182 -0.04295 0.00609 AFIX 43 H24I 2 0.156748 0.894240 0.209226 11.00000 -1.20000 AFIX 0 N25I 4 0.123223 0.926518 0.165359 11.00000 0.11199 0.10832 = 0.12594 -0.03145 -0.04629 -0.00324 AFIX 6 N1I 4 0.363414 0.801147 0.373806 11.00000 0.07284 0.12013 = 0.09306 -0.01405 -0.01424 0.01262 C2I 1 0.392891 0.823517 0.390765 11.00000 0.11816 0.13773 = 0.13060 -0.02250 -0.04866 0.01148 AFIX 43 H2I 2 0.392480 0.861425 0.385418 11.00000 -1.20000 AFIX 5 C3I 1 0.423747 0.793901 0.415608 11.00000 0.10741 0.14819 = 0.12128 -0.02090 -0.03972 0.01395 AFIX 43 H3I 2 0.445429 0.811440 0.426296 11.00000 -1.20000 AFIX 5 C4I 1 0.423232 0.739411 0.424898 11.00000 0.11855 0.14643 = 0.13182 -0.02310 -0.04582 0.01889 AFIX 43 H4I 2 0.443725 0.718392 0.442513 11.00000 -1.20000 AFIX 5 C5I 1 0.392135 0.715075 0.408115 11.00000 0.11702 0.13658 = 0.13120 -0.01963 -0.04700 0.02429 AFIX 43 H5I 2 0.391079 0.677105 0.413836 11.00000 -1.20000 AFIX 5 C6I 1 0.363031 0.747201 0.383109 11.00000 0.08565 0.12352 = 0.10899 -0.01868 -0.02054 0.01679 C7I 1 0.331270 0.722432 0.363561 11.00000 0.09278 0.11486 = 0.11361 -0.01761 -0.02860 0.01880 AFIX 43 H7I 2 0.330589 0.685161 0.366419 11.00000 -1.20000 AFIX 0 C10I 1 0.249769 0.780995 0.300001 11.00000 0.09661 0.10788 = 0.11274 -0.03535 -0.02571 0.02195 AFIX 66 C12I 1 0.205701 0.767024 0.279819 11.00000 0.08846 0.11349 = 0.10477 -0.03811 -0.01614 0.02229 C13I 1 0.183696 0.714756 0.292605 11.00000 0.11921 0.11781 = 0.13511 -0.03349 -0.02633 0.01259 AFIX 43 H13I 2 0.195395 0.688509 0.312890 11.00000 -1.20000 AFIX 65 C14I 1 0.144573 0.700892 0.275711 11.00000 0.13433 0.13727 = 0.15543 -0.04138 -0.03975 0.01002 C15I 1 0.127454 0.739296 0.246030 11.00000 0.11449 0.12361 = 0.13796 -0.04947 -0.02416 0.01172 AFIX 43 H15I 2 0.100715 0.729821 0.234484 11.00000 -1.20000 AFIX 65 C16I 1 0.149459 0.791564 0.233244 11.00000 0.10639 0.12048 = 0.12448 -0.04074 -0.03164 0.01416 C17I 1 0.188583 0.805429 0.250138 11.00000 0.10050 0.11268 = 0.11303 -0.03533 -0.02499 0.01415 AFIX 43 H17I 2 0.203622 0.841152 0.241399 11.00000 -1.20000 AFIX 0 C23I 1 0.131831 0.832252 0.200812 11.00000 0.12002 0.12033 = 0.13063 -0.03880 -0.03994 0.01080 AFIX 6 C26I 1 0.097153 0.923225 0.142931 11.00000 0.08905 0.10004 = 0.10820 -0.03141 -0.02637 0.00054 AFIX 43 H26I 2 0.083501 0.889466 0.143725 11.00000 -1.20000 AFIX 5 C27I 1 0.087159 0.973881 0.114012 11.00000 0.06117 0.10009 = 0.09378 -0.03012 -0.00588 0.00481 C28I 1 0.055700 0.972203 0.089029 11.00000 0.09514 0.11335 = 0.11022 -0.03724 -0.02732 0.00600 AFIX 43 H28I 2 0.041452 0.938948 0.089340 11.00000 -1.20000 AFIX 5 C29I 1 0.045158 1.020337 0.063235 11.00000 0.09260 0.11757 = 0.10031 -0.03567 -0.01666 0.01415 AFIX 43 H29I 2 0.023731 1.020705 0.045368 11.00000 -1.20000 AFIX 5 C30I 1 0.066123 1.066914 0.064074 11.00000 0.08503 0.11209 = 0.09149 -0.03033 -0.01263 0.01307 AFIX 43 H30I 2 0.058691 1.100373 0.047081 11.00000 -1.20000 AFIX 5 C31I 1 0.098036 1.065498 0.089514 11.00000 0.09235 0.10156 = 0.10018 -0.02293 -0.02078 0.00634 AFIX 43 H31I 2 0.113666 1.098286 0.088990 11.00000 -1.20000 AFIX 5 N32I 4 0.107987 1.019854 0.114976 11.00000 0.07607 0.09540 = 0.09317 -0.02487 -0.01903 0.00189 AFIX 6 MOLE 11 S18J 6 0.045508 1.173104 0.336375 11.00000 0.23712 0.19509 = 0.18725 -0.10924 -0.07003 -0.03477 O19J 5 0.003071 1.154492 0.369350 11.00000 0.29449 0.25095 = 0.20991 -0.12347 -0.05278 -0.04483 O20J 5 0.041122 1.228730 0.315400 11.00000 0.30029 0.20357 = 0.21912 -0.11081 -0.07377 -0.02262 O21J 5 0.100813 1.160269 0.343247 11.00000 0.27635 0.29693 = 0.31689 -0.15177 -0.12363 -0.01253 AFIX 0 O11J 5 0.157741 1.135909 0.213029 11.00000 0.15430 0.11240 = 0.18658 -0.05328 -0.01964 -0.04256 O22J 5 -0.069982 1.019847 0.274143 11.00000 0.11219 0.09884 = 0.10666 -0.03825 -0.03167 0.01016 N8J 4 0.163825 1.052116 0.180096 11.00000 0.09900 0.07842 = 0.13090 -0.02571 -0.03936 -0.01222 N9J 4 0.129870 1.059129 0.209017 11.00000 0.10244 0.08023 = 0.12185 -0.02146 -0.04313 -0.00707 AFIX 43 H9J 2 0.104860 1.032609 0.219197 11.00000 -1.20000 AFIX 0 N24J 4 -0.116288 1.059598 0.318050 11.00000 0.11605 0.08866 = 0.10341 -0.02657 -0.02693 0.01384 N25J 4 -0.159704 1.032283 0.319535 11.00000 0.11482 0.07708 = 0.09925 -0.02018 -0.02802 0.01873 AFIX 6 N1J 4 0.230186 1.031211 0.123754 11.00000 0.10278 0.09594 = 0.12547 -0.01961 -0.05310 -0.00100 C2J 1 0.262927 1.022423 0.094021 11.00000 0.11779 0.12742 = 0.13929 -0.03335 -0.03701 -0.00606 AFIX 43 H2J 2 0.250536 0.997420 0.084020 11.00000 -1.20000 AFIX 5 C3J 1 0.313759 1.048095 0.077356 11.00000 0.11275 0.12565 = 0.14611 -0.02754 -0.04044 -0.00160 AFIX 43 H3J 2 0.336542 1.039642 0.056905 11.00000 -1.20000 AFIX 5 C4J 1 0.331442 1.085657 0.090181 11.00000 0.10642 0.11481 = 0.13217 -0.01691 -0.04344 0.00447 AFIX 43 H4J 2 0.366160 1.104326 0.078514 11.00000 -1.20000 AFIX 5 C5J 1 0.297719 1.096194 0.120694 11.00000 0.10197 0.10694 = 0.14147 -0.01807 -0.04383 -0.00230 AFIX 43 H5J 2 0.308941 1.122003 0.130477 11.00000 -1.20000 AFIX 5 C6J 1 0.247878 1.068431 0.136318 11.00000 0.09549 0.09311 = 0.12099 -0.01455 -0.04778 0.00182 C7J 1 0.212006 1.077271 0.169953 11.00000 0.08881 0.05478 = 0.11191 -0.00411 -0.05068 -0.00608 AFIX 43 H7J 2 0.223131 1.099118 0.182786 11.00000 -1.20000 AFIX 0 C10J 1 0.121637 1.094487 0.227844 11.00000 0.10779 0.08125 = 0.11396 -0.01849 -0.05310 -0.00135 AFIX 66 C12J 1 0.077713 1.100640 0.256649 11.00000 0.11292 0.09619 = 0.12175 -0.03228 -0.05159 -0.00371 C13J 1 0.082972 1.131018 0.279405 11.00000 0.13566 0.10153 = 0.12216 -0.03760 -0.06037 -0.00792 AFIX 43 H13J 2 0.117268 1.149093 0.276096 11.00000 -1.20000 AFIX 65 C14J 1 0.038050 1.134951 0.307001 11.00000 0.14846 0.14083 = 0.14281 -0.05733 -0.04920 -0.01269 C15J 1 -0.012131 1.108505 0.311842 11.00000 0.13982 0.10066 = 0.11110 -0.03554 -0.05197 0.00409 AFIX 43 H15J 2 -0.042832 1.111192 0.330703 11.00000 -1.20000 AFIX 65 C16J 1 -0.017390 1.078126 0.289087 11.00000 0.11319 0.08073 = 0.09391 -0.01756 -0.04513 0.00978 C17J 1 0.027531 1.074193 0.261490 11.00000 0.10784 0.09265 = 0.10160 -0.03171 -0.04696 -0.00107 AFIX 43 H17J 2 0.023936 1.053431 0.245938 11.00000 -1.20000 AFIX 0 C23J 1 -0.075217 1.050392 0.295525 11.00000 0.10790 0.08983 = 0.09958 -0.03053 -0.03660 0.00945 AFIX 6 C26J 1 -0.207580 1.034156 0.340100 11.00000 0.11604 0.08508 = 0.08713 -0.01733 -0.02638 0.01884 AFIX 43 H26J 2 -0.212675 1.054542 0.356832 11.00000 -1.20000 AFIX 5 C27J 1 -0.254831 1.003548 0.337015 11.00000 0.11152 0.08825 = 0.08451 -0.02439 -0.01757 0.02066 C28J 1 -0.307033 1.007261 0.357011 11.00000 0.11475 0.09432 = 0.09763 -0.02735 -0.00953 0.02081 AFIX 43 H28J 2 -0.313122 1.027992 0.373536 11.00000 -1.20000 AFIX 5 C29J 1 -0.350828 0.979943 0.352508 11.00000 0.11675 0.12381 = 0.10884 -0.04438 -0.00046 0.00829 AFIX 43 H29J 2 -0.387545 0.981372 0.366047 11.00000 -1.20000 AFIX 5 C30J 1 -0.340073 0.951118 0.328329 11.00000 0.10838 0.13174 = 0.12411 -0.05479 -0.00200 0.00575 AFIX 43 H30J 2 -0.369529 0.932824 0.324369 11.00000 -1.20000 AFIX 5 C31J 1 -0.286584 0.948505 0.309658 11.00000 0.10680 0.10022 = 0.08782 -0.02895 -0.01190 0.01104 AFIX 43 H31J 2 -0.279614 0.926927 0.293699 11.00000 -1.20000 AFIX 5 N32J 4 -0.243962 0.975096 0.313042 11.00000 0.10120 0.09660 = 0.08838 -0.03190 -0.01142 0.01922 AFIX 6 MOLE 12 S18K 6 -0.110570 0.669813 0.318523 11.00000 0.13212 0.07648 = 0.11851 -0.02791 -0.03442 -0.01572 O19K 5 -0.096342 0.623614 0.346201 11.00000 0.17750 0.07795 = 0.14931 -0.02698 -0.06099 -0.02209 O20K 5 -0.073045 0.681566 0.282699 11.00000 0.13494 0.09008 = 0.12633 -0.03697 -0.03419 -0.00650 O21K 5 -0.168281 0.668821 0.315852 11.00000 0.13649 0.10886 = 0.14349 -0.06684 -0.03497 -0.01149 AFIX 0 O11K 5 -0.129036 0.911355 0.319462 11.00000 0.11538 0.07636 = 0.09177 -0.02991 -0.03669 0.00410 O22K 5 -0.044521 0.802241 0.417835 11.00000 0.08824 0.08491 = 0.09748 -0.02461 -0.02732 -0.00944 N8K 4 -0.158300 0.930410 0.259789 11.00000 0.06398 0.07762 = 0.07058 -0.02565 0.00328 -0.00027 N9K 4 -0.148514 0.877188 0.275731 11.00000 0.08570 0.07898 = 0.07963 -0.03002 -0.01378 0.00432 N24K 4 -0.037050 0.710473 0.430364 11.00000 0.11697 0.09381 = 0.11301 -0.02521 -0.04399 -0.00253 N25K 4 -0.014931 0.717253 0.459030 11.00000 0.10479 0.09822 = 0.10474 -0.02212 -0.03684 -0.00571 AFIX 6 N1K 4 -0.167396 1.036615 0.233953 11.00000 0.09382 0.08588 = 0.09192 -0.03495 -0.01307 0.00119 C2K 1 -0.170548 1.090046 0.221104 11.00000 0.11196 0.08716 = 0.12117 -0.03529 -0.02391 0.00301 AFIX 43 H2K 2 -0.162431 1.110539 0.235769 11.00000 -1.20000 AFIX 5 C3K 1 -0.185053 1.116513 0.187546 11.00000 0.08866 0.09368 = 0.11381 -0.03053 -0.01184 0.00157 AFIX 43 H3K 2 -0.188376 1.154469 0.179849 11.00000 -1.20000 AFIX 5 C4K 1 -0.194664 1.088320 0.165322 11.00000 0.10245 0.09029 = 0.10753 -0.02421 -0.01702 0.00625 AFIX 43 H4K 2 -0.203876 1.106273 0.141753 11.00000 -1.20000 AFIX 5 C5K 1 -0.190743 1.032745 0.177772 11.00000 0.08853 0.08741 = 0.08499 -0.02524 -0.01070 0.00367 AFIX 43 H5K 2 -0.197469 1.011793 0.163032 11.00000 -1.20000 AFIX 5 C6K 1 -0.176930 1.008909 0.211846 11.00000 0.07430 0.07924 = 0.07933 -0.02499 -0.00524 0.00088 C7K 1 -0.174700 0.949340 0.226566 11.00000 0.09344 0.08118 = 0.08063 -0.02713 -0.01062 -0.00005 AFIX 43 H7K 2 -0.183950 0.926474 0.213831 11.00000 -1.20000 AFIX 0 C10K 1 -0.133777 0.872990 0.307828 11.00000 0.07798 0.07406 = 0.07472 -0.02385 -0.00966 -0.00457 AFIX 66 C12K 1 -0.115920 0.819011 0.327162 11.00000 0.07337 0.07299 = 0.08282 -0.02202 -0.01447 -0.00718 C13K 1 -0.121051 0.775368 0.315035 11.00000 0.07067 0.07173 = 0.08318 -0.02063 -0.00783 -0.01106 AFIX 43 H13K 2 -0.136491 0.779868 0.293687 11.00000 -1.20000 AFIX 65 C14K 1 -0.103590 0.725142 0.334143 11.00000 0.10069 0.07236 = 0.09720 -0.02196 -0.02696 -0.01073 C15K 1 -0.080998 0.718558 0.365378 11.00000 0.08678 0.06584 = 0.09071 -0.01915 -0.01791 -0.01169 AFIX 43 H15K 2 -0.069065 0.684231 0.378437 11.00000 -1.20000 AFIX 65 C16K 1 -0.075867 0.762200 0.377505 11.00000 0.07796 0.06957 = 0.08751 -0.02097 -0.01879 -0.00926 C17K 1 -0.093328 0.812426 0.358397 11.00000 0.06905 0.06801 = 0.08089 -0.02164 -0.00986 -0.01037 AFIX 43 H17K 2 -0.089821 0.842254 0.366686 11.00000 -1.20000 AFIX 0 C23K 1 -0.052154 0.761778 0.410794 11.00000 0.08510 0.08598 = 0.09290 -0.02429 -0.02458 -0.00975 AFIX 6 C26K 1 0.003233 0.676286 0.480517 11.00000 0.11470 0.10698 = 0.11713 -0.02124 -0.04016 0.00062 AFIX 43 H26K 2 0.005112 0.641826 0.477355 11.00000 -1.20000 AFIX 5 C27K 1 0.021345 0.688629 0.511420 11.00000 0.09987 0.12507 = 0.11113 -0.02583 -0.03054 -0.00216 C28K 1 0.040836 0.648312 0.538079 11.00000 0.15767 0.14002 = 0.14272 -0.03043 -0.06324 0.01069 AFIX 43 H28K 2 0.041547 0.612364 0.537610 11.00000 -1.20000 AFIX 5 C29K 1 0.059538 0.661309 0.565817 11.00000 0.13947 0.15235 = 0.13503 -0.03419 -0.05229 0.00970 AFIX 43 H29K 2 0.073086 0.634350 0.584869 11.00000 -1.20000 AFIX 5 C30K 1 0.058064 0.713375 0.565153 11.00000 0.12569 0.15197 = 0.12879 -0.03501 -0.04440 0.00658 AFIX 43 H30K 2 0.071465 0.723306 0.583503 11.00000 -1.20000 AFIX 5 C31K 1 0.037181 0.751548 0.537926 11.00000 0.10253 0.13970 = 0.11898 -0.03518 -0.03100 -0.00204 AFIX 43 H31K 2 0.034990 0.787442 0.538521 11.00000 -1.20000 AFIX 5 N32K 4 0.019813 0.740222 0.510620 11.00000 0.10216 0.12642 = 0.11837 -0.03021 -0.03256 -0.00026 AFIX 6 MOLE 13 S18L 6 0.180576 1.043985 0.439008 11.00000 0.12482 0.10930 = 0.17154 -0.04527 -0.02362 -0.02838 O19L 5 0.211356 1.082364 0.406178 11.00000 0.16018 0.12469 = 0.17539 -0.03777 -0.01926 -0.03314 O20L 5 0.209769 1.026800 0.469190 11.00000 0.14576 0.12578 = 0.16798 -0.05120 -0.03556 -0.02343 O21L 5 0.124699 1.060430 0.450616 11.00000 0.14157 0.12799 = 0.19564 -0.05563 -0.01966 -0.01369 AFIX 0 O11L 5 0.068768 0.826978 0.442828 11.00000 0.09781 0.10203 = 0.11084 -0.03111 -0.02121 -0.01233 O22L 5 0.249466 0.856638 0.368037 11.00000 0.07180 0.09488 = 0.11001 -0.01802 -0.04092 0.00502 N8L 4 -0.023146 0.859832 0.474465 11.00000 0.10422 0.12067 = 0.10465 -0.02825 -0.03110 -0.00499 N9L 4 0.019978 0.896108 0.461582 11.00000 0.09890 0.10487 = 0.10180 -0.02702 -0.02822 -0.00200 N24L 4 0.298321 0.937993 0.347726 11.00000 0.09643 0.10594 = 0.10529 -0.00794 -0.04054 -0.00670 N25L 4 0.331617 0.913440 0.324641 11.00000 0.09732 0.12311 = 0.10922 -0.01554 -0.04137 0.00237 AFIX 6 N1L 4 -0.104675 0.783532 0.499093 11.00000 0.11828 0.12745 = 0.08120 -0.03136 -0.02908 -0.00744 C2L 1 -0.145488 0.746063 0.510939 11.00000 0.13517 0.14755 = 0.15551 -0.05473 -0.02351 -0.01936 AFIX 43 H2L 2 -0.136528 0.710523 0.511051 11.00000 -1.20000 AFIX 5 C3L 1 -0.199875 0.756878 0.522960 11.00000 0.13590 0.16127 = 0.14870 -0.05652 -0.02060 -0.01401 AFIX 43 H3L 2 -0.227967 0.729500 0.530172 11.00000 -1.20000 AFIX 5 C4L 1 -0.213473 0.806852 0.524527 11.00000 0.13418 0.16485 = 0.12662 -0.05362 -0.02056 -0.01172 AFIX 43 H4L 2 -0.250841 0.814616 0.533358 11.00000 -1.20000 AFIX 5 C5L 1 -0.171612 0.846325 0.512951 11.00000 0.12497 0.16157 = 0.13540 -0.05916 -0.02199 -0.00352 AFIX 43 H5L 2 -0.179705 0.881738 0.513502 11.00000 -1.20000 AFIX 5 C6L 1 -0.118355 0.832910 0.500716 11.00000 0.11782 0.13412 = 0.10854 -0.04346 -0.01931 -0.01065 C7L 1 -0.073114 0.874912 0.486696 11.00000 0.10726 0.12059 = 0.11376 -0.03364 -0.02861 -0.00169 AFIX 43 H7L 2 -0.079926 0.910800 0.486573 11.00000 -1.20000 AFIX 0 C10L 1 0.065964 0.872365 0.448622 11.00000 0.09678 0.09382 = 0.09556 -0.02251 -0.03147 -0.00670 AFIX 66 C12L 1 0.119574 0.907636 0.433036 11.00000 0.09221 0.08633 = 0.08324 -0.01274 -0.03732 -0.00299 C13L 1 0.124615 0.954448 0.441654 11.00000 0.09695 0.09533 = 0.10348 -0.02566 -0.03032 -0.00707 AFIX 43 H13L 2 0.094585 0.965220 0.457444 11.00000 -1.20000 AFIX 65 C14L 1 0.173595 0.985499 0.427169 11.00000 0.09749 0.09165 = 0.11170 -0.01722 -0.03776 -0.00578 C15L 1 0.217534 0.969738 0.404066 11.00000 0.09696 0.09331 = 0.10691 -0.01708 -0.04170 -0.00210 AFIX 43 H15L 2 0.251009 0.990960 0.394167 11.00000 -1.20000 AFIX 65 C16L 1 0.212493 0.922926 0.395448 11.00000 0.08276 0.08291 = 0.08695 -0.00482 -0.04688 0.00375 C17L 1 0.163513 0.891875 0.409932 11.00000 0.09023 0.09377 = 0.08743 -0.01837 -0.03844 -0.00400 AFIX 43 H17L 2 0.160068 0.859881 0.404042 11.00000 -1.20000 AFIX 0 C23L 1 0.253485 0.903862 0.371906 11.00000 0.08595 0.09209 = 0.09430 -0.01048 -0.04638 0.00391 AFIX 6 C26L 1 0.376590 0.936808 0.303970 11.00000 0.09700 0.11946 = 0.11132 -0.00550 -0.04302 0.00235 AFIX 43 H26L 2 0.391459 0.969242 0.304590 11.00000 -1.20000 AFIX 5 C27L 1 0.402863 0.906401 0.278601 11.00000 0.11100 0.13731 = 0.11484 -0.01323 -0.04793 0.01936 C28L 1 0.449597 0.927485 0.251828 11.00000 0.14111 0.16080 = 0.14941 -0.02857 -0.02452 0.00933 AFIX 43 H28L 2 0.464534 0.961875 0.248642 11.00000 -1.20000 AFIX 5 C29L 1 0.474596 0.897322 0.229455 11.00000 0.14812 0.16423 = 0.14435 -0.02885 -0.03400 0.01981 AFIX 43 H29L 2 0.506896 0.910769 0.210486 11.00000 -1.20000 AFIX 5 C30L 1 0.451899 0.848179 0.235259 11.00000 0.15656 0.16760 = 0.15853 -0.03439 -0.03082 0.01699 AFIX 43 H30L 2 0.468809 0.826509 0.220685 11.00000 -1.20000 AFIX 5 C31L 1 0.404510 0.829936 0.262214 11.00000 0.15785 0.16131 = 0.15773 -0.04050 -0.03055 0.01405 AFIX 43 H31L 2 0.388329 0.796175 0.265157 11.00000 -1.20000 AFIX 5 N32L 4 0.380244 0.857783 0.284475 11.00000 0.12939 0.14394 = 0.13789 -0.02339 -0.04116 0.01366 AFIX 6 MOLE 14 S18M 6 0.025557 0.878342 0.021724 11.00000 0.06478 0.09544 = 0.08583 -0.02049 -0.01793 -0.01891 O19M 5 0.013683 0.834781 0.055927 11.00000 0.07795 0.08265 = 0.09650 -0.01987 -0.02387 -0.01948 O20M 5 0.036406 0.861507 -0.010984 11.00000 0.08005 0.14095 = 0.10707 -0.05137 -0.01240 -0.03698 O21M 5 -0.015119 0.919954 0.019824 11.00000 0.06792 0.09495 = 0.08830 -0.00445 -0.00191 -0.02097 AFIX 0 O11M 5 0.253687 0.905759 0.069684 11.00000 0.06861 0.09781 = 0.10967 -0.02063 -0.02870 -0.01122 O22M 5 0.216560 1.059896 -0.027386 11.00000 0.06828 0.07757 = 0.10825 -0.00916 -0.02306 -0.01169 N8M 4 0.231437 0.809372 0.118396 11.00000 0.07812 0.10242 = 0.10544 -0.01723 -0.02249 0.00043 N9M 4 0.194818 0.830916 0.095348 11.00000 0.07318 0.09581 = 0.10142 -0.01945 -0.01745 -0.00206 N24M 4 0.133873 1.074757 -0.040350 11.00000 0.06678 0.07317 = 0.07954 -0.02258 -0.01924 -0.00617 AFIX 43 H24M 2 0.099781 1.063356 -0.038076 11.00000 -1.20000 AFIX 0 N25M 4 0.149952 1.126053 -0.061613 11.00000 0.06859 0.07756 = 0.08897 -0.01997 -0.02757 -0.00742 AFIX 6 N1M 4 0.311114 0.782573 0.158222 11.00000 0.10340 0.10970 = 0.12621 -0.03512 -0.02396 0.01756 C2M 1 0.347651 0.769419 0.180557 11.00000 0.11222 0.11955 = 0.13344 -0.03132 -0.03286 0.01417 AFIX 43 H2M 2 0.380134 0.791595 0.174311 11.00000 -1.20000 AFIX 5 C3M 1 0.340107 0.725125 0.212173 11.00000 0.12133 0.12649 = 0.13744 -0.02832 -0.03232 0.01374 AFIX 43 H3M 2 0.367804 0.716227 0.226780 11.00000 -1.20000 AFIX 5 C4M 1 0.292903 0.693989 0.222556 11.00000 0.11704 0.11065 = 0.12226 -0.03631 -0.02398 0.02436 AFIX 43 H4M 2 0.286786 0.663707 0.244712 11.00000 -1.20000 AFIX 5 C5M 1 0.253792 0.707339 0.200120 11.00000 0.11508 0.10693 = 0.12054 -0.03006 -0.02338 0.01860 AFIX 43 H5M 2 0.220490 0.686284 0.206457 11.00000 -1.20000 AFIX 5 C6M 1 0.264468 0.751630 0.168633 11.00000 0.10506 0.10317 = 0.10927 -0.03483 -0.02334 0.02176 C7M 1 0.224440 0.765565 0.143288 11.00000 0.09618 0.09757 = 0.10314 -0.02491 -0.01619 0.00774 AFIX 43 H7M 2 0.194680 0.741587 0.146219 11.00000 -1.20000 AFIX 0 C10M 1 0.213813 0.878857 0.070415 11.00000 0.06942 0.09251 = 0.09123 -0.02610 -0.02130 -0.00240 AFIX 66 C12M 1 0.170654 0.905340 0.045518 11.00000 0.06638 0.08423 = 0.08946 -0.02352 -0.02040 -0.00608 C13M 1 0.122022 0.881446 0.044337 11.00000 0.06225 0.07550 = 0.07896 -0.02236 -0.01458 -0.00661 AFIX 43 H13M 2 0.111922 0.845475 0.059762 11.00000 -1.20000 AFIX 65 C14M 1 0.088166 0.910182 0.020586 11.00000 0.06219 0.07454 = 0.07513 -0.02163 -0.01343 -0.00806 C15M 1 0.102943 0.962813 -0.001983 11.00000 0.05581 0.07386 = 0.07509 -0.02338 -0.00809 -0.00473 AFIX 43 H15M 2 0.079804 0.982453 -0.018215 11.00000 -1.20000 AFIX 65 C16M 1 0.151575 0.986708 -0.000802 11.00000 0.06194 0.07235 = 0.08442 -0.01980 -0.01644 -0.00604 C17M 1 0.185431 0.957972 0.022948 11.00000 0.06320 0.08298 = 0.08464 -0.02340 -0.01480 -0.00231 AFIX 43 H17M 2 0.218669 0.974304 0.023755 11.00000 -1.20000 AFIX 0 C23M 1 0.168141 1.042049 -0.023217 11.00000 0.06269 0.07387 = 0.07054 -0.02228 -0.01277 -0.00719 AFIX 6 C26M 1 0.116020 1.157732 -0.078995 11.00000 0.06490 0.08015 = 0.07504 -0.02527 -0.02341 -0.00347 AFIX 43 H26M 2 0.079638 1.146652 -0.078715 11.00000 -1.20000 AFIX 5 C27M 1 0.139232 1.213217 -0.099507 11.00000 0.07526 0.08162 = 0.07108 -0.02300 -0.02514 -0.00250 C28M 1 0.106366 1.251600 -0.117502 11.00000 0.07987 0.08595 = 0.09283 -0.01789 -0.03413 -0.00202 AFIX 43 H28M 2 0.069476 1.242849 -0.117854 11.00000 -1.20000 AFIX 5 C29M 1 0.128343 1.303632 -0.135218 11.00000 0.10080 0.08992 = 0.10700 -0.01603 -0.04162 -0.00918 AFIX 43 H29M 2 0.106872 1.331243 -0.148137 11.00000 -1.20000 AFIX 5 C30M 1 0.181214 1.314262 -0.133700 11.00000 0.10869 0.10522 = 0.13576 -0.01151 -0.05259 -0.01719 AFIX 43 H30M 2 0.196764 1.349758 -0.145114 11.00000 -1.20000 AFIX 5 C31M 1 0.212053 1.273637 -0.115657 11.00000 0.09833 0.10054 = 0.12662 -0.01098 -0.04471 -0.02014 AFIX 43 H31M 2 0.249438 1.281466 -0.115799 11.00000 -1.20000 AFIX 5 N32M 4 0.191564 1.223521 -0.097904 11.00000 0.08152 0.09549 = 0.09905 -0.01349 -0.03742 -0.01323 AFIX 6 MOLE 15 S18N 6 0.366445 1.257515 0.072789 11.00000 0.09017 0.15177 = 0.12063 -0.02868 -0.04413 -0.03232 O19N 5 0.369185 1.226156 0.110092 11.00000 0.11419 0.18210 = 0.13037 -0.01790 -0.05681 -0.03829 O20N 5 0.358142 1.313577 0.068082 11.00000 0.11719 0.15241 = 0.14268 -0.03205 -0.04441 -0.03702 O21N 5 0.412199 1.248729 0.045015 11.00000 0.10574 0.21276 = 0.14280 -0.06085 -0.04810 -0.02716 AFIX 0 O11N 5 0.216206 1.171810 -0.015902 11.00000 0.06628 0.10396 = 0.08677 -0.03158 -0.01865 -0.00536 O22N 5 0.109756 1.197146 0.094762 11.00000 0.06758 0.09238 = 0.09320 -0.02633 -0.02610 -0.00498 N8N 4 0.305775 1.166528 -0.059304 11.00000 0.08346 0.11098 = 0.09927 -0.03197 -0.01444 -0.02106 N9N 4 0.309972 1.184760 -0.030503 11.00000 0.07239 0.09233 = 0.08937 -0.01743 -0.01807 -0.01105 N24N 4 0.148299 1.227546 0.133653 11.00000 0.08293 0.08808 = 0.09269 -0.02028 -0.02862 0.00214 N25N 4 0.093682 1.225358 0.153926 11.00000 0.08808 0.07912 = 0.10237 -0.02250 -0.01997 0.00008 AFIX 6 N1N 4 0.273550 1.131742 -0.108666 11.00000 0.10160 0.09589 = 0.10562 -0.03023 -0.02451 -0.01830 C2N 1 0.257803 1.112654 -0.133294 11.00000 0.11425 0.11906 = 0.11591 -0.04393 -0.03047 -0.01782 AFIX 43 H2N 2 0.219355 1.105778 -0.130786 11.00000 -1.20000 AFIX 5 C3N 1 0.294989 1.102580 -0.162088 11.00000 0.11918 0.13873 = 0.12403 -0.05800 -0.02617 -0.01736 AFIX 43 H3N 2 0.282316 1.087563 -0.178413 11.00000 -1.20000 AFIX 5 C4N 1 0.350014 1.114133 -0.167209 11.00000 0.12261 0.15511 = 0.12992 -0.06285 -0.02576 -0.01904 AFIX 43 H4N 2 0.376061 1.108135 -0.187392 11.00000 -1.20000 AFIX 5 C5N 1 0.367367 1.134883 -0.142332 11.00000 0.11750 0.17312 = 0.13349 -0.07124 -0.02225 -0.01886 AFIX 43 H5N 2 0.405530 1.143149 -0.144985 11.00000 -1.20000 AFIX 5 C6N 1 0.328048 1.143127 -0.113870 11.00000 0.10577 0.11681 = 0.10806 -0.03840 -0.02312 -0.01885 C7N 1 0.345695 1.163180 -0.085927 11.00000 0.08935 0.12127 = 0.10399 -0.03766 -0.01501 -0.01817 AFIX 43 H7N 2 0.383192 1.172692 -0.087594 11.00000 -1.20000 AFIX 0 C10N 1 0.261929 1.181404 -0.006773 11.00000 0.07131 0.08913 = 0.08640 -0.01660 -0.02200 -0.00869 AFIX 66 C12N 1 0.261681 1.199202 0.025041 11.00000 0.06876 0.09637 = 0.08952 -0.02211 -0.02338 -0.00969 C13N 1 0.309466 1.217240 0.031812 11.00000 0.06952 0.09377 = 0.09826 -0.01835 -0.03012 -0.00977 AFIX 43 H13N 2 0.344164 1.218306 0.015147 11.00000 -1.20000 AFIX 65 C14N 1 0.306484 1.233719 0.062965 11.00000 0.08247 0.10729 = 0.10232 -0.02352 -0.03306 -0.01057 C15N 1 0.255716 1.232159 0.087347 11.00000 0.08201 0.10164 = 0.10332 -0.02649 -0.03252 -0.01206 AFIX 43 H15N 2 0.253678 1.243421 0.108639 11.00000 -1.20000 AFIX 65 C16N 1 0.207930 1.214121 0.080577 11.00000 0.07462 0.06911 = 0.08284 -0.00840 -0.03020 -0.00274 C17N 1 0.210911 1.197642 0.049424 11.00000 0.06802 0.07981 = 0.08543 -0.01444 -0.02579 -0.00809 AFIX 43 H17N 2 0.178252 1.185314 0.044796 11.00000 -1.20000 AFIX 0 C23N 1 0.148333 1.211030 0.103958 11.00000 0.07443 0.07379 = 0.08779 -0.01356 -0.02786 -0.00252 AFIX 6 C26N 1 0.082092 1.237054 0.184982 11.00000 0.09542 0.09503 = 0.10587 -0.02992 -0.01990 0.00219 AFIX 43 H26N 2 0.109349 1.249580 0.194691 11.00000 -1.20000 AFIX 5 C27N 1 0.022392 1.229051 0.203880 11.00000 0.09475 0.06953 = 0.09904 -0.02032 -0.01892 0.00370 C28N 1 0.005310 1.238495 0.237388 11.00000 0.10176 0.07833 = 0.10114 -0.02616 -0.02194 0.00723 AFIX 43 H28N 2 0.031318 1.248702 0.249141 11.00000 -1.20000 AFIX 5 C29N 1 -0.051009 1.232768 0.253744 11.00000 0.10379 0.10454 = 0.10601 -0.03381 -0.01738 0.00703 AFIX 43 H29N 2 -0.064335 1.238722 0.277056 11.00000 -1.20000 AFIX 5 C30N 1 -0.086664 1.218471 0.235714 11.00000 0.09600 0.08692 = 0.10172 -0.02333 -0.01376 0.00674 AFIX 43 H30N 2 -0.125435 1.215160 0.246095 11.00000 -1.20000 AFIX 5 C31N 1 -0.066517 1.208834 0.202487 11.00000 0.09230 0.06412 = 0.10217 -0.01719 -0.01496 0.00193 AFIX 43 H31N 2 -0.091833 1.197386 0.190820 11.00000 -1.20000 AFIX 5 N32N 4 -0.012713 1.214920 0.185909 11.00000 0.09327 0.06268 = 0.08999 -0.01684 -0.01498 0.00133 AFIX 6 MOLE 16 S18O 6 -0.095216 0.926295 0.132627 11.00000 0.09846 0.09756 = 0.10674 -0.04354 -0.03258 -0.01058 O19O 5 -0.088861 0.959275 0.094542 11.00000 0.12597 0.10026 = 0.11154 -0.04019 -0.04826 -0.03475 O20O 5 -0.151991 0.919029 0.152902 11.00000 0.10653 0.13508 = 0.14207 -0.06657 -0.02976 -0.02224 O21O 5 -0.066931 0.875936 0.136977 11.00000 0.14779 0.10481 = 0.12114 -0.05573 -0.04674 0.00275 AFIX 0 O11O 5 0.020844 1.121598 0.155969 11.00000 0.07057 0.06796 = 0.08113 -0.02417 -0.02521 -0.00407 O22O 5 0.051019 0.959859 0.243084 11.00000 0.07865 0.07276 = 0.09479 -0.01959 -0.02619 -0.00002 N8O 4 -0.022903 1.185421 0.105473 11.00000 0.05689 0.07528 = 0.06951 -0.01986 -0.00855 0.00007 N9O 4 -0.037141 1.132828 0.115115 11.00000 0.05412 0.07207 = 0.05752 -0.01698 -0.00625 0.00121 N24O 4 0.005975 0.879619 0.251894 11.00000 0.08146 0.07445 = 0.09798 -0.01251 -0.03031 -0.00253 N25O 4 0.037405 0.860661 0.279607 11.00000 0.08221 0.08358 = 0.09348 -0.01155 -0.02945 -0.00190 AFIX 6 N1O 4 0.013060 1.282977 0.095837 11.00000 0.09683 0.08797 = 0.10538 -0.02087 -0.02874 0.00493 C2O 1 0.029175 1.333037 0.091297 11.00000 0.11500 0.10069 = 0.13433 -0.03390 -0.02893 0.00017 AFIX 43 H2O 2 0.052773 1.338262 0.106495 11.00000 -1.20000 AFIX 5 C3O 1 0.012983 1.377231 0.065537 11.00000 0.13707 0.10539 = 0.15392 -0.02141 -0.04583 -0.00303 AFIX 43 H3O 2 0.024036 1.412321 0.063867 11.00000 -1.20000 AFIX 5 C4O 1 -0.018916 1.370711 0.042401 11.00000 0.13123 0.10554 = 0.14635 -0.01988 -0.04040 -0.00044 AFIX 43 H4O 2 -0.029668 1.400950 0.024049 11.00000 -1.20000 AFIX 5 C5O 1 -0.035471 1.318951 0.046134 11.00000 0.11974 0.10275 = 0.12595 -0.01302 -0.04237 0.00002 AFIX 43 H5O 2 -0.057999 1.312977 0.030550 11.00000 -1.20000 AFIX 5 C6O 1 -0.018485 1.276747 0.072857 11.00000 0.08658 0.09052 = 0.09714 -0.02124 -0.01743 0.00470 C7O 1 -0.037486 1.221108 0.078524 11.00000 0.08943 0.08937 = 0.07971 -0.01528 -0.02494 0.00459 AFIX 43 H7O 2 -0.058929 1.213051 0.063067 11.00000 -1.20000 AFIX 0 C10O 1 -0.012355 1.102367 0.143433 11.00000 0.05496 0.06392 = 0.06140 -0.02317 -0.01130 0.00105 AFIX 66 C12O 1 -0.023479 1.043689 0.155931 11.00000 0.05086 0.06402 = 0.06511 -0.02236 -0.01370 -0.00065 C13O 1 -0.052916 1.016870 0.139683 11.00000 0.06462 0.07050 = 0.06893 -0.02270 -0.01958 -0.00482 AFIX 43 H13O 2 -0.067500 1.036489 0.118458 11.00000 -1.20000 AFIX 65 C14O 1 -0.061015 0.961345 0.154491 11.00000 0.06235 0.06902 = 0.07483 -0.02289 -0.01323 -0.00568 C15O 1 -0.039676 0.932639 0.185546 11.00000 0.06993 0.06975 = 0.07794 -0.02069 -0.01521 -0.00328 AFIX 43 H15O 2 -0.045211 0.894690 0.195667 11.00000 -1.20000 AFIX 65 C16O 1 -0.010239 0.959457 0.201795 11.00000 0.06205 0.06560 = 0.07505 -0.01796 -0.01308 -0.00095 C17O 1 -0.002140 1.014982 0.186987 11.00000 0.04601 0.06547 = 0.06250 -0.02020 -0.00774 -0.00059 AFIX 43 H17O 2 0.017979 1.033312 0.198092 11.00000 -1.20000 AFIX 0 C23O 1 0.017861 0.932220 0.233807 11.00000 0.07148 0.07245 = 0.07797 -0.01699 -0.01700 -0.00004 AFIX 6 C26O 1 0.033258 0.811533 0.299637 11.00000 0.09393 0.08140 = 0.09551 -0.01405 -0.03205 -0.00277 AFIX 43 H26O 2 0.008974 0.785740 0.297815 11.00000 -1.20000 AFIX 5 C27O 1 0.071243 0.799446 0.326335 11.00000 0.06277 0.07336 = 0.06988 -0.02196 -0.00592 0.00629 C28O 1 0.072397 0.748134 0.350253 11.00000 0.07569 0.07259 = 0.09204 -0.01556 -0.02038 0.00250 AFIX 43 H28O 2 0.048223 0.720557 0.350663 11.00000 -1.20000 AFIX 5 C29O 1 0.109813 0.737434 0.373900 11.00000 0.09968 0.08823 = 0.11710 -0.01804 -0.04312 0.00886 AFIX 43 H29O 2 0.111590 0.702378 0.390995 11.00000 -1.20000 AFIX 5 C30O 1 0.143833 0.778123 0.372093 11.00000 0.08649 0.08273 = 0.10338 -0.01986 -0.03054 0.01381 AFIX 43 H30O 2 0.170341 0.771498 0.387584 11.00000 -1.20000 AFIX 5 C31O 1 0.139797 0.828764 0.347852 11.00000 0.07636 0.08047 = 0.09024 -0.03068 -0.02079 0.01605 AFIX 43 H31O 2 0.162780 0.857049 0.347726 11.00000 -1.20000 AFIX 5 N32O 4 0.104825 0.839858 0.324424 11.00000 0.06763 0.06930 = 0.08201 -0.02250 -0.01289 0.00786 AFIX 6 MOLE 17 S18P 6 0.396369 1.058339 0.203952 11.00000 0.13506 0.14732 = 0.16888 -0.03740 -0.06335 -0.02658 O19P 5 0.399101 1.048160 0.242088 11.00000 0.16369 0.15226 = 0.17044 -0.03758 -0.07148 -0.02300 O20P 5 0.373367 1.109388 0.187552 11.00000 0.16675 0.14153 = 0.20160 -0.03515 -0.08997 -0.02186 O21P 5 0.448444 1.049739 0.181130 11.00000 0.13618 0.16564 = 0.18506 -0.05321 -0.05004 -0.03187 AFIX 0 O11P 5 0.164816 0.927111 0.248542 11.00000 0.09367 0.09188 = 0.09768 -0.02461 -0.02658 0.00671 O22P 5 0.284539 0.896387 0.145671 11.00000 0.07171 0.10141 = 0.10192 -0.02465 -0.02533 0.00648 N8P 4 0.137046 0.966662 0.299538 11.00000 0.10086 0.06776 = 0.09244 -0.00255 -0.03004 0.02048 N9P 4 0.190727 0.977342 0.280415 11.00000 0.10537 0.09676 = 0.10275 -0.02696 -0.02875 0.00986 N24P 4 0.377279 0.923500 0.123630 11.00000 0.07341 0.11420 = 0.10578 -0.02425 -0.02047 -0.00204 N25P 4 0.377388 0.891613 0.101735 11.00000 0.09723 0.12938 = 0.11946 -0.03616 -0.02206 -0.00516 AFIX 6 N1P 4 0.032608 0.945232 0.330545 11.00000 0.10296 0.08145 = 0.07375 -0.00940 -0.03378 0.01231 C2P 1 -0.021540 0.935838 0.345617 11.00000 0.10357 0.08754 = 0.08769 -0.00964 -0.03053 0.00777 AFIX 43 H2P 2 -0.041961 0.913664 0.337399 11.00000 -1.20000 AFIX 5 C3P 1 -0.048831 0.956960 0.372507 11.00000 0.10932 0.10468 = 0.09821 -0.02285 -0.02579 0.00685 AFIX 43 H3P 2 -0.087715 0.950609 0.381780 11.00000 -1.20000 AFIX 5 C4P 1 -0.020107 0.986997 0.385851 11.00000 0.11262 0.11193 = 0.10836 -0.03281 -0.02977 0.01020 AFIX 43 H4P 2 -0.038354 1.001130 0.404893 11.00000 -1.20000 AFIX 5 C5P 1 0.036474 0.996606 0.371076 11.00000 0.10604 0.09251 = 0.09680 -0.02696 -0.03180 0.01381 AFIX 43 H5P 2 0.057735 1.017654 0.379631 11.00000 -1.20000 AFIX 5 C6P 1 0.060840 0.974966 0.343859 11.00000 0.10233 0.08910 = 0.09549 -0.02154 -0.03287 0.01393 C7P 1 0.120830 0.986447 0.326447 11.00000 0.10210 0.07231 = 0.10088 -0.01181 -0.03213 0.01438 AFIX 43 H7P 2 0.144595 1.006182 0.334281 11.00000 -1.20000 AFIX 0 C10P 1 0.204087 0.956599 0.254272 11.00000 0.09035 0.06891 = 0.09212 -0.01093 -0.03775 0.01706 AFIX 66 C12P 1 0.257360 0.966281 0.227515 11.00000 0.09443 0.09550 = 0.09963 -0.02102 -0.03540 0.00994 C13P 1 0.296547 1.001448 0.229355 11.00000 0.10458 0.10198 = 0.12132 -0.02684 -0.04427 0.00521 AFIX 43 H13P 2 0.288510 1.018988 0.247801 11.00000 -1.20000 AFIX 65 C14P 1 0.347493 1.010950 0.204205 11.00000 0.09953 0.11375 = 0.12019 -0.02679 -0.04455 0.00047 C15P 1 0.359253 0.985286 0.177215 11.00000 0.10286 0.11914 = 0.12797 -0.03127 -0.03815 -0.00434 AFIX 43 H15P 2 0.394072 0.991780 0.160026 11.00000 -1.20000 AFIX 65 C16P 1 0.320066 0.950119 0.175375 11.00000 0.08283 0.08614 = 0.08913 -0.00614 -0.03699 0.01157 C17P 1 0.269120 0.940616 0.200524 11.00000 0.08885 0.08672 = 0.09738 -0.01575 -0.03120 0.00746 AFIX 43 H17P 2 0.242338 0.916581 0.199267 11.00000 -1.20000 AFIX 0 C23P 1 0.326820 0.919708 0.147294 11.00000 0.07672 0.09758 = 0.09513 -0.01327 -0.02761 0.00252 AFIX 6 C26P 1 0.419598 0.884784 0.076691 11.00000 0.10621 0.15043 = 0.13154 -0.05085 -0.01470 -0.00439 AFIX 43 H26P 2 0.454748 0.902494 0.071281 11.00000 -1.20000 AFIX 5 C27P 1 0.407771 0.846975 0.057485 11.00000 0.12465 0.16150 = 0.14841 -0.06388 -0.01620 -0.00763 C28P 1 0.449477 0.834938 0.031883 11.00000 0.14008 0.18003 = 0.16337 -0.07437 -0.00737 -0.00207 AFIX 43 H28P 2 0.485390 0.851520 0.025552 11.00000 -1.20000 AFIX 5 C29P 1 0.437916 0.797876 0.015420 11.00000 0.16358 0.18725 = 0.17535 -0.08063 -0.01390 -0.00507 AFIX 43 H29P 2 0.465720 0.788736 -0.002583 11.00000 -1.20000 AFIX 5 C30P 1 0.385996 0.774947 0.025597 11.00000 0.16360 0.17963 = 0.16859 -0.07608 -0.01608 0.00032 AFIX 43 H30P 2 0.377428 0.748870 0.015135 11.00000 -1.20000 AFIX 5 C31P 1 0.345995 0.789543 0.051008 11.00000 0.14038 0.14508 = 0.13933 -0.04974 -0.03550 0.00247 AFIX 43 H31P 2 0.309528 0.774264 0.056977 11.00000 -1.20000 AFIX 5 N32P 4 0.356330 0.824381 0.067670 11.00000 0.11302 0.10995 = 0.10293 -0.01688 -0.03473 0.01110 AFIX 6 MOLE 18 PART 1 ZN1Z 7 0.301412 0.570163 0.356374 10.40000 0.06922 0.06179 = 0.06886 -0.02042 -0.01804 0.02008 O2Z 5 0.254475 0.632229 0.366702 10.40000 0.05164 0.04133 = 0.05169 -0.01142 -0.00809 0.00600 O3Z 5 0.274474 0.587044 0.307087 10.40000 0.05990 0.05996 = 0.05906 -0.02527 -0.01100 0.02482 O4Z 5 0.343851 0.505312 0.347196 10.40000 0.07870 0.05844 = 0.07008 -0.01913 -0.01854 0.01975 O5Z 5 0.325986 0.551323 0.406513 10.40000 0.07720 0.06091 = 0.06429 -0.01631 -0.01906 0.00461 O6Z 5 0.232461 0.519580 0.382973 10.40000 0.07603 0.06585 = 0.07252 -0.03074 -0.00833 0.01078 O1Z 5 0.369441 0.619959 0.330323 10.40000 0.06536 0.06600 = 0.06936 -0.01734 -0.01583 0.01781 N1Z 4 0.439893 0.671994 0.287063 10.40000 0.06358 0.06340 = 0.06686 -0.01146 -0.01370 0.02257 C1Z 1 0.399440 0.635355 0.298108 10.40000 0.06463 0.06499 = 0.06746 -0.01269 -0.01491 0.02106 AFIX 43 H1Z 2 0.392571 0.619552 0.280433 10.40000 -1.20000 AFIX 5 C2Z 1 0.453479 0.698129 0.312366 10.40000 0.06125 0.07042 = 0.06396 -0.01388 -0.00245 0.01405 AFIX 33 H2Z1 2 0.484562 0.723979 0.299118 10.40000 -1.50000 H2Z2 2 0.463959 0.670964 0.333913 10.40000 -1.50000 H2Z3 2 0.421051 0.717018 0.321080 10.40000 -1.50000 AFIX 5 C3Z 1 0.473950 0.687512 0.249256 10.40000 0.05807 0.05234 = 0.06290 -0.00417 -0.01380 0.04047 AFIX 33 H3Z1 2 0.501633 0.715129 0.246450 10.40000 -1.50000 H3Z2 2 0.450251 0.701864 0.231065 10.40000 -1.50000 H3Z3 2 0.492875 0.655982 0.244821 10.40000 -1.50000 AFIX 0 PART 2 O7Z 5 0.268423 0.500433 0.372228 10.25000 0.07102 MOLE 19 PART 1 AFIX 6 C1S 1 0.225159 0.872995 0.492591 10.40000 0.08227 0.08487 = 0.07343 -0.02201 -0.03186 0.00696 AFIX 43 H1S 2 0.222586 0.906285 0.497502 10.40000 -1.20000 AFIX 5 C2S 1 0.278955 0.816131 0.466406 10.40000 0.08037 0.08217 = 0.07398 -0.02268 -0.03420 0.00635 AFIX 33 H2S1 2 0.316610 0.817150 0.451425 10.40000 -1.50000 H2S2 2 0.251902 0.810431 0.452581 10.40000 -1.50000 H2S3 2 0.275241 0.786634 0.490156 10.40000 -1.50000 AFIX 5 C3S 1 0.313702 0.907299 0.458601 10.40000 0.08051 0.08343 = 0.06730 -0.02718 -0.03190 0.00799 AFIX 33 H3S1 2 0.345646 0.893310 0.444899 10.40000 -1.50000 H3S2 2 0.324551 0.916083 0.479084 10.40000 -1.50000 H3S3 2 0.301171 0.939780 0.441519 10.40000 -1.50000 AFIX 5 N1S 4 0.268750 0.866785 0.473901 10.40000 0.08139 0.08319 = 0.07145 -0.02378 -0.03372 0.00634 O1S 5 0.181040 0.842245 0.507223 10.40000 0.08530 0.09421 = 0.08572 -0.01474 -0.03400 0.00275 PART 2 AFIX 6 C4S 1 0.289060 0.902862 0.465266 10.35000 0.08188 0.08444 = 0.07229 -0.02310 -0.03396 0.00667 AFIX 43 H4S 2 0.285685 0.934198 0.472665 10.35000 -1.20000 AFIX 5 C5S 1 0.251479 0.816102 0.471170 10.35000 0.08416 0.08443 = 0.07591 -0.02293 -0.03153 0.00609 AFIX 33 H5S1 2 0.218713 0.793053 0.485681 10.35000 -1.50000 H5S2 2 0.285166 0.796976 0.476743 10.35000 -1.50000 H5S3 2 0.252051 0.825247 0.444367 10.35000 -1.50000 AFIX 5 C6S 1 0.201596 0.870470 0.509193 10.35000 0.08233 0.08443 = 0.07415 -0.02377 -0.03428 0.00598 AFIX 33 H6S1 2 0.177002 0.838492 0.517452 10.35000 -1.50000 H6S2 2 0.181288 0.902447 0.498328 10.35000 -1.50000 H6S3 2 0.214410 0.874119 0.530690 10.35000 -1.50000 AFIX 5 N2S 4 0.249265 0.865051 0.481129 10.35000 0.08255 0.08436 = 0.07321 -0.02256 -0.03368 0.00661 O2S 5 0.330480 0.899943 0.441346 10.35000 0.08642 0.08862 = 0.07827 -0.02547 -0.03190 0.00713 AFIX 6 MOLE 20 PART 1 C1T 1 0.311816 0.809022 0.783016 10.50000 0.06842 0.07275 = 0.07853 -0.02652 -0.01260 0.00663 AFIX 43 H1T 2 0.299160 0.779816 0.777040 10.50000 -1.20000 AFIX 5 C2T 1 0.327372 0.904877 0.767061 10.50000 0.05663 0.07568 = 0.07415 -0.02573 0.00387 0.01012 AFIX 33 H2T1 2 0.322102 0.937561 0.746946 10.50000 -1.50000 H2T2 2 0.366818 0.901958 0.768103 10.50000 -1.50000 H2T3 2 0.305635 0.906608 0.791047 10.50000 -1.50000 AFIX 5 C3T 1 0.287398 0.868080 0.725908 10.50000 0.08039 0.08488 = 0.08452 -0.02687 -0.01483 0.01376 AFIX 33 H3T1 2 0.288693 0.906829 0.712556 10.50000 -1.50000 H3T2 2 0.248887 0.854323 0.732636 10.50000 -1.50000 H3T3 2 0.310110 0.849722 0.709729 10.50000 -1.50000 AFIX 5 N1T 4 0.308946 0.858225 0.759782 10.50000 0.06740 0.07480 = 0.07750 -0.02522 -0.00725 0.00992 O1T 5 0.330005 0.798647 0.812121 10.50000 0.06842 0.07275 = 0.07853 -0.02652 -0.01260 0.00663 AFIX 0 PART 2 O2T 5 0.316611 0.799964 0.806165 10.40000 0.06842 0.07275 = 0.07853 -0.02652 -0.01260 0.00663 MOLE 21 PART 1 AFIX 6 C1U 1 -0.238097 0.725370 0.382722 10.50000 0.07738 0.09636 = 0.10563 -0.02344 0.00411 -0.01235 AFIX 43 H1U 2 -0.241646 0.704074 0.367505 10.50000 -1.20000 AFIX 5 C2U 1 -0.206088 0.734480 0.435617 10.50000 0.04958 0.09034 = 0.08938 -0.00860 0.01756 -0.02063 AFIX 33 H2U1 2 -0.186885 0.712531 0.454906 10.50000 -1.50000 H2U2 2 -0.242591 0.743730 0.447583 10.50000 -1.50000 H2U3 2 -0.184019 0.767510 0.420869 10.50000 -1.50000 AFIX 5 C3U 1 -0.191729 0.650290 0.419381 10.50000 0.07716 0.09754 = 0.11122 -0.01580 0.01236 -0.01556 AFIX 33 H3U1 2 -0.174884 0.642177 0.441347 10.50000 -1.50000 H3U2 2 -0.163646 0.647999 0.397805 10.50000 -1.50000 H3U3 2 -0.222232 0.624295 0.424531 10.50000 -1.50000 AFIX 5 N1U 4 -0.213155 0.704351 0.411157 10.50000 0.08303 0.09539 = 0.10957 -0.01976 0.00255 -0.01580 O1U 5 -0.257124 0.771138 0.374707 10.50000 0.12272 0.11079 = 0.12920 -0.02666 -0.00676 0.00928 AFIX 0 PART 2 O2U 5 -0.271846 0.739463 0.333856 10.25000 0.05157 MOLE 22 PART 0 O1W 5 0.521635 0.953987 0.524893 11.00000 0.11114 0.07870 = 0.10748 -0.04193 -0.00107 -0.00786 O2W 5 -0.111605 1.116187 0.073979 11.00000 0.08465 0.11073 = 0.09414 -0.02458 -0.01854 0.01237 O3W 5 0.073080 0.531918 0.874336 11.00000 0.11714 0.10734 = 0.13752 -0.01327 -0.02920 0.00976 O4W 5 0.066857 0.633232 0.825449 11.00000 0.12434 0.10776 = 0.09370 -0.00876 -0.02453 0.04647 O5W 5 0.102865 0.760965 0.118259 11.00000 0.11329 0.13193 = 0.14211 -0.04056 -0.03193 -0.01102 O6W 5 -0.016090 0.783110 0.230993 11.00000 0.12809 0.11595 = 0.12575 -0.03927 -0.03177 -0.00098 O7W 5 0.224301 1.251047 0.172450 11.00000 0.13121 0.17388 = 0.15956 -0.04753 -0.04484 -0.01212 O8W 5 -0.185892 1.026786 0.089887 11.00000 0.14499 0.16757 = 0.12623 -0.06285 -0.03644 -0.01440 O9W 5 0.007352 0.787989 0.159061 11.00000 0.18602 0.19756 = 0.22693 -0.14595 -0.00839 -0.04727 O10W 5 0.082362 0.443599 0.843765 11.00000 0.16565 0.15637 = 0.20750 -0.05779 -0.03733 -0.02844 O11W 5 -0.012309 0.991314 0.468608 10.50000 0.03919 0.06465 = 0.05412 -0.01699 -0.00420 -0.00345 O12W 5 0.540236 1.001520 0.420414 10.50000 0.04082 0.07634 = 0.04829 -0.01391 -0.00397 -0.00456 O13W 5 0.311459 0.768758 0.678050 10.50000 0.10438 0.11475 = 0.12830 -0.05106 -0.00125 0.01095 O14W 5 0.663674 0.895029 0.639749 10.50000 0.06285 0.04350 = 0.11403 -0.02992 0.00438 -0.00965 O15W 5 -0.005049 0.368972 0.874099 10.50000 0.07160 0.09145 = 0.08547 -0.01928 -0.01874 -0.00981 O16W 5 0.138346 0.825684 0.619240 10.50000 0.06986 0.06725 = 0.07243 -0.03220 0.00618 -0.00484 O17W 5 0.617204 0.327178 0.873417 10.50000 0.09244 0.07364 = 0.07831 -0.01962 -0.02905 0.00937 O18W 5 0.343069 1.141416 -0.258716 10.50000 0.08193 0.09715 = 0.06773 -0.04371 0.00184 0.01458 O19W 5 0.422199 0.330149 0.969094 10.50000 0.04594 0.09237 = 0.06110 0.00743 -0.02867 -0.00720 O20W 5 0.624117 0.973786 0.531391 10.50000 0.06268 0.06794 = 0.09890 -0.03472 -0.02864 -0.00940 O21W 5 0.052727 0.726165 0.070782 10.50000 0.09309 0.07958 = 0.11451 -0.03887 -0.02837 -0.03291 O22W 5 0.091768 0.474549 0.765811 10.50000 0.05675 0.06758 = 0.11613 -0.02172 -0.00438 0.00176 O23W 5 -0.265013 0.826951 0.300628 10.50000 0.07825 0.09101 = 0.10647 -0.04506 -0.00795 -0.00008 O24W 5 0.231221 0.727393 0.757624 10.50000 0.06840 0.06996 = 0.11103 -0.03042 -0.01289 0.01861 O25W 5 0.585270 0.868170 0.010035 10.50000 0.14137 0.14021 = 0.16120 -0.03551 -0.04554 -0.00201 O26W 5 0.054083 1.378157 0.160140 10.50000 0.07196 0.09504 = 0.09488 -0.03069 -0.01675 0.00793 O27W 5 -0.016821 0.676717 0.179905 10.50000 0.06878 0.07095 = 0.08990 -0.03283 -0.02236 -0.00754 O28W 5 -0.012317 0.615523 0.251938 10.50000 0.07974 0.10117 = 0.10943 -0.02928 -0.02636 0.02363 O29W 5 0.030017 1.097196 0.436795 10.50000 0.10706 0.12546 = 0.11566 -0.01008 -0.02859 -0.01221 O30W 5 0.175491 1.103422 0.336979 10.50000 0.14183 0.11528 = 0.11018 -0.04946 -0.03632 0.01537 O31W 5 0.573274 0.781399 0.258113 10.50000 0.08440 0.09284 = 0.12519 -0.02614 -0.00410 0.03536 O32W 5 0.693209 0.906424 0.556347 10.50000 0.10859 0.14406 = 0.13432 -0.04336 -0.04082 -0.03927 O33W 5 0.773271 0.915242 0.723627 10.50000 0.10814 0.11147 = 0.12415 -0.03001 -0.02725 0.00450 O34W 5 0.370825 0.863487 0.640538 10.50000 0.13599 0.11136 = 0.12216 -0.05485 -0.04001 0.03342 O35W 5 0.295483 1.153052 0.192625 10.50000 0.12581 0.12589 = 0.13827 -0.04827 -0.03284 -0.01656 O36W 5 0.460061 1.177122 0.134443 10.50000 0.08066 0.11480 = 0.11248 -0.00643 -0.02032 0.01150 O37W 5 0.709067 0.562846 0.879293 10.50000 0.14160 0.14003 = 0.12742 -0.05718 -0.01827 -0.00563 O38W 5 0.141107 0.606870 0.397698 10.50000 0.13263 0.12535 = 0.16072 -0.02331 -0.02999 0.01287 O39W 5 0.687617 0.946869 0.682760 10.50000 0.12838 0.12034 = 0.15822 -0.04747 -0.04463 0.00353 O40W 5 0.438335 0.945089 0.430063 10.50000 0.14884 0.15233 = 0.14894 -0.05707 -0.01884 -0.01006 O41W 5 0.265859 1.155845 0.220547 10.50000 0.10234 0.10973 = 0.12881 -0.04096 -0.03738 -0.02585 O42W 5 0.132085 0.997823 0.542379 10.50000 0.14547 0.12855 = 0.12075 -0.03872 -0.01544 0.01975 O43W 5 0.196650 0.791858 0.635350 10.50000 0.11640 0.15299 = 0.16937 -0.00321 -0.02440 0.02808 O44W 5 0.163815 0.788345 0.582904 10.50000 0.13880 0.13414 = 0.15295 -0.02357 -0.00958 -0.00042 O45W 5 0.578132 0.829164 0.020784 10.50000 0.11241 0.13416 = 0.12034 -0.03833 -0.02604 0.00371 O46W 5 0.633544 0.499546 0.879364 10.50000 0.12416 0.13488 = 0.10995 -0.03838 -0.03028 -0.00379 O47W 5 0.689285 0.672668 0.858496 10.50000 0.06114 0.05306 = 0.06052 -0.02522 -0.03987 -0.01515 O48W 5 0.170610 0.964696 0.575171 10.25000 0.10184 O49W 5 0.277950 0.679419 0.102451 10.25000 0.06066 O50W 5 0.761586 0.800092 0.713780 10.25000 0.06525 O51W 5 -0.048271 0.501519 1.001864 10.25000 0.05914 O52W 5 0.082222 0.869948 0.541625 10.25000 0.08402 O53W 5 0.000568 0.460312 0.379552 10.25000 0.06040 O54W 5 0.455639 0.989813 -0.261304 10.25000 0.10006 O55W 5 -0.115682 1.263772 -0.002230 10.25000 0.10353 O56W 5 -0.128625 0.351182 0.825023 10.25000 0.10438 O57W 5 -0.300519 1.039974 0.131900 10.25000 0.11897 O58W 5 0.128812 0.892338 0.632060 10.25000 0.12030 O59W 5 0.063723 0.751525 0.648113 10.25000 0.09452 O60W 5 0.335681 0.968995 -0.036622 10.25000 0.11047 O61W 5 0.024297 1.510702 0.068476 10.25000 0.10942 O62W 5 -0.018662 0.597969 0.663787 10.25000 0.10577 O63W 5 -0.008844 0.574221 0.355570 10.25000 0.06972 O64W 5 0.396276 0.610211 1.084960 10.25000 0.10145 O65W 5 0.100605 0.841779 0.604590 10.25000 0.07878 O66W 5 0.373601 1.035700 -0.234452 10.25000 0.07730 O67W 5 0.468282 0.658285 1.067556 10.25000 0.06321 O68W 5 0.154327 0.571537 0.986262 10.25000 0.10637 O69W 5 0.543508 0.845653 -0.049227 10.25000 0.06103 O70W 5 0.493649 0.908583 0.133508 10.25000 0.05662 O71W 5 0.148993 1.325077 0.210058 10.25000 0.10083 HKLF 4 REM Cu3Zn5 REM R1 = 0.1379 for 14248 Fo > 4sig(Fo) and 0.2743 for all 36227 data REM 4721 parameters refined using 7963 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.199, deepest hole -0.658, 1-sigma level 0.165 Q1 1 0.1735 1.2772 0.2264 11.00000 0.05 1.20 Q2 1 0.3281 1.0392 -0.2248 11.00000 0.05 1.02 Q3 1 0.7407 0.5328 0.4699 11.00000 0.05 0.99 Q4 1 0.3557 0.5270 0.3991 11.00000 0.05 0.99 Q5 1 0.1356 0.8457 0.6573 11.00000 0.05 0.98 Q6 1 0.3222 0.9500 -0.0453 11.00000 0.05 0.97 Q7 1 0.1579 0.9173 0.5987 11.00000 0.05 0.97 Q8 1 0.4712 0.1957 0.8990 11.00000 0.05 0.95 Q9 1 0.3273 1.0104 -0.0619 11.00000 0.05 0.91 Q10 1 0.4137 0.3604 0.9723 11.00000 0.05 0.90 ; _shelx_res_checksum 95273 _shelx_hkl_file ; -2 0 0 -10.899 4.857 5 -2 0 0 -2.4193 4.3298 4 -2 0 0 -0.0274 3.6432 1 2 0 0 -10.825 5.688 1 2 0 0 -1.1847 3.0541 5 -3 0 0 -16.867 8.917 4 -3 0 0 13.4875 10.3038 5 3 0 0 -3.8934 11.9769 4 3 0 0 -9.7691 8.0229 5 3 0 0 -21.072 11.397 1 -4 0 0 696.484 68.332 1 -4 0 0 769.858 71.964 5 -4 0 0 734.228 65.682 4 4 0 0 734.468 56.252 1 4 0 0 820.481 60.122 4 4 0 0 756.615 57.419 3 4 0 0 698.249 59.639 5 -5 0 0 1073.70 95.94 5 5 0 0 1098.81 82.71 4 5 0 0 1112.47 90.94 3 5 0 0 977.807 105.685 1 -6 0 0 2636.81 205.51 5 6 0 0 2510.10 257.80 1 6 0 0 2638.00 192.05 4 -7 0 0 2789.97 209.21 5 7 0 0 2828.60 236.09 3 7 0 0 2595.17 203.53 4 7 0 0 2557.58 205.86 1 -8 0 0 86.8523 25.7868 5 8 0 0 87.1546 18.3285 3 8 0 0 108.395 28.327 1 8 0 0 132.043 26.917 4 -9 0 0 434.772 43.055 5 9 0 0 352.311 29.646 3 9 0 0 376.334 39.296 1 9 0 0 342.389 39.834 4 -10 0 0 1287.18 114.90 5 10 0 0 1289.71 96.18 1 10 0 0 1369.22 87.65 4 10 0 0 1372.44 122.63 3 -11 0 0 39.9171 26.5829 5 11 0 0 11.2925 22.6985 3 11 0 0 70.0942 39.5345 4 11 0 0 58.8135 38.0132 1 -12 0 0 265.145 32.309 5 12 0 0 254.115 44.699 4 12 0 0 271.418 49.178 1 12 0 0 215.921 29.091 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38.8334 5 14 4 -3 -6.9580 38.7059 4 14 4 -3 -7.4140 34.4150 1 14 4 -3 26.1759 23.2154 3 -14 -4 3 -74.573 38.369 5 13 4 -3 52.1862 37.8843 4 13 4 -3 -28.863 34.395 1 13 4 -3 13.4985 22.8849 3 -13 -4 3 -39.642 37.215 5 12 4 -3 32.1099 33.9202 1 12 4 -3 29.3065 24.0031 3 -12 -4 3 26.7129 31.4486 5 11 4 -3 399.616 34.744 3 11 4 -3 353.470 54.876 1 11 4 -3 377.376 48.729 4 -11 -4 3 430.915 57.162 5 10 4 -3 40.4694 34.1161 4 10 4 -3 34.8991 31.5009 1 10 4 -3 27.8115 24.3102 3 -10 -4 3 63.0667 32.3053 5 9 4 -3 529.861 57.688 4 9 4 -3 538.666 45.654 3 9 4 -3 563.431 47.535 1 -9 -4 3 518.253 81.265 5 8 4 -3 2744.52 203.45 2 8 4 -3 2644.00 188.40 1 8 4 -3 2520.29 251.36 4 8 4 -3 2701.20 245.40 3 -8 -4 3 2618.30 197.15 5 7 4 -3 989.955 95.268 3 7 4 -3 894.354 74.376 1 7 4 -3 970.055 80.924 2 7 4 -3 847.402 82.696 4 -7 -4 3 994.514 87.853 5 6 4 -3 168.128 23.971 4 6 4 -3 148.212 22.679 1 6 4 -3 131.148 22.069 2 -6 -4 3 136.154 28.888 5 5 4 -3 822.247 70.263 1 5 4 -3 837.321 103.581 4 5 4 -3 876.623 85.015 3 5 4 -3 885.427 71.331 2 -5 -4 3 789.679 97.395 5 4 4 -3 27.9056 17.3966 4 4 4 -3 -25.543 20.307 3 4 4 -3 11.3128 16.1897 2 4 4 -3 20.1129 17.1608 1 -4 -4 3 13.2278 12.9580 4 -4 -4 3 5.5448 24.4644 5 3 4 -3 1848.40 200.03 2 3 4 -3 1851.26 212.35 4 3 4 -3 1550.63 127.36 1 -3 -4 3 1650.91 130.06 5 -3 -4 3 1221.62 193.40 2 -3 -4 3 1278.57 146.49 1 2 4 -3 -4.4309 23.2596 2 2 4 -3 35.2851 16.8348 4 2 4 -3 14.8870 14.0226 1 -2 -4 3 31.1984 17.8056 2 -2 -4 3 14.0554 23.0321 5 -2 -4 3 15.9361 10.9587 4 -2 -4 3 18.1487 9.8934 1 1 4 -3 576.269 39.523 1 -1 -4 3 444.893 49.619 2 -1 -4 3 540.985 38.664 1 -1 -4 3 706.071 86.831 4 0 4 -3 34.0685 16.3413 2 0 4 -3 26.1557 12.5579 1 0 4 -3 32.8021 15.1199 1 0 -4 3 30.0022 7.0258 4 -1 4 -3 4702.77 338.28 1 -2 4 -3 262.926 28.698 1 -2 4 -3 205.856 25.904 4 2 -4 3 224.524 29.255 1 2 -4 3 193.432 22.110 4 -3 4 -3 15.1200 10.9096 4 3 -4 3 44.0009 25.5261 1 3 -4 3 -7.4412 13.1320 4 -4 4 -3 782.406 75.476 4 4 -4 3 729.753 62.579 1 4 -4 3 742.584 77.410 4 5 -4 3 2006.04 195.34 4 5 -4 3 1978.26 174.08 1 6 -4 3 86.8067 24.5387 4 6 -4 3 118.472 26.889 1 7 -4 3 713.331 78.241 4 7 -4 3 751.759 73.869 1 8 -4 3 52.1033 30.1908 1 8 -4 3 29.8139 23.5434 4 9 -4 3 75.0090 31.8101 1 9 -4 3 20.5879 32.0848 4 10 -4 3 -11.288 37.607 4 10 -4 3 -16.262 34.533 1 11 -4 3 165.084 34.494 4 11 -4 3 183.153 38.860 1 12 -4 3 -27.988 32.384 4 12 -4 3 -21.276 44.620 1 13 -4 3 136.852 37.240 1 14 -4 3 -54.667 42.907 4 14 -4 3 -7.4293 34.7833 1 15 -4 3 -37.502 41.355 4 15 -4 3 -38.415 35.531 1 16 -4 3 17.6321 37.1959 1 16 -4 3 89.7704 42.2909 4 17 -4 3 547.151 56.802 4 17 -4 3 411.510 58.146 1 18 -4 3 -13.408 39.766 1 18 -4 3 -56.678 45.388 4 19 -4 3 15.0261 43.6752 1 19 -4 3 -0.9410 48.9467 4 20 -4 3 -2.7543 31.5643 3 20 -4 3 82.7635 55.7812 1 20 -4 3 28.3458 51.9016 4 21 -4 3 -50.900 52.331 4 21 -4 3 103.333 47.679 1 22 -4 3 -71.335 58.038 1 22 -4 3 35.0992 54.2738 4 23 -4 3 14.5156 55.4903 4 23 -4 3 -17.246 48.273 1 24 -4 3 -73.122 60.760 1 24 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18 3 -3 41.8376 45.3944 1 18 3 -3 -43.152 39.544 4 -18 -3 3 -48.439 35.196 5 17 3 -3 -13.206 21.598 3 17 3 -3 -6.2919 38.0956 4 17 3 -3 -27.493 40.424 1 -17 -3 3 -50.276 41.459 5 16 3 -3 106.427 41.489 4 16 3 -3 135.862 26.954 3 16 3 -3 206.766 44.003 1 -16 -3 3 94.2841 40.5304 5 15 3 -3 -37.061 33.587 4 15 3 -3 29.2122 23.8285 3 15 3 -3 4.7408 35.6458 1 -15 -3 3 -31.462 30.756 5 14 3 -3 328.795 44.110 4 14 3 -3 370.414 44.400 1 14 3 -3 244.866 38.366 3 -14 -3 3 374.101 52.356 5 13 3 -3 -34.767 27.326 1 13 3 -3 24.4648 24.7120 3 13 3 -3 -58.707 38.425 4 -13 -3 3 5.1302 36.7459 5 12 3 -3 193.648 36.308 1 12 3 -3 141.980 28.323 3 12 3 -3 114.141 33.283 4 -12 -3 3 178.143 42.470 5 11 3 -3 -40.151 36.852 4 11 3 -3 -4.0502 25.8924 3 11 3 -3 -65.928 34.386 1 -11 -3 3 37.7953 32.2139 5 10 3 -3 143.650 35.541 1 10 3 -3 118.854 26.023 3 10 3 -3 206.827 37.854 4 -10 -3 3 131.360 41.347 5 9 3 -3 594.999 51.759 1 9 3 -3 743.832 48.783 3 9 3 -3 716.522 83.306 4 -9 -3 3 650.957 82.754 5 8 3 -3 25.6963 20.0657 1 8 3 -3 38.9215 21.5008 3 8 3 -3 44.0313 30.7962 4 -8 -3 3 49.0738 32.5774 5 7 3 -3 627.960 65.570 4 7 3 -3 717.236 54.417 2 7 3 -3 698.910 65.755 3 7 3 -3 657.529 59.290 1 -7 -3 3 679.031 81.421 5 6 3 -3 13.7960 18.3266 2 6 3 -3 -40.495 23.141 3 6 3 -3 0.3546 26.6545 4 6 3 -3 -20.532 20.063 1 -6 -3 3 -22.362 22.730 5 5 3 -3 586.795 55.730 3 5 3 -3 626.099 60.766 2 5 3 -3 510.274 50.935 1 5 3 -3 557.262 79.908 4 -5 -3 3 613.599 60.179 5 4 3 -3 363.480 36.482 3 4 3 -3 326.333 29.668 2 4 3 -3 351.554 41.011 1 4 3 -3 357.585 41.650 4 -4 -3 3 302.109 28.828 4 -4 -3 3 352.651 36.600 5 3 3 -3 775.593 72.132 4 3 3 -3 806.088 71.171 3 3 3 -3 770.015 81.955 2 3 3 -3 681.283 52.062 1 -3 -3 3 559.153 65.027 2 -3 -3 3 614.036 53.292 1 -3 -3 3 688.558 82.853 4 -3 -3 3 703.734 69.750 5 2 3 -3 1522.51 130.55 1 2 3 -3 2065.84 208.95 4 2 3 -3 1765.29 173.78 2 -2 -3 3 1774.40 148.53 3 -2 -3 3 1695.19 205.72 5 -2 -3 3 1368.68 127.18 1 -2 -3 3 1590.81 215.05 2 1 3 -3 198.002 23.749 1 1 3 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38.155 4 13 -3 3 322.409 45.913 1 14 -3 3 -2.6733 32.6041 4 14 -3 3 4.1171 40.3317 1 15 -3 3 -31.874 33.269 1 15 -3 3 -39.542 40.263 4 16 -3 3 25.2792 42.5874 4 16 -3 3 7.8362 34.6869 1 17 -3 3 258.818 50.764 1 17 -3 3 216.915 46.330 4 18 -3 3 -22.138 41.871 1 18 -3 3 52.6753 45.9279 4 18 -3 3 13.4650 25.7150 3 19 -3 3 34.6495 45.9397 4 19 -3 3 10.0632 52.6553 1 19 -3 3 14.8073 26.4365 3 20 -3 3 34.6993 27.5609 3 20 -3 3 3.0722 43.8140 1 20 -3 3 45.6670 52.3923 4 21 -3 3 43.2753 58.5200 1 21 -3 3 103.074 53.690 4 22 -3 3 -67.086 47.194 1 22 -3 3 7.0923 54.5719 4 23 -3 3 28.5921 59.5825 1 23 -3 3 -48.254 55.568 4 24 -3 3 12.3958 46.4969 4 24 -3 3 40.1297 61.8367 1 25 -3 3 10.0288 47.7912 4 26 -3 3 -51.081 45.992 1 26 -3 3 -33.634 44.966 4 27 -3 3 35.2442 40.5481 4 27 -3 3 -8.5294 58.3108 1 28 -3 3 -49.745 47.297 1 28 -3 3 139.136 43.206 4 29 -3 3 -48.016 48.298 1 29 -3 3 43.8960 43.2173 4 28 2 -3 -3.3275 57.0831 4 -28 -2 3 7.9021 47.9559 5 27 2 -3 35.4925 47.1301 4 -27 -2 3 32.3533 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6 456.621 46.722 4 5 -8 6 421.658 56.959 4 5 -8 6 360.818 39.382 1 6 -8 6 38.8956 24.4203 4 6 -8 6 -23.714 32.055 1 7 -8 6 10.6040 23.7702 4 7 -8 6 44.4273 34.8128 1 8 -8 6 126.035 46.422 1 8 -8 6 183.681 29.658 4 9 -8 6 435.144 41.765 4 9 -8 6 379.822 53.127 1 10 -8 6 1266.02 141.52 4 10 -8 6 1302.24 94.32 1 11 -8 6 39.4120 37.5464 1 11 -8 6 -50.041 31.196 4 12 -8 6 39.1931 46.5465 1 12 -8 6 17.1804 35.2164 4 13 -8 6 8.6673 34.3237 4 13 -8 6 -0.5736 38.0488 1 14 -8 6 182.393 42.584 1 14 -8 6 168.700 39.387 4 15 -8 6 -3.0807 38.4549 4 15 -8 6 85.5972 41.2976 1 16 -8 6 31.9994 41.7178 4 16 -8 6 156.259 45.704 1 17 -8 6 -3.9553 44.3910 1 17 -8 6 3.2949 42.5687 4 18 -8 6 17.8487 45.7979 1 18 -8 6 56.3136 46.5450 4 19 -8 6 19.0527 47.5425 1 19 -8 6 -74.969 46.807 4 20 -8 6 63.2133 49.0789 1 20 -8 6 -25.489 50.079 4 21 -8 6 -27.829 48.816 1 21 -8 6 70.8766 52.9808 4 22 -8 6 -37.002 50.302 1 22 -8 6 57.2779 53.2141 4 23 -8 6 34.5529 55.6006 1 23 -8 6 67.9303 54.7148 4 24 -8 6 10.6628 54.0228 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354.248 34.162 1 8 4 -9 382.289 48.129 2 8 4 -9 278.677 37.647 3 -8 -4 9 327.817 60.485 5 7 4 -9 29.4942 19.5925 1 7 4 -9 26.1797 33.0056 2 7 4 -9 -18.085 30.411 3 -7 -4 9 2.7923 33.0115 5 6 4 -9 29.4083 30.6217 3 6 4 -9 18.8049 19.6576 1 6 4 -9 17.5193 34.2393 2 -6 -4 9 -38.815 32.167 5 5 4 -9 176.970 30.347 2 5 4 -9 131.063 27.420 3 5 4 -9 136.459 21.783 1 -5 -4 9 181.670 34.420 5 4 4 -9 -21.120 30.522 3 4 4 -9 23.7342 26.3707 2 4 4 -9 -2.1022 14.0906 1 -4 -4 9 2.4681 11.0189 1 -4 -4 9 0.1852 30.1486 5 3 4 -9 24.6441 26.2798 2 3 4 -9 9.2639 13.8358 1 3 4 -9 8.9732 28.8672 3 -3 -4 9 19.1053 10.1463 1 -3 -4 9 -7.1716 29.1220 5 2 4 -9 61.1889 23.7855 3 2 4 -9 39.9528 12.1847 1 2 4 -9 -16.056 26.184 2 -2 -4 9 24.9297 8.8737 1 -2 -4 9 -28.999 28.381 5 1 4 -9 44.4647 26.5727 3 1 4 -9 17.6438 10.3759 1 1 4 -9 -1.4403 12.1259 1 1 4 -9 19.2225 25.3143 2 -1 -4 9 18.1247 12.9687 4 -1 -4 9 23.4277 21.7650 5 0 4 -9 45.6437 25.5679 2 0 4 -9 33.8229 10.9050 1 0 4 -9 30.0975 9.0339 1 0 -4 9 11.3017 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50.0539 34.9693 2 9 -5 23 104.372 26.989 1 9 -5 23 72.1483 34.8911 4 -10 5 -23 42.3586 34.4052 2 10 -5 23 46.2761 28.9844 1 10 -5 23 74.9443 30.6622 4 -11 5 -23 35.8631 36.9358 2 11 -5 23 5.0537 24.4398 1 11 -5 23 -11.320 31.130 4 -12 5 -23 -18.614 44.395 2 12 -5 23 20.0927 32.2188 1 -13 5 -23 34.4586 37.4617 2 13 -5 23 17.2351 34.4788 1 13 -5 23 61.4143 34.1834 4 -14 5 -23 132.058 41.276 2 14 -5 23 177.701 38.580 4 -15 5 -23 56.0836 38.5141 2 15 -5 23 15.2950 32.3082 1 15 -5 23 46.9586 31.0065 4 -16 5 -23 -31.612 37.844 2 16 -5 23 27.3648 39.5259 1 16 -5 23 57.9382 37.9820 4 -17 5 -23 193.723 42.398 2 17 -5 23 202.530 42.977 4 17 -5 23 177.590 38.849 1 -18 5 -23 -2.4767 36.2086 2 18 -5 23 91.9497 44.6704 1 18 -5 23 15.6522 32.6201 4 -19 5 -23 -11.310 43.695 2 19 -5 23 -54.279 44.570 1 19 -5 23 -8.4054 39.6661 4 -20 5 -23 10.6419 42.9935 2 20 -5 23 41.8268 46.3522 1 20 -5 23 -25.960 42.142 4 -21 5 -23 27.4598 35.5322 2 21 -5 23 37.7048 36.0218 4 21 -5 23 56.0333 47.4385 1 -22 5 -23 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0.00 10 6 34 0.67 0.00 11 6 34 0.56 0.00 -2 7 34 -0.84 0.00 -1 7 34 5.36 0.00 10 7 34 0.84 0.00 11 7 34 -2.28 0.00 -2 8 34 3.94 0.00 -1 8 34 -3.11 0.00 10 8 34 1.40 0.00 11 8 34 1.58 0.00 -2 9 34 1.31 0.00 -1 9 34 -1.11 0.00 10 9 34 -3.66 0.00 11 9 34 -0.39 0.00 -2 10 34 -1.20 0.00 -1 10 34 -3.02 0.00 10 10 34 3.35 0.00 11 10 34 -0.03 0.00 -1 11 34 0.45 0.00 0 11 34 3.78 0.00 9 11 34 -1.11 0.00 10 11 34 -4.18 0.00 -1 12 34 -3.97 0.00 0 12 34 0.95 0.00 1 12 34 -3.83 0.00 8 12 34 -1.91 0.00 9 12 34 0.36 0.00 0 13 34 1.92 0.00 1 13 34 1.59 0.00 2 13 34 -0.24 0.00 3 13 34 -0.84 0.00 4 13 34 -0.28 0.00 5 13 34 4.57 0.00 6 13 34 -1.51 0.00 7 13 34 -0.64 0.00 8 13 34 2.66 0.00 9 13 34 2.22 0.00 2 14 34 0.84 0.00 3 14 34 0.42 0.00 4 14 34 -5.04 0.00 5 14 34 4.39 0.00 6 14 34 2.46 0.00 7 14 34 -0.33 0.00 4 3 35 4.07 0.00 5 3 35 -6.97 0.00 6 3 35 0.69 0.00 2 4 35 2.63 0.00 3 4 35 -3.19 0.00 4 4 35 4.96 0.00 5 4 35 -0.26 0.00 6 4 35 -1.20 0.00 7 4 35 2.05 0.00 8 4 35 9.07 0.00 1 5 35 -1.04 0.00 2 5 35 0.04 0.00 3 5 35 -3.65 0.00 4 5 35 -0.76 0.00 5 5 35 1.11 0.00 6 5 35 3.87 0.00 7 5 35 -4.71 0.00 8 5 35 -2.17 0.00 1 6 35 -0.12 0.00 2 6 35 4.82 0.00 3 6 35 1.84 0.00 4 6 35 -2.53 0.00 5 6 35 -3.35 0.00 6 6 35 -1.84 0.00 7 6 35 2.20 0.00 8 6 35 2.50 0.00 9 6 35 -4.09 0.00 0 7 35 2.55 0.00 1 7 35 -3.46 0.00 2 7 35 -5.55 0.00 3 7 35 2.29 0.00 6 7 35 1.81 0.00 7 7 35 -1.37 0.00 8 7 35 3.42 0.00 9 7 35 3.81 0.00 0 8 35 2.30 0.00 1 8 35 -0.52 0.00 2 8 35 2.71 0.00 3 8 35 2.31 0.00 6 8 35 -3.61 0.00 7 8 35 -3.96 0.00 8 8 35 -1.25 0.00 9 8 35 -4.07 0.00 1 9 35 -1.30 0.00 2 9 35 -4.30 0.00 3 9 35 4.66 0.00 4 9 35 -3.85 0.00 6 9 35 3.67 0.00 7 9 35 -1.21 0.00 8 9 35 1.95 0.00 9 9 35 3.95 0.00 1 10 35 0.19 0.00 2 10 35 2.06 0.00 3 10 35 1.54 0.00 4 10 35 -2.83 0.00 5 10 35 -0.64 0.00 6 10 35 1.21 0.00 7 10 35 2.58 0.00 8 10 35 -2.77 0.00 2 11 35 -4.54 0.00 3 11 35 3.76 0.00 4 11 35 -0.62 0.00 5 11 35 -1.57 0.00 6 11 35 -1.26 0.00 7 11 35 1.96 0.00 8 11 35 -4.54 0.00 3 12 35 0.33 0.00 4 12 35 0.54 0.00 5 12 35 3.13 0.00 6 12 35 -5.77 0.00 0 0 0 0.00 0.00 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.468 -0.046 0.032 2849 735 ' ' 2 0.381 -0.013 0.373 17 5 ' ' 3 0.619 0.013 0.627 17 5 ' ' 4 0.804 0.159 0.312 14 7 ' ' 5 0.300 0.235 0.828 7 1 ' ' 6 0.700 0.765 0.172 7 1 ' ' 7 0.196 0.841 0.688 14 7 ' ' _platon_squeeze_details (replace by semicolon in column 1 when used as .sqf) TITL sad P -1 R = 0.14 CELL 24.6339 26.2771 38.5660 71.19 77.80 87.75 SPGR P-1 C101 0.841 0.715 0.711 ! 3.35 eA-3 C102 0.509 0.571 0.056 ! 2.53 eA-3 C103 1.002 0.389 0.578 ! 2.41 eA-3 C104 0.778 0.215 0.077 ! 2.39 eA-3 C105 0.873 0.666 0.704 ! 2.34 eA-3 Q106 0.286 0.895 0.976 ! 2.32 eA-3 C107 0.484 0.518 0.022 ! 2.26 eA-3 C108 0.836 0.508 0.722 ! 2.15 eA-3 C109 0.522 0.483 0.002 ! 2.11 eA-3 C110 0.904 0.509 0.867 ! 2.09 eA-3 Q111 0.828 0.218 0.027 ! 2.09 eA-3 C112 0.686 0.336 0.978 ! 2.07 eA-3 C113 0.549 0.009 0.139 ! 2.07 eA-3 C114 0.117 0.415 0.469 ! 2.04 eA-3 C115 0.634 0.416 0.049 ! 2.04 eA-3 C116 0.194 0.803 0.922 ! 2.02 eA-3 C117 0.638 0.535 0.967 ! 2.00 eA-3 Q118 0.454 0.039 0.858 ! 2.00 eA-3 Q119 0.514 0.907 0.905 ! 2.00 eA-3 C120 0.249 0.780 0.993 ! 1.98 eA-3 C121 0.861 0.619 0.704 ! 1.98 eA-3 C122 0.437 0.825 0.859 ! 1.98 eA-3 C123 0.086 0.551 0.148 ! 1.97 eA-3 Q124 0.550 0.053 0.198 ! 1.97 eA-3 C125 0.226 0.829 0.971 ! 1.96 eA-3 Q126 0.172 0.827 0.682 ! 1.96 eA-3 C127 0.836 0.402 0.948 ! 1.93 eA-3 C128 0.538 0.010 0.937 ! 1.93 eA-3 C129 0.800 0.182 0.053 ! 1.92 eA-3 C130 0.382 0.997 0.372 ! 1.91 eA-3 C131 0.773 0.139 0.037 ! 1.91 eA-3 Q132 0.173 0.057 0.138 ! 1.91 eA-3 Q133 0.995 0.636 0.414 ! 1.91 eA-3 C134 0.468 0.539 0.048 ! 1.91 eA-3 C135 0.584 0.499 0.980 ! 1.91 eA-3 C136 0.493 0.026 0.026 ! 1.89 eA-3 Q137 0.532 0.809 0.094 ! 1.89 eA-3 Q138 0.195 0.757 0.031 ! 1.88 eA-3 C139 0.383 0.502 0.946 ! 1.88 eA-3 C140 0.119 0.410 0.431 ! 1.88 eA-3 Q141 0.916 0.563 0.604 ! 1.87 eA-3 C142 0.524 0.006 0.992 ! 1.87 eA-3 Q143 0.570 0.953 0.958 ! 1.87 eA-3 C144 0.455 0.021 0.061 ! 1.87 eA-3 Q145 0.406 0.388 0.974 ! 1.87 eA-3 Q146 0.564 0.956 0.991 ! 1.86 eA-3 C147 0.126 0.556 0.500 ! 1.84 eA-3 Q148 0.804 0.228-0.001 ! 1.84 eA-3 C149 0.831 0.540 0.656 ! 1.83 eA-3 Q150 0.797 0.210 0.010 ! 1.81 eA-3 C151 0.821 0.469 0.765 ! 1.80 eA-3 Q152 0.821 0.209 0.979 ! 1.80 eA-3 C153 0.135 0.483 0.317 ! 1.78 eA-3 C154 0.092 0.509 0.500 ! 1.77 eA-3 C155 0.461 0.026 0.995 ! 1.77 eA-3 C156 0.872 0.558 0.680 ! 1.77 eA-3 C157 0.180 0.482 0.155 ! 1.76 eA-3 C158 0.849 0.525 0.753 ! 1.76 eA-3 C159 0.554 0.975 0.923 ! 1.76 eA-3 C160 0.947 0.527 0.453 ! 1.75 eA-3 C161 0.945 0.631 0.751 ! 1.74 eA-3 C162 0.469 0.010 0.851 ! 1.74 eA-3 C163 0.735 0.480 0.987 ! 1.74 eA-3 Q164 0.393 0.906 0.937 ! 1.73 eA-3 Q165 0.467 0.064 0.319 ! 1.73 eA-3 C166 0.313 0.628 0.039 ! 1.73 eA-3 C167 0.624 0.175 0.079 ! 1.73 eA-3 Q168 0.795 0.344 0.033 ! 1.72 eA-3 C169 0.131 0.296 0.297 ! 1.72 eA-3 C170 0.155 0.341 0.517 ! 1.71 eA-3 Q171 0.169 0.284 0.225 ! 1.71 eA-3 C172 0.427 0.523 0.035 ! 1.71 eA-3 C173 0.115 0.355 0.300 ! 1.70 eA-3 C174 0.757 0.179 0.116 ! 1.70 eA-3 C175 0.243 0.799 0.890 ! 1.69 eA-3 Q176 0.830 0.146 0.315 ! 1.69 eA-3 C177 0.369 0.496 0.995 ! 1.69 eA-3 C178 0.454 0.004 0.099 ! 1.69 eA-3 C179 0.532 0.970 0.969 ! 1.68 eA-3 C180 0.713 0.488 0.010 ! 1.67 eA-3 C181 0.663 0.474 0.016 ! 1.66 eA-3 C182 0.829 0.483 0.749 ! 1.65 eA-3 Q183 0.420 0.065 0.985 ! 1.65 eA-3 C184 0.865 0.644 0.477 ! 1.65 eA-3 C185 0.828 0.550 0.846 ! 1.64 eA-3 C186 0.891 0.554 0.561 ! 1.64 eA-3 Q187 0.807 0.390 0.851 ! 1.62 eA-3 C188 0.414 0.833 0.896 ! 1.62 eA-3 Q189 0.969 0.367 0.610 ! 1.62 eA-3 C190 0.545 0.481 0.968 ! 1.62 eA-3 C191 0.171 0.582 0.070 ! 1.62 eA-3 Q192 0.838 0.263 0.924 ! 1.62 eA-3 C193 0.294 0.672 0.971 ! 1.61 eA-3 C194 0.022 0.513 0.538 ! 1.60 eA-3 C195 0.772 0.176-0.001 ! 1.60 eA-3 C196 0.303 0.851 0.870 ! 1.60 eA-3 C197 0.665 0.505 0.993 ! 1.60 eA-3 Q198 0.335 0.032 0.000 ! 1.59 eA-3 Q199 0.187 0.651 0.956 ! 1.59 eA-3 (replace by semicolon in column 1 when used as .sqf) ; _shelx_fab_checksum 35263 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.28266(15) 0.63302(13) 0.55989(9) 0.0758(11) Uani 1 1 d . . . . . Cu2 Cu 0.39634(16) 0.54574(16) 0.76204(10) 0.0909(13) Uani 1 1 d . . . . . Cu3 Cu 0.71074(16) 0.68540(15) 0.65130(9) 0.0833(12) Uani 1 1 d . . . . . Cu4 Cu 0.59267(16) 0.81367(13) 0.44715(9) 0.0774(11) Uani 1 1 d . . . . . Zn5 Zn 0.28258(16) 0.36832(15) 0.73264(10) 0.0936(13) Uani 1 1 d . . . . . Zn6 Zn 0.21460(19) 0.40061(16) 0.94967(11) 0.1163(16) Uani 1 1 d . . . . . Cu7 Cu 0.48444(17) 0.65984(17) 0.85046(11) 0.1005(14) Uani 1 1 d . . . . . Zn8 Zn 0.48240(15) 0.65086(13) 0.63358(9) 0.0755(11) Uani 1 1 d . . . . . Cu9 Cu 0.31322(18) 0.83940(19) 0.32951(12) 0.1193(16) Uani 1 1 d . . . . . Cu10 Cu 0.15435(18) 1.00245(19) 0.15395(12) 0.1152(16) Uani 1 1 d . . . . . Cu11 Cu -0.15322(18) 0.98309(16) 0.28493(10) 0.0964(13) Uani 1 1 d . . . . . Cu12 Cu -0.01504(19) 0.78562(18) 0.46665(11) 0.1121(16) Uani 1 1 d . . . . . Zn13 Zn 0.30450(16) 0.85098(16) 0.10977(11) 0.1009(13) Uani 1 1 d . . . . . Cu14 Cu 0.22892(15) 1.15038(15) -0.06227(10) 0.0892(13) Uani 1 1 d . . . . . Zn15 Zn 0.03080(17) 1.20746(14) 0.13221(10) 0.0948(13) Uani 1 1 d . . . . . Zn16 Zn 0.08761(16) 0.91584(14) 0.28734(10) 0.0882(12) Uani 1 1 d . . . . . S18A S 0.5415(3) 0.4248(4) 0.5593(2) 0.115(3) Uani 1 1 d DG U . . . O19A O 0.5557(6) 0.4575(6) 0.5211(2) 0.127(7) Uani 1 1 d DG U . . . O20A O 0.5094(6) 0.3772(5) 0.5653(4) 0.125(7) Uani 1 1 d DG U . . . O21A O 0.5889(5) 0.4135(7) 0.5771(4) 0.128(7) Uani 1 1 d DG U . . . O11A O 0.3437(7) 0.5784(7) 0.5920(4) 0.071(5) Uani 1 1 d . U . . . O22A O 0.4888(10) 0.4264(9) 0.6973(5) 0.114(7) Uani 1 1 d . U . . . N8A N 0.3283(8) 0.5930(7) 0.5250(5) 0.054(5) Uani 1 1 d . U . . . N9A N 0.3685(9) 0.5601(8) 0.5370(5) 0.067(5) Uani 1 1 d . U . . . H9A H 0.3884 0.5423 0.5232 0.080 Uiso 1 1 calc R U . . . N24A N 0.4390(9) 0.5012(9) 0.6998(6) 0.080(6) Uani 1 1 d . U . . . H24A H 0.4231 0.5284 0.6858 0.096 Uiso 1 1 calc R U . . . N25A N 0.4332(9) 0.5001(9) 0.7381(6) 0.081(6) Uani 1 1 d . U . . . N1A N 0.2429(6) 0.6573(5) 0.5096(3) 0.072(6) Uani 1 1 d G U . . . C2A C 0.2003(6) 0.6885(6) 0.5012(4) 0.085(7) Uani 1 1 d G U . . . H2A H 0.1822 0.7062 0.5183 0.103 Uiso 1 1 calc R U . . . C3A C 0.1817(6) 0.6962(6) 0.4689(5) 0.094(8) Uani 1 1 d G U . . . H3A H 0.1503 0.7175 0.4643 0.113 Uiso 1 1 calc R U . . . C4A C 0.2082(7) 0.6732(7) 0.4432(4) 0.088(8) Uani 1 1 d G U . . . H4A H 0.1963 0.6789 0.4205 0.105 Uiso 1 1 calc R U . . . C5A C 0.2532(6) 0.6412(6) 0.4511(3) 0.086(7) Uani 1 1 d G U . . . H5A H 0.2725 0.6244 0.4339 0.103 Uiso 1 1 calc R U . . . C6A C 0.2690(5) 0.6347(4) 0.4842(3) 0.079(7) Uani 1 1 d G U . . . C7A C 0.3155(6) 0.5989(6) 0.4940(5) 0.062(6) Uani 1 1 d G U . . . H7A H 0.3350 0.5811 0.4774 0.075 Uiso 1 1 calc R U . . . C10A C 0.3765(11) 0.5560(9) 0.5713(7) 0.064(6) Uani 1 1 d . U . . . C12A C 0.4192(5) 0.5204(4) 0.5879(4) 0.066(6) Uani 1 1 d G U . . . C13A C 0.4570(6) 0.4948(6) 0.5673(3) 0.079(7) Uani 1 1 d G U . . . H13A H 0.4557 0.4995 0.5420 0.094 Uiso 1 1 calc R U . . . C14A C 0.4966(5) 0.4622(5) 0.5837(4) 0.091(6) Uani 1 1 d DG U . . . C15A C 0.4984(5) 0.4552(5) 0.6207(4) 0.076(7) Uani 1 1 d G U . . . H15A H 0.5255 0.4329 0.6319 0.091 Uiso 1 1 calc R U . . . C16A C 0.4607(7) 0.4808(6) 0.6413(3) 0.069(6) Uani 1 1 d G U . . . C17A C 0.4211(5) 0.5134(5) 0.6249(4) 0.063(6) Uani 1 1 d G U . . . H17A H 0.3953 0.5309 0.6390 0.076 Uiso 1 1 calc R U . . . C23A C 0.4647(13) 0.4676(12) 0.6817(8) 0.083(7) Uani 1 1 d . U . . . C26A C 0.4620(9) 0.4582(8) 0.7581(3) 0.084(7) Uani 1 1 d G U . . . H26A H 0.4822 0.4325 0.7483 0.100 Uiso 1 1 calc R U . . . C27A C 0.4565(5) 0.4596(5) 0.7969(3) 0.071(6) Uani 1 1 d G U . . . C28A C 0.4791(6) 0.4197(5) 0.8221(4) 0.083(7) Uani 1 1 d G U . . . H28A H 0.4969 0.3905 0.8153 0.099 Uiso 1 1 calc R U . . . C29A C 0.4753(7) 0.4231(6) 0.8577(4) 0.084(7) Uani 1 1 d G U . . . H29A H 0.4903 0.3961 0.8760 0.101 Uiso 1 1 calc R U . . . C30A C 0.4498(7) 0.4659(7) 0.8659(3) 0.089(8) Uani 1 1 d G U . . . H30A H 0.4475 0.4694 0.8899 0.107 Uiso 1 1 calc R U . . . C31A C 0.4274(6) 0.5039(6) 0.8395(4) 0.081(7) Uani 1 1 d G U . . . H31A H 0.4083 0.5327 0.8461 0.098 Uiso 1 1 calc R U . . . N32A N 0.4313(6) 0.5020(5) 0.8049(4) 0.071(6) Uani 1 1 d G U . . . S18B S 0.4816(5) 0.9130(3) 0.6735(3) 0.168(5) Uani 1 1 d DG U . . . O19B O 0.5220(8) 0.9392(8) 0.6406(5) 0.232(11) Uani 1 1 d DG U . . . O20B O 0.4871(12) 0.9272(8) 0.7056(5) 0.253(12) Uani 1 1 d DG U . . . O21B O 0.4253(6) 0.9178(9) 0.6674(7) 0.230(11) Uani 1 1 d DG U . . . O11B O 0.3760(9) 0.7299(8) 0.7551(6) 0.107(6) Uani 1 1 d . U . . . O22B O 0.6201(8) 0.7040(8) 0.6734(5) 0.081(5) Uani 1 1 d . U . . . N8B N 0.3783(11) 0.6226(10) 0.7516(6) 0.090(6) Uani 1 1 d . U . . . N9B N 0.4170(10) 0.6646(9) 0.7323(6) 0.081(6) Uani 1 1 d . U . . . H9B H 0.4455 0.6575 0.7166 0.097 Uiso 1 1 calc R U . . . N24B N 0.6586(10) 0.7884(9) 0.6575(6) 0.084(6) Uani 1 1 d . U . . . N25B N 0.7076(10) 0.7667(9) 0.6456(6) 0.076(6) Uani 1 1 d . U . . . N1B N 0.3136(6) 0.5353(7) 0.7816(4) 0.084(6) Uani 1 1 d G U . . . C2B C 0.2801(8) 0.4916(5) 0.7976(5) 0.094(8) Uani 1 1 d G U . . . H2B H 0.2954 0.4574 0.7991 0.113 Uiso 1 1 calc R U . . . C3B C 0.2246(7) 0.4941(7) 0.8121(4) 0.097(8) Uani 1 1 d G U . . . H3B H 0.2018 0.4623 0.8224 0.116 Uiso 1 1 calc R U . . . C4B C 0.2022(5) 0.5424(8) 0.8118(5) 0.100(8) Uani 1 1 d G U . . . H4B H 0.1640 0.5446 0.8223 0.120 Uiso 1 1 calc R U . . . C5B C 0.2364(6) 0.5884(6) 0.7958(4) 0.103(8) Uani 1 1 d G U . . . H5B H 0.2220 0.6228 0.7949 0.123 Uiso 1 1 calc R U . . . C6B C 0.2912(6) 0.5829(6) 0.7813(3) 0.081(7) Uani 1 1 d G U . . . C7B C 0.3282(9) 0.6317(7) 0.7627(5) 0.086(7) Uani 1 1 d G U . . . H7B H 0.3150 0.6671 0.7594 0.103 Uiso 1 1 calc R U . . . C10B C 0.4163(14) 0.7143(14) 0.7345(6) 0.099(8) Uani 1 1 d . U . . . C12B C 0.4642(7) 0.7512(6) 0.7132(3) 0.071(4) Uani 1 1 d G U . . . C13B C 0.4534(6) 0.8057(7) 0.7045(4) 0.089(7) Uani 1 1 d G U . . . H13B H 0.4170 0.8170 0.7121 0.107 Uiso 1 1 calc R U . . . C14B C 0.4960(8) 0.8438(4) 0.6847(4) 0.116(7) Uani 1 1 d DG U . . . C15B C 0.5493(7) 0.8273(6) 0.6736(4) 0.082(6) Uani 1 1 d G U . . . H15B H 0.5783 0.8533 0.6601 0.099 Uiso 1 1 calc R U . . . C16B C 0.5600(6) 0.7728(7) 0.6823(4) 0.071(4) Uani 1 1 d G U . . . C17B C 0.5175(8) 0.7348(4) 0.7021(4) 0.063(5) Uani 1 1 d G U . . . H17B H 0.5249 0.6975 0.7081 0.075 Uiso 1 1 calc R U . . . C23B C 0.6141(12) 0.7501(12) 0.6711(6) 0.071(6) Uani 1 1 d . U . . . C26B C 0.7540(7) 0.7939(8) 0.6315(5) 0.081(7) Uani 1 1 d G U . . . H26B H 0.7558 0.8311 0.6287 0.098 Uiso 1 1 calc R U . . . C27B C 0.8046(6) 0.7657(5) 0.6199(3) 0.080(7) Uani 1 1 d G U . . . C28B C 0.8542(7) 0.7939(5) 0.6046(4) 0.085(7) Uani 1 1 d G U . . . H28B H 0.8564 0.8315 0.6004 0.103 Uiso 1 1 calc R U . . . C29B C 0.9013(6) 0.7662(8) 0.5953(5) 0.106(8) Uani 1 1 d G U . . . H29B H 0.9364 0.7845 0.5845 0.127 Uiso 1 1 calc R U . . . C30B C 0.8962(6) 0.7123(8) 0.6022(4) 0.104(8) Uani 1 1 d G U . . . H30B H 0.9280 0.6924 0.5966 0.125 Uiso 1 1 calc R U . . . C31B C 0.8450(8) 0.6868(5) 0.6171(4) 0.095(8) Uani 1 1 d G U . . . H31B H 0.8419 0.6494 0.6207 0.114 Uiso 1 1 calc R U . . . N32B N 0.7993(6) 0.7124(5) 0.6268(4) 0.084(6) Uani 1 1 d G U . . . S18C S 0.7353(4) 0.5303(3) 0.5006(3) 0.137(4) Uani 1 1 d DG U . . . O19C O 0.7348(8) 0.4859(5) 0.5337(3) 0.133(7) Uani 1 1 d DG U . . . O20C O 0.7901(5) 0.5462(7) 0.4780(5) 0.205(9) Uani 1 1 d DG U . . . O21C O 0.6962(7) 0.5234(7) 0.4791(5) 0.180(8) Uani 1 1 d DG U . . . O11C O 0.6984(7) 0.6865(7) 0.5995(4) 0.069(5) Uani 1 1 d . U . . . O22C O 0.6238(8) 0.7572(7) 0.4869(5) 0.081(5) Uani 1 1 d . U . . . N8C N 0.7151(9) 0.6090(9) 0.6551(6) 0.077(6) Uani 1 1 d . U . . . N9C N 0.7140(9) 0.5956(9) 0.6233(6) 0.078(6) Uani 1 1 d . U . . . N24C N 0.6371(9) 0.7113(8) 0.4437(6) 0.072(6) Uani 1 1 d . U . . . N25C N 0.6120(9) 0.7560(9) 0.4239(6) 0.077(6) Uani 1 1 d . U . . . N1C N 0.7178(7) 0.6501(6) 0.7070(4) 0.097(7) Uani 1 1 d G U . . . C2C C 0.7165(8) 0.6711(6) 0.7344(5) 0.120(9) Uani 1 1 d G U . . . H2C H 0.7119 0.7088 0.7291 0.144 Uiso 1 1 calc R U . . . C3C C 0.7214(8) 0.6406(8) 0.7698(5) 0.121(9) Uani 1 1 d G U . . . H3C H 0.7218 0.6573 0.7882 0.145 Uiso 1 1 calc R U . . . C4C C 0.7256(8) 0.5864(8) 0.7785(4) 0.117(9) Uani 1 1 d G U . . . H4C H 0.7282 0.5647 0.8031 0.140 Uiso 1 1 calc R U . . . C5C C 0.7262(8) 0.5634(6) 0.7507(4) 0.112(8) Uani 1 1 d G U . . . H5C H 0.7294 0.5256 0.7558 0.135 Uiso 1 1 calc R U . . . C6C C 0.7220(5) 0.5964(6) 0.7157(4) 0.088(7) Uani 1 1 d G U . . . C7C C 0.7249(9) 0.5731(9) 0.6850(5) 0.088(7) Uani 1 1 d G U . . . H7C H 0.7328 0.5367 0.6871 0.106 Uiso 1 1 calc R U . . . C10C C 0.7040(9) 0.6394(11) 0.5949(7) 0.069(6) Uani 1 1 d . U . . . C12C C 0.6986(5) 0.6349(6) 0.5593(3) 0.061(6) Uani 1 1 d G U . . . C13C C 0.7174(5) 0.5899(5) 0.5493(4) 0.065(6) Uani 1 1 d G U . . . H13C H 0.7339 0.5618 0.5658 0.078 Uiso 1 1 calc R U . . . C14C C 0.7120(5) 0.5861(4) 0.5150(4) 0.082(6) Uani 1 1 d DG U . . . C15C C 0.6878(6) 0.6273(6) 0.4908(3) 0.069(6) Uani 1 1 d G U . . . H15C H 0.6841 0.6247 0.4674 0.083 Uiso 1 1 calc R U . . . C16C C 0.6691(5) 0.6723(5) 0.5008(4) 0.062(6) Uani 1 1 d G U . . . C17C C 0.6745(5) 0.6760(4) 0.5350(4) 0.064(6) Uani 1 1 d G U . . . H17C H 0.6617 0.7068 0.5418 0.077 Uiso 1 1 calc R U . . . C23C C 0.6429(10) 0.7164(11) 0.4766(7) 0.069(6) Uani 1 1 d . U . . . C26C C 0.6029(8) 0.7636(7) 0.3906(6) 0.092(8) Uani 1 1 d G U . . . H26C H 0.6134 0.7389 0.3771 0.111 Uiso 1 1 calc R U . . . C27C C 0.5745(5) 0.8144(5) 0.3755(4) 0.097(8) Uani 1 1 d G U . . . C28C C 0.5581(8) 0.8249(7) 0.3422(4) 0.112(9) Uani 1 1 d G U . . . H28C H 0.5659 0.8008 0.3281 0.135 Uiso 1 1 calc R U . . . C29C C 0.5297(8) 0.8717(8) 0.3295(4) 0.122(9) Uani 1 1 d G U . . . H29C H 0.5179 0.8804 0.3064 0.146 Uiso 1 1 calc R U . . . C30C C 0.5190(7) 0.9047(6) 0.3508(5) 0.118(9) Uani 1 1 d G U . . . H30C H 0.4989 0.9365 0.3429 0.141 Uiso 1 1 calc R U . . . C31C C 0.5375(7) 0.8921(6) 0.3836(5) 0.104(8) Uani 1 1 d G U . . . H31C H 0.5310 0.9164 0.3976 0.125 Uiso 1 1 calc R U . . . N32C N 0.5640(6) 0.8470(6) 0.3967(4) 0.088(6) Uani 1 1 d G U . . . S18D S 0.3235(4) 0.9332(3) 0.5584(2) 0.105(3) Uani 1 1 d DG U . . . O19D O 0.2856(6) 0.9123(6) 0.5934(3) 0.141(7) Uani 1 1 d DG U . . . O20D O 0.2969(7) 0.9613(6) 0.5281(4) 0.158(8) Uani 1 1 d DG U . . . O21D O 0.3695(5) 0.9640(6) 0.5604(5) 0.128(7) Uani 1 1 d DG U . . . O11D O 0.5026(7) 0.8006(7) 0.4790(4) 0.073(5) Uani 1 1 d . U . . . O22D O 0.3338(7) 0.6998(7) 0.5417(5) 0.075(5) Uani 1 1 d . U . . . N8D N 0.5757(10) 0.8713(8) 0.4729(6) 0.070(6) Uani 1 1 d . U . . . N9D N 0.5242(9) 0.8740(8) 0.4934(5) 0.063(5) Uani 1 1 d . U . . . N24D N 0.2637(10) 0.7269(9) 0.5818(6) 0.077(6) Uani 1 1 d . U . . . N25D N 0.2428(9) 0.6769(9) 0.5899(6) 0.072(6) Uani 1 1 d . U . . . N1D N 0.6741(6) 0.8629(5) 0.4269(4) 0.087(6) Uani 1 1 d G U . . . C2D C 0.7229(7) 0.8585(6) 0.4053(4) 0.090(8) Uani 1 1 d G U . . . H2D H 0.7246 0.8369 0.3896 0.108 Uiso 1 1 calc R U . . . C3D C 0.7707(6) 0.8839(7) 0.4049(4) 0.092(8) Uani 1 1 d G U . . . H3D H 0.8049 0.8785 0.3899 0.110 Uiso 1 1 calc R U . . . C4D C 0.7690(5) 0.9168(7) 0.4260(5) 0.088(7) Uani 1 1 d G U . . . H4D H 0.8017 0.9354 0.4255 0.106 Uiso 1 1 calc R U . . . C5D C 0.7185(6) 0.9229(5) 0.4483(4) 0.091(8) Uani 1 1 d G U . . . H5D H 0.7159 0.9454 0.4635 0.109 Uiso 1 1 calc R U . . . C6D C 0.6726(5) 0.8956(4) 0.4477(3) 0.067(6) Uani 1 1 d G U . . . C7D C 0.6185(6) 0.8995(7) 0.4725(5) 0.069(6) Uani 1 1 d G U . . . H7D H 0.6152 0.9221 0.4877 0.083 Uiso 1 1 calc R U . . . C10D C 0.4885(11) 0.8368(10) 0.4945(6) 0.062(6) Uani 1 1 d . U . . . C12D C 0.4291(5) 0.8357(6) 0.5166(3) 0.064(6) Uani 1 1 d G U . . . C13D C 0.4070(7) 0.8795(5) 0.5268(4) 0.081(7) Uani 1 1 d G U . . . H13D H 0.4290 0.9115 0.5200 0.097 Uiso 1 1 calc R U . . . C14D C 0.3527(7) 0.8765(5) 0.5471(4) 0.090(6) Uani 1 1 d DG U . . . C15D C 0.3205(5) 0.8297(7) 0.5571(4) 0.083(7) Uani 1 1 d G U . . . H15D H 0.2834 0.8277 0.5709 0.099 Uiso 1 1 calc R U . . . C16D C 0.3425(7) 0.7859(5) 0.5468(4) 0.075(7) Uani 1 1 d G U . . . C17D C 0.3968(7) 0.7889(5) 0.5265(4) 0.067(6) Uani 1 1 d G U . . . H17D H 0.4119 0.7589 0.5195 0.081 Uiso 1 1 calc R U . . . C23D C 0.3115(12) 0.7331(11) 0.5563(7) 0.074(7) Uani 1 1 d . U . . . C26D C 0.1971(9) 0.6579(5) 0.6124(5) 0.072(7) Uani 1 1 d G U . . . H26D H 0.1729 0.6779 0.6254 0.087 Uiso 1 1 calc R U . . . C27D C 0.1857(5) 0.6011(5) 0.6161(3) 0.068(6) Uani 1 1 d G U . . . C28D C 0.1407(6) 0.5735(6) 0.6420(4) 0.086(7) Uani 1 1 d G U . . . H28D H 0.1176 0.5899 0.6582 0.103 Uiso 1 1 calc R U . . . C29D C 0.1297(6) 0.5212(6) 0.6438(4) 0.092(8) Uani 1 1 d G U . . . H29D H 0.0990 0.5008 0.6615 0.111 Uiso 1 1 calc R U . . . C30D C 0.1637(7) 0.4997(5) 0.6198(5) 0.098(9) Uani 1 1 d G U . . . H30D H 0.1564 0.4643 0.6202 0.118 Uiso 1 1 calc R U . . . C31D C 0.2085(7) 0.5293(6) 0.5950(4) 0.090(8) Uani 1 1 d G U . . . H31D H 0.2327 0.5132 0.5792 0.109 Uiso 1 1 calc R U . . . N32D N 0.2195(5) 0.5800(6) 0.5922(3) 0.080(6) Uani 1 1 d G U . . . S18E S 0.4857(4) 0.2450(5) 0.8766(3) 0.172(5) Uani 1 1 d DG U . . . O19E O 0.4825(9) 0.2266(10) 0.9160(3) 0.233(11) Uani 1 1 d DG U . . . O20E O 0.5326(6) 0.2809(7) 0.8559(6) 0.189(9) Uani 1 1 d DG U . . . O21E O 0.4812(9) 0.2018(7) 0.8616(6) 0.228(10) Uani 1 1 d DG U . . . O11E O 0.3041(9) 0.3633(7) 0.7853(5) 0.091(6) Uani 1 1 d . U . . . O22E O 0.2656(8) 0.3745(7) 0.9057(5) 0.082(5) Uani 1 1 d . U . . . N8E N 0.3620(10) 0.3412(9) 0.7316(7) 0.093(7) Uani 1 1 d . U . . . N9E N 0.3838(10) 0.3253(9) 0.7615(7) 0.092(6) Uani 1 1 d . U . . . N24E N 0.3216(11) 0.3444(10) 0.9483(7) 0.096(6) Uani 1 1 d . U . . . N25E N 0.2830(11) 0.3654(10) 0.9692(7) 0.099(7) Uani 1 1 d . U . . . N1E N 0.3081(6) 0.3758(6) 0.6732(4) 0.090(6) Uani 1 1 d G U . . . C2E C 0.2830(6) 0.3960(6) 0.6443(5) 0.095(8) Uani 1 1 d G U . . . H2E H 0.2457 0.4067 0.6491 0.114 Uiso 1 1 calc R U . . . C3E C 0.3092(8) 0.4019(6) 0.6081(4) 0.091(7) Uani 1 1 d G U . . . H3E H 0.2895 0.4150 0.5884 0.109 Uiso 1 1 calc R U . . . C4E C 0.3634(8) 0.3889(7) 0.6003(3) 0.096(8) Uani 1 1 d G U . . . H4E H 0.3822 0.3936 0.5752 0.115 Uiso 1 1 calc R U . . . C5E C 0.3907(6) 0.3686(7) 0.6297(4) 0.104(8) Uani 1 1 d G U . . . H5E H 0.4284 0.3589 0.6253 0.125 Uiso 1 1 calc R U . . . C6E C 0.3617(6) 0.3630(5) 0.6653(4) 0.098(8) Uani 1 1 d G U . . . C7E C 0.3892(9) 0.3393(8) 0.6975(5) 0.098(8) Uani 1 1 d G U . . . H7E H 0.4245 0.3235 0.6944 0.117 Uiso 1 1 calc R U . . . C10E C 0.3491(14) 0.3413(10) 0.7891(9) 0.086(7) Uani 1 1 d . U . . . C12E C 0.3676(7) 0.3260(6) 0.8251(4) 0.089(7) Uani 1 1 d G U . . . C13E C 0.4133(6) 0.2952(6) 0.8331(5) 0.094(7) Uani 1 1 d G U . . . H13E H 0.4355 0.2820 0.8147 0.112 Uiso 1 1 calc R U . . . C14E C 0.4267(5) 0.2838(5) 0.8680(6) 0.113(7) Uani 1 1 d DG U . . . C15E C 0.3943(7) 0.3032(6) 0.8949(4) 0.090(7) Uani 1 1 d G U . . . H15E H 0.4034 0.2954 0.9188 0.108 Uiso 1 1 calc R U . . . C16E C 0.3486(6) 0.3339(6) 0.8869(5) 0.085(7) Uani 1 1 d G U . . . C17E C 0.3352(5) 0.3453(5) 0.8520(5) 0.075(6) Uani 1 1 d G U . . . H17E H 0.3039 0.3663 0.8465 0.090 Uiso 1 1 calc R U . . . C23E C 0.3106(13) 0.3530(11) 0.9140(8) 0.083(7) Uani 1 1 d . U . . . C26E C 0.2845(8) 0.3626(9) 1.0038(7) 0.112(8) Uani 1 1 d G U . . . H26E H 0.3153 0.3484 1.0147 0.135 Uiso 1 1 calc R U . . . C27E C 0.2356(7) 0.3828(6) 1.0250(4) 0.117(8) Uani 1 1 d G U . . . C28E C 0.2341(9) 0.3795(8) 1.0614(4) 0.139(10) Uani 1 1 d G U . . . H28E H 0.2631 0.3631 1.0736 0.166 Uiso 1 1 calc R U . . . C29E C 0.1890(10) 0.4005(9) 1.0801(4) 0.163(11) Uani 1 1 d G U . . . H29E H 0.1864 0.3987 1.1054 0.196 Uiso 1 1 calc R U . . . C30E C 0.1487(8) 0.4238(8) 1.0615(6) 0.146(11) Uani 1 1 d G U . . . H30E H 0.1179 0.4393 1.0735 0.175 Uiso 1 1 calc R U . . . C31E C 0.1525(8) 0.4251(7) 1.0252(6) 0.136(10) Uani 1 1 d G U . . . H31E H 0.1232 0.4401 1.0129 0.163 Uiso 1 1 calc R U . . . N32E N 0.1959(8) 0.4059(7) 1.0064(4) 0.127(8) Uani 1 1 d G U . . . S18F S 0.1558(3) 0.7158(3) 0.8605(2) 0.116(3) Uani 1 1 d DG U . . . O19F O 0.1790(6) 0.7514(6) 0.8241(3) 0.133(7) Uani 1 1 d DG U . . . O20F O 0.1525(7) 0.7393(6) 0.8897(4) 0.143(7) Uani 1 1 d DG U . . . O21F O 0.1038(5) 0.6902(6) 0.8622(4) 0.119(6) Uani 1 1 d DG U . . . O11F O 0.2469(8) 0.4815(7) 0.9240(5) 0.084(5) Uani 1 1 d . U . . . O22F O 0.3942(8) 0.6176(7) 0.8680(5) 0.081(5) Uani 1 1 d . U . . . N8F N 0.1476(10) 0.4438(9) 0.9302(6) 0.087(7) Uani 1 1 d . U . . . N9F N 0.1577(10) 0.4996(9) 0.9134(6) 0.091(7) Uani 1 1 d . U . . . N24F N 0.3776(10) 0.7036(9) 0.8369(6) 0.084(6) Uani 1 1 d . U . . . H24F H 0.3529 0.7280 0.8304 0.100 Uiso 1 1 calc R U . . . N25F N 0.4335(10) 0.7168(10) 0.8278(6) 0.087(6) Uani 1 1 d . U . . . N1F N 0.1484(6) 0.3384(6) 0.9625(4) 0.089(6) Uani 1 1 d G U . . . C2F C 0.1485(7) 0.2852(6) 0.9786(5) 0.108(9) Uani 1 1 d G U . . . H2F H 0.1813 0.2694 0.9860 0.130 Uiso 1 1 calc R U . . . C3F C 0.1030(9) 0.2524(5) 0.9849(4) 0.103(8) Uani 1 1 d G U . . . H3F H 0.1052 0.2145 0.9955 0.124 Uiso 1 1 calc R U . . . C4F C 0.0548(7) 0.2742(7) 0.9760(5) 0.108(9) Uani 1 1 d G U . . . H4F H 0.0228 0.2520 0.9807 0.130 Uiso 1 1 calc R U . . . C5F C 0.0534(6) 0.3296(7) 0.9598(5) 0.113(9) Uani 1 1 d G U . . . H5F H 0.0204 0.3462 0.9531 0.136 Uiso 1 1 calc R U . . . C6F C 0.1006(6) 0.3598(5) 0.9538(3) 0.100(8) Uani 1 1 d G U . . . C7F C 0.1009(10) 0.4189(5) 0.9351(5) 0.097(8) Uani 1 1 d G U . . . H7F H 0.0693 0.4370 0.9273 0.117 Uiso 1 1 calc R U . . . C10F C 0.2094(14) 0.5141(12) 0.9115(6) 0.079(7) Uani 1 1 d . U . . . C12F C 0.2264(7) 0.5706(4) 0.8937(3) 0.074(6) Uani 1 1 d G U . . . C13F C 0.1869(5) 0.6098(7) 0.8870(4) 0.082(7) Uani 1 1 d G U . . . H13F H 0.1485 0.5998 0.8939 0.098 Uiso 1 1 calc R U . . . C14F C 0.2036(6) 0.6636(6) 0.8700(4) 0.091(6) Uani 1 1 d DG U . . . C15F C 0.2598(7) 0.6783(5) 0.8598(4) 0.073(6) Uani 1 1 d G U . . . H15F H 0.2712 0.7150 0.8482 0.087 Uiso 1 1 calc R U . . . C16F C 0.2993(5) 0.6390(7) 0.8666(4) 0.071(6) Uani 1 1 d G U . . . C17F C 0.2826(6) 0.5852(6) 0.8835(4) 0.083(7) Uani 1 1 d G U . . . H17F H 0.3096 0.5584 0.8882 0.099 Uiso 1 1 calc R U . . . C23F C 0.3623(13) 0.6516(12) 0.8563(7) 0.072(6) Uani 1 1 d . U . . . C26F C 0.4502(6) 0.7655(10) 0.8064(6) 0.100(8) Uani 1 1 d G U . . . H26F H 0.4258 0.7938 0.7987 0.120 Uiso 1 1 calc R U . . . C27F C 0.5118(6) 0.7714(6) 0.7957(4) 0.097(8) Uani 1 1 d G U . . . C28F C 0.5360(8) 0.8179(6) 0.7695(4) 0.100(8) Uani 1 1 d G U . . . H28F H 0.5140 0.8457 0.7574 0.120 Uiso 1 1 calc R U . . . C29F C 0.5937(8) 0.8232(7) 0.7610(4) 0.114(9) Uani 1 1 d G U . . . H29F H 0.6119 0.8548 0.7429 0.136 Uiso 1 1 calc R U . . . C30F C 0.6233(6) 0.7824(9) 0.7792(5) 0.114(9) Uani 1 1 d G U . . . H30F H 0.6627 0.7856 0.7743 0.137 Uiso 1 1 calc R U . . . C31F C 0.5963(7) 0.7366(7) 0.8047(5) 0.109(9) Uani 1 1 d G U . . . H31F H 0.6178 0.7079 0.8164 0.131 Uiso 1 1 calc R U . . . N32F N 0.5410(7) 0.7309(5) 0.8138(4) 0.105(7) Uani 1 1 d G U . . . S18G S 0.6415(4) 0.4335(3) 0.7748(3) 0.149(4) Uani 1 1 d DG U . . . O19G O 0.6913(6) 0.4454(7) 0.7467(5) 0.176(9) Uani 1 1 d DG U . . . O20G O 0.6049(7) 0.3954(7) 0.7709(5) 0.183(9) Uani 1 1 d DG U . . . O21G O 0.6514(9) 0.4194(8) 0.8124(3) 0.182(9) Uani 1 1 d DG U . . . O11G O 0.5035(8) 0.6230(8) 0.8100(5) 0.088(5) Uani 1 1 d . U . . . O22G O 0.5048(9) 0.6220(8) 0.6879(5) 0.093(6) Uani 1 1 d . U . . . N8G N 0.5319(10) 0.6042(9) 0.8712(6) 0.086(6) Uani 1 1 d . U . . . N9G N 0.5559(10) 0.5743(9) 0.8499(7) 0.087(6) Uani 1 1 d . U . . . N24G N 0.5671(10) 0.5715(9) 0.6621(7) 0.086(6) Uani 1 1 d . U . . . N25G N 0.5444(9) 0.5959(8) 0.6331(6) 0.080(6) Uani 1 1 d . U . . . N1G N 0.4772(7) 0.6698(7) 0.9008(4) 0.120(8) Uani 1 1 d G U . . . C2G C 0.4473(8) 0.7034(7) 0.9162(6) 0.138(10) Uani 1 1 d G U . . . H2G H 0.4246 0.7281 0.9021 0.165 Uiso 1 1 calc R U . . . C3G C 0.4481(8) 0.7037(8) 0.9516(6) 0.138(10) Uani 1 1 d G U . . . H3G H 0.4274 0.7293 0.9612 0.166 Uiso 1 1 calc R U . . . C4G C 0.4785(9) 0.6672(9) 0.9729(4) 0.140(10) Uani 1 1 d G U . . . H4G H 0.4787 0.6665 0.9977 0.168 Uiso 1 1 calc R U . . . C5G C 0.5093(8) 0.6312(8) 0.9577(4) 0.131(9) Uani 1 1 d G U . . . H5G H 0.5312 0.6054 0.9718 0.157 Uiso 1 1 calc R U . . . C6G C 0.5072(6) 0.6338(6) 0.9220(4) 0.091(7) Uani 1 1 d G U . . . C7G C 0.5416(8) 0.5972(8) 0.9045(6) 0.105(8) Uani 1 1 d G U . . . H7G H 0.5668 0.5723 0.9158 0.126 Uiso 1 1 calc R U . . . C10G C 0.5407(10) 0.5893(11) 0.8178(8) 0.078(7) Uani 1 1 d . U . . . C12G C 0.5581(5) 0.5637(6) 0.7887(4) 0.078(6) Uani 1 1 d G U . . . C13G C 0.5887(6) 0.5173(6) 0.7953(4) 0.083(7) Uani 1 1 d G U . . . H13G H 0.5986 0.5016 0.8189 0.099 Uiso 1 1 calc R U . . . C14G C 0.6050(5) 0.4938(4) 0.7673(5) 0.104(7) Uani 1 1 d DG U . . . C15G C 0.5906(6) 0.5167(6) 0.7327(4) 0.097(7) Uani 1 1 d G U . . . H15G H 0.6017 0.5007 0.7136 0.116 Uiso 1 1 calc R U . . . C16G C 0.5600(7) 0.5632(7) 0.7261(4) 0.090(7) Uani 1 1 d G U . . . C17G C 0.5437(5) 0.5867(4) 0.7541(5) 0.087(7) Uani 1 1 d G U . . . H17G H 0.5228 0.6184 0.7495 0.105 Uiso 1 1 calc R U . . . C23G C 0.5432(13) 0.5876(13) 0.6902(9) 0.090(7) Uani 1 1 d . U . . . C26G C 0.5621(8) 0.5830(8) 0.6012(5) 0.093(7) Uani 1 1 d G U . . . H26G H 0.5916 0.5592 0.5983 0.112 Uiso 1 1 calc R U . . . C27G C 0.5312(6) 0.6094(5) 0.5713(4) 0.087(7) Uani 1 1 d G U . . . C28G C 0.5463(6) 0.6011(6) 0.5373(4) 0.089(7) Uani 1 1 d G U . . . H28G H 0.5771 0.5798 0.5323 0.107 Uiso 1 1 calc R U . . . C29G C 0.5153(8) 0.6246(7) 0.5103(3) 0.094(8) Uani 1 1 d G U . . . H29G H 0.5247 0.6199 0.4864 0.113 Uiso 1 1 calc R U . . . C30G C 0.4713(7) 0.6544(6) 0.5189(4) 0.097(8) Uani 1 1 d G U . . . H30G H 0.4490 0.6701 0.5010 0.117 Uiso 1 1 calc R U . . . C31G C 0.4591(6) 0.6618(6) 0.5533(5) 0.086(7) Uani 1 1 d G U . . . H31G H 0.4292 0.6840 0.5584 0.104 Uiso 1 1 calc R U . . . N32G N 0.4876(6) 0.6389(6) 0.5799(4) 0.087(6) Uani 1 1 d G U . . . S18H S 0.1481(3) 0.6598(4) 0.7173(3) 0.124(3) Uani 1 1 d DG U . . . O19H O 0.1254(7) 0.6356(7) 0.7562(3) 0.168(8) Uani 1 1 d DG U . . . O20H O 0.1119(7) 0.6549(8) 0.6936(5) 0.171(8) Uani 1 1 d DG U . . . O21H O 0.1687(8) 0.7144(4) 0.7080(5) 0.173(8) Uani 1 1 d DG U . . . O11H O 0.4034(8) 0.6087(7) 0.6612(5) 0.082(5) Uani 1 1 d . U . . . O22H O 0.2921(8) 0.4545(7) 0.7150(5) 0.083(5) Uani 1 1 d . U . . . N8H N 0.4211(9) 0.7067(9) 0.6350(5) 0.069(5) Uani 1 1 d . U . . . N9H N 0.3668(11) 0.6918(10) 0.6517(6) 0.088(6) Uani 1 1 d . U . . . N24H N 0.1986(9) 0.4479(9) 0.7365(6) 0.074(6) Uani 1 1 d . U . . . N25H N 0.2058(9) 0.3941(9) 0.7437(6) 0.073(6) Uani 1 1 d . U . . . N1H N 0.5275(6) 0.7278(5) 0.6098(3) 0.074(6) Uani 1 1 d G U . . . C2H C 0.5819(6) 0.7380(6) 0.5965(4) 0.074(7) Uani 1 1 d G U . . . H2H H 0.6059 0.7086 0.5975 0.089 Uiso 1 1 calc R U . . . C3H C 0.6046(5) 0.7893(7) 0.5814(4) 0.087(7) Uani 1 1 d G U . . . H3H H 0.6437 0.7949 0.5732 0.105 Uiso 1 1 calc R U . . . C4H C 0.5709(7) 0.8321(6) 0.5782(4) 0.080(7) Uani 1 1 d G U . . . H4H H 0.5860 0.8678 0.5673 0.097 Uiso 1 1 calc R U . . . C5H C 0.5140(7) 0.8225(5) 0.5913(4) 0.085(7) Uani 1 1 d G U . . . H5H H 0.4893 0.8515 0.5897 0.102 Uiso 1 1 calc R U . . . C6H C 0.4943(5) 0.7703(5) 0.6066(3) 0.075(7) Uani 1 1 d G U . . . C7H C 0.4339(5) 0.7589(9) 0.6222(5) 0.081(7) Uani 1 1 d G U . . . H7H H 0.4074 0.7860 0.6229 0.097 Uiso 1 1 calc R U . . . C10H C 0.3644(12) 0.6423(12) 0.6604(6) 0.066(6) Uani 1 1 d . U . . . C12H C 0.3050(5) 0.6179(7) 0.6809(3) 0.074(6) Uani 1 1 d G U . . . C13H C 0.2595(7) 0.6487(5) 0.6881(4) 0.082(7) Uani 1 1 d G U . . . H13H H 0.2636 0.6868 0.6803 0.098 Uiso 1 1 calc R U . . . C14H C 0.2079(5) 0.6238(7) 0.7066(4) 0.093(6) Uani 1 1 d DG U . . . C15H C 0.2019(5) 0.5681(7) 0.7179(4) 0.078(7) Uani 1 1 d G U . . . H15H H 0.1666 0.5511 0.7305 0.093 Uiso 1 1 calc R U . . . C16H C 0.2474(7) 0.5373(5) 0.7107(4) 0.076(6) Uani 1 1 d G U . . . C17H C 0.2990(5) 0.5622(6) 0.6922(4) 0.059(6) Uani 1 1 d G U . . . H17H H 0.3301 0.5412 0.6873 0.071 Uiso 1 1 calc R U . . . C23H C 0.2506(14) 0.4757(12) 0.7205(7) 0.078(7) Uani 1 1 d . U . . . C26H C 0.1638(9) 0.3583(6) 0.7598(5) 0.083(7) Uani 1 1 d G U . . . H26H H 0.1263 0.3680 0.7659 0.100 Uiso 1 1 calc R U . . . C27H C 0.1813(6) 0.3017(5) 0.7674(3) 0.080(7) Uani 1 1 d G U . . . C28H C 0.1420(6) 0.2608(7) 0.7828(4) 0.103(8) Uani 1 1 d G U . . . H28H H 0.1038 0.2681 0.7896 0.124 Uiso 1 1 calc R U . . . C29H C 0.1592(8) 0.2083(6) 0.7883(5) 0.119(9) Uani 1 1 d G U . . . H29H H 0.1331 0.1789 0.7991 0.143 Uiso 1 1 calc R U . . . C30H C 0.2142(9) 0.1999(5) 0.7780(5) 0.122(9) Uani 1 1 d G U . . . H30H H 0.2268 0.1644 0.7809 0.146 Uiso 1 1 calc R U . . . C31H C 0.2515(6) 0.2428(7) 0.7632(5) 0.100(8) Uani 1 1 d G U . . . H31H H 0.2899 0.2360 0.7572 0.120 Uiso 1 1 calc R U . . . N32H N 0.2358(6) 0.2936(6) 0.7571(4) 0.086(6) Uani 1 1 d G U . . . S18I S 0.1166(5) 0.6346(4) 0.2909(4) 0.191(5) Uani 1 1 d DG U . . . O19I O 0.0930(11) 0.6295(9) 0.2614(5) 0.226(11) Uani 1 1 d DG U . . . O20I O 0.0763(9) 0.6291(9) 0.3249(5) 0.249(12) Uani 1 1 d DG U . . . O21I O 0.1639(7) 0.6009(8) 0.2970(7) 0.234(11) Uani 1 1 d DG U . . . O11I O 0.2591(9) 0.8316(9) 0.2926(5) 0.110(6) Uani 1 1 d . U . . . O22I O 0.1153(10) 0.8134(9) 0.1784(7) 0.129(8) Uani 1 1 d . U . . . N8I N 0.3043(11) 0.7587(10) 0.3419(7) 0.106(8) Uani 1 1 d . U . . . N9I N 0.2707(12) 0.7411(11) 0.3245(7) 0.112(8) Uani 1 1 d . U . . . N24I N 0.1397(11) 0.8849(12) 0.1942(7) 0.117(8) Uani 1 1 d . U . . . H24I H 0.1567 0.8942 0.2092 0.140 Uiso 1 1 calc R U . . . N25I N 0.1232(11) 0.9265(11) 0.1654(8) 0.113(8) Uani 1 1 d . U . . . N1I N 0.3634(7) 0.8011(6) 0.3738(4) 0.101(7) Uani 1 1 d G U . . . C2I C 0.3929(8) 0.8235(7) 0.3908(5) 0.131(10) Uani 1 1 d G U . . . H2I H 0.3925 0.8614 0.3854 0.157 Uiso 1 1 calc R U . . . C3I C 0.4237(8) 0.7939(9) 0.4156(5) 0.129(10) Uani 1 1 d G U . . . H3I H 0.4454 0.8114 0.4263 0.155 Uiso 1 1 calc R U . . . C4I C 0.4232(8) 0.7394(9) 0.4249(5) 0.135(10) Uani 1 1 d G U . . . H4I H 0.4437 0.7184 0.4425 0.162 Uiso 1 1 calc R U . . . C5I C 0.3921(8) 0.7151(6) 0.4081(5) 0.131(10) Uani 1 1 d G U . . . H5I H 0.3911 0.6771 0.4138 0.158 Uiso 1 1 calc R U . . . C6I C 0.3630(6) 0.7472(7) 0.3831(4) 0.111(8) Uani 1 1 d G U . . . C7I C 0.3313(9) 0.7224(10) 0.3636(6) 0.111(9) Uani 1 1 d G U . . . H7I H 0.3306 0.6852 0.3664 0.133 Uiso 1 1 calc R U . . . C10I C 0.2498(12) 0.7810(15) 0.3000(8) 0.106(8) Uani 1 1 d . U . . . C12I C 0.2057(6) 0.7670(8) 0.2798(5) 0.103(8) Uani 1 1 d G U . . . C13I C 0.1837(8) 0.7148(7) 0.2926(4) 0.126(9) Uani 1 1 d G U . . . H13I H 0.1954 0.6885 0.3129 0.151 Uiso 1 1 calc R U . . . C14I C 0.1446(7) 0.7009(5) 0.2757(5) 0.142(8) Uani 1 1 d DG U . . . C15I C 0.1275(7) 0.7393(9) 0.2460(5) 0.124(9) Uani 1 1 d G U . . . H15I H 0.1007 0.7298 0.2345 0.149 Uiso 1 1 calc R U . . . C16I C 0.1495(8) 0.7916(7) 0.2332(4) 0.116(8) Uani 1 1 d G U . . . C17I C 0.1886(8) 0.8054(5) 0.2501(5) 0.109(9) Uani 1 1 d G U . . . H17I H 0.2036 0.8412 0.2414 0.131 Uiso 1 1 calc R U . . . C23I C 0.1318(14) 0.8323(16) 0.2008(10) 0.122(9) Uani 1 1 d . U . . . C26I C 0.0972(9) 0.9232(7) 0.1429(5) 0.099(8) Uani 1 1 d G U . . . H26I H 0.0835 0.8895 0.1437 0.118 Uiso 1 1 calc R U . . . C27I C 0.0872(5) 0.9739(5) 0.1140(4) 0.087(7) Uani 1 1 d G U . . . C28I C 0.0557(7) 0.9722(6) 0.0890(5) 0.105(8) Uani 1 1 d G U . . . H28I H 0.0415 0.9389 0.0893 0.126 Uiso 1 1 calc R U . . . C29I C 0.0452(7) 1.0203(8) 0.0632(4) 0.104(8) Uani 1 1 d G U . . . H29I H 0.0237 1.0207 0.0454 0.125 Uiso 1 1 calc R U . . . C30I C 0.0661(7) 1.0669(6) 0.0641(4) 0.098(8) Uani 1 1 d G U . . . H30I H 0.0587 1.1004 0.0471 0.118 Uiso 1 1 calc R U . . . C31I C 0.0980(7) 1.0655(6) 0.0895(5) 0.100(8) Uani 1 1 d G U . . . H31I H 0.1137 1.0983 0.0890 0.120 Uiso 1 1 calc R U . . . N32I N 0.1080(6) 1.0199(6) 0.1150(4) 0.089(7) Uani 1 1 d G U . . . S18J S 0.0455(5) 1.1731(5) 0.3364(3) 0.190(5) Uani 1 1 d DG U . . . O19J O 0.0031(9) 1.1545(10) 0.3693(5) 0.238(11) Uani 1 1 d DG U . . . O20J O 0.0411(11) 1.2287(5) 0.3154(5) 0.227(10) Uani 1 1 d DG U . . . O21J O 0.1008(7) 1.1603(10) 0.3432(7) 0.274(12) Uani 1 1 d DG U . . . O11J O 0.1577(11) 1.1359(9) 0.2130(7) 0.151(9) Uani 1 1 d . U . . . O22J O -0.0700(9) 1.0198(8) 0.2741(5) 0.103(6) Uani 1 1 d . U . . . N8J N 0.1638(12) 1.0521(10) 0.1801(8) 0.102(7) Uani 1 1 d . U . . . N9J N 0.1299(11) 1.0591(10) 0.2090(7) 0.101(7) Uani 1 1 d . U . . . H9J H 0.1049 1.0326 0.2192 0.121 Uiso 1 1 calc R U . . . N24J N -0.1163(13) 1.0596(10) 0.3180(7) 0.103(7) Uani 1 1 d . U . . . N25J N -0.1597(12) 1.0323(10) 0.3195(7) 0.099(7) Uani 1 1 d . U . . . N1J N 0.2302(7) 1.0312(6) 0.1238(5) 0.107(7) Uani 1 1 d G U . . . C2J C 0.2629(9) 1.0224(7) 0.0940(5) 0.129(10) Uani 1 1 d G U . . . H2J H 0.2505 0.9974 0.0840 0.154 Uiso 1 1 calc R U . . . C3J C 0.3138(8) 1.0481(8) 0.0774(5) 0.130(10) Uani 1 1 d G U . . . H3J H 0.3365 1.0396 0.0569 0.156 Uiso 1 1 calc R U . . . C4J C 0.3314(6) 1.0857(8) 0.0902(5) 0.121(9) Uani 1 1 d G U . . . H4J H 0.3662 1.1043 0.0785 0.145 Uiso 1 1 calc R U . . . C5J C 0.2977(7) 1.0962(6) 0.1207(5) 0.119(9) Uani 1 1 d G U . . . H5J H 0.3089 1.1220 0.1305 0.143 Uiso 1 1 calc R U . . . C6J C 0.2479(6) 1.0684(5) 0.1363(4) 0.104(8) Uani 1 1 d G U . . . C7J C 0.2120(8) 1.0773(8) 0.1700(5) 0.086(7) Uani 1 1 d G U . . . H7J H 0.2231 1.0991 0.1828 0.103 Uiso 1 1 calc R U . . . C10J C 0.1216(14) 1.0945(11) 0.2278(8) 0.099(7) Uani 1 1 d . U . . . C12J C 0.0777(8) 1.1006(6) 0.2566(4) 0.107(8) Uani 1 1 d G U . . . C13J C 0.0830(7) 1.1310(6) 0.2794(5) 0.114(8) Uani 1 1 d G U . . . H13J H 0.1173 1.1491 0.2761 0.137 Uiso 1 1 calc R U . . . C14J C 0.0381(10) 1.1350(6) 0.3070(4) 0.138(8) Uani 1 1 d DG U . . . C15J C -0.0121(8) 1.1085(7) 0.3118(4) 0.113(8) Uani 1 1 d G U . . . H15J H -0.0428 1.1112 0.3307 0.135 Uiso 1 1 calc R U . . . C16J C -0.0174(7) 1.0781(6) 0.2891(5) 0.095(7) Uani 1 1 d G U . . . C17J C 0.0275(10) 1.0742(5) 0.2615(4) 0.097(7) Uani 1 1 d G U . . . H17J H 0.0239 1.0534 0.2459 0.116 Uiso 1 1 calc R U . . . C23J C -0.0752(15) 1.0504(12) 0.2955(9) 0.097(8) Uani 1 1 d . U . . . C26J C -0.2076(9) 1.0342(8) 0.3401(6) 0.098(8) Uani 1 1 d G U . . . H26J H -0.2127 1.0545 0.3568 0.118 Uiso 1 1 calc R U . . . C27J C -0.2548(6) 1.0035(5) 0.3370(4) 0.097(7) Uani 1 1 d G U . . . C28J C -0.3070(7) 1.0073(7) 0.3570(4) 0.106(8) Uani 1 1 d G U . . . H28J H -0.3131 1.0280 0.3735 0.127 Uiso 1 1 calc R U . . . C29J C -0.3508(6) 0.9799(8) 0.3525(5) 0.119(9) Uani 1 1 d G U . . . H29J H -0.3875 0.9814 0.3660 0.142 Uiso 1 1 calc R U . . . C30J C -0.3401(7) 0.9511(7) 0.3283(5) 0.122(9) Uani 1 1 d G U . . . H30J H -0.3695 0.9328 0.3244 0.146 Uiso 1 1 calc R U . . . C31J C -0.2866(8) 0.9485(6) 0.3097(4) 0.100(8) Uani 1 1 d G U . . . H31J H -0.2796 0.9269 0.2937 0.120 Uiso 1 1 calc R U . . . N32J N -0.2440(6) 0.9751(6) 0.3130(4) 0.097(7) Uani 1 1 d G U . . . S18K S -0.1106(4) 0.6698(3) 0.3185(2) 0.108(3) Uani 1 1 d DG U . . . O19K O -0.0963(7) 0.6236(5) 0.3462(4) 0.132(7) Uani 1 1 d DG U . . . O20K O -0.0730(5) 0.6816(6) 0.2827(3) 0.115(6) Uani 1 1 d DG U . . . O21K O -0.1683(4) 0.6688(6) 0.3159(4) 0.122(6) Uani 1 1 d DG U . . . O11K O -0.1290(8) 0.9114(7) 0.3195(5) 0.092(6) Uani 1 1 d . U . . . O22K O -0.0445(8) 0.8022(8) 0.4178(5) 0.090(6) Uani 1 1 d . U . . . N8K N -0.1583(9) 0.9304(9) 0.2598(6) 0.073(6) Uani 1 1 d . U . . . N9K N -0.1485(10) 0.8772(9) 0.2757(6) 0.081(6) Uani 1 1 d . U . . . N24K N -0.0371(11) 0.7105(10) 0.4304(7) 0.107(7) Uani 1 1 d . U . . . N25K N -0.0149(11) 0.7173(10) 0.4590(7) 0.103(7) Uani 1 1 d . U . . . N1K N -0.1674(6) 1.0366(6) 0.2340(4) 0.090(6) Uani 1 1 d G U . . . C2K C -0.1705(7) 1.0900(6) 0.2211(5) 0.106(8) Uani 1 1 d G U . . . H2K H -0.1624 1.1105 0.2358 0.128 Uiso 1 1 calc R U . . . C3K C -0.1851(7) 1.1165(5) 0.1875(5) 0.101(8) Uani 1 1 d G U . . . H3K H -0.1884 1.1545 0.1798 0.121 Uiso 1 1 calc R U . . . C4K C -0.1947(7) 1.0883(7) 0.1653(4) 0.103(8) Uani 1 1 d G U . . . H4K H -0.2039 1.1063 0.1418 0.123 Uiso 1 1 calc R U . . . C5K C -0.1907(7) 1.0327(6) 0.1778(4) 0.089(7) Uani 1 1 d G U . . . H5K H -0.1975 1.0118 0.1630 0.107 Uiso 1 1 calc R U . . . C6K C -0.1769(5) 1.0089(5) 0.2118(3) 0.079(7) Uani 1 1 d G U . . . C7K C -0.1747(9) 0.9493(5) 0.2266(6) 0.086(7) Uani 1 1 d G U . . . H7K H -0.1840 0.9265 0.2138 0.103 Uiso 1 1 calc R U . . . C10K C -0.1338(9) 0.8730(12) 0.3078(7) 0.076(7) Uani 1 1 d . U . . . C12K C -0.1159(5) 0.8190(5) 0.3272(4) 0.077(6) Uani 1 1 d G U . . . C13K C -0.1211(5) 0.7754(7) 0.3150(3) 0.077(6) Uani 1 1 d G U . . . H13K H -0.1365 0.7799 0.2937 0.093 Uiso 1 1 calc R U . . . C14K C -0.1036(6) 0.7251(5) 0.3341(4) 0.090(6) Uani 1 1 d DG U . . . C15K C -0.0810(6) 0.7186(5) 0.3654(4) 0.082(7) Uani 1 1 d G U . . . H15K H -0.0691 0.6842 0.3784 0.099 Uiso 1 1 calc R U . . . C16K C -0.0759(6) 0.7622(7) 0.3775(3) 0.079(7) Uani 1 1 d G U . . . C17K C -0.0933(6) 0.8124(5) 0.3584(4) 0.074(6) Uani 1 1 d G U . . . H17K H -0.0898 0.8423 0.3667 0.089 Uiso 1 1 calc R U . . . C23K C -0.0522(11) 0.7618(13) 0.4108(8) 0.088(7) Uani 1 1 d . U . . . C26K C 0.0032(10) 0.6763(11) 0.4805(5) 0.114(9) Uani 1 1 d G U . . . H26K H 0.0051 0.6418 0.4774 0.137 Uiso 1 1 calc R U . . . C27K C 0.0213(6) 0.6886(7) 0.5114(4) 0.114(8) Uani 1 1 d G U . . . C28K C 0.0408(9) 0.6483(6) 0.5381(5) 0.146(10) Uani 1 1 d G U . . . H28K H 0.0415 0.6124 0.5376 0.175 Uiso 1 1 calc R U . . . C29K C 0.0595(9) 0.6613(9) 0.5658(5) 0.142(10) Uani 1 1 d G U . . . H29K H 0.0731 0.6344 0.5849 0.170 Uiso 1 1 calc R U . . . C30K C 0.0581(8) 0.7134(10) 0.5652(5) 0.135(10) Uani 1 1 d G U . . . H30K H 0.0715 0.7233 0.5835 0.162 Uiso 1 1 calc R U . . . C31K C 0.0372(8) 0.7515(7) 0.5379(6) 0.121(9) Uani 1 1 d G U . . . H31K H 0.0350 0.7874 0.5385 0.145 Uiso 1 1 calc R U . . . N32K N 0.0198(7) 0.7402(6) 0.5106(5) 0.116(8) Uani 1 1 d G U . . . S18L S 0.1806(4) 1.0440(3) 0.4390(3) 0.135(4) Uani 1 1 d DG U . . . O19L O 0.2114(7) 1.0824(6) 0.4062(3) 0.157(8) Uani 1 1 d DG U . . . O20L O 0.2098(7) 1.0268(6) 0.4692(4) 0.144(7) Uani 1 1 d DG U . . . O21L O 0.1247(5) 1.0604(7) 0.4506(5) 0.156(8) Uani 1 1 d DG U . . . O11L O 0.0688(9) 0.8270(9) 0.4428(5) 0.104(6) Uani 1 1 d . U . . . O22L O 0.2495(8) 0.8566(8) 0.3680(5) 0.093(5) Uani 1 1 d . U . . . N8L N -0.0231(12) 0.8598(11) 0.4745(7) 0.110(7) Uani 1 1 d . U . . . N9L N 0.0200(12) 0.8961(11) 0.4616(7) 0.102(7) Uani 1 1 d . U . . . N24L N 0.2983(12) 0.9380(11) 0.3477(7) 0.106(7) Uani 1 1 d . U . . . N25L N 0.3316(12) 0.9134(11) 0.3246(8) 0.112(8) Uani 1 1 d . U . . . N1L N -0.1047(7) 0.7835(8) 0.4991(4) 0.108(7) Uani 1 1 d G U . . . C2L C -0.1455(10) 0.7461(7) 0.5109(5) 0.145(10) Uani 1 1 d G U . . . H2L H -0.1365 0.7105 0.5111 0.174 Uiso 1 1 calc R U . . . C3L C -0.1999(9) 0.7569(9) 0.5230(5) 0.148(11) Uani 1 1 d G U . . . H3L H -0.2280 0.7295 0.5302 0.177 Uiso 1 1 calc R U . . . C4L C -0.2135(6) 0.8069(11) 0.5245(5) 0.141(10) Uani 1 1 d G U . . . H4L H -0.2508 0.8146 0.5334 0.169 Uiso 1 1 calc R U . . . C5L C -0.1716(8) 0.8463(8) 0.5130(5) 0.138(9) Uani 1 1 d G U . . . H5L H -0.1797 0.8817 0.5135 0.166 Uiso 1 1 calc R U . . . C6L C -0.1184(7) 0.8329(7) 0.5007(4) 0.119(9) Uani 1 1 d G U . . . C7L C -0.0731(10) 0.8749(9) 0.4867(6) 0.114(9) Uani 1 1 d G U . . . H7L H -0.0799 0.9108 0.4866 0.137 Uiso 1 1 calc R U . . . C10L C 0.0660(14) 0.8724(13) 0.4486(7) 0.095(7) Uani 1 1 d . U . . . C12L C 0.1196(7) 0.9076(6) 0.4330(4) 0.088(7) Uani 1 1 d G U . . . C13L C 0.1246(7) 0.9544(7) 0.4417(4) 0.098(8) Uani 1 1 d G U . . . H13L H 0.0946 0.9652 0.4574 0.118 Uiso 1 1 calc R U . . . C14L C 0.1736(8) 0.9855(4) 0.4272(4) 0.101(7) Uani 1 1 d DG U . . . C15L C 0.2175(6) 0.9697(6) 0.4041(4) 0.099(7) Uani 1 1 d G U . . . H15L H 0.2510 0.9910 0.3942 0.119 Uiso 1 1 calc R U . . . C16L C 0.2125(7) 0.9229(7) 0.3954(4) 0.085(6) Uani 1 1 d G U . . . C17L C 0.1635(9) 0.8919(4) 0.4099(4) 0.090(7) Uani 1 1 d G U . . . H17L H 0.1601 0.8599 0.4040 0.108 Uiso 1 1 calc R U . . . C23L C 0.2535(13) 0.9039(13) 0.3719(8) 0.091(7) Uani 1 1 d . U . . . C26L C 0.3766(11) 0.9368(10) 0.3040(6) 0.114(8) Uani 1 1 d G U . . . H26L H 0.3915 0.9692 0.3046 0.136 Uiso 1 1 calc R U . . . C27L C 0.4029(7) 0.9064(7) 0.2786(4) 0.124(9) Uani 1 1 d G U . . . C28L C 0.4496(8) 0.9275(8) 0.2518(5) 0.157(11) Uani 1 1 d G U . . . H28L H 0.4645 0.9619 0.2486 0.188 Uiso 1 1 calc R U . . . C29L C 0.4746(8) 0.8973(11) 0.2295(5) 0.157(11) Uani 1 1 d G U . . . H29L H 0.5069 0.9108 0.2105 0.189 Uiso 1 1 calc R U . . . C30L C 0.4519(10) 0.8482(10) 0.2353(6) 0.166(12) Uani 1 1 d G U . . . H30L H 0.4688 0.8265 0.2207 0.199 Uiso 1 1 calc R U . . . C31L C 0.4045(10) 0.8299(8) 0.2622(6) 0.162(12) Uani 1 1 d G U . . . H31L H 0.3883 0.7962 0.2652 0.195 Uiso 1 1 calc R U . . . N32L N 0.3802(7) 0.8578(8) 0.2845(5) 0.141(9) Uani 1 1 d G U . . . S18M S 0.0256(3) 0.8783(3) 0.02172(19) 0.083(2) Uani 1 1 d DG U . . . O19M O 0.0137(6) 0.8348(4) 0.0559(2) 0.086(5) Uani 1 1 d DG U . . . O20M O 0.0364(6) 0.8615(5) -0.0110(3) 0.107(6) Uani 1 1 d DG U . . . O21M O -0.0151(5) 0.9200(4) 0.0198(3) 0.091(5) Uani 1 1 d DG U . . . O11M O 0.2537(8) 0.9058(8) 0.0697(5) 0.093(6) Uani 1 1 d . U . . . O22M O 0.2166(8) 1.0599(7) -0.0274(5) 0.089(6) Uani 1 1 d . U . . . N8M N 0.2314(10) 0.8094(10) 0.1184(7) 0.099(8) Uani 1 1 d . U . . . N9M N 0.1948(10) 0.8309(10) 0.0953(7) 0.093(7) Uani 1 1 d . U . . . N24M N 0.1339(9) 1.0748(9) -0.0403(5) 0.073(6) Uani 1 1 d . U . . . H24M H 0.0998 1.0634 -0.0381 0.087 Uiso 1 1 calc R U . . . N25M N 0.1500(9) 1.1261(9) -0.0616(6) 0.078(6) Uani 1 1 d . U . . . N1M N 0.3111(7) 0.7826(6) 0.1582(4) 0.114(8) Uani 1 1 d G U . . . C2M C 0.3477(7) 0.7694(8) 0.1806(6) 0.123(10) Uani 1 1 d G U . . . H2M H 0.3801 0.7916 0.1743 0.148 Uiso 1 1 calc R U . . . C3M C 0.3401(8) 0.7251(9) 0.2122(5) 0.131(11) Uani 1 1 d G U . . . H3M H 0.3678 0.7162 0.2268 0.158 Uiso 1 1 calc R U . . . C4M C 0.2929(9) 0.6940(7) 0.2226(4) 0.118(10) Uani 1 1 d G U . . . H4M H 0.2868 0.6637 0.2447 0.141 Uiso 1 1 calc R U . . . C5M C 0.2538(7) 0.7073(6) 0.2001(5) 0.116(9) Uani 1 1 d G U . . . H5M H 0.2205 0.6863 0.2065 0.140 Uiso 1 1 calc R U . . . C6M C 0.2645(6) 0.7516(6) 0.1686(4) 0.106(9) Uani 1 1 d G U . . . C7M C 0.2244(9) 0.7656(10) 0.1433(6) 0.102(9) Uani 1 1 d G U . . . H7M H 0.1947 0.7416 0.1462 0.122 Uiso 1 1 calc R U . . . C10M C 0.2138(12) 0.8789(12) 0.0704(7) 0.084(8) Uani 1 1 d . U . . . C12M C 0.1707(5) 0.9053(6) 0.0455(4) 0.080(7) Uani 1 1 d G U . . . C13M C 0.1220(6) 0.8814(5) 0.0443(3) 0.073(7) Uani 1 1 d G U . . . H13M H 0.1119 0.8455 0.0598 0.087 Uiso 1 1 calc R U . . . C14M C 0.0882(4) 0.9102(6) 0.0206(4) 0.071(6) Uani 1 1 d DG U . . . C15M C 0.1029(5) 0.9628(6) -0.0020(4) 0.069(7) Uani 1 1 d G U . . . H15M H 0.0798 0.9825 -0.0182 0.083 Uiso 1 1 calc R U . . . C16M C 0.1516(6) 0.9867(5) -0.0008(4) 0.074(7) Uani 1 1 d G U . . . C17M C 0.1854(4) 0.9580(7) 0.0229(4) 0.078(7) Uani 1 1 d G U . . . H17M H 0.2187 0.9743 0.0238 0.093 Uiso 1 1 calc R U . . . C23M C 0.1681(12) 1.0420(11) -0.0232(7) 0.069(7) Uani 1 1 d . U . . . C26M C 0.1160(9) 1.1577(6) -0.0790(5) 0.072(7) Uani 1 1 d G U . . . H26M H 0.0796 1.1467 -0.0787 0.086 Uiso 1 1 calc R U . . . C27M C 0.1392(5) 1.2132(5) -0.0995(3) 0.075(7) Uani 1 1 d G U . . . C28M C 0.1064(5) 1.2516(6) -0.1175(4) 0.086(8) Uani 1 1 d G U . . . H28M H 0.0695 1.2428 -0.1179 0.104 Uiso 1 1 calc R U . . . C29M C 0.1283(8) 1.3036(6) -0.1352(5) 0.100(8) Uani 1 1 d G U . . . H29M H 0.1069 1.3312 -0.1481 0.120 Uiso 1 1 calc R U . . . C30M C 0.1812(8) 1.3143(5) -0.1337(4) 0.118(10) Uani 1 1 d G U . . . H30M H 0.1968 1.3498 -0.1451 0.142 Uiso 1 1 calc R U . . . C31M C 0.2121(6) 1.2736(7) -0.1157(5) 0.111(9) Uani 1 1 d G U . . . H31M H 0.2494 1.2815 -0.1158 0.133 Uiso 1 1 calc R U . . . N32M N 0.1916(6) 1.2235(6) -0.0979(4) 0.093(7) Uani 1 1 d G U . . . S18N S 0.3664(3) 1.2575(4) 0.0728(2) 0.120(3) Uani 1 1 d DG U . . . O19N O 0.3692(7) 1.2262(6) 0.1101(3) 0.144(7) Uani 1 1 d DG U . . . O20N O 0.3581(7) 1.3136(4) 0.0681(4) 0.137(7) Uani 1 1 d DG U . . . O21N O 0.4122(5) 1.2487(7) 0.0450(4) 0.149(7) Uani 1 1 d DG U . . . O11N O 0.2162(8) 1.1718(7) -0.0159(5) 0.085(5) Uani 1 1 d . U . . . O22N O 0.1098(8) 1.1971(7) 0.0948(5) 0.084(6) Uani 1 1 d . U . . . N8N N 0.3058(10) 1.1665(10) -0.0593(7) 0.098(7) Uani 1 1 d . U . . . N9N N 0.3100(10) 1.1848(9) -0.0305(6) 0.087(6) Uani 1 1 d . U . . . N24N N 0.1483(10) 1.2275(9) 0.1337(6) 0.088(6) Uani 1 1 d . U . . . N25N N 0.0937(11) 1.2254(9) 0.1539(7) 0.091(7) Uani 1 1 d . U . . . N1N N 0.2736(6) 1.1317(6) -0.1087(4) 0.101(7) Uani 1 1 d G U . . . C2N C 0.2578(7) 1.1127(7) -0.1333(5) 0.113(9) Uani 1 1 d G U . . . H2N H 0.2194 1.1058 -0.1308 0.136 Uiso 1 1 calc R U . . . C3N C 0.2950(9) 1.1026(7) -0.1621(5) 0.123(9) Uani 1 1 d G U . . . H3N H 0.2823 1.0876 -0.1784 0.147 Uiso 1 1 calc R U . . . C4N C 0.3500(9) 1.1141(8) -0.1672(5) 0.131(10) Uani 1 1 d G U . . . H4N H 0.3761 1.1081 -0.1874 0.157 Uiso 1 1 calc R U . . . C5N C 0.3674(6) 1.1349(8) -0.1423(5) 0.136(10) Uani 1 1 d G U . . . H5N H 0.4055 1.1431 -0.1450 0.163 Uiso 1 1 calc R U . . . C6N C 0.3280(7) 1.1431(5) -0.1139(4) 0.109(8) Uani 1 1 d G U . . . C7N C 0.3457(10) 1.1632(9) -0.0859(5) 0.105(8) Uani 1 1 d G U . . . H7N H 0.3832 1.1727 -0.0876 0.126 Uiso 1 1 calc R U . . . C10N C 0.2619(13) 1.1814(9) -0.0068(8) 0.084(7) Uani 1 1 d . U . . . C12N C 0.2617(7) 1.1992(5) 0.0250(4) 0.085(7) Uani 1 1 d G U . . . C13N C 0.3095(5) 1.2172(5) 0.0318(4) 0.088(7) Uani 1 1 d G U . . . H13N H 0.3442 1.2183 0.0151 0.106 Uiso 1 1 calc R U . . . C14N C 0.3065(5) 1.2337(5) 0.0630(5) 0.097(7) Uani 1 1 d DG U . . . C15N C 0.2557(7) 1.2322(6) 0.0873(4) 0.095(7) Uani 1 1 d G U . . . H15N H 0.2537 1.2434 0.1086 0.114 Uiso 1 1 calc R U . . . C16N C 0.2079(5) 1.2141(6) 0.0806(4) 0.077(6) Uani 1 1 d G U . . . C17N C 0.2109(5) 1.1976(5) 0.0494(5) 0.079(7) Uani 1 1 d G U . . . H17N H 0.1783 1.1853 0.0448 0.095 Uiso 1 1 calc R U . . . C23N C 0.1483(13) 1.2110(10) 0.1040(8) 0.080(7) Uani 1 1 d . U . . . C26N C 0.0821(6) 1.2371(8) 0.1850(6) 0.100(8) Uani 1 1 d G U . . . H26N H 0.1093 1.2496 0.1947 0.119 Uiso 1 1 calc R U . . . C27N C 0.0224(6) 1.2291(5) 0.2039(4) 0.090(7) Uani 1 1 d G U . . . C28N C 0.0053(7) 1.2385(6) 0.2374(4) 0.094(7) Uani 1 1 d G U . . . H28N H 0.0313 1.2487 0.2491 0.113 Uiso 1 1 calc R U . . . C29N C -0.0510(8) 1.2328(7) 0.2537(4) 0.106(8) Uani 1 1 d G U . . . H29N H -0.0643 1.2387 0.2771 0.127 Uiso 1 1 calc R U . . . C30N C -0.0867(6) 1.2185(6) 0.2357(5) 0.098(8) Uani 1 1 d G U . . . H30N H -0.1254 1.2152 0.2461 0.117 Uiso 1 1 calc R U . . . C31N C -0.0665(6) 1.2088(6) 0.2025(5) 0.089(7) Uani 1 1 d G U . . . H31N H -0.0918 1.1974 0.1908 0.107 Uiso 1 1 calc R U . . . N32N N -0.0127(7) 1.2149(5) 0.1859(3) 0.085(6) Uani 1 1 d G U . . . S18O S -0.0952(3) 0.9263(3) 0.1326(2) 0.096(3) Uani 1 1 d DG U . . . O19O O -0.0889(6) 0.9593(5) 0.0945(2) 0.106(6) Uani 1 1 d DG U . . . O20O O -0.1520(4) 0.9190(6) 0.1529(4) 0.121(6) Uani 1 1 d DG U . . . O21O O -0.0669(6) 0.8759(4) 0.1370(4) 0.117(6) Uani 1 1 d DG U . . . O11O O 0.0208(7) 1.1216(6) 0.1560(4) 0.072(5) Uani 1 1 d . U . . . O22O O 0.0510(8) 0.9599(7) 0.2431(5) 0.083(6) Uani 1 1 d . U . . . N8O N -0.0229(9) 1.1854(9) 0.1055(5) 0.069(6) Uani 1 1 d . U . . . N9O N -0.0371(8) 1.1328(8) 0.1151(5) 0.063(5) Uani 1 1 d . U . . . N24O N 0.0060(10) 0.8796(9) 0.2519(6) 0.086(7) Uani 1 1 d . U . . . N25O N 0.0374(10) 0.8607(9) 0.2796(6) 0.089(7) Uani 1 1 d . U . . . N1O N 0.0131(7) 1.2830(6) 0.0958(4) 0.098(7) Uani 1 1 d G U . . . C2O C 0.0292(7) 1.3330(7) 0.0913(5) 0.117(9) Uani 1 1 d G U . . . H2O H 0.0528 1.3383 0.1065 0.141 Uiso 1 1 calc R U . . . C3O C 0.0130(8) 1.3772(6) 0.0655(6) 0.135(10) Uani 1 1 d G U . . . H3O H 0.0240 1.4123 0.0639 0.161 Uiso 1 1 calc R U . . . C4O C -0.0189(9) 1.3707(6) 0.0424(5) 0.131(10) Uani 1 1 d G U . . . H4O H -0.0297 1.4010 0.0240 0.157 Uiso 1 1 calc R U . . . C5O C -0.0355(7) 1.3190(7) 0.0461(4) 0.119(9) Uani 1 1 d G U . . . H5O H -0.0580 1.3130 0.0305 0.143 Uiso 1 1 calc R U . . . C6O C -0.0185(6) 1.2767(5) 0.0729(4) 0.094(8) Uani 1 1 d G U . . . C7O C -0.0375(9) 1.2211(6) 0.0785(6) 0.088(8) Uani 1 1 d G U . . . H7O H -0.0589 1.2131 0.0631 0.106 Uiso 1 1 calc R U . . . C10O C -0.0124(9) 1.1024(10) 0.1434(6) 0.059(6) Uani 1 1 d . U . . . C12O C -0.0235(5) 1.0437(4) 0.1559(4) 0.059(6) Uani 1 1 d G U . . . C13O C -0.0529(5) 1.0169(6) 0.1397(3) 0.067(7) Uani 1 1 d G U . . . H13O H -0.0675 1.0365 0.1185 0.080 Uiso 1 1 calc R U . . . C14O C -0.0610(5) 0.9613(6) 0.1545(4) 0.069(6) Uani 1 1 d DG U . . . C15O C -0.0397(6) 0.9326(4) 0.1855(4) 0.073(7) Uani 1 1 d G U . . . H15O H -0.0452 0.8947 0.1957 0.088 Uiso 1 1 calc R U . . . C16O C -0.0102(6) 0.9595(6) 0.2018(3) 0.069(6) Uani 1 1 d G U . . . C17O C -0.0021(5) 1.0150(6) 0.1870(4) 0.059(6) Uani 1 1 d G U . . . H17O H 0.0180 1.0333 0.1981 0.070 Uiso 1 1 calc R U . . . C23O C 0.0179(11) 0.9322(11) 0.2338(7) 0.075(7) Uani 1 1 d . U . . . C26O C 0.0333(7) 0.8115(8) 0.2996(5) 0.092(8) Uani 1 1 d G U . . . H26O H 0.0090 0.7857 0.2978 0.110 Uiso 1 1 calc R U . . . C27O C 0.0712(5) 0.7994(5) 0.3263(3) 0.070(7) Uani 1 1 d G U . . . C28O C 0.0724(7) 0.7481(5) 0.3503(4) 0.082(8) Uani 1 1 d G U . . . H28O H 0.0482 0.7206 0.3507 0.099 Uiso 1 1 calc R U . . . C29O C 0.1098(8) 0.7374(5) 0.3739(4) 0.102(9) Uani 1 1 d G U . . . H29O H 0.1116 0.7024 0.3910 0.123 Uiso 1 1 calc R U . . . C30O C 0.1438(6) 0.7781(7) 0.3721(4) 0.092(8) Uani 1 1 d G U . . . H30O H 0.1703 0.7715 0.3876 0.110 Uiso 1 1 calc R U . . . C31O C 0.1398(6) 0.8288(6) 0.3479(4) 0.081(8) Uani 1 1 d G U . . . H31O H 0.1628 0.8570 0.3477 0.098 Uiso 1 1 calc R U . . . N32O N 0.1048(6) 0.8399(5) 0.3244(4) 0.074(6) Uani 1 1 d G U . . . S18P S 0.3964(4) 1.0583(4) 0.2040(3) 0.148(4) Uani 1 1 d DG U . . . O19P O 0.3991(8) 1.0482(7) 0.2421(3) 0.159(8) Uani 1 1 d DG U . . . O20P O 0.3734(7) 1.1094(5) 0.1876(5) 0.166(8) Uani 1 1 d DG U . . . O21P O 0.4484(5) 1.0497(7) 0.1811(5) 0.160(8) Uani 1 1 d DG U . . . O11P O 0.1648(8) 0.9271(8) 0.2485(5) 0.095(6) Uani 1 1 d . U . . . O22P O 0.2845(8) 0.8964(8) 0.1457(5) 0.093(6) Uani 1 1 d . U . . . N8P N 0.1370(11) 0.9667(9) 0.2995(7) 0.092(6) Uani 1 1 d . U . . . N9P N 0.1907(12) 0.9773(10) 0.2804(7) 0.102(7) Uani 1 1 d . U . . . N24P N 0.3773(10) 0.9235(10) 0.1236(7) 0.100(7) Uani 1 1 d . U . . . N25P N 0.3774(11) 0.8916(11) 0.1017(8) 0.116(8) Uani 1 1 d . U . . . N1P N 0.0326(7) 0.9452(5) 0.3305(4) 0.088(6) Uani 1 1 d G U . . . C2P C -0.0215(7) 0.9358(6) 0.3456(5) 0.096(8) Uani 1 1 d G U . . . H2P H -0.0420 0.9137 0.3374 0.115 Uiso 1 1 calc R U . . . C3P C -0.0488(6) 0.9570(7) 0.3725(5) 0.106(9) Uani 1 1 d G U . . . H3P H -0.0877 0.9506 0.3818 0.127 Uiso 1 1 calc R U . . . C4P C -0.0201(8) 0.9870(7) 0.3859(4) 0.111(9) Uani 1 1 d G U . . . H4P H -0.0384 1.0011 0.4049 0.133 Uiso 1 1 calc R U . . . C5P C 0.0365(8) 0.9966(6) 0.3711(4) 0.098(8) Uani 1 1 d G U . . . H5P H 0.0577 1.0177 0.3796 0.118 Uiso 1 1 calc R U . . . C6P C 0.0608(6) 0.9750(5) 0.3439(4) 0.096(7) Uani 1 1 d G U . . . C7P C 0.1208(6) 0.9864(8) 0.3264(6) 0.094(7) Uani 1 1 d G U . . . H7P H 0.1446 1.0062 0.3343 0.113 Uiso 1 1 calc R U . . . C10P C 0.2041(13) 0.9566(10) 0.2543(8) 0.085(7) Uani 1 1 d . U . . . C12P C 0.2574(5) 0.9663(6) 0.2275(4) 0.097(7) Uani 1 1 d G U . . . C13P C 0.2965(8) 1.0014(6) 0.2294(4) 0.108(8) Uani 1 1 d G U . . . H13P H 0.2885 1.0190 0.2478 0.130 Uiso 1 1 calc R U . . . C14P C 0.3475(7) 1.0110(5) 0.2042(5) 0.110(7) Uani 1 1 d DG U . . . C15P C 0.3593(6) 0.9853(7) 0.1772(4) 0.116(9) Uani 1 1 d G U . . . H15P H 0.3941 0.9918 0.1600 0.140 Uiso 1 1 calc R U . . . C16P C 0.3201(9) 0.9501(6) 0.1754(4) 0.089(7) Uani 1 1 d G U . . . C17P C 0.2691(7) 0.9406(5) 0.2005(5) 0.093(7) Uani 1 1 d G U . . . H17P H 0.2423 0.9166 0.1993 0.111 Uiso 1 1 calc R U . . . C23P C 0.3268(14) 0.9197(12) 0.1473(8) 0.093(7) Uani 1 1 d . U . . . C26P C 0.4196(12) 0.8848(9) 0.0767(7) 0.129(10) Uani 1 1 d G U . . . H26P H 0.4547 0.9025 0.0713 0.155 Uiso 1 1 calc R U . . . C27P C 0.4078(7) 0.8470(6) 0.0575(4) 0.143(10) Uani 1 1 d G U . . . C28P C 0.4495(7) 0.8349(9) 0.0319(6) 0.160(11) Uani 1 1 d G U . . . H28P H 0.4854 0.8515 0.0256 0.192 Uiso 1 1 calc R U . . . C29P C 0.4379(10) 0.7979(10) 0.0154(6) 0.173(12) Uani 1 1 d G U . . . H29P H 0.4657 0.7887 -0.0026 0.208 Uiso 1 1 calc R U . . . C30P C 0.3860(12) 0.7749(8) 0.0256(6) 0.168(12) Uani 1 1 d G U . . . H30P H 0.3774 0.7489 0.0151 0.202 Uiso 1 1 calc R U . . . C31P C 0.3460(8) 0.7895(8) 0.0510(6) 0.140(11) Uani 1 1 d G U . . . H31P H 0.3095 0.7743 0.0570 0.168 Uiso 1 1 calc R U . . . N32P N 0.3563(7) 0.8244(8) 0.0677(5) 0.111(7) Uani 1 1 d G U . . . Zn1Z Zn 0.3014(3) 0.5702(3) 0.35637(18) 0.067(2) Uani 0.4 1 d G U P A 1 O2Z O 0.2545(5) 0.6322(4) 0.3667(5) 0.050(7) Uani 0.4 1 d G U P A 1 O3Z O 0.2745(6) 0.5870(7) 0.3071(3) 0.059(7) Uani 0.4 1 d G U P A 1 O4Z O 0.3439(6) 0.5053(4) 0.3472(5) 0.069(7) Uani 0.4 1 d G U P A 1 O5Z O 0.3260(6) 0.5513(7) 0.4065(2) 0.068(8) Uani 0.4 1 d G U P A 1 O6Z O 0.2325(4) 0.5196(5) 0.3830(4) 0.071(7) Uani 0.4 1 d G U P A 1 O1Z O 0.3694(4) 0.6200(4) 0.3303(3) 0.068(6) Uani 0.4 1 d G U P A 1 N1Z N 0.4399(6) 0.6720(8) 0.2871(5) 0.068(7) Uani 0.4 1 d G U P A 1 C1Z C 0.3994(5) 0.6354(6) 0.2981(4) 0.068(7) Uani 0.4 1 d G U P A 1 H1Z H 0.3926 0.6196 0.2804 0.082 Uiso 0.4 1 calc R U P A 1 C2Z C 0.4535(8) 0.6981(8) 0.3124(7) 0.069(10) Uani 0.4 1 d G U P A 1 H2Z1 H 0.4846 0.7240 0.2991 0.104 Uiso 0.4 1 calc R U P A 1 H2Z2 H 0.4640 0.6710 0.3339 0.104 Uiso 0.4 1 calc R U P A 1 H2Z3 H 0.4211 0.7170 0.3211 0.104 Uiso 0.4 1 calc R U P A 1 C3Z C 0.4739(8) 0.6875(10) 0.2493(6) 0.062(10) Uani 0.4 1 d G U P A 1 H3Z1 H 0.5016 0.7151 0.2464 0.093 Uiso 0.4 1 calc R U P A 1 H3Z2 H 0.4503 0.7019 0.2311 0.093 Uiso 0.4 1 calc R U P A 1 H3Z3 H 0.4929 0.6560 0.2448 0.093 Uiso 0.4 1 calc R U P A 1 O7Z O 0.268(3) 0.500(3) 0.3722(17) 0.071(5) Uiso 0.25 1 d . U P B 2 C1S C 0.2252(16) 0.8730(15) 0.4926(10) 0.079(7) Uani 0.4 1 d G U P C 1 H1S H 0.2226 0.9063 0.4975 0.094 Uiso 0.4 1 calc R U P C 1 C2S C 0.2790(18) 0.816(2) 0.4664(17) 0.077(9) Uani 0.4 1 d G U P C 1 H2S1 H 0.3166 0.8172 0.4514 0.115 Uiso 0.4 1 calc R U P C 1 H2S2 H 0.2519 0.8104 0.4526 0.115 Uiso 0.4 1 calc R U P C 1 H2S3 H 0.2752 0.7866 0.4902 0.115 Uiso 0.4 1 calc R U P C 1 C3S C 0.314(2) 0.907(2) 0.4586(16) 0.074(8) Uani 0.4 1 d G U P C 1 H3S1 H 0.3456 0.8933 0.4449 0.111 Uiso 0.4 1 calc R U P C 1 H3S2 H 0.3246 0.9161 0.4791 0.111 Uiso 0.4 1 calc R U P C 1 H3S3 H 0.3012 0.9398 0.4415 0.111 Uiso 0.4 1 calc R U P C 1 N1S N 0.2687(14) 0.8668(16) 0.4739(9) 0.076(7) Uani 0.4 1 d G U P C 1 O1S O 0.1810(14) 0.8422(17) 0.5072(11) 0.089(9) Uani 0.4 1 d G U P C 1 C4S C 0.2891(19) 0.9029(17) 0.4653(12) 0.077(7) Uani 0.35 1 d G U P D 2 H4S H 0.2857 0.9342 0.4727 0.093 Uiso 0.35 1 calc R U P D 2 C5S C 0.251(2) 0.816(2) 0.4712(19) 0.080(8) Uani 0.35 1 d G U P D 2 H5S1 H 0.2187 0.7931 0.4857 0.120 Uiso 0.35 1 calc R U P D 2 H5S2 H 0.2852 0.7970 0.4767 0.120 Uiso 0.35 1 calc R U P D 2 H5S3 H 0.2521 0.8252 0.4444 0.120 Uiso 0.35 1 calc R U P D 2 C6S C 0.202(2) 0.870(3) 0.5092(17) 0.078(9) Uani 0.35 1 d G U P D 2 H6S1 H 0.1770 0.8385 0.5175 0.117 Uiso 0.35 1 calc R U P D 2 H6S2 H 0.1813 0.9024 0.4983 0.117 Uiso 0.35 1 calc R U P D 2 H6S3 H 0.2144 0.8741 0.5307 0.117 Uiso 0.35 1 calc R U P D 2 N2S N 0.2493(16) 0.8651(18) 0.4811(11) 0.078(7) Uani 0.35 1 d G U P D 2 O2S O 0.3305(18) 0.8999(19) 0.4413(12) 0.083(9) Uani 0.35 1 d G U P D 2 C1T C 0.3118(13) 0.8090(10) 0.7830(8) 0.073(4) Uani 0.5 1 d G U P E 1 H1T H 0.2992 0.7798 0.7770 0.088 Uiso 0.5 1 calc R U P E 1 C2T C 0.3274(18) 0.9049(11) 0.7671(10) 0.071(8) Uani 0.5 1 d G U P E 1 H2T1 H 0.3221 0.9376 0.7469 0.107 Uiso 0.5 1 calc R U P E 1 H2T2 H 0.3668 0.9020 0.7681 0.107 Uiso 0.5 1 calc R U P E 1 H2T3 H 0.3056 0.9066 0.7910 0.107 Uiso 0.5 1 calc R U P E 1 C3T C 0.2874(17) 0.8681(15) 0.7259(8) 0.084(9) Uani 0.5 1 d G U P E 1 H3T1 H 0.2887 0.9068 0.7126 0.126 Uiso 0.5 1 calc R U P E 1 H3T2 H 0.2489 0.8543 0.7326 0.126 Uiso 0.5 1 calc R U P E 1 H3T3 H 0.3101 0.8497 0.7097 0.126 Uiso 0.5 1 calc R U P E 1 N1T N 0.3089(9) 0.8582(10) 0.7598(6) 0.075(5) Uani 0.5 1 d G U P E 1 O1T O 0.3300(17) 0.7986(14) 0.8121(9) 0.073(4) Uani 0.5 1 d G U P E 1 O2T O 0.317(2) 0.800(2) 0.8062(13) 0.073(4) Uani 0.4 1 d . U P F 2 C1U C -0.2381(12) 0.7254(13) 0.3827(7) 0.099(13) Uani 0.5 1 d G U P G 1 H1U H -0.2416 0.7041 0.3675 0.118 Uiso 0.5 1 calc R U P G 1 C2U C -0.2061(17) 0.7345(15) 0.4356(9) 0.086(13) Uani 0.5 1 d G U P G 1 H2U1 H -0.1869 0.7125 0.4549 0.129 Uiso 0.5 1 calc R U P G 1 H2U2 H -0.2426 0.7437 0.4476 0.129 Uiso 0.5 1 calc R U P G 1 H2U3 H -0.1840 0.7675 0.4209 0.129 Uiso 0.5 1 calc R U P G 1 C3U C -0.1917(17) 0.6503(13) 0.4194(12) 0.104(14) Uani 0.5 1 d G U P G 1 H3U1 H -0.1749 0.6422 0.4413 0.156 Uiso 0.5 1 calc R U P G 1 H3U2 H -0.1636 0.6480 0.3978 0.156 Uiso 0.5 1 calc R U P G 1 H3U3 H -0.2222 0.6243 0.4245 0.156 Uiso 0.5 1 calc R U P G 1 N1U N -0.2132(10) 0.7044(11) 0.4112(7) 0.102(12) Uani 0.5 1 d G U P G 1 O1U O -0.2571(14) 0.7711(14) 0.3747(9) 0.127(13) Uani 0.5 1 d G U P G 1 O2U O -0.272(2) 0.739(2) 0.3339(14) 0.052(17) Uiso 0.25 1 d . . P H 2 O1W O 0.5216(8) 0.9540(7) 0.5249(5) 0.099(7) Uani 1 1 d . U . . . O2W O -0.1116(8) 1.1162(8) 0.0740(5) 0.099(6) Uani 1 1 d . U . . . O3W O 0.0731(9) 0.5319(8) 0.8743(6) 0.127(8) Uani 1 1 d . U . . . O4W O 0.0669(9) 0.6332(8) 0.8254(5) 0.115(7) Uani 1 1 d . U . . . O5W O 0.1029(9) 0.7610(9) 0.1183(6) 0.129(8) Uani 1 1 d . U . . . O6W O -0.0161(9) 0.7831(8) 0.2310(6) 0.122(8) Uani 1 1 d . U . . . O7W O 0.2243(10) 1.2510(10) 0.1725(7) 0.154(9) Uani 1 1 d . U . . . O8W O -0.1859(10) 1.0268(10) 0.0899(6) 0.141(9) Uani 1 1 d . U . . . O9W O 0.0074(12) 0.7880(11) 0.1591(8) 0.188(11) Uani 1 1 d . U . . . O10W O 0.0824(12) 0.4436(11) 0.8438(8) 0.176(11) Uani 1 1 d . U . . . O11W O -0.0123(12) 0.9913(12) 0.4686(7) 0.054(9) Uani 0.5 1 d . U P . . O12W O 0.5402(12) 1.0015(12) 0.4204(7) 0.057(9) Uani 0.5 1 d . U P . . O13W O 0.3115(18) 0.7688(17) 0.6781(11) 0.117(14) Uani 0.5 1 d . U P . . O14W O 0.6637(14) 0.8950(12) 0.6397(9) 0.076(10) Uani 0.5 1 d . U P . . O15W O -0.0050(15) 0.3690(14) 0.8741(9) 0.084(11) Uani 0.5 1 d . U P . . O16W O 0.1383(15) 0.8257(13) 0.6192(9) 0.071(9) Uani 0.5 1 d . U P . . O17W O 0.6172(15) 0.3272(13) 0.8734(9) 0.081(11) Uani 0.5 1 d . U P . . O18W O 0.3431(15) 1.1414(14) -0.2587(8) 0.081(11) Uani 0.5 1 d . U P . . O19W O 0.4222(13) 0.3301(13) 0.9691(8) 0.071(10) Uani 0.5 1 d . U P . . O20W O 0.6241(14) 0.9738(13) 0.5314(9) 0.072(10) Uani 0.5 1 d . U P . . O21W O 0.0527(15) 0.7262(14) 0.0708(10) 0.092(12) Uani 0.5 1 d . U P . . O22W O 0.0918(14) 0.4745(13) 0.7658(10) 0.084(11) Uani 0.5 1 d . U P . . O23W O -0.2650(15) 0.8270(14) 0.3006(10) 0.090(12) Uani 0.5 1 d . U P . . O24W O 0.2312(15) 0.7274(13) 0.7576(10) 0.084(11) Uani 0.5 1 d . U P . . O25W O 0.585(2) 0.868(2) 0.0100(15) 0.148(18) Uani 0.5 1 d . U P . . O26W O 0.0541(15) 1.3782(14) 0.1601(9) 0.088(12) Uani 0.5 1 d . U P . . O27W O -0.0168(14) 0.6767(13) 0.1799(9) 0.074(10) Uani 0.5 1 d . U P . . O28W O -0.0123(16) 0.6155(15) 0.2519(10) 0.097(13) Uani 0.5 1 d . U P . . O29W O 0.0300(18) 1.0972(17) 0.4368(11) 0.122(15) Uani 0.5 1 d . U P . . O30W O 0.1755(19) 1.1034(17) 0.3370(11) 0.118(14) Uani 0.5 1 d . U P . . O31W O 0.5733(16) 0.7814(15) 0.2581(11) 0.107(13) Uani 0.5 1 d . U P . . O32W O 0.6932(18) 0.9064(18) 0.5563(11) 0.126(15) Uani 0.5 1 d . U P . . O33W O 0.7733(18) 0.9152(16) 0.7236(11) 0.116(14) Uani 0.5 1 d . U P . . O34W O 0.3708(19) 0.8635(16) 0.6405(11) 0.118(14) Uani 0.5 1 d . U P . . O35W O 0.295(2) 1.1531(19) 0.1926(14) 0.127(16) Uani 0.5 1 d . U P . . O36W O 0.4601(16) 1.1771(16) 0.1344(10) 0.110(14) Uani 0.5 1 d . U P . . O37W O 0.709(2) 0.5628(18) 0.8793(12) 0.134(16) Uani 0.5 1 d . U P . . O38W O 0.141(2) 0.6069(19) 0.3977(13) 0.146(17) Uani 0.5 1 d . U P . . O39W O 0.688(2) 0.9469(18) 0.6828(12) 0.133(16) Uani 0.5 1 d . U P . . O40W O 0.438(2) 0.945(2) 0.4301(13) 0.149(18) Uani 0.5 1 d . U P . . O41W O 0.2659(19) 1.1558(17) 0.2205(13) 0.110(14) Uani 0.5 1 d . U P . . O42W O 0.132(2) 0.9978(18) 0.5424(12) 0.134(16) Uani 0.5 1 d . U P . . O43W O 0.197(2) 0.792(2) 0.6354(14) 0.160(16) Uani 0.5 1 d . U P . . O44W O 0.164(2) 0.7883(19) 0.5829(13) 0.151(18) Uani 0.5 1 d . U P . . O45W O 0.578(2) 0.829(2) 0.0208(13) 0.123(15) Uani 0.5 1 d . U P . . O46W O 0.6335(19) 0.4995(18) 0.8794(11) 0.122(15) Uani 0.5 1 d . U P . . O47W O 0.6893(12) 0.6727(11) 0.8585(7) 0.052(9) Uani 0.5 1 d . U P . . O48W O 0.171(3) 0.965(3) 0.575(2) 0.10(3) Uiso 0.25 1 d . . P . . O49W O 0.278(3) 0.679(2) 0.1025(15) 0.061(18) Uiso 0.25 1 d . . P . . O50W O 0.762(3) 0.800(2) 0.7138(16) 0.065(19) Uiso 0.25 1 d . . P . . O51W O -0.048(3) 0.502(2) 1.0019(15) 0.059(18) Uiso 0.25 1 d . . P . . O52W O 0.082(3) 0.870(3) 0.5416(18) 0.08(2) Uiso 0.25 1 d . . P . . O53W O 0.001(3) 0.460(2) 0.3796(15) 0.060(18) Uiso 0.25 1 d . . P . . O54W O 0.456(3) 0.990(3) -0.261(2) 0.10(3) Uiso 0.25 1 d . . P . . O55W O -0.116(3) 1.264(3) -0.002(2) 0.10(3) Uiso 0.25 1 d . . P . . O56W O -0.129(3) 0.351(3) 0.825(2) 0.10(3) Uiso 0.25 1 d . . P . . O57W O -0.301(4) 1.040(3) 0.132(2) 0.12(3) Uiso 0.25 1 d . . P . . O58W O 0.129(4) 0.892(3) 0.632(2) 0.12(3) Uiso 0.25 1 d . . P . . O59W O 0.064(3) 0.752(3) 0.6481(19) 0.09(2) Uiso 0.25 1 d . . P . . O60W O 0.336(4) 0.969(3) -0.037(2) 0.11(3) Uiso 0.25 1 d . . P . . O61W O 0.024(3) 1.511(3) 0.068(2) 0.11(3) Uiso 0.25 1 d . . P . . O62W O -0.019(3) 0.598(3) 0.664(2) 0.11(3) Uiso 0.25 1 d . . P . . O63W O -0.009(3) 0.574(3) 0.3556(16) 0.07(2) Uiso 0.25 1 d . . P . . O64W O 0.396(3) 0.610(3) 1.085(2) 0.10(3) Uiso 0.25 1 d . . P . . O65W O 0.101(3) 0.842(3) 0.6046(18) 0.08(2) Uiso 0.25 1 d . . P . . O66W O 0.374(3) 1.036(3) -0.2345(17) 0.08(2) Uiso 0.25 1 d . . P . . O67W O 0.468(3) 0.658(2) 1.0676(16) 0.063(19) Uiso 0.25 1 d . . P . . O68W O 0.154(3) 0.572(3) 0.986(2) 0.11(3) Uiso 0.25 1 d . . P . . O69W O 0.544(3) 0.846(2) -0.0492(15) 0.061(18) Uiso 0.25 1 d . . P . . O70W O 0.494(3) 0.909(2) 0.1335(15) 0.057(18) Uiso 0.25 1 d . . P . . O71W O 0.149(3) 1.325(3) 0.210(2) 0.10(3) Uiso 0.25 1 d . . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.066(3) 0.067(2) 0.094(3) -0.033(2) -0.007(2) 0.004(2) Cu2 0.079(3) 0.103(3) 0.090(3) -0.031(2) -0.018(2) 0.014(3) Cu3 0.079(3) 0.086(3) 0.085(3) -0.023(2) -0.026(2) 0.010(2) Cu4 0.092(3) 0.070(2) 0.077(2) -0.027(2) -0.029(2) 0.018(2) Zn5 0.089(3) 0.088(3) 0.105(3) -0.039(2) -0.006(2) -0.015(2) Zn6 0.133(4) 0.094(3) 0.115(3) -0.003(2) -0.056(3) -0.024(3) Cu7 0.092(3) 0.115(3) 0.107(3) -0.042(3) -0.041(3) 0.012(3) Zn8 0.082(3) 0.066(2) 0.081(2) -0.0231(19) -0.025(2) 0.003(2) Cu9 0.084(3) 0.139(4) 0.117(3) -0.011(3) -0.031(3) 0.006(3) Cu10 0.094(3) 0.140(4) 0.115(3) -0.034(3) -0.043(3) 0.007(3) Cu11 0.115(4) 0.096(3) 0.088(3) -0.042(2) -0.026(2) 0.015(3) Cu12 0.107(4) 0.125(4) 0.097(3) -0.020(3) -0.026(3) -0.019(3) Zn13 0.068(3) 0.105(3) 0.115(3) -0.018(2) -0.019(2) 0.010(2) Cu14 0.065(3) 0.099(3) 0.097(3) -0.018(2) -0.020(2) -0.025(2) Zn15 0.111(3) 0.076(3) 0.098(3) -0.021(2) -0.037(2) 0.019(2) Zn16 0.086(3) 0.076(3) 0.098(3) -0.011(2) -0.037(2) 0.013(2) S18A 0.095(7) 0.166(8) 0.091(5) -0.050(6) -0.034(5) 0.053(6) O19A 0.117(14) 0.173(14) 0.090(8) -0.045(8) -0.025(8) 0.067(11) O20A 0.122(13) 0.163(11) 0.103(12) -0.055(9) -0.042(10) 0.051(9) O21A 0.097(10) 0.195(16) 0.095(11) -0.046(11) -0.035(9) 0.054(10) O11A 0.058(9) 0.078(10) 0.077(9) -0.028(8) -0.008(7) -0.002(8) O22A 0.151(17) 0.116(12) 0.082(11) -0.033(9) -0.040(11) 0.046(11) N8A 0.049(10) 0.048(10) 0.059(9) -0.013(7) -0.005(7) -0.001(8) N9A 0.069(10) 0.066(11) 0.069(8) -0.025(7) -0.021(7) 0.015(8) N24A 0.080(12) 0.092(11) 0.071(8) -0.030(7) -0.016(7) -0.001(9) N25A 0.087(12) 0.093(11) 0.064(8) -0.025(7) -0.017(8) -0.016(9) N1A 0.067(10) 0.064(11) 0.081(9) -0.020(8) -0.017(8) 0.004(8) C2A 0.077(12) 0.084(13) 0.092(11) -0.023(10) -0.021(9) 0.015(10) C3A 0.094(13) 0.094(15) 0.094(11) -0.026(10) -0.031(9) 0.028(11) C4A 0.090(12) 0.083(14) 0.088(11) -0.019(9) -0.028(9) 0.015(10) C5A 0.089(12) 0.085(14) 0.088(10) -0.028(9) -0.032(9) 0.019(10) C6A 0.078(11) 0.077(13) 0.083(9) -0.024(8) -0.026(8) 0.019(10) C7A 0.067(10) 0.054(11) 0.065(9) -0.016(8) -0.016(8) 0.005(9) C10A 0.059(10) 0.065(11) 0.065(8) -0.017(7) -0.010(7) -0.003(8) C12A 0.058(9) 0.072(11) 0.063(8) -0.017(7) -0.009(7) -0.001(8) C13A 0.071(11) 0.094(13) 0.073(9) -0.030(8) -0.015(8) 0.013(9) C14A 0.076(10) 0.119(12) 0.079(8) -0.033(8) -0.020(7) 0.020(9) C15A 0.073(11) 0.078(13) 0.080(8) -0.027(8) -0.021(7) 0.007(10) C16A 0.069(11) 0.068(12) 0.072(7) -0.022(7) -0.018(7) 0.001(9) C17A 0.062(11) 0.058(11) 0.064(8) -0.015(7) -0.008(7) -0.006(9) C23A 0.086(14) 0.090(12) 0.075(8) -0.026(7) -0.022(7) 0.005(10) C26A 0.088(14) 0.089(12) 0.072(8) -0.027(7) -0.011(8) -0.009(10) C27A 0.067(13) 0.076(10) 0.066(8) -0.019(7) -0.006(8) -0.009(9) C28A 0.081(14) 0.089(11) 0.076(9) -0.024(8) -0.016(9) 0.000(10) C29A 0.080(15) 0.093(12) 0.074(9) -0.022(8) -0.015(9) 0.000(10) C30A 0.094(16) 0.101(12) 0.073(10) -0.027(8) -0.017(9) 0.007(11) C31A 0.085(15) 0.090(12) 0.071(9) -0.030(8) -0.015(9) 0.003(10) N32A 0.067(12) 0.077(10) 0.065(8) -0.019(7) -0.007(8) -0.008(8) S18B 0.189(10) 0.102(6) 0.197(10) -0.041(6) -0.026(8) 0.032(7) O19B 0.246(18) 0.142(16) 0.263(15) -0.038(12) -0.007(13) 0.025(13) O20B 0.32(2) 0.187(19) 0.276(16) -0.105(14) -0.087(15) 0.071(16) O21B 0.216(13) 0.186(19) 0.27(2) -0.055(16) -0.052(13) 0.047(11) O11B 0.093(11) 0.119(13) 0.115(13) -0.060(11) 0.000(9) 0.002(9) O22B 0.079(10) 0.080(8) 0.088(11) -0.036(8) -0.010(9) 0.002(7) N8B 0.085(10) 0.096(10) 0.088(12) -0.026(9) -0.023(8) 0.002(7) N9B 0.083(10) 0.088(9) 0.073(11) -0.027(8) -0.021(8) 0.005(7) N24B 0.080(8) 0.077(10) 0.096(13) -0.031(9) -0.014(7) 0.003(7) N25B 0.081(8) 0.074(11) 0.078(12) -0.032(9) -0.019(7) 0.003(7) N1B 0.071(10) 0.092(9) 0.085(12) -0.021(8) -0.017(8) 0.003(7) C2B 0.083(11) 0.100(10) 0.094(15) -0.024(9) -0.017(10) -0.001(8) C3B 0.084(11) 0.105(11) 0.093(15) -0.023(10) -0.015(10) 0.000(8) C4B 0.090(11) 0.109(11) 0.095(15) -0.027(10) -0.015(9) 0.004(8) C5B 0.087(10) 0.104(11) 0.110(16) -0.028(9) -0.018(9) 0.008(8) C6B 0.081(9) 0.094(9) 0.068(13) -0.022(8) -0.025(8) 0.008(7) C7B 0.085(10) 0.093(10) 0.081(14) -0.027(9) -0.023(9) 0.006(7) C10B 0.091(10) 0.100(9) 0.106(14) -0.043(8) -0.005(9) 0.000(7) C12B 0.079(6) 0.084(6) 0.059(8) -0.034(5) -0.019(5) 0.006(5) C13B 0.099(10) 0.091(7) 0.085(13) -0.038(7) -0.020(9) 0.014(6) C14B 0.111(10) 0.103(8) 0.128(14) -0.038(7) -0.011(8) 0.009(6) C15B 0.101(10) 0.081(8) 0.075(13) -0.036(7) -0.025(8) 0.003(6) C16B 0.079(6) 0.084(6) 0.059(8) -0.034(5) -0.019(5) 0.006(5) C17B 0.078(8) 0.081(9) 0.044(10) -0.033(7) -0.024(6) 0.005(6) C23B 0.081(7) 0.077(9) 0.061(13) -0.028(8) -0.020(7) 0.003(6) C26B 0.083(8) 0.084(11) 0.079(14) -0.027(10) -0.020(8) 0.000(7) C27B 0.080(8) 0.085(9) 0.077(14) -0.026(9) -0.018(8) -0.002(7) C28B 0.083(9) 0.091(10) 0.080(14) -0.026(9) -0.015(8) -0.006(7) C29B 0.090(10) 0.105(11) 0.116(17) -0.033(10) -0.009(9) 0.002(8) C30B 0.089(11) 0.105(11) 0.115(17) -0.035(10) -0.017(10) 0.002(8) C31B 0.089(10) 0.093(11) 0.104(16) -0.033(9) -0.021(10) 0.005(8) N32B 0.083(10) 0.084(9) 0.088(12) -0.027(8) -0.023(9) -0.001(7) S18C 0.186(9) 0.074(6) 0.147(8) -0.052(5) -0.007(7) 0.035(6) O19C 0.176(17) 0.076(9) 0.158(11) -0.058(8) -0.033(11) 0.031(10) O20C 0.220(13) 0.128(16) 0.235(17) -0.067(13) 0.028(11) 0.040(11) O21C 0.263(17) 0.103(14) 0.200(15) -0.077(12) -0.071(13) 0.053(12) O11C 0.068(11) 0.066(8) 0.083(9) -0.028(7) -0.030(8) 0.008(8) O22C 0.095(12) 0.069(9) 0.093(10) -0.042(8) -0.024(9) 0.013(8) N8C 0.073(14) 0.074(11) 0.084(8) -0.025(7) -0.021(8) 0.013(10) N9C 0.076(14) 0.074(9) 0.081(8) -0.020(6) -0.018(8) 0.006(8) N24C 0.082(13) 0.064(9) 0.080(8) -0.039(7) -0.018(8) 0.011(9) N25C 0.082(13) 0.071(10) 0.084(9) -0.032(7) -0.022(9) 0.008(9) N1C 0.094(15) 0.093(9) 0.102(10) -0.025(7) -0.026(9) 0.004(9) C2C 0.13(2) 0.120(11) 0.114(11) -0.042(9) -0.033(11) 0.014(10) C3C 0.12(2) 0.126(12) 0.115(11) -0.037(9) -0.036(11) 0.006(11) C4C 0.124(19) 0.123(12) 0.106(10) -0.032(8) -0.037(10) 0.004(11) C5C 0.122(19) 0.111(11) 0.101(9) -0.022(8) -0.036(10) 0.005(10) C6C 0.079(16) 0.093(10) 0.091(8) -0.024(7) -0.024(9) 0.003(9) C7C 0.089(17) 0.083(11) 0.089(8) -0.017(7) -0.026(9) 0.009(10) C10C 0.062(15) 0.065(9) 0.080(7) -0.024(6) -0.016(8) 0.004(8) C12C 0.042(12) 0.061(9) 0.076(7) -0.020(6) -0.007(7) -0.006(8) C13C 0.049(13) 0.058(9) 0.079(9) -0.017(7) 0.001(8) -0.007(8) C14C 0.093(13) 0.061(8) 0.087(9) -0.022(7) -0.014(8) 0.010(8) C15C 0.074(13) 0.058(8) 0.076(10) -0.028(7) -0.008(9) 0.001(8) C16C 0.057(12) 0.055(8) 0.075(8) -0.024(6) -0.010(8) -0.004(8) C17C 0.059(13) 0.060(9) 0.076(8) -0.027(7) -0.012(8) 0.000(9) C23C 0.073(13) 0.061(9) 0.078(8) -0.031(7) -0.016(8) 0.002(9) C26C 0.104(16) 0.094(11) 0.091(10) -0.039(8) -0.034(10) 0.014(10) C27C 0.103(16) 0.097(10) 0.094(10) -0.030(8) -0.030(10) 0.016(10) C28C 0.122(17) 0.120(12) 0.102(11) -0.036(9) -0.041(11) 0.019(11) C29C 0.130(18) 0.126(13) 0.108(12) -0.029(9) -0.040(12) 0.024(12) C30C 0.121(17) 0.120(13) 0.106(12) -0.025(10) -0.030(12) 0.019(12) C31C 0.108(16) 0.094(12) 0.102(12) -0.024(9) -0.021(11) 0.017(11) N32C 0.086(13) 0.087(10) 0.088(10) -0.023(8) -0.017(9) 0.004(9) S18D 0.105(7) 0.075(6) 0.149(7) -0.061(5) -0.020(5) 0.020(5) O19D 0.145(13) 0.108(13) 0.170(11) -0.069(9) 0.004(9) 0.010(11) O20D 0.188(16) 0.127(13) 0.188(12) -0.084(10) -0.062(11) 0.066(12) O21D 0.130(12) 0.098(12) 0.170(15) -0.069(11) -0.021(10) 0.005(9) O11D 0.076(10) 0.064(9) 0.072(10) -0.024(8) 0.006(8) -0.002(8) O22D 0.069(10) 0.069(9) 0.087(10) -0.031(8) -0.008(8) 0.005(8) N8D 0.075(8) 0.051(11) 0.080(11) -0.019(9) -0.017(7) 0.005(7) N9D 0.071(8) 0.050(9) 0.065(10) -0.013(8) -0.020(7) 0.008(7) N24D 0.073(9) 0.073(9) 0.082(10) -0.027(8) -0.007(8) 0.003(7) N25D 0.065(10) 0.070(9) 0.078(11) -0.025(8) -0.007(8) 0.005(8) N1D 0.092(10) 0.083(12) 0.094(11) -0.036(10) -0.027(8) 0.009(8) C2D 0.092(10) 0.085(14) 0.095(13) -0.032(11) -0.021(9) 0.014(9) C3D 0.092(11) 0.085(14) 0.097(13) -0.025(11) -0.023(9) 0.013(9) C4D 0.085(10) 0.081(14) 0.092(13) -0.019(11) -0.018(8) 0.008(9) C5D 0.086(9) 0.090(14) 0.100(13) -0.036(11) -0.019(8) -0.001(8) C6D 0.076(8) 0.052(12) 0.063(11) -0.001(9) -0.026(7) 0.012(7) C7D 0.078(8) 0.053(12) 0.074(12) -0.013(10) -0.024(7) 0.008(7) C10D 0.072(8) 0.055(10) 0.057(11) -0.014(8) -0.015(7) 0.008(6) C12D 0.068(7) 0.064(9) 0.059(11) -0.017(8) -0.019(7) 0.009(6) C13D 0.088(9) 0.074(9) 0.086(13) -0.030(9) -0.024(8) 0.015(7) C14D 0.089(9) 0.075(8) 0.108(13) -0.041(8) -0.010(8) 0.010(6) C15D 0.089(11) 0.074(8) 0.089(14) -0.035(8) -0.014(9) 0.012(7) C16D 0.071(9) 0.066(8) 0.085(13) -0.028(8) -0.006(8) 0.005(6) C17D 0.070(8) 0.063(9) 0.067(12) -0.021(8) -0.016(8) 0.009(7) C23D 0.070(10) 0.068(8) 0.082(12) -0.027(8) -0.009(8) 0.005(7) C26D 0.066(11) 0.072(9) 0.074(12) -0.021(8) -0.007(9) 0.007(7) C27D 0.058(10) 0.071(8) 0.070(11) -0.015(7) -0.020(8) 0.009(7) C28D 0.073(11) 0.086(10) 0.091(12) -0.022(9) -0.008(9) 0.001(8) C29D 0.078(13) 0.089(10) 0.100(13) -0.026(9) -0.005(10) -0.005(9) C30D 0.084(13) 0.093(11) 0.108(14) -0.030(10) -0.002(10) -0.007(9) C31D 0.080(13) 0.085(10) 0.101(13) -0.030(9) -0.007(10) 0.000(8) N32D 0.066(11) 0.083(9) 0.090(11) -0.030(8) -0.009(8) 0.003(8) S18E 0.092(7) 0.184(10) 0.200(9) -0.004(8) -0.044(7) 0.044(7) O19E 0.137(18) 0.29(2) 0.215(12) 0.002(11) -0.052(11) 0.059(16) O20E 0.098(11) 0.208(17) 0.221(17) -0.016(13) -0.038(11) 0.036(11) O21E 0.148(19) 0.218(15) 0.31(2) -0.058(14) -0.079(15) 0.064(13) O11E 0.082(10) 0.087(11) 0.100(11) -0.021(9) -0.024(8) -0.001(8) O22E 0.076(9) 0.088(11) 0.082(10) -0.018(8) -0.030(8) -0.005(8) N8E 0.083(12) 0.091(14) 0.107(8) -0.032(8) -0.024(7) 0.002(10) N9E 0.082(11) 0.091(13) 0.103(8) -0.026(8) -0.023(7) -0.002(10) N24E 0.097(11) 0.095(13) 0.092(8) -0.012(8) -0.036(7) -0.006(10) N25E 0.102(12) 0.090(14) 0.097(9) -0.012(9) -0.035(8) -0.008(10) N1E 0.092(10) 0.083(13) 0.101(10) -0.035(9) -0.021(7) -0.007(9) C2E 0.093(11) 0.096(16) 0.105(10) -0.043(10) -0.025(8) 0.000(10) C3E 0.100(12) 0.078(15) 0.104(10) -0.042(9) -0.019(8) -0.014(10) C4E 0.099(12) 0.089(15) 0.109(10) -0.047(9) -0.018(8) -0.010(10) C5E 0.098(11) 0.111(16) 0.109(9) -0.043(9) -0.018(8) -0.007(10) C6E 0.094(11) 0.095(16) 0.106(9) -0.035(8) -0.020(7) -0.001(10) C7E 0.090(12) 0.097(16) 0.107(8) -0.034(8) -0.021(8) 0.004(11) C10E 0.078(11) 0.077(14) 0.098(8) -0.017(8) -0.023(7) -0.006(10) C12E 0.075(11) 0.087(14) 0.098(8) -0.019(8) -0.024(7) 0.004(10) C13E 0.067(11) 0.084(13) 0.115(10) -0.009(9) -0.021(8) -0.002(10) C14E 0.082(10) 0.121(14) 0.118(10) -0.012(9) -0.029(8) 0.009(9) C15E 0.063(10) 0.082(13) 0.103(10) 0.007(9) -0.027(8) -0.010(9) C16E 0.072(10) 0.086(13) 0.090(8) -0.009(8) -0.031(7) -0.005(9) C17E 0.058(11) 0.072(13) 0.087(8) -0.008(8) -0.026(7) -0.004(9) C23E 0.072(10) 0.080(14) 0.090(8) -0.008(8) -0.029(7) -0.011(9) C26E 0.116(12) 0.118(17) 0.103(10) -0.023(10) -0.041(8) -0.006(11) C27E 0.119(12) 0.119(16) 0.114(10) -0.029(10) -0.037(8) -0.009(11) C28E 0.145(14) 0.158(19) 0.119(11) -0.042(10) -0.047(9) 0.011(13) C29E 0.163(15) 0.19(2) 0.143(12) -0.059(12) -0.049(10) 0.027(14) C30E 0.146(15) 0.155(19) 0.141(13) -0.045(12) -0.043(10) 0.004(13) C31E 0.135(13) 0.137(18) 0.136(13) -0.038(11) -0.040(10) 0.002(12) N32E 0.128(12) 0.138(16) 0.122(11) -0.036(10) -0.048(9) 0.002(11) S18F 0.092(6) 0.083(6) 0.166(8) -0.031(5) -0.028(6) 0.014(5) O19F 0.094(13) 0.108(12) 0.178(10) -0.021(8) -0.033(9) 0.015(10) O20F 0.104(14) 0.139(14) 0.199(12) -0.073(11) -0.035(11) 0.023(11) O21F 0.087(9) 0.095(12) 0.164(15) -0.027(11) -0.031(9) 0.009(8) O11F 0.089(10) 0.067(9) 0.093(11) -0.016(8) -0.029(9) 0.006(7) O22F 0.081(9) 0.081(9) 0.087(11) -0.028(8) -0.025(8) 0.013(7) N8F 0.091(11) 0.082(9) 0.085(13) -0.015(8) -0.031(10) 0.005(8) N9F 0.088(9) 0.081(9) 0.096(13) -0.010(8) -0.032(9) 0.002(7) N24F 0.080(9) 0.078(9) 0.092(12) -0.025(8) -0.021(8) 0.006(7) N25F 0.080(9) 0.088(10) 0.098(12) -0.036(9) -0.020(8) 0.004(8) N1F 0.085(10) 0.091(9) 0.078(13) -0.004(8) -0.026(9) -0.006(8) C2F 0.108(12) 0.094(10) 0.111(17) -0.003(9) -0.044(11) 0.000(8) C3F 0.104(12) 0.098(11) 0.099(16) -0.016(9) -0.030(11) -0.005(9) C4F 0.105(12) 0.106(11) 0.111(17) -0.021(9) -0.037(11) -0.003(8) C5F 0.100(11) 0.106(10) 0.130(17) -0.021(9) -0.041(10) -0.005(8) C6F 0.098(10) 0.093(9) 0.102(16) -0.010(8) -0.040(10) 0.000(7) C7F 0.098(11) 0.093(9) 0.097(15) -0.012(8) -0.039(10) 0.001(7) C10F 0.083(9) 0.073(8) 0.078(14) -0.015(7) -0.022(8) 0.005(6) C12F 0.076(9) 0.072(7) 0.072(13) -0.019(7) -0.018(8) 0.008(6) C13F 0.079(10) 0.076(8) 0.087(14) -0.021(7) -0.020(9) 0.008(6) C14F 0.079(8) 0.081(8) 0.105(13) -0.022(7) -0.018(7) 0.006(6) C15F 0.080(8) 0.071(9) 0.066(13) -0.020(8) -0.018(7) 0.008(6) C16F 0.078(7) 0.071(8) 0.063(13) -0.019(8) -0.019(7) 0.008(6) C17F 0.079(9) 0.071(9) 0.091(14) -0.016(8) -0.019(8) 0.007(6) C23F 0.078(8) 0.075(9) 0.070(13) -0.030(8) -0.018(7) 0.011(6) C26F 0.094(9) 0.092(11) 0.112(14) -0.029(9) -0.022(8) -0.003(8) C27F 0.094(9) 0.104(11) 0.101(13) -0.044(9) -0.021(8) -0.008(7) C28F 0.108(11) 0.107(11) 0.099(13) -0.047(9) -0.024(9) -0.014(8) C29F 0.109(11) 0.118(13) 0.114(14) -0.035(10) -0.025(9) -0.014(9) C30F 0.107(11) 0.119(13) 0.120(15) -0.038(10) -0.029(9) -0.016(9) C31F 0.096(10) 0.118(13) 0.119(14) -0.040(10) -0.031(9) -0.008(8) N32F 0.093(10) 0.112(11) 0.116(12) -0.043(9) -0.026(9) -0.009(8) S18G 0.154(9) 0.119(7) 0.145(8) -0.025(6) -0.008(7) 0.059(7) O19G 0.165(13) 0.148(16) 0.180(14) -0.040(12) 0.002(10) 0.057(11) O20G 0.183(16) 0.134(13) 0.214(18) -0.055(12) -0.016(13) 0.050(11) O21G 0.206(19) 0.152(16) 0.161(11) -0.027(10) -0.036(11) 0.083(14) O11G 0.079(10) 0.098(10) 0.081(10) -0.023(8) -0.020(8) 0.016(8) O22G 0.091(11) 0.084(10) 0.102(11) -0.024(8) -0.024(8) 0.002(8) N8G 0.080(13) 0.093(12) 0.090(9) -0.027(8) -0.034(8) 0.013(10) N9G 0.091(13) 0.084(11) 0.085(8) -0.018(8) -0.027(8) 0.008(10) N24G 0.078(11) 0.083(12) 0.095(8) -0.023(8) -0.022(7) -0.003(9) N25G 0.076(12) 0.067(11) 0.093(8) -0.017(7) -0.020(8) -0.015(9) N1G 0.119(14) 0.142(13) 0.108(11) -0.040(9) -0.047(9) 0.019(11) C2G 0.138(17) 0.157(16) 0.133(13) -0.056(11) -0.048(11) 0.026(13) C3G 0.139(17) 0.158(16) 0.127(13) -0.050(11) -0.040(11) 0.005(13) C4G 0.147(18) 0.158(16) 0.127(12) -0.054(11) -0.046(11) 0.008(13) C5G 0.142(17) 0.154(15) 0.109(10) -0.045(10) -0.049(10) 0.009(13) C6G 0.074(13) 0.106(12) 0.096(10) -0.027(8) -0.028(8) -0.020(10) C7G 0.096(14) 0.130(14) 0.099(10) -0.035(9) -0.043(9) 0.007(12) C10G 0.072(13) 0.075(12) 0.083(8) -0.017(8) -0.019(8) 0.005(9) C12G 0.065(13) 0.077(10) 0.087(8) -0.020(7) -0.016(8) 0.003(9) C13G 0.061(13) 0.079(10) 0.093(10) -0.014(8) -0.006(9) 0.003(9) C14G 0.102(14) 0.098(9) 0.100(9) -0.025(7) -0.012(8) 0.024(9) C15G 0.091(15) 0.091(11) 0.099(10) -0.025(8) -0.009(9) 0.010(10) C16G 0.086(14) 0.089(11) 0.094(8) -0.029(7) -0.019(8) 0.008(10) C17G 0.084(15) 0.088(11) 0.090(8) -0.028(8) -0.022(8) 0.013(10) C23G 0.086(13) 0.087(13) 0.095(8) -0.026(7) -0.021(8) 0.001(10) C26G 0.090(13) 0.090(14) 0.099(9) -0.028(8) -0.021(8) -0.007(11) C27G 0.081(12) 0.086(13) 0.095(9) -0.031(8) -0.016(8) -0.006(10) C28G 0.081(12) 0.090(14) 0.096(9) -0.032(9) -0.010(8) -0.018(10) C29G 0.098(13) 0.087(14) 0.100(10) -0.033(9) -0.019(9) -0.015(10) C30G 0.101(13) 0.093(14) 0.100(11) -0.032(9) -0.020(9) -0.015(11) C31G 0.090(12) 0.075(13) 0.097(10) -0.027(9) -0.022(9) -0.009(10) N32G 0.082(11) 0.084(12) 0.096(10) -0.029(8) -0.017(8) -0.005(9) S18H 0.097(7) 0.116(7) 0.149(7) -0.042(6) -0.008(5) 0.041(6) O19H 0.140(16) 0.177(16) 0.162(10) -0.050(9) 0.007(9) 0.060(13) O20H 0.129(13) 0.191(18) 0.208(15) -0.089(13) -0.038(11) 0.066(12) O21H 0.140(16) 0.135(10) 0.228(18) -0.066(10) -0.001(13) 0.041(9) O11H 0.070(9) 0.074(9) 0.101(12) -0.031(8) -0.010(8) 0.002(7) O22H 0.068(9) 0.082(10) 0.099(12) -0.037(9) -0.009(8) 0.013(7) N8H 0.076(9) 0.079(9) 0.052(10) -0.011(8) -0.029(8) 0.003(7) N9H 0.082(9) 0.076(8) 0.104(13) -0.033(8) -0.008(8) 0.003(7) N24H 0.066(9) 0.077(8) 0.081(12) -0.031(7) -0.007(8) 0.009(7) N25H 0.070(11) 0.076(8) 0.079(12) -0.032(7) -0.015(9) 0.011(7) N1H 0.071(9) 0.075(9) 0.080(12) -0.025(8) -0.023(8) -0.001(7) C2H 0.072(9) 0.087(10) 0.071(13) -0.033(9) -0.020(9) -0.002(7) C3H 0.088(10) 0.090(10) 0.087(15) -0.029(10) -0.022(9) -0.008(8) C4H 0.091(10) 0.086(10) 0.070(13) -0.028(9) -0.022(9) -0.008(8) C5H 0.092(10) 0.082(9) 0.078(14) -0.020(8) -0.022(9) -0.001(7) C6H 0.077(8) 0.079(9) 0.068(13) -0.019(8) -0.020(7) 0.002(7) C7H 0.079(9) 0.081(9) 0.080(14) -0.019(8) -0.019(8) 0.004(7) C10H 0.071(8) 0.073(8) 0.059(12) -0.027(7) -0.016(7) 0.006(6) C12H 0.075(7) 0.073(8) 0.077(13) -0.031(7) -0.012(7) 0.008(6) C13H 0.082(8) 0.080(10) 0.087(14) -0.034(8) -0.016(8) 0.017(7) C14H 0.085(8) 0.086(8) 0.102(13) -0.031(8) -0.012(7) 0.017(6) C15H 0.070(9) 0.088(8) 0.074(13) -0.029(8) -0.010(8) 0.017(6) C16H 0.063(9) 0.077(7) 0.085(14) -0.027(7) -0.007(8) 0.008(6) C17H 0.058(9) 0.072(8) 0.053(11) -0.030(7) -0.010(8) 0.010(6) C23H 0.069(9) 0.080(7) 0.088(15) -0.032(7) -0.012(8) 0.009(6) C26H 0.078(11) 0.089(8) 0.083(14) -0.026(7) -0.022(9) -0.003(7) C27H 0.085(10) 0.087(8) 0.071(13) -0.024(7) -0.024(9) -0.001(7) C28H 0.097(11) 0.094(9) 0.115(16) -0.031(9) -0.017(9) -0.009(8) C29H 0.119(12) 0.095(10) 0.133(18) -0.029(9) -0.014(11) -0.006(8) C30H 0.119(12) 0.101(11) 0.137(18) -0.034(10) -0.018(11) -0.003(8) C31H 0.106(11) 0.091(10) 0.104(16) -0.027(10) -0.030(10) 0.008(8) N32H 0.085(10) 0.089(10) 0.085(12) -0.023(9) -0.026(8) 0.000(7) S18I 0.179(11) 0.140(8) 0.244(11) -0.044(8) -0.051(9) -0.008(7) O19I 0.23(2) 0.178(19) 0.275(17) -0.070(14) -0.078(15) 0.003(15) O20I 0.233(18) 0.21(2) 0.279(15) -0.070(13) -0.016(13) -0.028(15) O21I 0.209(16) 0.178(16) 0.30(2) -0.058(14) -0.064(14) 0.011(12) O11I 0.111(14) 0.107(10) 0.113(12) -0.032(8) -0.034(11) 0.020(8) O22I 0.128(18) 0.122(13) 0.155(13) -0.055(11) -0.060(13) 0.033(12) N8I 0.095(13) 0.099(12) 0.120(12) -0.023(9) -0.033(11) 0.013(10) N9I 0.105(13) 0.105(11) 0.126(12) -0.033(9) -0.037(11) 0.019(9) N24I 0.118(16) 0.116(10) 0.120(12) -0.032(8) -0.043(11) 0.006(9) N25I 0.112(15) 0.108(11) 0.126(12) -0.031(8) -0.046(11) -0.003(10) N1I 0.073(13) 0.120(10) 0.093(12) -0.014(8) -0.014(10) 0.013(9) C2I 0.118(17) 0.138(12) 0.131(16) -0.022(10) -0.049(13) 0.011(10) C3I 0.107(16) 0.148(13) 0.121(15) -0.021(10) -0.040(13) 0.014(10) C4I 0.119(17) 0.146(13) 0.132(16) -0.023(10) -0.046(14) 0.019(10) C5I 0.117(16) 0.137(12) 0.131(15) -0.020(9) -0.047(13) 0.024(10) C6I 0.086(14) 0.124(11) 0.109(13) -0.019(9) -0.021(12) 0.017(9) C7I 0.093(15) 0.115(12) 0.114(14) -0.018(9) -0.029(12) 0.019(9) C10I 0.097(14) 0.108(10) 0.113(13) -0.035(8) -0.026(12) 0.022(8) C12I 0.088(13) 0.113(10) 0.105(12) -0.038(8) -0.016(11) 0.022(8) C13I 0.119(15) 0.118(11) 0.135(14) -0.033(9) -0.026(12) 0.013(9) C14I 0.134(14) 0.137(9) 0.155(13) -0.041(8) -0.040(11) 0.010(8) C15I 0.114(16) 0.124(10) 0.138(13) -0.049(8) -0.024(12) 0.012(9) C16I 0.106(15) 0.120(10) 0.124(12) -0.041(8) -0.032(11) 0.014(8) C17I 0.101(14) 0.113(11) 0.113(12) -0.035(9) -0.025(11) 0.014(9) C23I 0.120(18) 0.120(10) 0.131(12) -0.039(8) -0.040(12) 0.011(9) C26I 0.089(16) 0.100(11) 0.108(12) -0.031(8) -0.026(11) 0.001(9) C27I 0.061(14) 0.100(9) 0.094(11) -0.030(7) -0.006(10) 0.005(8) C28I 0.095(16) 0.113(11) 0.110(12) -0.037(8) -0.027(12) 0.006(9) C29I 0.093(16) 0.118(11) 0.100(12) -0.036(9) -0.017(12) 0.014(10) C30I 0.085(15) 0.112(11) 0.091(12) -0.030(9) -0.013(11) 0.013(10) C31I 0.092(16) 0.102(10) 0.100(13) -0.023(8) -0.021(12) 0.006(9) N32I 0.076(13) 0.095(9) 0.093(11) -0.025(8) -0.019(10) 0.002(8) S18J 0.237(11) 0.195(10) 0.187(9) -0.109(8) -0.070(8) -0.035(9) O19J 0.294(18) 0.25(2) 0.210(14) -0.123(13) -0.053(12) -0.045(15) O20J 0.30(2) 0.204(12) 0.219(17) -0.111(11) -0.074(16) -0.023(12) O21J 0.276(15) 0.30(2) 0.32(2) -0.152(18) -0.124(13) -0.013(13) O11J 0.154(15) 0.112(13) 0.187(16) -0.053(12) -0.020(13) -0.043(12) O22J 0.112(12) 0.099(11) 0.107(11) -0.038(9) -0.032(9) 0.010(9) N8J 0.099(10) 0.078(13) 0.131(11) -0.026(10) -0.039(8) -0.012(9) N9J 0.102(11) 0.080(11) 0.122(11) -0.021(9) -0.043(9) -0.007(9) N24J 0.116(9) 0.089(13) 0.103(12) -0.027(10) -0.027(8) 0.014(8) N25J 0.115(9) 0.077(13) 0.099(13) -0.020(10) -0.028(8) 0.019(8) N1J 0.103(11) 0.096(12) 0.125(11) -0.020(9) -0.053(9) -0.001(9) C2J 0.118(13) 0.127(16) 0.139(14) -0.033(12) -0.037(10) -0.006(11) C3J 0.113(13) 0.126(16) 0.146(14) -0.028(12) -0.040(10) -0.002(11) C4J 0.106(12) 0.115(15) 0.132(13) -0.017(11) -0.043(10) 0.004(11) C5J 0.102(11) 0.107(15) 0.141(13) -0.018(11) -0.044(9) -0.002(10) C6J 0.095(11) 0.093(14) 0.121(11) -0.015(10) -0.048(8) 0.002(9) C7J 0.089(10) 0.055(13) 0.112(11) -0.004(10) -0.051(8) -0.006(9) C10J 0.108(11) 0.081(12) 0.114(11) -0.018(10) -0.053(8) -0.001(9) C12J 0.113(9) 0.096(14) 0.122(11) -0.032(11) -0.052(8) -0.004(8) C13J 0.136(12) 0.102(15) 0.122(12) -0.038(11) -0.060(9) -0.008(10) C14J 0.148(11) 0.141(15) 0.143(12) -0.057(11) -0.049(8) -0.013(9) C15J 0.140(11) 0.101(15) 0.111(13) -0.036(11) -0.052(9) 0.004(9) C16J 0.113(9) 0.081(13) 0.094(11) -0.018(10) -0.045(7) 0.010(8) C17J 0.108(9) 0.093(14) 0.102(12) -0.032(11) -0.047(8) -0.001(8) C23J 0.108(9) 0.090(14) 0.100(13) -0.031(11) -0.037(7) 0.009(8) C26J 0.116(9) 0.085(14) 0.087(13) -0.017(11) -0.026(8) 0.019(8) C27J 0.112(9) 0.088(14) 0.085(13) -0.024(11) -0.018(8) 0.021(8) C28J 0.115(10) 0.094(15) 0.098(13) -0.027(12) -0.010(8) 0.021(9) C29J 0.117(11) 0.124(16) 0.109(15) -0.044(13) 0.000(9) 0.008(10) C30J 0.108(12) 0.132(17) 0.124(15) -0.055(13) -0.002(9) 0.006(10) C31J 0.107(11) 0.100(15) 0.088(13) -0.029(12) -0.012(9) 0.011(9) N32J 0.101(11) 0.097(13) 0.088(11) -0.032(10) -0.011(8) 0.019(9) S18K 0.132(7) 0.076(5) 0.119(6) -0.028(5) -0.034(6) -0.016(6) O19K 0.177(16) 0.078(9) 0.149(12) -0.027(8) -0.061(11) -0.022(9) O20K 0.135(12) 0.090(12) 0.126(9) -0.037(8) -0.034(8) -0.006(10) O21K 0.136(10) 0.109(13) 0.143(14) -0.067(11) -0.035(9) -0.011(8) O11K 0.115(14) 0.076(9) 0.092(10) -0.030(8) -0.037(10) 0.004(9) O22K 0.088(13) 0.085(9) 0.097(11) -0.025(8) -0.027(9) -0.009(9) N8K 0.064(12) 0.078(9) 0.071(9) -0.026(7) 0.003(8) 0.000(8) N9K 0.086(14) 0.079(9) 0.080(9) -0.030(7) -0.014(9) 0.004(8) N24K 0.117(15) 0.094(10) 0.113(11) -0.025(7) -0.044(11) -0.003(9) N25K 0.105(15) 0.098(12) 0.105(10) -0.022(8) -0.037(10) -0.006(10) N1K 0.094(15) 0.086(9) 0.092(10) -0.035(7) -0.013(9) 0.001(9) C2K 0.112(18) 0.087(10) 0.121(12) -0.035(8) -0.024(12) 0.003(10) C3K 0.089(17) 0.094(11) 0.114(12) -0.031(8) -0.012(11) 0.002(10) C4K 0.102(18) 0.090(10) 0.108(11) -0.024(8) -0.017(11) 0.006(10) C5K 0.089(16) 0.087(10) 0.085(10) -0.025(7) -0.011(10) 0.004(9) C6K 0.074(15) 0.079(8) 0.079(9) -0.025(7) -0.005(10) 0.001(8) C7K 0.093(16) 0.081(8) 0.081(10) -0.027(7) -0.011(10) 0.000(8) C10K 0.078(15) 0.074(8) 0.075(9) -0.024(6) -0.010(9) -0.005(8) C12K 0.073(14) 0.073(7) 0.083(10) -0.022(6) -0.014(10) -0.007(7) C13K 0.071(14) 0.072(8) 0.083(11) -0.021(7) -0.008(10) -0.011(8) C14K 0.101(14) 0.072(7) 0.097(10) -0.022(7) -0.027(9) -0.011(7) C15K 0.087(15) 0.066(9) 0.091(10) -0.019(7) -0.018(10) -0.012(8) C16K 0.078(14) 0.070(8) 0.088(9) -0.021(7) -0.019(10) -0.009(8) C17K 0.069(14) 0.068(9) 0.081(10) -0.022(7) -0.010(10) -0.010(8) C23K 0.085(15) 0.086(9) 0.093(10) -0.024(7) -0.025(10) -0.010(9) C26K 0.115(18) 0.107(12) 0.117(11) -0.021(9) -0.040(12) 0.001(10) C27K 0.100(17) 0.125(11) 0.111(11) -0.026(8) -0.031(11) -0.002(10) C28K 0.16(2) 0.140(12) 0.143(13) -0.030(9) -0.063(13) 0.011(11) C29K 0.14(2) 0.152(13) 0.135(13) -0.034(10) -0.052(13) 0.010(11) C30K 0.126(19) 0.152(13) 0.129(14) -0.035(10) -0.044(13) 0.007(11) C31K 0.103(18) 0.140(12) 0.119(13) -0.035(9) -0.031(12) -0.002(10) N32K 0.102(15) 0.126(11) 0.118(12) -0.030(8) -0.033(11) 0.000(10) S18L 0.125(8) 0.109(7) 0.172(8) -0.045(6) -0.024(6) -0.028(6) O19L 0.160(16) 0.125(12) 0.175(12) -0.038(9) -0.019(10) -0.033(11) O20L 0.146(15) 0.126(14) 0.168(12) -0.051(10) -0.036(11) -0.023(11) O21L 0.142(11) 0.128(14) 0.196(16) -0.056(12) -0.020(10) -0.014(9) O11L 0.098(12) 0.102(10) 0.111(12) -0.031(9) -0.021(10) -0.012(8) O22L 0.072(11) 0.095(9) 0.110(11) -0.018(8) -0.041(9) 0.005(8) N8L 0.104(9) 0.121(13) 0.105(14) -0.028(11) -0.031(8) -0.005(8) N9L 0.099(9) 0.105(11) 0.102(13) -0.027(10) -0.028(8) -0.002(7) N24L 0.096(10) 0.106(11) 0.105(11) -0.008(9) -0.041(8) -0.007(8) N25L 0.097(11) 0.123(14) 0.109(11) -0.016(10) -0.041(8) 0.002(9) N1L 0.118(11) 0.127(11) 0.081(13) -0.031(9) -0.029(9) -0.007(8) C2L 0.135(13) 0.148(12) 0.16(2) -0.055(11) -0.024(11) -0.019(9) C3L 0.136(13) 0.161(14) 0.15(2) -0.057(12) -0.021(11) -0.014(9) C4L 0.134(12) 0.165(13) 0.127(18) -0.054(12) -0.021(10) -0.012(9) C5L 0.125(11) 0.162(13) 0.135(18) -0.059(11) -0.022(10) -0.004(9) C6L 0.118(10) 0.134(11) 0.109(17) -0.043(10) -0.019(9) -0.011(8) C7L 0.107(10) 0.121(12) 0.114(17) -0.034(11) -0.029(9) -0.002(8) C10L 0.097(9) 0.094(10) 0.096(15) -0.023(9) -0.031(8) -0.007(7) C12L 0.092(8) 0.086(10) 0.083(12) -0.013(9) -0.037(8) -0.003(7) C13L 0.097(11) 0.095(10) 0.103(14) -0.026(10) -0.030(9) -0.007(8) C14L 0.097(10) 0.092(9) 0.112(12) -0.017(9) -0.038(8) -0.006(7) C15L 0.097(11) 0.093(10) 0.107(13) -0.017(10) -0.042(9) -0.002(8) C16L 0.083(9) 0.083(10) 0.087(11) -0.005(9) -0.047(8) 0.004(7) C17L 0.090(9) 0.094(11) 0.087(12) -0.018(10) -0.038(8) -0.004(8) C23L 0.086(10) 0.092(10) 0.094(11) -0.010(9) -0.046(8) 0.004(8) C26L 0.097(11) 0.119(13) 0.111(12) -0.005(10) -0.043(9) 0.002(9) C27L 0.111(12) 0.137(12) 0.115(12) -0.013(10) -0.048(10) 0.019(9) C28L 0.141(14) 0.161(14) 0.149(15) -0.029(11) -0.025(11) 0.009(11) C29L 0.148(16) 0.164(15) 0.144(15) -0.029(12) -0.034(12) 0.020(11) C30L 0.157(16) 0.168(15) 0.159(17) -0.034(12) -0.031(12) 0.017(11) C31L 0.158(16) 0.161(14) 0.158(17) -0.040(12) -0.031(12) 0.014(11) N32L 0.129(14) 0.144(12) 0.138(13) -0.023(10) -0.041(11) 0.014(10) S18M 0.065(5) 0.095(6) 0.086(5) -0.020(4) -0.018(4) -0.019(4) O19M 0.078(12) 0.083(9) 0.097(8) -0.020(6) -0.024(8) -0.019(8) O20M 0.080(12) 0.141(13) 0.107(9) -0.051(9) -0.012(8) -0.037(10) O21M 0.068(9) 0.095(9) 0.088(11) -0.004(8) -0.002(8) -0.021(7) O11M 0.069(10) 0.098(11) 0.110(12) -0.021(9) -0.029(9) -0.011(9) O22M 0.068(9) 0.078(10) 0.108(12) -0.009(9) -0.023(8) -0.012(7) N8M 0.078(12) 0.102(11) 0.105(11) -0.017(9) -0.022(10) 0.000(9) N9M 0.073(11) 0.096(9) 0.101(11) -0.019(8) -0.017(9) -0.002(8) N24M 0.067(10) 0.073(8) 0.080(11) -0.023(7) -0.019(8) -0.006(7) N25M 0.069(11) 0.078(8) 0.089(12) -0.020(7) -0.028(9) -0.007(7) N1M 0.103(11) 0.110(12) 0.126(12) -0.035(10) -0.024(9) 0.018(9) C2M 0.112(13) 0.120(14) 0.133(14) -0.031(11) -0.033(10) 0.014(11) C3M 0.121(14) 0.126(15) 0.137(14) -0.028(11) -0.032(11) 0.014(11) C4M 0.117(13) 0.111(14) 0.122(13) -0.036(10) -0.024(10) 0.024(11) C5M 0.115(13) 0.107(13) 0.121(12) -0.030(10) -0.023(10) 0.019(10) C6M 0.105(12) 0.103(12) 0.109(11) -0.035(9) -0.023(9) 0.022(9) C7M 0.096(13) 0.098(12) 0.103(12) -0.025(9) -0.016(10) 0.008(10) C10M 0.069(10) 0.093(10) 0.091(11) -0.026(8) -0.021(9) -0.002(7) C12M 0.066(9) 0.084(9) 0.089(12) -0.024(8) -0.020(9) -0.006(7) C13M 0.062(9) 0.075(10) 0.079(12) -0.022(8) -0.015(8) -0.007(7) C14M 0.062(8) 0.075(8) 0.075(11) -0.022(7) -0.013(7) -0.008(6) C15M 0.056(10) 0.074(9) 0.075(12) -0.023(8) -0.008(9) -0.005(7) C16M 0.062(10) 0.072(8) 0.084(12) -0.020(7) -0.016(9) -0.006(7) C17M 0.063(11) 0.083(9) 0.085(12) -0.023(7) -0.015(9) -0.002(7) C23M 0.063(9) 0.074(8) 0.071(12) -0.022(7) -0.013(8) -0.007(6) C26M 0.065(11) 0.080(8) 0.075(12) -0.025(7) -0.023(9) -0.003(7) C27M 0.075(10) 0.082(8) 0.071(12) -0.023(7) -0.025(9) -0.002(7) C28M 0.080(11) 0.086(9) 0.093(14) -0.018(8) -0.034(10) -0.002(8) C29M 0.101(12) 0.090(10) 0.107(15) -0.016(9) -0.042(11) -0.009(8) C30M 0.109(12) 0.105(11) 0.136(17) -0.012(10) -0.053(11) -0.017(9) C31M 0.098(12) 0.101(11) 0.127(17) -0.011(9) -0.045(11) -0.020(8) N32M 0.082(10) 0.095(10) 0.099(13) -0.013(9) -0.037(9) -0.013(7) S18N 0.090(6) 0.152(8) 0.121(7) -0.029(6) -0.044(5) -0.032(6) O19N 0.114(14) 0.182(15) 0.130(9) -0.018(9) -0.057(9) -0.038(12) O20N 0.117(14) 0.152(10) 0.143(14) -0.032(9) -0.044(11) -0.037(9) O21N 0.106(10) 0.213(17) 0.143(12) -0.061(12) -0.048(8) -0.027(10) O11N 0.066(9) 0.104(12) 0.087(10) -0.032(9) -0.019(7) -0.005(8) O22N 0.068(9) 0.092(12) 0.093(10) -0.026(9) -0.026(8) -0.005(8) N8N 0.083(12) 0.111(15) 0.099(9) -0.032(10) -0.014(8) -0.021(10) N9N 0.072(9) 0.092(13) 0.089(9) -0.017(9) -0.018(7) -0.011(9) N24N 0.083(9) 0.088(13) 0.093(9) -0.020(9) -0.029(7) 0.002(9) N25N 0.088(10) 0.079(13) 0.102(10) -0.023(9) -0.020(8) 0.000(9) N1N 0.102(10) 0.096(14) 0.106(11) -0.030(10) -0.025(8) -0.018(9) C2N 0.114(12) 0.119(18) 0.116(13) -0.044(12) -0.030(9) -0.018(10) C3N 0.119(12) 0.139(19) 0.124(13) -0.058(13) -0.026(9) -0.017(11) C4N 0.123(12) 0.155(19) 0.130(13) -0.063(13) -0.026(9) -0.019(11) C5N 0.117(12) 0.17(2) 0.133(13) -0.071(13) -0.022(9) -0.019(10) C6N 0.106(11) 0.117(17) 0.108(11) -0.038(11) -0.023(8) -0.019(9) C7N 0.089(12) 0.121(17) 0.104(11) -0.038(11) -0.015(8) -0.018(10) C10N 0.071(9) 0.089(15) 0.086(9) -0.017(9) -0.022(7) -0.009(8) C12N 0.069(9) 0.096(15) 0.090(9) -0.022(10) -0.023(6) -0.010(8) C13N 0.070(9) 0.094(15) 0.098(10) -0.018(10) -0.030(7) -0.010(9) C14N 0.082(8) 0.107(14) 0.102(10) -0.024(10) -0.033(7) -0.011(8) C15N 0.082(8) 0.102(16) 0.103(11) -0.026(11) -0.033(7) -0.012(8) C16N 0.075(7) 0.069(14) 0.083(9) -0.008(9) -0.030(6) -0.003(7) C17N 0.068(9) 0.080(14) 0.085(9) -0.014(10) -0.026(7) -0.008(8) C23N 0.074(8) 0.074(15) 0.088(9) -0.014(9) -0.028(7) -0.003(8) C26N 0.095(10) 0.095(17) 0.106(11) -0.030(11) -0.020(7) 0.002(9) C27N 0.095(9) 0.070(15) 0.099(10) -0.020(10) -0.019(7) 0.004(8) C28N 0.102(11) 0.078(16) 0.101(10) -0.026(10) -0.022(8) 0.007(10) C29N 0.104(11) 0.105(17) 0.106(11) -0.034(11) -0.017(8) 0.007(10) C30N 0.096(11) 0.087(16) 0.102(12) -0.023(11) -0.014(8) 0.007(10) C31N 0.092(10) 0.064(15) 0.102(12) -0.017(11) -0.015(8) 0.002(9) N32N 0.093(9) 0.063(13) 0.090(10) -0.017(9) -0.015(8) 0.001(9) S18O 0.098(6) 0.098(6) 0.107(6) -0.044(5) -0.033(5) -0.011(5) O19O 0.126(14) 0.100(11) 0.112(8) -0.040(7) -0.048(8) -0.035(10) O20O 0.107(9) 0.135(14) 0.142(12) -0.067(11) -0.030(8) -0.022(8) O21O 0.148(13) 0.105(9) 0.121(13) -0.056(9) -0.047(10) 0.003(9) O11O 0.071(10) 0.068(9) 0.081(10) -0.024(8) -0.025(8) -0.004(8) O22O 0.079(11) 0.073(10) 0.095(10) -0.020(8) -0.026(9) 0.000(8) N8O 0.057(12) 0.075(7) 0.070(10) -0.020(7) -0.009(9) 0.000(7) N9O 0.054(11) 0.072(8) 0.058(9) -0.017(6) -0.006(8) 0.001(7) N24O 0.081(13) 0.074(8) 0.098(11) -0.013(7) -0.030(10) -0.003(8) N25O 0.082(13) 0.084(9) 0.093(11) -0.012(8) -0.029(10) -0.002(9) N1O 0.097(14) 0.088(10) 0.105(12) -0.021(8) -0.029(10) 0.005(9) C2O 0.115(17) 0.101(11) 0.134(15) -0.034(9) -0.029(13) 0.000(9) C3O 0.137(18) 0.105(11) 0.154(16) -0.021(9) -0.046(14) -0.003(10) C4O 0.131(18) 0.106(11) 0.146(15) -0.020(9) -0.040(14) 0.000(10) C5O 0.120(17) 0.103(10) 0.126(14) -0.013(8) -0.042(13) 0.000(9) C6O 0.087(15) 0.091(8) 0.097(12) -0.021(7) -0.017(11) 0.005(8) C7O 0.089(15) 0.089(8) 0.080(12) -0.015(7) -0.025(11) 0.005(8) C10O 0.055(12) 0.064(7) 0.061(10) -0.023(6) -0.011(9) 0.001(6) C12O 0.051(12) 0.064(7) 0.065(10) -0.022(6) -0.014(9) -0.001(6) C13O 0.065(14) 0.070(8) 0.069(10) -0.023(7) -0.020(10) -0.005(7) C14O 0.062(12) 0.069(8) 0.075(9) -0.023(6) -0.013(8) -0.006(7) C15O 0.070(13) 0.070(9) 0.078(10) -0.021(7) -0.015(10) -0.003(8) C16O 0.062(13) 0.066(8) 0.075(9) -0.018(6) -0.013(9) -0.001(7) C17O 0.046(12) 0.065(7) 0.062(9) -0.020(6) -0.008(9) -0.001(7) C23O 0.071(13) 0.072(8) 0.078(10) -0.017(7) -0.017(10) 0.000(7) C26O 0.094(14) 0.081(10) 0.096(12) -0.014(8) -0.032(11) -0.003(9) C27O 0.063(12) 0.073(9) 0.070(10) -0.022(7) -0.006(9) 0.006(8) C28O 0.076(13) 0.073(9) 0.092(12) -0.016(8) -0.020(11) 0.003(8) C29O 0.100(15) 0.088(11) 0.117(14) -0.018(9) -0.043(12) 0.009(9) C30O 0.086(14) 0.083(10) 0.103(13) -0.020(9) -0.031(11) 0.014(9) C31O 0.076(13) 0.080(10) 0.090(13) -0.031(8) -0.021(10) 0.016(9) N32O 0.068(11) 0.069(9) 0.082(10) -0.023(8) -0.013(9) 0.008(8) S18P 0.135(8) 0.147(8) 0.169(8) -0.037(7) -0.063(7) -0.027(7) O19P 0.164(17) 0.152(16) 0.170(10) -0.038(10) -0.071(10) -0.023(13) O20P 0.167(16) 0.142(11) 0.202(17) -0.035(10) -0.090(13) -0.022(10) O21P 0.136(11) 0.166(16) 0.185(14) -0.053(12) -0.050(9) -0.032(10) O11P 0.094(10) 0.092(11) 0.098(11) -0.025(9) -0.027(8) 0.007(9) O22P 0.072(10) 0.101(12) 0.102(11) -0.025(9) -0.025(8) 0.006(9) N8P 0.101(10) 0.068(12) 0.092(10) -0.003(9) -0.030(8) 0.020(9) N9P 0.105(10) 0.097(13) 0.103(10) -0.027(10) -0.029(8) 0.010(9) N24P 0.073(10) 0.114(13) 0.106(11) -0.024(10) -0.020(8) -0.002(9) N25P 0.097(12) 0.129(14) 0.119(12) -0.036(11) -0.022(9) -0.005(10) N1P 0.103(10) 0.081(12) 0.074(10) -0.009(9) -0.034(8) 0.012(8) C2P 0.104(11) 0.088(14) 0.088(13) -0.010(11) -0.031(8) 0.008(9) C3P 0.109(11) 0.105(15) 0.098(13) -0.023(11) -0.026(9) 0.007(10) C4P 0.113(11) 0.112(16) 0.108(13) -0.033(12) -0.030(9) 0.010(10) C5P 0.106(11) 0.093(14) 0.097(12) -0.027(11) -0.032(8) 0.014(9) C6P 0.102(9) 0.089(14) 0.095(12) -0.022(11) -0.033(7) 0.014(8) C7P 0.102(9) 0.072(14) 0.101(12) -0.012(10) -0.032(8) 0.014(9) C10P 0.090(9) 0.069(13) 0.092(10) -0.011(9) -0.038(7) 0.017(8) C12P 0.094(9) 0.096(14) 0.100(11) -0.021(10) -0.035(7) 0.010(8) C13P 0.105(10) 0.102(14) 0.121(12) -0.027(11) -0.044(8) 0.005(9) C14P 0.100(10) 0.114(12) 0.120(11) -0.027(9) -0.045(8) 0.000(8) C15P 0.103(12) 0.119(14) 0.128(13) -0.031(11) -0.038(9) -0.004(10) C16P 0.083(10) 0.086(12) 0.089(10) -0.006(9) -0.037(8) 0.012(8) C17P 0.089(10) 0.087(13) 0.097(11) -0.016(10) -0.031(8) 0.007(9) C23P 0.077(10) 0.098(14) 0.095(11) -0.013(10) -0.028(8) 0.003(8) C26P 0.106(13) 0.150(16) 0.132(14) -0.051(13) -0.015(10) -0.004(11) C27P 0.125(12) 0.162(16) 0.148(15) -0.064(14) -0.016(10) -0.008(10) C28P 0.140(13) 0.180(18) 0.163(16) -0.074(14) -0.007(10) -0.002(11) C29P 0.164(15) 0.187(18) 0.175(18) -0.081(15) -0.014(11) -0.005(11) C30P 0.164(15) 0.180(18) 0.169(18) -0.076(15) -0.016(11) 0.000(12) C31P 0.140(14) 0.145(16) 0.139(16) -0.050(13) -0.036(11) 0.002(11) N32P 0.113(11) 0.110(13) 0.103(12) -0.017(10) -0.035(9) 0.011(9) Zn1Z 0.069(5) 0.062(4) 0.069(4) -0.020(4) -0.018(4) 0.020(4) O2Z 0.052(13) 0.041(11) 0.052(13) -0.011(10) -0.008(10) 0.006(9) O3Z 0.060(14) 0.060(15) 0.059(10) -0.025(9) -0.011(9) 0.025(11) O4Z 0.079(12) 0.058(10) 0.070(12) -0.019(8) -0.019(9) 0.020(8) O5Z 0.077(15) 0.061(15) 0.064(10) -0.016(9) -0.019(9) 0.005(11) O6Z 0.076(10) 0.066(11) 0.073(12) -0.031(9) -0.008(8) 0.011(8) O1Z 0.065(9) 0.066(10) 0.069(10) -0.017(8) -0.016(7) 0.018(7) N1Z 0.064(11) 0.063(11) 0.067(11) -0.011(9) -0.014(9) 0.023(9) C1Z 0.065(10) 0.065(11) 0.067(10) -0.013(8) -0.015(8) 0.021(8) C2Z 0.061(18) 0.070(17) 0.064(14) -0.014(12) -0.002(12) 0.014(14) C3Z 0.058(16) 0.052(18) 0.063(12) -0.004(11) -0.014(11) 0.040(14) C1S 0.082(11) 0.085(10) 0.073(10) -0.022(8) -0.032(9) 0.007(8) C2S 0.080(15) 0.082(11) 0.074(13) -0.023(9) -0.034(12) 0.006(10) C3S 0.081(13) 0.083(12) 0.067(13) -0.027(10) -0.032(11) 0.008(10) N1S 0.081(11) 0.083(10) 0.071(10) -0.024(8) -0.034(8) 0.006(8) O1S 0.085(12) 0.094(13) 0.086(13) -0.015(11) -0.034(10) 0.003(10) C4S 0.082(11) 0.084(10) 0.072(10) -0.023(8) -0.034(9) 0.007(8) C5S 0.084(14) 0.084(11) 0.076(13) -0.023(9) -0.032(12) 0.006(10) C6S 0.082(13) 0.084(13) 0.074(12) -0.024(10) -0.034(11) 0.006(10) N2S 0.083(11) 0.084(10) 0.073(10) -0.023(8) -0.034(9) 0.007(8) O2S 0.086(13) 0.089(13) 0.078(13) -0.025(10) -0.032(11) 0.007(11) C1T 0.068(6) 0.073(5) 0.079(6) -0.027(5) -0.013(5) 0.007(5) C2T 0.057(15) 0.076(10) 0.074(13) -0.026(9) 0.004(11) 0.010(9) C3T 0.080(15) 0.085(14) 0.085(10) -0.027(9) -0.015(10) 0.014(12) N1T 0.067(7) 0.075(7) 0.078(7) -0.025(5) -0.007(6) 0.010(6) O1T 0.068(6) 0.073(5) 0.079(6) -0.027(5) -0.013(5) 0.007(5) O2T 0.068(6) 0.073(5) 0.079(6) -0.027(5) -0.013(5) 0.007(5) C1U 0.08(2) 0.096(17) 0.106(17) -0.023(13) 0.004(15) -0.012(14) C2U 0.05(3) 0.09(2) 0.089(19) -0.009(16) 0.018(18) -0.021(18) C3U 0.08(3) 0.098(16) 0.11(3) -0.016(14) 0.01(2) -0.016(16) N1U 0.08(2) 0.095(16) 0.110(16) -0.020(12) 0.003(14) -0.016(13) O1U 0.12(3) 0.111(17) 0.13(2) -0.027(14) -0.01(2) 0.009(17) O1W 0.111(14) 0.079(12) 0.107(12) -0.042(10) -0.001(11) -0.008(11) O2W 0.085(13) 0.111(13) 0.094(12) -0.025(10) -0.019(10) 0.012(11) O3W 0.117(15) 0.107(14) 0.138(14) -0.013(11) -0.029(12) 0.010(12) O4W 0.124(15) 0.108(13) 0.094(12) -0.009(10) -0.025(11) 0.046(12) O5W 0.113(15) 0.132(15) 0.142(14) -0.041(12) -0.032(12) -0.011(13) O6W 0.128(15) 0.116(14) 0.126(14) -0.039(11) -0.032(12) -0.001(12) O7W 0.131(16) 0.174(17) 0.160(16) -0.048(13) -0.045(13) -0.012(14) O8W 0.145(16) 0.168(16) 0.126(14) -0.063(13) -0.036(12) -0.014(14) O9W 0.186(19) 0.198(18) 0.227(19) -0.146(16) -0.008(15) -0.047(15) O10W 0.166(18) 0.156(17) 0.208(18) -0.058(14) -0.037(15) -0.028(15) O11W 0.039(16) 0.065(16) 0.054(15) -0.017(13) -0.004(13) -0.003(14) O12W 0.041(16) 0.076(17) 0.048(15) -0.014(13) -0.004(13) -0.005(14) O13W 0.10(2) 0.11(2) 0.13(2) -0.051(17) -0.001(16) 0.011(17) O14W 0.063(18) 0.043(16) 0.114(18) -0.030(14) 0.004(15) -0.010(14) O15W 0.072(19) 0.091(19) 0.085(18) -0.019(15) -0.019(15) -0.010(15) O16W 0.070(12) 0.067(13) 0.072(13) -0.032(9) 0.006(9) -0.005(9) O17W 0.092(19) 0.074(18) 0.078(17) -0.020(14) -0.029(15) 0.009(15) O18W 0.082(19) 0.097(19) 0.068(16) -0.044(15) 0.002(14) 0.015(16) O19W 0.046(16) 0.092(18) 0.061(16) 0.007(14) -0.029(14) -0.007(15) O20W 0.063(18) 0.068(17) 0.099(18) -0.035(14) -0.029(15) -0.009(14) O21W 0.09(2) 0.080(18) 0.115(19) -0.039(15) -0.028(16) -0.033(15) O22W 0.057(18) 0.068(17) 0.116(19) -0.022(15) -0.004(15) 0.002(15) O23W 0.078(19) 0.091(19) 0.106(19) -0.045(15) -0.008(15) 0.000(16) O24W 0.068(18) 0.070(18) 0.111(19) -0.030(15) -0.013(15) 0.019(15) O25W 0.14(3) 0.14(2) 0.16(2) -0.036(15) -0.046(18) -0.002(15) O26W 0.072(19) 0.095(19) 0.095(18) -0.031(15) -0.017(15) 0.008(16) O27W 0.069(18) 0.071(17) 0.090(17) -0.033(14) -0.022(14) -0.008(15) O28W 0.080(19) 0.10(2) 0.109(19) -0.029(15) -0.026(16) 0.024(16) O29W 0.11(2) 0.13(2) 0.12(2) -0.010(16) -0.029(17) -0.012(17) O30W 0.14(2) 0.12(2) 0.11(2) -0.049(16) -0.036(17) 0.015(17) O31W 0.08(2) 0.09(2) 0.13(2) -0.026(16) -0.004(16) 0.035(16) O32W 0.11(2) 0.14(2) 0.13(2) -0.043(17) -0.041(17) -0.039(17) O33W 0.11(2) 0.11(2) 0.12(2) -0.030(16) -0.027(17) 0.005(17) O34W 0.14(2) 0.11(2) 0.12(2) -0.055(17) -0.040(17) 0.033(17) O35W 0.13(2) 0.13(2) 0.138(19) -0.048(16) -0.033(15) -0.017(16) O36W 0.08(2) 0.11(2) 0.11(2) -0.006(16) -0.020(16) 0.011(17) O37W 0.14(2) 0.14(2) 0.13(2) -0.057(17) -0.018(17) -0.006(18) O38W 0.13(2) 0.13(2) 0.16(2) -0.023(17) -0.030(18) 0.013(18) O39W 0.13(2) 0.12(2) 0.16(2) -0.047(17) -0.045(18) 0.004(18) O40W 0.15(3) 0.15(2) 0.15(2) -0.057(18) -0.019(18) -0.010(18) O41W 0.10(2) 0.11(2) 0.129(19) -0.041(15) -0.037(15) -0.026(15) O42W 0.15(2) 0.13(2) 0.12(2) -0.039(17) -0.015(17) 0.020(18) O43W 0.116(17) 0.15(2) 0.17(2) -0.003(16) -0.024(15) 0.028(15) O44W 0.14(2) 0.13(2) 0.15(2) -0.024(18) -0.010(18) 0.000(18) O45W 0.11(2) 0.13(2) 0.12(2) -0.038(15) -0.026(17) 0.004(15) O46W 0.12(2) 0.13(2) 0.11(2) -0.038(17) -0.030(17) -0.004(17) O47W 0.061(17) 0.053(15) 0.061(15) -0.025(13) -0.040(13) -0.015(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N25D Cu1 N32D 80.7(8) N25D Cu1 O22D 78.4(8) N32D Cu1 O22D 158.7(7) N25D Cu1 N8A 175.0(8) N32D Cu1 N8A 104.2(6) O22D Cu1 N8A 96.8(7) N25D Cu1 N1A 102.1(7) N32D Cu1 N1A 93.2(5) O22D Cu1 N1A 95.0(6) N8A Cu1 N1A 76.5(7) N25D Cu1 O11A 109.6(8) N32D Cu1 O11A 89.2(6) O22D Cu1 O11A 94.0(6) N8A Cu1 O11A 72.1(7) N1A Cu1 O11A 148.1(6) N25A Cu2 N8B 140.0(10) N25A Cu2 N1B 119.0(8) N8B Cu2 N1B 82.5(10) N25A Cu2 N32A 83.8(9) N8B Cu2 N32A 124.9(8) N1B Cu2 N32A 105.9(6) N8C Cu3 O11C 77.6(8) N8C Cu3 N25B 178.2(10) O11C Cu3 N25B 101.1(7) N8C Cu3 N1C 78.7(8) O11C Cu3 N1C 155.8(7) N25B Cu3 N1C 102.7(7) N8C Cu3 N32B 100.6(8) O11C Cu3 N32B 91.1(6) N25B Cu3 N32B 78.2(9) N1C Cu3 N32B 98.1(6) N8C Cu3 O22B 109.3(8) O11C Cu3 O22B 95.3(7) N25B Cu3 O22B 72.0(8) N1C Cu3 O22B 87.9(6) N32B Cu3 O22B 150.1(6) N25C Cu4 O22C 77.7(8) N25C Cu4 N8D 176.9(9) O22C Cu4 N8D 99.4(8) N25C Cu4 N32C 79.4(8) O22C Cu4 N32C 157.0(7) N8D Cu4 N32C 103.5(7) N25C Cu4 O11D 108.9(8) O22C Cu4 O11D 95.9(7) N8D Cu4 O11D 72.3(8) N32C Cu4 O11D 88.8(6) N25C Cu4 N1D 100.8(7) O22C Cu4 N1D 91.5(6) N8D Cu4 N1D 78.0(8) N32C Cu4 N1D 95.6(5) O11D Cu4 N1D 150.2(6) N25H Zn5 N8E 169.0(9) N25H Zn5 N32H 78.9(8) N8E Zn5 N32H 100.5(8) N25H Zn5 O22H 75.2(8) N8E Zn5 O22H 104.7(8) N32H Zn5 O22H 154.1(7) N25H Zn5 O11E 97.3(8) N8E Zn5 O11E 71.7(9) N32H Zn5 O11E 92.3(6) O22H Zn5 O11E 89.7(7) N25H Zn5 N1E 110.5(7) N8E Zn5 N1E 80.4(9) N32H Zn5 N1E 104.0(5) O22H Zn5 N1E 86.5(6) O11E Zn5 N1E 149.9(7) N25E Zn6 N8F 174.2(10) N25E Zn6 O11F 98.8(8) N8F Zn6 O11F 76.0(8) N25E Zn6 O22E 72.9(9) N8F Zn6 O22E 109.8(8) O11F Zn6 O22E 92.3(7) N25E Zn6 N32E 79.0(10) N8F Zn6 N32E 98.5(8) O11F Zn6 N32E 94.4(7) O22E Zn6 N32E 151.8(7) N25E Zn6 N1F 109.7(8) N8F Zn6 N1F 75.6(8) O11F Zn6 N1F 151.3(7) O22E Zn6 N1F 93.6(6) N32E Zn6 N1F 93.5(6) N8G Cu7 N1G 81.2(10) N8G Cu7 N25F 178.0(10) N1G Cu7 N25F 100.4(8) N8G Cu7 O11G 77.9(9) N1G Cu7 O11G 158.3(8) N25F Cu7 O11G 100.4(8) N8G Cu7 N32F 106.0(8) N1G Cu7 N32F 100.6(6) N25F Cu7 N32F 74.9(9) O11G Cu7 N32F 90.7(6) N8G Cu7 O22F 104.9(8) N1G Cu7 O22F 92.1(6) N25F Cu7 O22F 73.9(8) O11G Cu7 O22F 87.8(7) N32F Cu7 O22F 148.0(7) N25G Zn8 N8H 178.5(8) N25G Zn8 O11H 109.4(8) N8H Zn8 O11H 71.1(8) N25G Zn8 O22G 70.0(9) N8H Zn8 O22G 108.7(8) O11H Zn8 O22G 86.5(7) N25G Zn8 N32G 77.6(8) N8H Zn8 N32G 103.7(7) O11H Zn8 N32G 97.1(6) O22G Zn8 N32G 146.7(7) N25G Zn8 N1H 103.3(7) N8H Zn8 N1H 76.0(8) O11H Zn8 N1H 146.8(7) O22G Zn8 N1H 100.5(6) N32G Zn8 N1H 94.4(5) N25L Cu9 N8I 168.6(11) N25L Cu9 O22L 77.3(11) N8I Cu9 O22L 103.2(9) N25L Cu9 N32L 78.6(12) N8I Cu9 N32L 101.6(10) O22L Cu9 N32L 155.2(8) N25L Cu9 O11I 114.8(9) N8I Cu9 O11I 76.6(10) O22L Cu9 O11I 94.7(8) N32L Cu9 O11I 89.8(8) N25L Cu9 N1I 95.1(9) N8I Cu9 N1I 73.5(10) O22L Cu9 N1I 92.3(7) N32L Cu9 N1I 95.9(7) O11I Cu9 N1I 150.2(8) N8J Cu10 N32I 121.8(9) N8J Cu10 N1J 83.4(10) N32I Cu10 N1J 102.7(6) N8J Cu10 N25I 139.4(11) N32I Cu10 N25I 82.3(10) N1J Cu10 N25I 125.8(10) N8K Cu11 O11K 74.8(8) N8K Cu11 N1K 81.9(8) O11K Cu11 N1K 155.1(7) N8K Cu11 N25J 169.8(10) O11K Cu11 N25J 101.1(8) N1K Cu11 N25J 103.3(8) N8K Cu11 O22J 115.3(9) O11K Cu11 O22J 91.1(8) N1K Cu11 O22J 90.8(7) N25J Cu11 O22J 73.8(10) N8K Cu11 N32J 94.5(8) O11K Cu11 N32J 97.0(7) N1K Cu11 N32J 93.5(6) N25J Cu11 N32J 76.5(10) O22J Cu11 N32J 150.2(7) N25K Cu12 N8L 174.4(12) N25K Cu12 N32K 80.3(10) N8L Cu12 N32K 103.3(9) N25K Cu12 O22K 76.7(9) N8L Cu12 O22K 99.9(9) N32K Cu12 O22K 156.7(8) N25K Cu12 O11L 110.8(10) N8L Cu12 O11L 74.0(10) N32K Cu12 O11L 85.3(7) O22K Cu12 O11L 99.4(7) N25K Cu12 N1L 99.2(9) N8L Cu12 N1L 76.2(10) N32K Cu12 N1L 98.3(6) O22K Cu12 N1L 89.0(7) O11L Cu12 N1L 149.9(8) N25P Zn13 N8M 179.3(12) N25P Zn13 O22P 77.2(10) N8M Zn13 O22P 102.8(9) N25P Zn13 N32P 78.5(11) N8M Zn13 N32P 101.5(9) O22P Zn13 N32P 155.6(8) N25P Zn13 N1M 100.5(9) N8M Zn13 N1M 78.8(9) O22P Zn13 N1M 87.8(7) N32P Zn13 N1M 98.7(7) N25P Zn13 O11M 106.9(9) N8M Zn13 O11M 73.8(9) O22P Zn13 O11M 90.6(7) N32P Zn13 O11M 94.5(7) N1M Zn13 O11M 151.5(7) N8N Cu14 O11N 77.5(9) N8N Cu14 N25M 174.2(10) O11N Cu14 N25M 101.7(8) N8N Cu14 N1N 80.3(10) O11N Cu14 N1N 157.8(7) N25M Cu14 N1N 100.1(8) N8N Cu14 N32M 111.4(8) O11N Cu14 N32M 96.7(7) N25M Cu14 N32M 74.3(8) N1N Cu14 N32M 93.1(6) N8N Cu14 O22M 102.3(9) O11N Cu14 O22M 91.8(7) N25M Cu14 O22M 71.9(8) N1N Cu14 O22M 91.0(7) N32M Cu14 O22M 146.2(6) N8O Zn15 N25N 171.4(10) N8O Zn15 N1O 78.4(8) N25N Zn15 N1O 103.6(8) N8O Zn15 O11O 74.3(8) N25N Zn15 O11O 103.6(8) N1O Zn15 O11O 152.7(6) N8O Zn15 N32N 111.2(7) N25N Zn15 N32N 76.9(9) N1O Zn15 N32N 99.6(6) O11O Zn15 N32N 89.4(6) N8O Zn15 O22N 97.8(8) N25N Zn15 O22N 73.8(9) N1O Zn15 O22N 95.5(7) O11O Zn15 O22N 89.2(7) N32N Zn15 O22N 149.4(6) N8P Zn16 N25O 175.3(9) N8P Zn16 O22O 109.5(8) N25O Zn16 O22O 74.8(8) N8P Zn16 O11P 72.4(9) N25O Zn16 O11P 110.2(9) O22O Zn16 O11P 88.2(7) N8P Zn16 N32O 100.8(7) N25O Zn16 N32O 75.1(8) O22O Zn16 N32O 149.4(6) O11P Zn16 N32O 96.7(7) N8P Zn16 N1P 74.2(10) N25O Zn16 N1P 103.8(8) O22O Zn16 N1P 95.5(6) O11P Zn16 N1P 145.6(7) N32O Zn16 N1P 97.1(5) O19A S18A O20A 113.4 O19A S18A O21A 113.0 O20A S18A O21A 112.6 O19A S18A C14A 107.2(7) O20A S18A C14A 104.3(7) O21A S18A C14A 105.4(7) C10A O11A Cu1 111.6(16) C7A N8A N9A 122.3(19) C7A N8A Cu1 118.5(16) N9A N8A Cu1 119.2(15) N8A N9A C10A 116(2) N8A N9A H9A 121.9 C10A N9A H9A 121.9 C23A N24A N25A 131(3) C23A N24A H24A 114.4 N25A N24A H24A 114.4 C26A N25A N24A 112(2) C26A N25A Cu2 118.4(14) N24A N25A Cu2 129.9(18) C2A N1A C6A 117.3 C2A N1A Cu1 132.7(7) C6A N1A Cu1 110.0(7) N1A C2A C3A 122.6 N1A C2A H2A 118.7 C3A C2A H2A 118.7 C4A C3A C2A 119.9 C4A C3A H3A 120.1 C2A C3A H3A 120.1 C3A C4A C5A 118.7 C3A C4A H4A 120.7 C5A C4A H4A 120.7 C6A C5A C4A 118.3 C6A C5A H5A 120.8 C4A C5A H5A 120.8 N1A C6A C5A 123.3 N1A C6A C7A 117.2 C5A C6A C7A 119.5 N8A C7A C6A 117.8(14) N8A C7A H7A 121.1 C6A C7A H7A 121.1 O11A C10A N9A 120(3) O11A C10A C12A 118(2) N9A C10A C12A 121(2) C13A C12A C17A 120.0 C13A C12A C10A 121.8(16) C17A C12A C10A 118.2(16) C14A C13A C12A 120.0 C14A C13A H13A 120.0 C12A C13A H13A 120.0 C15A C14A C13A 120.0 C15A C14A S18A 118.9(10) C13A C14A S18A 120.9(10) C14A C15A C16A 120.0 C14A C15A H15A 120.0 C16A C15A H15A 120.0 C17A C16A C15A 120.0 C17A C16A C23A 124.9(18) C15A C16A C23A 115.0(18) C16A C17A C12A 120.0 C16A C17A H17A 120.0 C12A C17A H17A 120.0 O22A C23A N24A 123(3) O22A C23A C16A 121(3) N24A C23A C16A 116(3) N25A C26A C27A 109.9(13) N25A C26A H26A 125.0 C27A C26A H26A 125.0 N32A C27A C28A 123.2 N32A C27A C26A 117.2 C28A C27A C26A 119.4 C27A C28A C29A 118.3 C27A C28A H28A 120.8 C29A C28A H28A 120.8 C30A C29A C28A 118.7 C30A C29A H29A 120.7 C28A C29A H29A 120.7 C29A C30A C31A 119.8 C29A C30A H30A 120.1 C31A C30A H30A 120.1 N32A C31A C30A 122.6 N32A C31A H31A 118.7 C30A C31A H31A 118.7 C31A N32A C27A 117.3 C31A N32A Cu2 132.2(8) C27A N32A Cu2 109.9(8) O19B S18B O20B 113.4 O19B S18B O21B 113.0 O20B S18B O21B 112.6 O19B S18B C14B 105.6(9) O20B S18B C14B 105.3(8) O21B S18B C14B 106.1(9) C23B O22B Cu3 113(2) C7B N8B N9B 121(2) C7B N8B Cu2 115.4(18) N9B N8B Cu2 123.5(19) C10B N9B N8B 128(3) C10B N9B H9B 116.0 N8B N9B H9B 116.0 N25B N24B C23B 112(2) C26B N25B N24B 123(2) C26B N25B Cu3 116.3(18) N24B N25B Cu3 120.2(17) C2B N1B C6B 117.3 C2B N1B Cu2 132.9(9) C6B N1B Cu2 109.4(9) N1B C2B C3B 122.6 N1B C2B H2B 118.7 C3B C2B H2B 118.7 C4B C3B C2B 119.9 C4B C3B H3B 120.1 C2B C3B H3B 120.1 C3B C4B C5B 118.6 C3B C4B H4B 120.7 C5B C4B H4B 120.7 C6B C5B C4B 118.3 C6B C5B H5B 120.8 C4B C5B H5B 120.8 N1B C6B C5B 123.3 N1B C6B C7B 117.2 C5B C6B C7B 119.5 N8B C7B C6B 114.9(16) N8B C7B H7B 122.5 C6B C7B H7B 122.5 O11B C10B N9B 122(3) O11B C10B C12B 120(3) N9B C10B C12B 119(3) C13B C12B C17B 120.0 C13B C12B C10B 116(2) C17B C12B C10B 124(2) C14B C13B C12B 120.0 C14B C13B H13B 120.0 C12B C13B H13B 120.0 C13B C14B C15B 120.0 C13B C14B S18B 119.6(12) C15B C14B S18B 120.4(12) C16B C15B C14B 120.0 C16B C15B H15B 120.0 C14B C15B H15B 120.0 C17B C16B C15B 120.0 C17B C16B C23B 114.6(18) C15B C16B C23B 125.4(18) C16B C17B C12B 120.0 C16B C17B H17B 120.0 C12B C17B H17B 120.0 O22B C23B N24B 123(3) O22B C23B C16B 124(3) N24B C23B C16B 113(2) N25B C26B C27B 118.4(15) N25B C26B H26B 120.8 C27B C26B H26B 120.8 N32B C27B C28B 123.2 N32B C27B C26B 117.2 C28B C27B C26B 119.5 C27B C28B C29B 118.3 C27B C28B H28B 120.8 C29B C28B H28B 120.8 C30B C29B C28B 118.7 C30B C29B H29B 120.7 C28B C29B H29B 120.7 C29B C30B C31B 119.8 C29B C30B H30B 120.1 C31B C30B H30B 120.1 N32B C31B C30B 122.6 N32B C31B H31B 118.7 C30B C31B H31B 118.7 C31B N32B C27B 117.3 C31B N32B Cu3 132.9(8) C27B N32B Cu3 109.8(8) O19C S18C O20C 113.4 O19C S18C O21C 113.0 O20C S18C O21C 112.6 O19C S18C C14C 106.9(7) O20C S18C C14C 104.9(7) O21C S18C C14C 105.1(8) C10C O11C Cu3 112.7(16) C23C O22C Cu4 113.3(16) C7C N8C N9C 121(2) C7C N8C Cu3 121.0(16) N9C N8C Cu3 117.8(16) C10C N9C N8C 111(2) C23C N24C N25C 110(2) C26C N25C N24C 124(2) C26C N25C Cu4 118.7(17) N24C N25C Cu4 117.3(16) C2C N1C C6C 117.3 C2C N1C Cu3 131.3(8) C6C N1C Cu3 111.3(8) N1C C2C C3C 122.6 N1C C2C H2C 118.7 C3C C2C H2C 118.7 C4C C3C C2C 119.9 C4C C3C H3C 120.1 C2C C3C H3C 120.1 C3C C4C C5C 118.7 C3C C4C H4C 120.7 C5C C4C H4C 120.7 C6C C5C C4C 118.3 C6C C5C H5C 120.8 C4C C5C H5C 120.8 N1C C6C C5C 123.2 N1C C6C C7C 117.2 C5C C6C C7C 119.5 N8C C7C C6C 111.0(14) N8C C7C H7C 124.5 C6C C7C H7C 124.5 O11C C10C N9C 120(2) O11C C10C C12C 119(2) N9C C10C C12C 121(2) C13C C12C C17C 120.0 C13C C12C C10C 120.7(16) C17C C12C C10C 119.3(16) C14C C13C C12C 120.0 C14C C13C H13C 120.0 C12C C13C H13C 120.0 C15C C14C C13C 120.0 C15C C14C S18C 117.8(10) C13C C14C S18C 122.2(10) C14C C15C C16C 120.0 C14C C15C H15C 120.0 C16C C15C H15C 120.0 C17C C16C C15C 120.0 C17C C16C C23C 117.6(16) C15C C16C C23C 122.4(16) C16C C17C C12C 120.0 C16C C17C H17C 120.0 C12C C17C H17C 120.0 O22C C23C N24C 122(3) O22C C23C C16C 122(2) N24C C23C C16C 116(2) N25C C26C C27C 113.6(14) N25C C26C H26C 123.2 C27C C26C H26C 123.2 N32C C27C C28C 123.3 N32C C27C C26C 117.2 C28C C27C C26C 119.4 C27C C28C C29C 118.3 C27C C28C H28C 120.8 C29C C28C H28C 120.8 C30C C29C C28C 118.7 C30C C29C H29C 120.7 C28C C29C H29C 120.7 C29C C30C C31C 119.9 C29C C30C H30C 120.1 C31C C30C H30C 120.1 N32C C31C C30C 122.6 N32C C31C H31C 118.7 C30C C31C H31C 118.7 C31C N32C C27C 117.3 C31C N32C Cu4 131.8(8) C27C N32C Cu4 110.9(8) O19D S18D O20D 113.4 O19D S18D O21D 113.0 O20D S18D O21D 112.6 O19D S18D C14D 105.7(7) O20D S18D C14D 105.1(7) O21D S18D C14D 106.1(7) C10D O11D Cu4 110.9(16) C23D O22D Cu1 108.5(17) C7D N8D N9D 123(2) C7D N8D Cu4 115.8(16) N9D N8D Cu4 120.6(16) C10D N9D N8D 114(2) C23D N24D N25D 108(2) C26D N25D N24D 125(2) C26D N25D Cu1 117.8(15) N24D N25D Cu1 116.4(17) C2D N1D C6D 117.3 C2D N1D Cu4 133.4(7) C6D N1D Cu4 107.9(7) N1D C2D C3D 122.6 N1D C2D H2D 118.7 C3D C2D H2D 118.7 C4D C3D C2D 119.8 C4D C3D H3D 120.1 C2D C3D H3D 120.1 C3D C4D C5D 118.7 C3D C4D H4D 120.7 C5D C4D H4D 120.7 C6D C5D C4D 118.3 C6D C5D H5D 120.8 C4D C5D H5D 120.8 N1D C6D C5D 123.2 N1D C6D C7D 117.2 C5D C6D C7D 119.5 N8D C7D C6D 118.7(14) N8D C7D H7D 120.6 C6D C7D H7D 120.6 O11D C10D N9D 122(3) O11D C10D C12D 119(2) N9D C10D C12D 119(2) C13D C12D C17D 120.0 C13D C12D C10D 122.1(16) C17D C12D C10D 117.9(16) C12D C13D C14D 120.0 C12D C13D H13D 120.0 C14D C13D H13D 120.0 C15D C14D C13D 120.0 C15D C14D S18D 119.8(11) C13D C14D S18D 120.1(11) C16D C15D C14D 120.0 C16D C15D H15D 120.0 C14D C15D H15D 120.0 C15D C16D C17D 120.0 C15D C16D C23D 124.5(17) C17D C16D C23D 115.5(17) C16D C17D C12D 120.0 C16D C17D H17D 120.0 C12D C17D H17D 120.0 O22D C23D N24D 128(3) O22D C23D C16D 118(2) N24D C23D C16D 115(3) N25D C26D C27D 112.8(14) N25D C26D H26D 123.6 C27D C26D H26D 123.6 N32D C27D C28D 123.3 N32D C27D C26D 117.2 C28D C27D C26D 119.4 C27D C28D C29D 118.3 C27D C28D H28D 120.8 C29D C28D H28D 120.8 C30D C29D C28D 118.7 C30D C29D H29D 120.7 C28D C29D H29D 120.7 C29D C30D C31D 119.9 C29D C30D H30D 120.1 C31D C30D H30D 120.1 N32D C31D C30D 122.5 N32D C31D H31D 118.7 C30D C31D H31D 118.7 C31D N32D C27D 117.3 C31D N32D Cu1 131.8(7) C27D N32D Cu1 110.8(7) O19E S18E O20E 113.4 O19E S18E O21E 113.0 O20E S18E O21E 112.6 O19E S18E C14E 107.7(9) O20E S18E C14E 105.0(8) O21E S18E C14E 104.1(8) C10E O11E Zn5 113(2) C23E O22E Zn6 113.4(18) N9E N8E C7E 123(2) N9E N8E Zn5 123(2) C7E N8E Zn5 113.9(17) N8E N9E C10E 107(3) N25E N24E C23E 111(3) C26E N25E N24E 123(3) C26E N25E Zn6 116(2) N24E N25E Zn6 121(2) C2E N1E C6E 117.3 C2E N1E Zn5 132.1(8) C6E N1E Zn5 110.0(8) N1E C2E C3E 122.6 N1E C2E H2E 118.7 C3E C2E H2E 118.7 C4E C3E C2E 119.9 C4E C3E H3E 120.1 C2E C3E H3E 120.1 C3E C4E C5E 118.7 C3E C4E H4E 120.7 C5E C4E H4E 120.7 C6E C5E C4E 118.3 C6E C5E H5E 120.8 C4E C5E H5E 120.8 N1E C6E C5E 123.3 N1E C6E C7E 117.2 C5E C6E C7E 119.5 N8E C7E C6E 117.6(16) N8E C7E H7E 121.2 C6E C7E H7E 121.2 O11E C10E N9E 123(3) O11E C10E C12E 122(3) N9E C10E C12E 114(3) C13E C12E C17E 120.0 C13E C12E C10E 125(2) C17E C12E C10E 115(2) C14E C13E C12E 120.0 C14E C13E H13E 120.0 C12E C13E H13E 120.0 C15E C14E C13E 120.0 C15E C14E S18E 121.8(13) C13E C14E S18E 118.2(13) C14E C15E C16E 120.0 C14E C15E H15E 120.0 C16E C15E H15E 120.0 C17E C16E C15E 120.0 C17E C16E C23E 116.2(19) C15E C16E C23E 123.7(19) C16E C17E C12E 120.0 C16E C17E H17E 120.0 C12E C17E H17E 120.0 O22E C23E N24E 121(3) O22E C23E C16E 119(3) N24E C23E C16E 119(3) N25E C26E C27E 116.9(18) N25E C26E H26E 121.5 C27E C26E H26E 121.5 N32E C27E C28E 123.2 N32E C27E C26E 117.2 C28E C27E C26E 119.5 C27E C28E C29E 118.3 C27E C28E H28E 120.8 C29E C28E H28E 120.8 C30E C29E C28E 118.7 C30E C29E H29E 120.7 C28E C29E H29E 120.7 C29E C30E C31E 119.8 C29E C30E H30E 120.1 C31E C30E H30E 120.1 N32E C31E C30E 122.6 N32E C31E H31E 118.7 C30E C31E H31E 118.7 C31E N32E C27E 117.3 C31E N32E Zn6 132.0(9) C27E N32E Zn6 110.6(9) O19F S18F O20F 113.4 O19F S18F O21F 113.0 O20F S18F O21F 112.6 O19F S18F C14F 105.8(7) O20F S18F C14F 104.8(7) O21F S18F C14F 106.3(7) C10F O11F Zn6 111.6(17) C23F O22F Cu7 107.4(18) C7F N8F N9F 125(2) C7F N8F Zn6 119.8(16) N9F N8F Zn6 114.9(18) C10F N9F N8F 112(3) C23F N24F N25F 117(3) C23F N24F H24F 121.4 N25F N24F H24F 121.4 C26F N25F N24F 119(2) C26F N25F Cu7 123.8(18) N24F N25F Cu7 117.2(18) C2F N1F C6F 117.3 C2F N1F Zn6 130.3(8) C6F N1F Zn6 112.3(8) N1F C2F C3F 122.5 N1F C2F H2F 118.7 C3F C2F H2F 118.7 C4F C3F C2F 119.9 C4F C3F H3F 120.1 C2F C3F H3F 120.1 C3F C4F C5F 118.7 C3F C4F H4F 120.7 C5F C4F H4F 120.7 C6F C5F C4F 118.3 C6F C5F H5F 120.8 C4F C5F H5F 120.8 N1F C6F C5F 123.3 N1F C6F C7F 117.2 C5F C6F C7F 119.4 N8F C7F C6F 114.9(15) N8F C7F H7F 122.5 C6F C7F H7F 122.5 O11F C10F N9F 125(3) O11F C10F C12F 117(2) N9F C10F C12F 118(3) C13F C12F C17F 120.0 C13F C12F C10F 120.5(18) C17F C12F C10F 119.5(18) C12F C13F C14F 120.0 C12F C13F H13F 120.0 C14F C13F H13F 120.0 C15F C14F C13F 120.0 C15F C14F S18F 117.4(11) C13F C14F S18F 122.6(11) C16F C15F C14F 120.0 C16F C15F H15F 120.0 C14F C15F H15F 120.0 C15F C16F C17F 120.0 C15F C16F C23F 123.5(17) C17F C16F C23F 116.5(17) C16F C17F C12F 120.0 C16F C17F H17F 120.0 C12F C17F H17F 120.0 O22F C23F N24F 124(3) O22F C23F C16F 121(3) N24F C23F C16F 115(3) N25F C26F C27F 112.2(16) N25F C26F H26F 123.9 C27F C26F H26F 123.9 N32F C27F C28F 123.2 N32F C27F C26F 117.2 C28F C27F C26F 119.5 C27F C28F C29F 118.3 C27F C28F H28F 120.8 C29F C28F H28F 120.8 C30F C29F C28F 118.7 C30F C29F H29F 120.7 C28F C29F H29F 120.7 C29F C30F C31F 119.8 C29F C30F H30F 120.1 C31F C30F H30F 120.1 N32F C31F C30F 122.6 N32F C31F H31F 118.7 C30F C31F H31F 118.7 C31F N32F C27F 117.3 C31F N32F Cu7 131.4(8) C27F N32F Cu7 110.9(8) O19G S18G O20G 113.4 O19G S18G O21G 113.0 O20G S18G O21G 112.6 O19G S18G C14G 105.7(8) O20G S18G C14G 104.9(8) O21G S18G C14G 106.2(8) C10G O11G Cu7 109.1(18) C23G O22G Zn8 114(2) C7G N8G N9G 122(2) C7G N8G Cu7 120.2(19) N9G N8G Cu7 117.6(18) C10G N9G N8G 111(3) C23G N24G N25G 109(3) N24G N25G C26G 118(2) N24G N25G Zn8 124(2) C26G N25G Zn8 117.9(16) C2G N1G C6G 117.3 C2G N1G Cu7 131.6(9) C6G N1G Cu7 111.1(9) N1G C2G C3G 122.6 N1G C2G H2G 118.7 C3G C2G H2G 118.7 C4G C3G C2G 119.9 C4G C3G H3G 120.1 C2G C3G H3G 120.1 C3G C4G C5G 118.7 C3G C4G H4G 120.7 C5G C4G H4G 120.7 C6G C5G C4G 118.3 C6G C5G H5G 120.8 C4G C5G H5G 120.8 N1G C6G C5G 123.2 N1G C6G C7G 117.2 C5G C6G C7G 119.5 N8G C7G C6G 110.0(16) N8G C7G H7G 125.0 C6G C7G H7G 125.0 O11G C10G N9G 123(3) O11G C10G C12G 111(2) N9G C10G C12G 124(3) C13G C12G C17G 120.0 C13G C12G C10G 120.9(18) C17G C12G C10G 119.1(18) C12G C13G C14G 120.0 C12G C13G H13G 120.0 C14G C13G H13G 120.0 C15G C14G C13G 120.0 C15G C14G S18G 118.1(12) C13G C14G S18G 121.8(12) C16G C15G C14G 120.0 C16G C15G H15G 120.0 C14G C15G H15G 120.0 C15G C16G C17G 120.0 C15G C16G C23G 121(2) C17G C16G C23G 119(2) C16G C17G C12G 120.0 C16G C17G H17G 120.0 C12G C17G H17G 120.0 O22G C23G N24G 123(3) O22G C23G C16G 119(3) N24G C23G C16G 118(3) N25G C26G C27G 113.8(15) N25G C26G H26G 123.1 C27G C26G H26G 123.1 N32G C27G C28G 123.3 N32G C27G C26G 117.2 C28G C27G C26G 119.4 C27G C28G C29G 118.3 C27G C28G H28G 120.8 C29G C28G H28G 120.8 C30G C29G C28G 118.7 C30G C29G H29G 120.7 C28G C29G H29G 120.7 C29G C30G C31G 119.9 C29G C30G H30G 120.1 C31G C30G H30G 120.1 N32G C31G C30G 122.6 N32G C31G H31G 118.7 C30G C31G H31G 118.7 C31G N32G C27G 117.3 C31G N32G Zn8 129.4(8) C27G N32G Zn8 112.7(8) O19H S18H O20H 113.4 O19H S18H O21H 113.0 O20H S18H O21H 112.6 O19H S18H C14H 106.5(8) O20H S18H C14H 106.1(8) O21H S18H C14H 104.4(8) C10H O11H Zn8 109.9(16) C23H O22H Zn5 113(2) C7H N8H N9H 117(2) C7H N8H Zn8 120.7(16) N9H N8H Zn8 122.1(17) C10H N9H N8H 106(3) N25H N24H C23H 110(2) C26H N25H N24H 122(2) C26H N25H Zn5 119.1(16) N24H N25H Zn5 118.5(17) C2H N1H C6H 117.3 C2H N1H Zn8 129.0(7) C6H N1H Zn8 113.5(7) N1H C2H C3H 122.6 N1H C2H H2H 118.7 C3H C2H H2H 118.7 C4H C3H C2H 119.8 C4H C3H H3H 120.1 C2H C3H H3H 120.1 C3H C4H C5H 118.7 C3H C4H H4H 120.7 C5H C4H H4H 120.7 C6H C5H C4H 118.3 C6H C5H H5H 120.8 C4H C5H H5H 120.8 N1H C6H C5H 123.2 N1H C6H C7H 117.2 C5H C6H C7H 119.5 N8H C7H C6H 112.4(14) N8H C7H H7H 123.8 C6H C7H H7H 123.8 N9H C10H O11H 130(3) N9H C10H C12H 113(3) O11H C10H C12H 116(2) C13H C12H C17H 120.0 C13H C12H C10H 123.6(17) C17H C12H C10H 116.4(17) C12H C13H C14H 120.0 C12H C13H H13H 120.0 C14H C13H H13H 120.0 C15H C14H C13H 120.0 C15H C14H S18H 117.0(11) C13H C14H S18H 123.0(11) C16H C15H C14H 120.0 C16H C15H H15H 120.0 C14H C15H H15H 120.0 C15H C16H C17H 120.0 C15H C16H C23H 129.0(17) C17H C16H C23H 111.0(17) C16H C17H C12H 120.0 C16H C17H H17H 120.0 C12H C17H H17H 120.0 O22H C23H N24H 123(3) O22H C23H C16H 122(3) N24H C23H C16H 114(3) N25H C26H C27H 113.4(14) N25H C26H H26H 123.3 C27H C26H H26H 123.3 N32H C27H C28H 123.3 N32H C27H C26H 117.2 C28H C27H C26H 119.4 C27H C28H C29H 118.3 C27H C28H H28H 120.9 C29H C28H H28H 120.9 C30H C29H C28H 118.7 C30H C29H H29H 120.7 C28H C29H H29H 120.7 C29H C30H C31H 119.9 C29H C30H H30H 120.1 C31H C30H H30H 120.1 N32H C31H C30H 122.5 N32H C31H H31H 118.7 C30H C31H H31H 118.7 C31H N32H C27H 117.3 C31H N32H Zn5 131.5(8) C27H N32H Zn5 111.2(8) O19I S18I O20I 113.4 O19I S18I O21I 113.0 O20I S18I O21I 112.6 O19I S18I C14I 106.7(9) O20I S18I C14I 105.9(8) O21I S18I C14I 104.3(9) C10I O11I Cu9 107(2) C7I N8I N9I 117(2) C7I N8I Cu9 125.3(19) N9I N8I Cu9 117(2) C10I N9I N8I 113(3) C23I N24I N25I 126(3) C23I N24I H24I 117.2 N25I N24I H24I 117.2 C26I N25I N24I 128(2) C26I N25I Cu10 113(2) N24I N25I Cu10 118(2) C2I N1I C6I 117.3 C2I N1I Cu9 130.5(9) C6I N1I Cu9 112.2(9) N1I C2I C3I 122.6 N1I C2I H2I 118.7 C3I C2I H2I 118.7 C4I C3I C2I 119.9 C4I C3I H3I 120.1 C2I C3I H3I 120.1 C3I C4I C5I 118.7 C3I C4I H4I 120.7 C5I C4I H4I 120.7 C6I C5I C4I 118.3 C6I C5I H5I 120.8 C4I C5I H5I 120.8 N1I C6I C5I 123.2 N1I C6I C7I 117.2 C5I C6I C7I 119.5 N8I C7I C6I 111.2(16) N8I C7I H7I 124.4 C6I C7I H7I 124.4 O11I C10I N9I 126(3) O11I C10I C12I 115(3) N9I C10I C12I 119(3) C13I C12I C17I 120.0 C13I C12I C10I 118(2) C17I C12I C10I 122(2) C14I C13I C12I 120.0 C14I C13I H13I 120.0 C12I C13I H13I 120.0 C13I C14I C15I 120.0 C13I C14I S18I 121.1(14) C15I C14I S18I 118.9(14) C16I C15I C14I 120.0 C16I C15I H15I 120.0 C14I C15I H15I 120.0 C17I C16I C15I 120.0 C17I C16I C23I 120(2) C15I C16I C23I 120(2) C16I C17I C12I 120.0 C16I C17I H17I 120.0 C12I C17I H17I 120.0 O22I C23I N24I 123(4) O22I C23I C16I 115(3) N24I C23I C16I 121(3) N25I C26I C27I 117.6(17) N25I C26I H26I 121.2 C27I C26I H26I 121.2 N32I C27I C28I 123.3 N32I C27I C26I 117.2 C28I C27I C26I 119.5 C27I C28I C29I 118.3 C27I C28I H28I 120.8 C29I C28I H28I 120.8 C30I C29I C28I 118.6 C30I C29I H29I 120.7 C28I C29I H29I 120.7 C29I C30I C31I 119.9 C29I C30I H30I 120.1 C31I C30I H30I 120.1 N32I C31I C30I 122.6 N32I C31I H31I 118.7 C30I C31I H31I 118.7 C31I N32I C27I 117.3 C31I N32I Cu10 133.3(8) C27I N32I Cu10 109.2(8) O19J S18J O20J 113.4 O19J S18J O21J 113.0 O20J S18J O21J 112.6 O19J S18J C14J 107.1(9) O20J S18J C14J 107.1(8) O21J S18J C14J 102.6(9) C23J O22J Cu11 105(2) C7J N8J N9J 116(2) C7J N8J Cu10 116(2) N9J N8J Cu10 127(2) N8J N9J C10J 139(3) N8J N9J H9J 110.4 C10J N9J H9J 110.4 C23J N24J N25J 111(3) C26J N25J N24J 124(3) C26J N25J Cu11 117(2) N24J N25J Cu11 119(2) C2J N1J C6J 117.3 C2J N1J Cu10 133.0(8) C6J N1J Cu10 109.6(8) N1J C2J C3J 122.6 N1J C2J H2J 118.7 C3J C2J H2J 118.7 C4J C3J C2J 119.8 C4J C3J H3J 120.1 C2J C3J H3J 120.1 C3J C4J C5J 118.7 C3J C4J H4J 120.7 C5J C4J H4J 120.7 C6J C5J C4J 118.3 C6J C5J H5J 120.8 C4J C5J H5J 120.8 N1J C6J C5J 123.2 N1J C6J C7J 117.2 C5J C6J C7J 119.5 N8J C7J C6J 113.4(17) N8J C7J H7J 123.3 C6J C7J H7J 123.3 O11J C10J N9J 113(3) O11J C10J C12J 114(3) N9J C10J C12J 133(3) C13J C12J C17J 120.0 C13J C12J C10J 124(2) C17J C12J C10J 116(2) C12J C13J C14J 120.0 C12J C13J H13J 120.0 C14J C13J H13J 120.0 C15J C14J C13J 120.0 C15J C14J S18J 120.4(13) C13J C14J S18J 119.6(13) C14J C15J C16J 120.0 C14J C15J H15J 120.0 C16J C15J H15J 120.0 C17J C16J C15J 120.0 C17J C16J C23J 123(2) C15J C16J C23J 117(2) C16J C17J C12J 120.0 C16J C17J H17J 120.0 C12J C17J H17J 120.0 N24J C23J O22J 132(3) N24J C23J C16J 121(3) O22J C23J C16J 108(3) N25J C26J C27J 118.2(17) N25J C26J H26J 120.9 C27J C26J H26J 120.9 N32J C27J C28J 123.3 N32J C27J C26J 117.2 C28J C27J C26J 119.5 C27J C28J C29J 118.3 C27J C28J H28J 120.8 C29J C28J H28J 120.8 C30J C29J C28J 118.6 C30J C29J H29J 120.7 C28J C29J H29J 120.7 C29J C30J C31J 119.9 C29J C30J H30J 120.1 C31J C30J H30J 120.1 N32J C31J C30J 122.6 N32J C31J H31J 118.7 C30J C31J H31J 118.7 C31J N32J C27J 117.3 C31J N32J Cu11 131.9(9) C27J N32J Cu11 110.9(9) O19K S18K O20K 113.4 O19K S18K O21K 113.0 O20K S18K O21K 112.6 O19K S18K C14K 106.2(7) O20K S18K C14K 105.7(7) O21K S18K C14K 105.0(7) C10K O11K Cu11 112.0(18) C23K O22K Cu12 112(2) C7K N8K N9K 122(2) C7K N8K Cu11 115.9(16) N9K N8K Cu11 121.6(17) C10K N9K N8K 106(2) N25K N24K C23K 105(2) C26K N25K N24K 118(2) C26K N25K Cu12 121.4(19) N24K N25K Cu12 121(2) C2K N1K C6K 117.3 C2K N1K Cu11 132.7(8) C6K N1K Cu11 110.0(8) N1K C2K C3K 122.6 N1K C2K H2K 118.7 C3K C2K H2K 118.7 C4K C3K C2K 119.9 C4K C3K H3K 120.1 C2K C3K H3K 120.1 C3K C4K C5K 118.7 C3K C4K H4K 120.7 C5K C4K H4K 120.7 C6K C5K C4K 118.3 C6K C5K H5K 120.8 C4K C5K H5K 120.8 N1K C6K C5K 123.3 N1K C6K C7K 117.2 C5K C6K C7K 119.5 N8K C7K C6K 114.2(13) N8K C7K H7K 122.9 C6K C7K H7K 122.9 O11K C10K N9K 125(3) O11K C10K C12K 121(2) N9K C10K C12K 114(2) C13K C12K C17K 120.0 C13K C12K C10K 122.0(17) C17K C12K C10K 118.0(17) C12K C13K C14K 120.0 C12K C13K H13K 120.0 C14K C13K H13K 120.0 C13K C14K C15K 120.0 C13K C14K S18K 119.6(10) C15K C14K S18K 120.4(11) C16K C15K C14K 120.0 C16K C15K H15K 120.0 C14K C15K H15K 120.0 C15K C16K C17K 120.0 C15K C16K C23K 126.5(18) C17K C16K C23K 113.5(18) C16K C17K C12K 120.0 C16K C17K H17K 120.0 C12K C17K H17K 120.0 O22K C23K N24K 125(3) O22K C23K C16K 123(3) N24K C23K C16K 112(3) N25K C26K C27K 111.6(17) N25K C26K H26K 124.2 C27K C26K H26K 124.2 N32K C27K C28K 123.2 N32K C27K C26K 117.2 C28K C27K C26K 119.5 C27K C28K C29K 118.3 C27K C28K H28K 120.8 C29K C28K H28K 120.8 C30K C29K C28K 118.7 C30K C29K H29K 120.7 C28K C29K H29K 120.7 C29K C30K C31K 119.9 C29K C30K H30K 120.1 C31K C30K H30K 120.1 N32K C31K C30K 122.6 N32K C31K H31K 118.7 C30K C31K H31K 118.7 C31K N32K C27K 117.3 C31K N32K Cu12 133.3(10) C27K N32K Cu12 109.3(10) O19L S18L O20L 113.4 O19L S18L O21L 113.0 O20L S18L O21L 112.6 O19L S18L C14L 106.3(8) O20L S18L C14L 104.2(7) O21L S18L C14L 106.4(8) C10L O11L Cu12 108(2) C23L O22L Cu9 115(2) C7L N8L N9L 119(3) C7L N8L Cu12 119(2) N9L N8L Cu12 121(2) C10L N9L N8L 109(3) N25L N24L C23L 112(3) C26L N25L N24L 119(3) C26L N25L Cu9 121(2) N24L N25L Cu9 119(2) C2L N1L C6L 117.3 C2L N1L Cu12 132.1(10) C6L N1L Cu12 109.8(10) N1L C2L C3L 122.6 N1L C2L H2L 118.7 C3L C2L H2L 118.7 C4L C3L C2L 119.9 C4L C3L H3L 120.1 C2L C3L H3L 120.1 C3L C4L C5L 118.6 C3L C4L H4L 120.7 C5L C4L H4L 120.7 C6L C5L C4L 118.3 C6L C5L H5L 120.8 C4L C5L H5L 120.8 N1L C6L C5L 123.3 N1L C6L C7L 117.2 C5L C6L C7L 119.5 N8L C7L C6L 116.6(19) N8L C7L H7L 121.7 C6L C7L H7L 121.7 O11L C10L N9L 128(3) O11L C10L C12L 115(3) N9L C10L C12L 116(3) C13L C12L C17L 120.0 C13L C12L C10L 121(2) C17L C12L C10L 119(2) C12L C13L C14L 120.0 C12L C13L H13L 120.0 C14L C13L H13L 120.0 C15L C14L C13L 120.0 C15L C14L S18L 120.0(12) C13L C14L S18L 120.0(12) C16L C15L C14L 120.0 C16L C15L H15L 120.0 C14L C15L H15L 120.0 C15L C16L C17L 120.0 C15L C16L C23L 125(2) C17L C16L C23L 115(2) C16L C17L C12L 120.0 C16L C17L H17L 120.0 C12L C17L H17L 120.0 O22L C23L C16L 123(3) O22L C23L N24L 117(3) C16L C23L N24L 120(3) N25L C26L C27L 111(2) N25L C26L H26L 124.7 C27L C26L H26L 124.7 N32L C27L C28L 123.2 N32L C27L C26L 117.2 C28L C27L C26L 119.5 C27L C28L C29L 118.3 C27L C28L H28L 120.8 C29L C28L H28L 120.8 C30L C29L C28L 118.6 C30L C29L H29L 120.7 C28L C29L H29L 120.7 C29L C30L C31L 119.9 C29L C30L H30L 120.1 C31L C30L H30L 120.1 N32L C31L C30L 122.6 N32L C31L H31L 118.7 C30L C31L H31L 118.7 C31L N32L C27L 117.3 C31L N32L Cu9 131.9(11) C27L N32L Cu9 110.8(11) O19M S18M O20M 113.4 O19M S18M O21M 113.0 O20M S18M O21M 112.6 O19M S18M C14M 107.1(7) O20M S18M C14M 105.2(6) O21M S18M C14M 104.6(7) C10M O11M Zn13 107.1(18) C23M O22M Cu14 112.9(18) C7M N8M N9M 124(2) C7M N8M Zn13 117(2) N9M N8M Zn13 118.7(18) C10M N9M N8M 111(2) C23M N24M N25M 121(2) C23M N24M H24M 119.5 N25M N24M H24M 119.5 C26M N25M N24M 120(2) C26M N25M Cu14 123.0(15) N24M N25M Cu14 116.5(17) C2M N1M C6M 117.3 C2M N1M Zn13 133.5(9) C6M N1M Zn13 108.8(9) N1M C2M C3M 122.6 N1M C2M H2M 118.7 C3M C2M H2M 118.7 C4M C3M C2M 119.9 C4M C3M H3M 120.1 C2M C3M H3M 120.1 C3M C4M C5M 118.7 C3M C4M H4M 120.7 C5M C4M H4M 120.7 C6M C5M C4M 118.3 C6M C5M H5M 120.8 C4M C5M H5M 120.8 N1M C6M C5M 123.3 N1M C6M C7M 117.2 C5M C6M C7M 119.4 N8M C7M C6M 117.2(17) N8M C7M H7M 121.4 C6M C7M H7M 121.4 O11M C10M N9M 128(3) O11M C10M C12M 119(3) N9M C10M C12M 112(2) C13M C12M C17M 120.0 C13M C12M C10M 126.8(16) C17M C12M C10M 113.2(16) C12M C13M C14M 120.0 C12M C13M H13M 120.0 C14M C13M H13M 120.0 C13M C14M C15M 120.0 C13M C14M S18M 117.7(10) C15M C14M S18M 122.2(10) C14M C15M C16M 120.0 C14M C15M H15M 120.0 C16M C15M H15M 120.0 C17M C16M C15M 120.0 C17M C16M C23M 117.9(16) C15M C16M C23M 122.0(16) C16M C17M C12M 120.0 C16M C17M H17M 120.0 C12M C17M H17M 120.0 O22M C23M N24M 117(3) O22M C23M C16M 121(3) N24M C23M C16M 121(2) N25M C26M C27M 113.6(13) N25M C26M H26M 123.2 C27M C26M H26M 123.2 N32M C27M C28M 123.3 N32M C27M C26M 117.2 C28M C27M C26M 119.4 C27M C28M C29M 118.3 C27M C28M H28M 120.8 C29M C28M H28M 120.8 C30M C29M C28M 118.7 C30M C29M H29M 120.7 C28M C29M H29M 120.7 C29M C30M C31M 119.9 C29M C30M H30M 120.1 C31M C30M H30M 120.1 N32M C31M C30M 122.5 N32M C31M H31M 118.7 C30M C31M H31M 118.7 C31M N32M C27M 117.3 C31M N32M Cu14 130.9(7) C27M N32M Cu14 111.8(7) O19N S18N O20N 113.4 O19N S18N O21N 113.0 O20N S18N O21N 112.6 O19N S18N C14N 106.7(7) O20N S18N C14N 105.9(7) O21N S18N C14N 104.4(8) C10N O11N Cu14 113.7(19) C23N O22N Zn15 110(2) C7N N8N N9N 126(2) C7N N8N Cu14 117.6(18) N9N N8N Cu14 116(2) C10N N9N N8N 112(2) C23N N24N N25N 109(2) C26N N25N N24N 122(2) C26N N25N Zn15 119.8(19) N24N N25N Zn15 118.5(18) C2N N1N C6N 117.3 C2N N1N Cu14 132.2(9) C6N N1N Cu14 110.5(9) N1N C2N C3N 122.6 N1N C2N H2N 118.7 C3N C2N H2N 118.7 C4N C3N C2N 119.9 C4N C3N H3N 120.1 C2N C3N H3N 120.1 C3N C4N C5N 118.7 C3N C4N H4N 120.7 C5N C4N H4N 120.7 C6N C5N C4N 118.3 C6N C5N H5N 120.8 C4N C5N H5N 120.8 N1N C6N C5N 123.3 N1N C6N C7N 117.2 C5N C6N C7N 119.5 N8N C7N C6N 114.1(16) N8N C7N H7N 122.9 C6N C7N H7N 122.9 O11N C10N N9N 120(3) O11N C10N C12N 122(3) N9N C10N C12N 117(3) C13N C12N C17N 120.0 C13N C12N C10N 122.8(18) C17N C12N C10N 117.2(18) C14N C13N C12N 120.0 C14N C13N H13N 120.0 C12N C13N H13N 120.0 C13N C14N C15N 120.0 C13N C14N S18N 121.8(11) C15N C14N S18N 118.2(11) C14N C15N C16N 120.0 C14N C15N H15N 120.0 C16N C15N H15N 120.0 C17N C16N C15N 120.0 C17N C16N C23N 113.0(17) C15N C16N C23N 126.9(17) C16N C17N C12N 120.0 C16N C17N H17N 120.0 C12N C17N H17N 120.0 O22N C23N N24N 128(3) O22N C23N C16N 122(3) N24N C23N C16N 110(2) N25N C26N C27N 114.0(15) N25N C26N H26N 123.0 C27N C26N H26N 123.0 N32N C27N C28N 123.3 N32N C27N C26N 117.2 C28N C27N C26N 119.5 C27N C28N C29N 118.3 C27N C28N H28N 120.8 C29N C28N H28N 120.8 C30N C29N C28N 118.7 C30N C29N H29N 120.7 C28N C29N H29N 120.7 C29N C30N C31N 119.8 C29N C30N H30N 120.1 C31N C30N H30N 120.1 N32N C31N C30N 122.6 N32N C31N H31N 118.7 C30N C31N H31N 118.7 C31N N32N C27N 117.3 C31N N32N Zn15 131.1(8) C27N N32N Zn15 111.6(8) O19O S18O O20O 113.4 O19O S18O O21O 113.0 O20O S18O O21O 112.6 O19O S18O C14O 106.3(7) O20O S18O C14O 105.5(6) O21O S18O C14O 105.0(7) C10O O11O Zn15 113.3(16) C23O O22O Zn16 114.7(17) C7O N8O N9O 122.9(19) C7O N8O Zn15 118.1(16) N9O N8O Zn15 118.7(16) N8O N9O C10O 111(2) C23O N24O N25O 110(2) C26O N25O N24O 120(2) C26O N25O Zn16 122.3(16) N24O N25O Zn16 117.8(16) C2O N1O C6O 117.3 C2O N1O Zn15 131.7(8) C6O N1O Zn15 110.9(8) N1O C2O C3O 122.6 N1O C2O H2O 118.7 C3O C2O H2O 118.7 C4O C3O C2O 119.9 C4O C3O H3O 120.1 C2O C3O H3O 120.1 C3O C4O C5O 118.7 C3O C4O H4O 120.7 C5O C4O H4O 120.7 C6O C5O C4O 118.3 C6O C5O H5O 120.8 C4O C5O H5O 120.8 N1O C6O C5O 123.3 N1O C6O C7O 117.2 C5O C6O C7O 119.4 N8O C7O C6O 114.7(14) N8O C7O H7O 122.6 C6O C7O H7O 122.6 O11O C10O N9O 123(2) O11O C10O C12O 121(2) N9O C10O C12O 116(2) C13O C12O C17O 120.0 C13O C12O C10O 125.7(14) C17O C12O C10O 114.3(14) C12O C13O C14O 120.0 C12O C13O H13O 120.0 C14O C13O H13O 120.0 C15O C14O C13O 120.0 C15O C14O S18O 119.5(9) C13O C14O S18O 120.5(9) C14O C15O C16O 120.0 C14O C15O H15O 120.0 C16O C15O H15O 120.0 C17O C16O C15O 120.0 C17O C16O C23O 115.3(15) C15O C16O C23O 124.5(15) C16O C17O C12O 120.0 C16O C17O H17O 120.0 C12O C17O H17O 120.0 O22O C23O N24O 123(3) O22O C23O C16O 120(2) N24O C23O C16O 117(2) N25O C26O C27O 111.4(14) N25O C26O H26O 124.3 C27O C26O H26O 124.3 N32O C27O C28O 123.2 N32O C27O C26O 117.2 C28O C27O C26O 119.5 C27O C28O C29O 118.3 C27O C28O H28O 120.8 C29O C28O H28O 120.8 C30O C29O C28O 118.7 C30O C29O H29O 120.7 C28O C29O H29O 120.7 C29O C30O C31O 119.8 C29O C30O H30O 120.1 C31O C30O H30O 120.1 N32O C31O C30O 122.6 N32O C31O H31O 118.7 C30O C31O H31O 118.7 C31O N32O C27O 117.3 C31O N32O Zn16 128.9(7) C27O N32O Zn16 113.4(7) O19P S18P O20P 113.4 O19P S18P O21P 113.0 O20P S18P O21P 112.6 O19P S18P C14P 106.0(8) O20P S18P C14P 104.0(7) O21P S18P C14P 107.0(8) C10P O11P Zn16 115.4(19) C23P O22P Zn13 111(2) C7P N8P N9P 117(2) C7P N8P Zn16 123.1(19) N9P N8P Zn16 120(2) C10P N9P N8P 114(3) C23P N24P N25P 110(3) C26P N25P N24P 126(2) C26P N25P Zn13 118(2) N24P N25P Zn13 116(2) C2P N1P C6P 117.3 C2P N1P Zn16 130.3(8) C6P N1P Zn16 112.3(8) N1P C2P C3P 122.6 N1P C2P H2P 118.7 C3P C2P H2P 118.7 C4P C3P C2P 119.9 C4P C3P H3P 120.1 C2P C3P H3P 120.1 C3P C4P C5P 118.7 C3P C4P H4P 120.7 C5P C4P H4P 120.7 C6P C5P C4P 118.3 C6P C5P H5P 120.8 C4P C5P H5P 120.8 N1P C6P C5P 123.2 N1P C6P C7P 117.2 C5P C6P C7P 119.5 N8P C7P C6P 112.6(16) N8P C7P H7P 123.7 C6P C7P H7P 123.7 N9P C10P O11P 118(3) N9P C10P C12P 125(3) O11P C10P C12P 117(3) C13P C12P C17P 120.0 C13P C12P C10P 119(2) C17P C12P C10P 121(2) C12P C13P C14P 120.0 C12P C13P H13P 120.0 C14P C13P H13P 120.0 C15P C14P C13P 120.0 C15P C14P S18P 118.8(13) C13P C14P S18P 121.1(13) C14P C15P C16P 120.0 C14P C15P H15P 120.0 C16P C15P H15P 120.0 C17P C16P C15P 120.0 C17P C16P C23P 114(2) C15P C16P C23P 126(2) C16P C17P C12P 120.0 C16P C17P H17P 120.0 C12P C17P H17P 120.0 O22P C23P N24P 125(3) O22P C23P C16P 118(3) N24P C23P C16P 118(3) N25P C26P C27P 114.3(18) N25P C26P H26P 122.9 C27P C26P H26P 122.9 N32P C27P C28P 123.3 N32P C27P C26P 117.2 C28P C27P C26P 119.5 C27P C28P C29P 118.3 C27P C28P H28P 120.8 C29P C28P H28P 120.8 C30P C29P C28P 118.6 C30P C29P H29P 120.7 C28P C29P H29P 120.7 C29P C30P C31P 119.9 C29P C30P H30P 120.1 C31P C30P H30P 120.1 N32P C31P C30P 122.6 N32P C31P H31P 118.7 C30P C31P H31P 118.7 C31P N32P C27P 117.3 C31P N32P Zn13 130.8(10) C27P N32P Zn13 112.0(10) O1Z Zn1Z O5Z 90.6 O1Z Zn1Z O4Z 91.7 O5Z Zn1Z O4Z 88.5 O1Z Zn1Z O3Z 91.4 O5Z Zn1Z O3Z 177.9 O4Z Zn1Z O3Z 91.2 O1Z Zn1Z O2Z 91.8 O5Z Zn1Z O2Z 92.0 O4Z Zn1Z O2Z 176.5 O3Z Zn1Z O2Z 88.1 O1Z Zn1Z O6Z 179.81(6) O5Z Zn1Z O6Z 89.2 O4Z Zn1Z O6Z 88.3 O3Z Zn1Z O6Z 88.8 O2Z Zn1Z O6Z 88.2 C1Z O1Z Zn1Z 135.9 C1Z N1Z C3Z 121.6 C1Z N1Z C2Z 121.5 C3Z N1Z C2Z 116.8 O1Z C1Z N1Z 124.4 O1Z C1Z H1Z 117.8 N1Z C1Z H1Z 117.8 N1Z C2Z H2Z1 109.5 N1Z C2Z H2Z2 109.5 H2Z1 C2Z H2Z2 109.5 N1Z C2Z H2Z3 109.5 H2Z1 C2Z H2Z3 109.5 H2Z2 C2Z H2Z3 109.5 N1Z C3Z H3Z1 109.5 N1Z C3Z H3Z2 109.5 H3Z1 C3Z H3Z2 109.5 N1Z C3Z H3Z3 109.5 H3Z1 C3Z H3Z3 109.5 H3Z2 C3Z H3Z3 109.5 N1S C1S O1S 131.1 N1S C1S H1S 114.4 O1S C1S H1S 114.4 N1S C2S H2S1 109.5 N1S C2S H2S2 109.5 H2S1 C2S H2S2 109.5 N1S C2S H2S3 109.5 H2S1 C2S H2S3 109.5 H2S2 C2S H2S3 109.5 N1S C3S H3S1 109.5 N1S C3S H3S2 109.5 H3S1 C3S H3S2 109.5 N1S C3S H3S3 109.5 H3S1 C3S H3S3 109.5 H3S2 C3S H3S3 109.5 C1S N1S C2S 119.6 C1S N1S C3S 123.4 C2S N1S C3S 117.0 O2S C4S N2S 124.1 O2S C4S H4S 117.9 N2S C4S H4S 117.9 N2S C5S H5S1 109.5 N2S C5S H5S2 109.5 H5S1 C5S H5S2 109.5 N2S C5S H5S3 109.5 H5S1 C5S H5S3 109.5 H5S2 C5S H5S3 109.5 N2S C6S H6S1 109.5 N2S C6S H6S2 109.5 H6S1 C6S H6S2 109.5 N2S C6S H6S3 109.5 H6S1 C6S H6S3 109.5 H6S2 C6S H6S3 109.5 C4S N2S C5S 121.1 C4S N2S C6S 121.9 C5S N2S C6S 117.1 O1T C1T N1T 124.1 O1T C1T H1T 117.9 N1T C1T H1T 117.9 N1T C2T H2T1 109.5 N1T C2T H2T2 109.5 H2T1 C2T H2T2 109.5 N1T C2T H2T3 109.5 H2T1 C2T H2T3 109.5 H2T2 C2T H2T3 109.5 N1T C3T H3T1 109.5 N1T C3T H3T2 109.5 H3T1 C3T H3T2 109.5 N1T C3T H3T3 109.5 H3T1 C3T H3T3 109.5 H3T2 C3T H3T3 109.5 C1T N1T C2T 121.1 C1T N1T C3T 121.8 C2T N1T C3T 117.0 O1U C1U N1U 124.1 O1U C1U H1U 118.0 N1U C1U H1U 118.0 N1U C2U H2U1 109.5 N1U C2U H2U2 109.5 H2U1 C2U H2U2 109.5 N1U C2U H2U3 109.5 H2U1 C2U H2U3 109.5 H2U2 C2U H2U3 109.5 N1U C3U H3U1 109.5 N1U C3U H3U2 109.5 H3U1 C3U H3U2 109.5 N1U C3U H3U3 109.5 H3U1 C3U H3U3 109.5 H3U2 C3U H3U3 109.5 C1U N1U C2U 121.1 C1U N1U C3U 121.8 C2U N1U C3U 117.0 O65W O16W O43W 167(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 N25D 1.98(2) Cu1 N32D 2.037(12) Cu1 O22D 2.040(16) Cu1 N8A 2.09(2) Cu1 N1A 2.254(12) Cu1 O11A 2.308(18) Cu2 N25A 1.84(2) Cu2 N8B 1.98(2) Cu2 N1B 2.015(14) Cu2 N32A 2.022(13) Cu3 N8C 1.97(2) Cu3 O11C 2.074(15) Cu3 N25B 2.08(2) Cu3 N1C 2.089(14) Cu3 N32B 2.231(14) Cu3 O22B 2.308(19) Cu4 N25C 1.99(2) Cu4 O22C 2.019(18) Cu4 N8D 2.05(2) Cu4 N32C 2.116(14) Cu4 O11D 2.276(17) Cu4 N1D 2.280(13) Zn5 N25H 1.99(2) Zn5 N8E 2.05(3) Zn5 N32H 2.144(13) Zn5 O22H 2.150(18) Zn5 O11E 2.167(19) Zn5 N1E 2.191(13) Zn6 N25E 2.06(3) Zn6 N8F 2.10(2) Zn6 O11F 2.139(17) Zn6 O22E 2.17(2) Zn6 N32E 2.188(17) Zn6 N1F 2.218(13) Cu7 N8G 1.91(2) Cu7 N1G 2.011(16) Cu7 N25F 2.01(2) Cu7 O11G 2.054(19) Cu7 N32F 2.257(14) Cu7 O22F 2.389(18) Zn8 N25G 2.06(2) Zn8 N8H 2.07(2) Zn8 O11H 2.164(17) Zn8 O22G 2.168(19) Zn8 N32G 2.169(13) Zn8 N1H 2.171(12) Cu9 N25L 1.96(3) Cu9 N8I 2.03(3) Cu9 O22L 2.07(2) Cu9 N32L 2.070(19) Cu9 O11I 2.21(2) Cu9 N1I 2.268(15) Cu10 N8J 1.94(3) Cu10 N32I 2.003(14) Cu10 N1J 2.010(16) Cu10 N25I 2.04(3) Cu11 N8K 1.95(2) Cu11 O11K 2.076(19) Cu11 N1K 2.106(14) Cu11 N25J 2.12(3) Cu11 O22J 2.20(2) Cu11 N32J 2.254(15) Cu12 N25K 1.91(3) Cu12 N8L 2.06(3) Cu12 N32K 2.065(16) Cu12 O22K 2.070(18) Cu12 O11L 2.240(19) Cu12 N1L 2.289(18) Zn13 N25P 2.04(3) Zn13 N8M 2.05(2) Zn13 O22P 2.08(2) Zn13 N32P 2.131(18) Zn13 N1M 2.165(15) Zn13 O11M 2.296(19) Cu14 N8N 1.99(2) Cu14 O11N 2.003(18) Cu14 N25M 2.06(2) Cu14 N1N 2.083(15) Cu14 N32M 2.263(14) Cu14 O22M 2.319(17) Zn15 N8O 2.04(2) Zn15 N25N 2.04(2) Zn15 N1O 2.120(15) Zn15 O11O 2.146(16) Zn15 N32N 2.187(14) Zn15 O22N 2.228(19) Zn16 N8P 2.06(2) Zn16 N25O 2.07(2) Zn16 O22O 2.088(17) Zn16 O11P 2.12(2) Zn16 N32O 2.136(12) Zn16 N1P 2.237(15) S18A O19A 1.4233 S18A O20A 1.4369 S18A O21A 1.4487 S18A C14A 1.773(8) O11A C10A 1.28(3) O22A C23A 1.25(3) N8A C7A 1.26(2) N8A N9A 1.34(2) N9A C10A 1.35(3) N9A H9A 0.8800 N24A C23A 1.35(3) N24A N25A 1.44(2) N24A H24A 0.8800 N25A C26A 1.39(3) N1A C2A 1.3353 N1A C6A 1.3459 C2A C3A 1.3718 C2A H2A 0.9500 C3A C4A 1.3599 C3A H3A 0.9500 C4A C5A 1.3892 C4A H4A 0.9500 C5A C6A 1.3699 C5A H5A 0.9500 C6A C7A 1.4866 C7A H7A 0.9500 C10A C12A 1.49(3) C12A C13A 1.3900 C12A C17A 1.3900 C13A C14A 1.3900 C13A H13A 0.9500 C14A C15A 1.3900 C15A C16A 1.3900 C15A H15A 0.9500 C16A C17A 1.3900 C16A C23A 1.51(3) C17A H17A 0.9500 C26A C27A 1.4868 C26A H26A 0.9500 C27A N32A 1.3455 C27A C28A 1.3697 C28A C29A 1.3893 C28A H28A 0.9500 C29A C30A 1.3596 C29A H29A 0.9500 C30A C31A 1.3719 C30A H30A 0.9500 C31A N32A 1.3353 C31A H31A 0.9500 S18B O19B 1.4234 S18B O20B 1.4370 S18B O21B 1.4487 S18B C14B 1.769(8) O11B C10B 1.28(3) O22B C23B 1.19(3) N8B C7B 1.26(3) N8B N9B 1.39(3) N9B C10B 1.34(3) N9B H9B 0.8800 N24B N25B 1.37(3) N24B C23B 1.41(3) N25B C26B 1.29(3) N1B C2B 1.3351 N1B C6B 1.3454 C2B C3B 1.3722 C2B H2B 0.9500 C3B C4B 1.3595 C3B H3B 0.9500 C4B C5B 1.3889 C4B H4B 0.9500 C5B C6B 1.3702 C5B H5B 0.9500 C6B C7B 1.4865 C7B H7B 0.9500 C10B C12B 1.48(3) C12B C13B 1.3900 C12B C17B 1.3900 C13B C14B 1.3900 C13B H13B 0.9500 C14B C15B 1.3900 C15B C16B 1.3900 C15B H15B 0.9500 C16B C17B 1.3900 C16B C23B 1.47(3) C17B H17B 0.9500 C26B C27B 1.4868 C26B H26B 0.9500 C27B N32B 1.3452 C27B C28B 1.3699 C28B C29B 1.3893 C28B H28B 0.9500 C29B C30B 1.3593 C29B H29B 0.9500 C30B C31B 1.3719 C30B H30B 0.9500 C31B N32B 1.3355 C31B H31B 0.9500 S18C O19C 1.4229 S18C O20C 1.4374 S18C O21C 1.4486 S18C C14C 1.766(8) O11C C10C 1.30(3) O22C C23C 1.30(3) N8C C7C 1.29(3) N8C N9C 1.39(3) N9C C10C 1.37(3) N24C C23C 1.36(3) N24C N25C 1.38(3) N25C C26C 1.30(3) N1C C2C 1.3353 N1C C6C 1.3453 C2C C3C 1.3717 C2C H2C 0.9500 C3C C4C 1.3593 C3C H3C 0.9500 C4C C5C 1.3891 C4C H4C 0.9500 C5C C6C 1.3699 C5C H5C 0.9500 C6C C7C 1.4865 C7C H7C 0.9500 C10C C12C 1.45(3) C12C C13C 1.3900 C12C C17C 1.3900 C13C C14C 1.3900 C13C H13C 0.9500 C14C C15C 1.3900 C15C C16C 1.3900 C15C H15C 0.9500 C16C C17C 1.3900 C16C C23C 1.46(3) C17C H17C 0.9500 C26C C27C 1.4864 C26C H26C 0.9500 C27C N32C 1.3456 C27C C28C 1.3700 C28C C29C 1.3890 C28C H28C 0.9500 C29C C30C 1.3597 C29C H29C 0.9500 C30C C31C 1.3719 C30C H30C 0.9500 C31C N32C 1.3350 C31C H31C 0.9500 S18D O19D 1.4235 S18D O20D 1.4371 S18D O21D 1.4487 S18D C14D 1.770(8) O11D C10D 1.28(3) O22D C23D 1.24(3) N8D C7D 1.31(2) N8D N9D 1.36(3) N9D C10D 1.32(3) N24D C23D 1.34(3) N24D N25D 1.34(2) N25D C26D 1.27(2) N1D C2D 1.3356 N1D C6D 1.3455 C2D C3D 1.3719 C2D H2D 0.9500 C3D C4D 1.3596 C3D H3D 0.9500 C4D C5D 1.3895 C4D H4D 0.9500 C5D C6D 1.3698 C5D H5D 0.9500 C6D C7D 1.4870 C7D H7D 0.9500 C10D C12D 1.53(3) C12D C13D 1.3900 C12D C17D 1.3900 C13D C14D 1.3900 C13D H13D 0.9500 C14D C15D 1.3900 C15D C16D 1.3900 C15D H15D 0.9500 C16D C17D 1.3900 C16D C23D 1.51(3) C17D H17D 0.9500 C26D C27D 1.4862 C26D H26D 0.9500 C27D N32D 1.3458 C27D C28D 1.3700 C28D C29D 1.3887 C28D H28D 0.9500 C29D C30D 1.3600 C29D H29D 0.9500 C30D C31D 1.3720 C30D H30D 0.9500 C31D N32D 1.3350 C31D H31D 0.9500 S18E O19E 1.4234 S18E O20E 1.4370 S18E O21E 1.4486 S18E C14E 1.770(8) O11E C10E 1.24(3) O22E C23E 1.28(3) N8E N9E 1.31(3) N8E C7E 1.36(3) N9E C10E 1.39(4) N24E N25E 1.34(3) N24E C23E 1.35(3) N25E C26E 1.32(3) N1E C2E 1.3352 N1E C6E 1.3459 C2E C3E 1.3722 C2E H2E 0.9500 C3E C4E 1.3599 C3E H3E 0.9500 C4E C5E 1.3890 C4E H4E 0.9500 C5E C6E 1.3701 C5E H5E 0.9500 C6E C7E 1.4866 C7E H7E 0.9500 C10E C12E 1.48(3) C12E C13E 1.3900 C12E C17E 1.3900 C13E C14E 1.3900 C13E H13E 0.9500 C14E C15E 1.3900 C15E C16E 1.3900 C15E H15E 0.9500 C16E C17E 1.3900 C16E C23E 1.45(3) C17E H17E 0.9500 C26E C27E 1.4869 C26E H26E 0.9500 C27E N32E 1.3454 C27E C28E 1.3701 C28E C29E 1.3894 C28E H28E 0.9500 C29E C30E 1.3596 C29E H29E 0.9500 C30E C31E 1.3721 C30E H30E 0.9500 C31E N32E 1.3356 C31E H31E 0.9500 S18F O19F 1.4232 S18F O20F 1.4371 S18F O21F 1.4487 S18F C14F 1.769(8) O11F C10F 1.29(3) O22F C23F 1.21(3) N8F C7F 1.29(3) N8F N9F 1.41(3) N9F C10F 1.32(3) N24F C23F 1.35(3) N24F N25F 1.37(3) N24F H24F 0.8800 N25F C26F 1.30(3) N1F C2F 1.3350 N1F C6F 1.3456 C2F C3F 1.3718 C2F H2F 0.9500 C3F C4F 1.3598 C3F H3F 0.9500 C4F C5F 1.3888 C4F H4F 0.9500 C5F C6F 1.3699 C5F H5F 0.9500 C6F C7F 1.4862 C7F H7F 0.9500 C10F C12F 1.46(3) C12F C13F 1.3900 C12F C17F 1.3900 C13F C14F 1.3900 C13F H13F 0.9500 C14F C15F 1.3900 C15F C16F 1.3900 C15F H15F 0.9500 C16F C17F 1.3900 C16F C23F 1.54(3) C17F H17F 0.9500 C26F C27F 1.4868 C26F H26F 0.9500 C27F N32F 1.3454 C27F C28F 1.3697 C28F C29F 1.3894 C28F H28F 0.9500 C29F C30F 1.3595 C29F H29F 0.9500 C30F C31F 1.3717 C30F H30F 0.9500 C31F N32F 1.3356 C31F H31F 0.9500 S18G O19G 1.4235 S18G O20G 1.4371 S18G O21G 1.4488 S18G C14G 1.761(8) O11G C10G 1.26(3) O22G C23G 1.28(3) N8G C7G 1.31(3) N8G N9G 1.35(3) N9G C10G 1.30(3) N24G C23G 1.30(3) N24G N25G 1.32(3) N25G C26G 1.36(3) N1G C2G 1.3353 N1G C6G 1.3455 C2G C3G 1.3720 C2G H2G 0.9500 C3G C4G 1.3596 C3G H3G 0.9500 C4G C5G 1.3892 C4G H4G 0.9500 C5G C6G 1.3701 C5G H5G 0.9500 C6G C7G 1.4866 C7G H7G 0.9500 C10G C12G 1.47(3) C12G C13G 1.3900 C12G C17G 1.3900 C13G C14G 1.3900 C13G H13G 0.9500 C14G C15G 1.3900 C15G C16G 1.3900 C15G H15G 0.9500 C16G C17G 1.3900 C16G C23G 1.47(3) C17G H17G 0.9500 C26G C27G 1.4866 C26G H26G 0.9500 C27G N32G 1.3456 C27G C28G 1.3702 C28G C29G 1.3891 C28G H28G 0.9500 C29G C30G 1.3598 C29G H29G 0.9500 C30G C31G 1.3723 C30G H30G 0.9500 C31G N32G 1.3351 C31G H31G 0.9500 S18H O19H 1.4234 S18H O20H 1.4371 S18H O21H 1.4484 S18H C14H 1.766(8) O11H C10H 1.28(3) O22H C23H 1.16(3) N8H C7H 1.33(3) N8H N9H 1.37(3) N9H C10H 1.23(3) N24H N25H 1.36(3) N24H C23H 1.41(3) N25H C26H 1.33(3) N1H C2H 1.3354 N1H C6H 1.3455 C2H C3H 1.3716 C2H H2H 0.9500 C3H C4H 1.3596 C3H H3H 0.9500 C4H C5H 1.3893 C4H H4H 0.9500 C5H C6H 1.3696 C5H H5H 0.9500 C6H C7H 1.4868 C7H H7H 0.9500 C10H C12H 1.56(3) C12H C13H 1.3900 C12H C17H 1.3900 C13H C14H 1.3900 C13H H13H 0.9500 C14H C15H 1.3900 C15H C16H 1.3900 C15H H15H 0.9500 C16H C17H 1.3900 C16H C23H 1.54(3) C17H H17H 0.9500 C26H C27H 1.4863 C26H H26H 0.9500 C27H N32H 1.3459 C27H C28H 1.3697 C28H C29H 1.3889 C28H H28H 0.9500 C29H C30H 1.3600 C29H H29H 0.9500 C30H C31H 1.3718 C30H H30H 0.9500 C31H N32H 1.3350 C31H H31H 0.9500 S18I O19I 1.4233 S18I O20I 1.4375 S18I O21I 1.4487 S18I C14I 1.766(9) O11I C10I 1.29(3) O22I C23I 1.27(3) N8I C7I 1.31(3) N8I N9I 1.35(3) N9I C10I 1.34(4) N24I C23I 1.34(4) N24I N25I 1.40(3) N24I H24I 0.8800 N25I C26I 1.21(3) N1I C2I 1.3352 N1I C6I 1.3453 C2I C3I 1.3718 C2I H2I 0.9500 C3I C4I 1.3592 C3I H3I 0.9500 C4I C5I 1.3891 C4I H4I 0.9500 C5I C6I 1.3698 C5I H5I 0.9500 C6I C7I 1.4865 C7I H7I 0.9500 C10I C12I 1.58(3) C12I C13I 1.3900 C12I C17I 1.3900 C13I C14I 1.3900 C13I H13I 0.9500 C14I C15I 1.3900 C15I C16I 1.3900 C15I H15I 0.9500 C16I C17I 1.3900 C16I C23I 1.49(4) C17I H17I 0.9500 C26I C27I 1.4863 C26I H26I 0.9500 C27I N32I 1.3452 C27I C28I 1.3698 C28I C29I 1.3888 C28I H28I 0.9500 C29I C30I 1.3594 C29I H29I 0.9500 C30I C31I 1.3719 C30I H30I 0.9500 C31I N32I 1.3349 C31I H31I 0.9500 S18J O19J 1.4235 S18J O20J 1.4369 S18J O21J 1.4488 S18J C14J 1.777(8) O11J C10J 1.33(3) O22J C23J 1.31(3) N8J C7J 1.30(3) N8J N9J 1.31(3) N9J C10J 1.34(4) N9J H9J 0.8800 N24J C23J 1.26(4) N24J N25J 1.29(3) N25J C26J 1.28(3) N1J C2J 1.3357 N1J C6J 1.3452 C2J C3J 1.3721 C2J H2J 0.9500 C3J C4J 1.3595 C3J H3J 0.9500 C4J C5J 1.3894 C4J H4J 0.9500 C5J C6J 1.3700 C5J H5J 0.9500 C6J C7J 1.4870 C7J H7J 0.9500 C10J C12J 1.42(4) C12J C13J 1.3900 C12J C17J 1.3900 C13J C14J 1.3900 C13J H13J 0.9500 C14J C15J 1.3900 C15J C16J 1.3900 C15J H15J 0.9500 C16J C17J 1.3900 C16J C23J 1.56(3) C17J H17J 0.9500 C26J C27J 1.4865 C26J H26J 0.9500 C27J N32J 1.3457 C27J C28J 1.3702 C28J C29J 1.3891 C28J H28J 0.9500 C29J C30J 1.3597 C29J H29J 0.9500 C30J C31J 1.3723 C30J H30J 0.9500 C31J N32J 1.3349 C31J H31J 0.9500 S18K O19K 1.4230 S18K O20K 1.4374 S18K O21K 1.4488 S18K C14K 1.770(8) O11K C10K 1.25(3) O22K C23K 1.21(3) N8K C7K 1.36(3) N8K N9K 1.37(3) N9K C10K 1.33(3) N24K N25K 1.39(3) N24K C23K 1.40(3) N25K C26K 1.26(3) N1K C2K 1.3349 N1K C6K 1.3455 C2K C3K 1.3718 C2K H2K 0.9500 C3K C4K 1.3596 C3K H3K 0.9500 C4K C5K 1.3888 C4K H4K 0.9500 C5K C6K 1.3698 C5K H5K 0.9500 C6K C7K 1.4862 C7K H7K 0.9500 C10K C12K 1.47(3) C12K C13K 1.3900 C12K C17K 1.3900 C13K C14K 1.3900 C13K H13K 0.9500 C14K C15K 1.3900 C15K C16K 1.3900 C15K H15K 0.9500 C16K C17K 1.3900 C16K C23K 1.52(3) C17K H17K 0.9500 C26K C27K 1.4866 C26K H26K 0.9500 C27K N32K 1.3453 C27K C28K 1.3698 C28K C29K 1.3891 C28K H28K 0.9500 C29K C30K 1.3593 C29K H29K 0.9500 C30K C31K 1.3718 C30K H30K 0.9500 C31K N32K 1.3353 C31K H31K 0.9500 S18L O19L 1.4233 S18L O20L 1.4371 S18L O21L 1.4489 S18L C14L 1.763(8) O11L C10L 1.28(3) O22L C23L 1.31(3) N8L C7L 1.32(3) N8L N9L 1.35(3) N9L C10L 1.35(4) N24L N25L 1.38(3) N24L C23L 1.41(3) N25L C26L 1.27(3) N1L C2L 1.3351 N1L C6L 1.3454 C2L C3L 1.3723 C2L H2L 0.9500 C3L C4L 1.3595 C3L H3L 0.9500 C4L C5L 1.3890 C4L H4L 0.9500 C5L C6L 1.3702 C5L H5L 0.9500 C6L C7L 1.4865 C7L H7L 0.9500 C10L C12L 1.54(3) C12L C13L 1.3900 C12L C17L 1.3900 C13L C14L 1.3900 C13L H13L 0.9500 C14L C15L 1.3900 C15L C16L 1.3900 C15L H15L 0.9500 C16L C17L 1.3900 C16L C23L 1.40(4) C17L H17L 0.9500 C26L C27L 1.4867 C26L H26L 0.9500 C27L N32L 1.3453 C27L C28L 1.3701 C28L C29L 1.3893 C28L H28L 0.9500 C29L C30L 1.3593 C29L H29L 0.9500 C30L C31L 1.3722 C30L H30L 0.9500 C31L N32L 1.3356 C31L H31L 0.9500 S18M O19M 1.4231 S18M O20M 1.4375 S18M O21M 1.4486 S18M C14M 1.769(8) O11M C10M 1.22(3) O22M C23M 1.26(3) N8M C7M 1.23(3) N8M N9M 1.38(3) N9M C10M 1.34(3) N24M C23M 1.30(3) N24M N25M 1.36(2) N24M H24M 0.8800 N25M C26M 1.29(3) N1M C2M 1.3352 N1M C6M 1.3456 C2M C3M 1.3718 C2M H2M 0.9500 C3M C4M 1.3596 C3M H3M 0.9500 C4M C5M 1.3893 C4M H4M 0.9500 C5M C6M 1.3696 C5M H5M 0.9500 C6M C7M 1.4866 C7M H7M 0.9500 C10M C12M 1.57(3) C12M C13M 1.3900 C12M C17M 1.3900 C13M C14M 1.3900 C13M H13M 0.9500 C14M C15M 1.3900 C15M C16M 1.3900 C15M H15M 0.9500 C16M C17M 1.3900 C16M C23M 1.45(3) C17M H17M 0.9500 C26M C27M 1.4863 C26M H26M 0.9500 C27M N32M 1.3457 C27M C28M 1.3698 C28M C29M 1.3888 C28M H28M 0.9500 C29M C30M 1.3598 C29M H29M 0.9500 C30M C31M 1.3717 C30M H30M 0.9500 C31M N32M 1.3351 C31M H31M 0.9500 S18N O19N 1.4232 S18N O20N 1.4368 S18N O21N 1.4491 S18N C14N 1.783(8) O11N C10N 1.31(3) O22N C23N 1.19(3) N8N C7N 1.29(3) N8N N9N 1.37(3) N9N C10N 1.32(3) N24N C23N 1.35(3) N24N N25N 1.40(3) N25N C26N 1.30(3) N1N C2N 1.3351 N1N C6N 1.3457 C2N C3N 1.3722 C2N H2N 0.9500 C3N C4N 1.3598 C3N H3N 0.9500 C4N C5N 1.3891 C4N H4N 0.9500 C5N C6N 1.3702 C5N H5N 0.9500 C6N C7N 1.4867 C7N H7N 0.9500 C10N C12N 1.45(3) C12N C13N 1.3900 C12N C17N 1.3900 C13N C14N 1.3900 C13N H13N 0.9500 C14N C15N 1.3900 C15N C16N 1.3900 C15N H15N 0.9500 C16N C17N 1.3900 C16N C23N 1.54(3) C17N H17N 0.9500 C26N C27N 1.4868 C26N H26N 0.9500 C27N N32N 1.3456 C27N C28N 1.3702 C28N C29N 1.3895 C28N H28N 0.9500 C29N C30N 1.3596 C29N H29N 0.9500 C30N C31N 1.3723 C30N H30N 0.9500 C31N N32N 1.3355 C31N H31N 0.9500 S18O O19O 1.4232 S18O O20O 1.4375 S18O O21O 1.4486 S18O C14O 1.769(8) O11O C10O 1.23(2) O22O C23O 1.29(3) N8O C7O 1.26(3) N8O N9O 1.35(2) N9O C10O 1.37(3) N24O C23O 1.34(3) N24O N25O 1.40(3) N25O C26O 1.27(3) N1O C2O 1.3348 N1O C6O 1.3456 C2O C3O 1.3718 C2O H2O 0.9500 C3O C4O 1.3596 C3O H3O 0.9500 C4O C5O 1.3890 C4O H4O 0.9500 C5O C6O 1.3696 C5O H5O 0.9500 C6O C7O 1.4862 C7O H7O 0.9500 C10O C12O 1.48(3) C12O C13O 1.3900 C12O C17O 1.3900 C13O C14O 1.3900 C13O H13O 0.9500 C14O C15O 1.3900 C15O C16O 1.3900 C15O H15O 0.9500 C16O C17O 1.3900 C16O C23O 1.51(3) C17O H17O 0.9500 C26O C27O 1.4865 C26O H26O 0.9500 C27O N32O 1.3454 C27O C28O 1.3695 C28O C29O 1.3892 C28O H28O 0.9500 C29O C30O 1.3594 C29O H29O 0.9500 C30O C31O 1.3716 C30O H30O 0.9500 C31O N32O 1.3353 C31O H31O 0.9500 S18P O19P 1.4233 S18P O20P 1.4371 S18P O21P 1.4490 S18P C14P 1.762(8) O11P C10P 1.36(3) O22P C23P 1.25(3) N8P C7P 1.29(3) N8P N9P 1.36(3) N9P C10P 1.27(3) N24P C23P 1.36(4) N24P N25P 1.37(3) N25P C26P 1.31(3) N1P C2P 1.3355 N1P C6P 1.3454 C2P C3P 1.3721 C2P H2P 0.9500 C3P C4P 1.3595 C3P H3P 0.9500 C4P C5P 1.3894 C4P H4P 0.9500 C5P C6P 1.3701 C5P H5P 0.9500 C6P C7P 1.4869 C7P H7P 0.9500 C10P C12P 1.46(3) C12P C13P 1.3900 C12P C17P 1.3900 C13P C14P 1.3900 C13P H13P 0.9500 C14P C15P 1.3900 C15P C16P 1.3900 C15P H15P 0.9500 C16P C17P 1.3900 C16P C23P 1.52(3) C17P H17P 0.9500 C26P C27P 1.4863 C26P H26P 0.9500 C27P N32P 1.3457 C27P C28P 1.3703 C28P C29P 1.3891 C28P H28P 0.9500 C29P C30P 1.3597 C29P H29P 0.9500 C30P C31P 1.3722 C30P H30P 0.9500 C31P N32P 1.3351 C31P H31P 0.9500 Zn1Z O1Z 2.0354 Zn1Z O5Z 2.0505 Zn1Z O4Z 2.0530 Zn1Z O3Z 2.0534 Zn1Z O2Z 2.0571 Zn1Z O6Z 2.0653 O1Z C1Z 1.2509 N1Z C1Z 1.3164 N1Z C3Z 1.4569 N1Z C2Z 1.4574 C1Z H1Z 0.9500 C2Z H2Z1 0.9800 C2Z H2Z2 0.9800 C2Z H2Z3 0.9800 C3Z H3Z1 0.9800 C3Z H3Z2 0.9800 C3Z H3Z3 0.9800 C1S N1S 1.1976 C1S O1S 1.2916 C1S H1S 0.9500 C2S N1S 1.4524 C2S H2S1 0.9800 C2S H2S2 0.9800 C2S H2S3 0.9800 C3S N1S 1.4557 C3S H3S1 0.9800 C3S H3S2 0.9800 C3S H3S3 0.9800 C4S O2S 1.2408 C4S N2S 1.3242 C4S H4S 0.9500 C5S N2S 1.4523 C5S H5S1 0.9800 C5S H5S2 0.9800 C5S H5S3 0.9800 C6S N2S 1.4559 C6S H6S1 0.9800 C6S H6S2 0.9800 C6S H6S3 0.9800 C1T O1T 1.2412 C1T N1T 1.3236 C1T H1T 0.9500 C2T N1T 1.4516 C2T H2T1 0.9800 C2T H2T2 0.9800 C2T H2T3 0.9800 C3T N1T 1.4559 C3T H3T1 0.9800 C3T H3T2 0.9800 C3T H3T3 0.9800 C1U O1U 1.2405 C1U N1U 1.3239 C1U H1U 0.9500 C2U N1U 1.4522 C2U H2U1 0.9800 C2U H2U2 0.9800 C2U H2U3 0.9800 C3U N1U 1.4555 C3U H3U1 0.9800 C3U H3U2 0.9800 C3U H3U3 0.9800 O16W O65W 1.18(7) O16W O43W 1.78(6) O25W O45W 0.98(6) O35W O41W 1.19(5) O42W O48W 1.73(9) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C7A N8A N9A C10A -177.7(18) Cu1 N8A N9A C10A -1(2) C23A N24A N25A C26A 4(3) C23A N24A N25A Cu2 -178(2) N8B Cu2 N25A C26A 144.1(16) N1B Cu2 N25A C26A -100.5(17) N32A Cu2 N25A C26A 4.2(15) N8B Cu2 N25A N24A -34(3) N1B Cu2 N25A N24A 82(2) N32A Cu2 N25A N24A -174(2) C6A N1A C2A C3A 2.6 Cu1 N1A C2A C3A -177.5(10) N1A C2A C3A C4A -2.7 C2A C3A C4A C5A 1.5 C3A C4A C5A C6A -0.5 C2A N1A C6A C5A -1.6 Cu1 N1A C6A C5A 178.5(8) C2A N1A C6A C7A -178.6 Cu1 N1A C6A C7A 1.5(8) C4A C5A C6A N1A 0.5 C4A C5A C6A C7A 177.5 N9A N8A C7A C6A 177.8(14) Cu1 N8A C7A C6A 0.7(19) N1A C6A C7A N8A -1.5(15) C5A C6A C7A N8A -178.7(15) Cu1 O11A C10A N9A -8(2) Cu1 O11A C10A C12A 178.8(6) N8A N9A C10A O11A 7(3) N8A N9A C10A C12A 179.1(13) O11A C10A C12A C13A -179.5(14) N9A C10A C12A C13A 7.8(15) O11A C10A C12A C17A -0.1(14) N9A C10A C12A C17A -172.8(15) C17A C12A C13A C14A 0.0 C10A C12A C13A C14A 179.3(4) C12A C13A C14A C15A 0.0 C12A C13A C14A S18A 174.9(8) O19A S18A C14A C15A -147.3(7) O20A S18A C14A C15A 92.1(8) O21A S18A C14A C15A -26.7(8) O19A S18A C14A C13A 37.7(8) O20A S18A C14A C13A -82.8(8) O21A S18A C14A C13A 158.3(8) C13A C14A C15A C16A 0.0 S18A C14A C15A C16A -175.0(8) C14A C15A C16A C17A 0.0 C14A C15A C16A C23A 176.7(12) C15A C16A C17A C12A 0.0 C23A C16A C17A C12A -176.3(13) C13A C12A C17A C16A 0.0 C10A C12A C17A C16A -179.4(4) N25A N24A C23A O22A 1(4) N25A N24A C23A C16A 178.2(18) C17A C16A C23A O22A 158(2) C15A C16A C23A O22A -19(3) C17A C16A C23A N24A -20(2) C15A C16A C23A N24A 163.9(17) N24A N25A C26A C27A 178.1(13) Cu2 N25A C26A C27A -0.2(19) N25A C26A C27A N32A -6.7(14) N25A C26A C27A C28A 176.1(14) N32A C27A C28A C29A 0.5 C26A C27A C28A C29A 177.5 C27A C28A C29A C30A -0.5 C28A C29A C30A C31A 1.5 C29A C30A C31A N32A -2.7 C30A C31A N32A C27A 2.6 C30A C31A N32A Cu2 172.1(10) C28A C27A N32A C31A -1.6 C26A C27A N32A C31A -178.6 C28A C27A N32A Cu2 -173.3(8) C26A C27A N32A Cu2 9.7(8) C7B N8B N9B C10B 28(4) Cu2 N8B N9B C10B -154(2) C23B N24B N25B C26B 179(2) C23B N24B N25B Cu3 -3(3) C6B N1B C2B C3B 2.7 Cu2 N1B C2B C3B 173.6(11) N1B C2B C3B C4B -2.7 C2B C3B C4B C5B 1.5 C3B C4B C5B C6B -0.5 C2B N1B C6B C5B -1.6 Cu2 N1B C6B C5B -174.5(9) C2B N1B C6B C7B -178.6 Cu2 N1B C6B C7B 8.4(9) C4B C5B C6B N1B 0.5 C4B C5B C6B C7B 177.5 N9B N8B C7B C6B 177.3(15) Cu2 N8B C7B C6B -1(2) N1B C6B C7B N8B -5.5(17) C5B C6B C7B N8B 177.3(17) N8B N9B C10B O11B -3(4) N8B N9B C10B C12B 175.7(18) O11B C10B C12B C13B -25(2) N9B C10B C12B C13B 155.9(18) O11B C10B C12B C17B 154(2) N9B C10B C12B C17B -24.5(19) C17B C12B C13B C14B 0.0 C10B C12B C13B C14B 179.6(4) C12B C13B C14B C15B 0.0 C12B C13B C14B S18B 179.5(8) O19B S18B C14B C13B -153.5(11) O20B S18B C14B C13B 86.2(11) O21B S18B C14B C13B -33.3(12) O19B S18B C14B C15B 26.0(12) O20B S18B C14B C15B -94.3(11) O21B S18B C14B C15B 146.2(11) C13B C14B C15B C16B 0.0 S18B C14B C15B C16B -179.5(8) C14B C15B C16B C17B 0.0 C14B C15B C16B C23B 177.7(12) C15B C16B C17B C12B 0.0 C23B C16B C17B C12B -178.0(11) C13B C12B C17B C16B 0.0 C10B C12B C17B C16B -179.6(4) Cu3 O22B C23B N24B -2(3) Cu3 O22B C23B C16B 178.3(13) N25B N24B C23B O22B 4(3) N25B N24B C23B C16B -176.9(17) C17B C16B C23B O22B 11(3) C15B C16B C23B O22B -167.0(18) C17B C16B C23B N24B -168.6(14) C15B C16B C23B N24B 14(2) N24B N25B C26B C27B 179.3(17) Cu3 N25B C26B C27B 2(2) N25B C26B C27B N32B -3.5(16) N25B C26B C27B C28B 179.3(16) N32B C27B C28B C29B 0.5 C26B C27B C28B C29B 177.5 C27B C28B C29B C30B -0.5 C28B C29B C30B C31B 1.5 C29B C30B C31B N32B -2.7 C30B C31B N32B C27B 2.6 C30B C31B N32B Cu3 180.0(10) C28B C27B N32B C31B -1.6 C26B C27B N32B C31B -178.6 C28B C27B N32B Cu3 -179.5(8) C26B C27B N32B Cu3 3.4(8) C7C N8C N9C C10C -179(2) Cu3 N8C N9C C10C -6(3) C23C N24C N25C C26C 177(2) C23C N24C N25C Cu4 1(3) C6C N1C C2C C3C 2.6 Cu3 N1C C2C C3C 179.3(13) N1C C2C C3C C4C -2.7 C2C C3C C4C C5C 1.5 C3C C4C C5C C6C -0.5 C2C N1C C6C C5C -1.6 Cu3 N1C C6C C5C -178.9(10) C2C N1C C6C C7C -178.6 Cu3 N1C C6C C7C 4.1(10) C4C C5C C6C N1C 0.5 C4C C5C C6C C7C 177.5 N9C N8C C7C C6C -178.1(17) Cu3 N8C C7C C6C 10(2) N1C C6C C7C N8C -8.8(17) C5C C6C C7C N8C 174.1(17) Cu3 O11C C10C N9C 3(3) Cu3 O11C C10C C12C -177.6(8) N8C N9C C10C O11C 2(3) N8C N9C C10C C12C -177.3(14) O11C C10C C12C C13C 164.0(15) N9C C10C C12C C13C -16.8(17) O11C C10C C12C C17C -15.9(16) N9C C10C C12C C17C 163.2(17) C17C C12C C13C C14C 0.0 C10C C12C C13C C14C -180.0(4) C12C C13C C14C C15C 0.0 C12C C13C C14C S18C 179.6(8) O19C S18C C14C C15C -154.7(9) O20C S18C C14C C15C 84.6(9) O21C S18C C14C C15C -34.4(9) O19C S18C C14C C13C 25.6(10) O20C S18C C14C C13C -95.1(10) O21C S18C C14C C13C 146.0(9) C13C C14C C15C C16C 0.0 S18C C14C C15C C16C -179.6(8) C14C C15C C16C C17C 0.0 C14C C15C C16C C23C -179.4(13) C15C C16C C17C C12C 0.0 C23C C16C C17C C12C 179.4(12) C13C C12C C17C C16C 0.0 C10C C12C C17C C16C 180.0(4) Cu4 O22C C23C N24C -6(3) Cu4 O22C C23C C16C 177.6(13) N25C N24C C23C O22C 3(3) N25C N24C C23C C16C -179.7(17) C17C C16C C23C O22C -2(2) C15C C16C C23C O22C 177.5(17) C17C C16C C23C N24C -178.7(15) C15C C16C C23C N24C 1(2) N24C N25C C26C C27C 179.0(17) Cu4 N25C C26C C27C -4(2) N25C C26C C27C N32C 2.8(17) N25C C26C C27C C28C -174.3(17) N32C C27C C28C C29C 0.5 C26C C27C C28C C29C 177.5 C27C C28C C29C C30C -0.5 C28C C29C C30C C31C 1.5 C29C C30C C31C N32C -2.7 C30C C31C N32C C27C 2.6 C30C C31C N32C Cu4 -175.5(12) C28C C27C N32C C31C -1.6 C26C C27C N32C C31C -178.6 C28C C27C N32C Cu4 176.9(9) C26C C27C N32C Cu4 -0.1(9) C7D N8D N9D C10D -170.5(19) Cu4 N8D N9D C10D 0(3) C23D N24D N25D C26D -178(2) C23D N24D N25D Cu1 -6(3) C6D N1D C2D C3D 2.6 Cu4 N1D C2D C3D -161.9(11) N1D C2D C3D C4D -2.7 C2D C3D C4D C5D 1.5 C3D C4D C5D C6D -0.5 C2D N1D C6D C5D -1.6 Cu4 N1D C6D C5D 166.7(8) C2D N1D C6D C7D -178.6 Cu4 N1D C6D C7D -10.4(8) C4D C5D C6D N1D 0.5 C4D C5D C6D C7D 177.5 N9D N8D C7D C6D -177.2(16) Cu4 N8D C7D C6D 11.8(19) N1D C6D C7D N8D 0.3(16) C5D C6D C7D N8D -176.9(16) Cu4 O11D C10D N9D -4(2) Cu4 O11D C10D C12D 178.8(7) N8D N9D C10D O11D 3(3) N8D N9D C10D C12D -179.9(14) O11D C10D C12D C13D -165.0(15) N9D C10D C12D C13D 17.6(15) O11D C10D C12D C17D 15.2(16) N9D C10D C12D C17D -162.1(15) C17D C12D C13D C14D 0.0 C10D C12D C13D C14D -179.7(4) C12D C13D C14D C15D 0.0 C12D C13D C14D S18D -177.2(8) O19D S18D C14D C15D 34.6(9) O20D S18D C14D C15D -85.6(9) O21D S18D C14D C15D 154.9(8) O19D S18D C14D C13D -148.2(8) O20D S18D C14D C13D 91.6(9) O21D S18D C14D C13D -27.9(9) C13D C14D C15D C16D 0.0 S18D C14D C15D C16D 177.2(8) C14D C15D C16D C17D 0.0 C14D C15D C16D C23D 179.6(13) C15D C16D C17D C12D 0.0 C23D C16D C17D C12D -179.6(12) C13D C12D C17D C16D 0.0 C10D C12D C17D C16D 179.7(4) Cu1 O22D C23D N24D 4(3) Cu1 O22D C23D C16D 179.7(12) N25D N24D C23D O22D 1(4) N25D N24D C23D C16D -174.9(16) C15D C16D C23D O22D 171.6(17) C17D C16D C23D O22D -9(2) C15D C16D C23D N24D -12(2) C17D C16D C23D N24D 167.6(17) N24D N25D C26D C27D -179.1(18) Cu1 N25D C26D C27D 9(2) N25D C26D C27D N32D -9.0(16) N25D C26D C27D C28D 173.8(16) N32D C27D C28D C29D 0.5 C26D C27D C28D C29D 177.5 C27D C28D C29D C30D -0.5 C28D C29D C30D C31D 1.5 C29D C30D C31D N32D -2.7 C30D C31D N32D C27D 2.6 C30D C31D N32D Cu1 178.1(11) C28D C27D N32D C31D -1.6 C26D C27D N32D C31D -178.6 C28D C27D N32D Cu1 -177.9(9) C26D C27D N32D Cu1 5.0(9) C7E N8E N9E C10E 170(2) Zn5 N8E N9E C10E -13(3) C23E N24E N25E C26E -180(2) C23E N24E N25E Zn6 4(3) C6E N1E C2E C3E 2.6 Zn5 N1E C2E C3E 172.9(11) N1E C2E C3E C4E -2.7 C2E C3E C4E C5E 1.5 C3E C4E C5E C6E -0.5 C2E N1E C6E C5E -1.6 Zn5 N1E C6E C5E -173.9(9) C2E N1E C6E C7E -178.6 Zn5 N1E C6E C7E 9.1(8) C4E C5E C6E N1E 0.5 C4E C5E C6E C7E 177.5 N9E N8E C7E C6E -174.8(18) Zn5 N8E C7E C6E 8(2) N1E C6E C7E N8E -11.6(17) C5E C6E C7E N8E 171.2(17) Zn5 O11E C10E N9E 4(3) Zn5 O11E C10E C12E -170.2(8) N8E N9E C10E O11E 4(3) N8E N9E C10E C12E 179.5(15) O11E C10E C12E C13E 171.1(17) N9E C10E C12E C13E -4.0(16) O11E C10E C12E C17E -9.3(18) N9E C10E C12E C17E 175.6(15) C17E C12E C13E C14E 0.0 C10E C12E C13E C14E 179.5(4) C12E C13E C14E C15E 0.0 C12E C13E C14E S18E -179.4(8) O19E S18E C14E C15E 16.0(11) O20E S18E C14E C15E -105.2(11) O21E S18E C14E C15E 136.3(11) O19E S18E C14E C13E -164.6(10) O20E S18E C14E C13E 74.2(10) O21E S18E C14E C13E -44.3(11) C13E C14E C15E C16E 0.0 S18E C14E C15E C16E 179.4(8) C14E C15E C16E C17E 0.0 C14E C15E C16E C23E 176.2(14) C15E C16E C17E C12E 0.0 C23E C16E C17E C12E -176.5(13) C13E C12E C17E C16E 0.0 C10E C12E C17E C16E -179.6(4) Zn6 O22E C23E N24E 5(3) Zn6 O22E C23E C16E -179.8(12) N25E N24E C23E O22E -6(4) N25E N24E C23E C16E 178.9(19) C17E C16E C23E O22E 6(2) C15E C16E C23E O22E -170.4(16) C17E C16E C23E N24E -178.5(17) C15E C16E C23E N24E 5(2) N24E N25E C26E C27E -173.8(19) Zn6 N25E C26E C27E 3(2) N25E C26E C27E N32E -4.8(19) N25E C26E C27E C28E 178.1(19) N32E C27E C28E C29E 0.5 C26E C27E C28E C29E 177.5 C27E C28E C29E C30E -0.5 C28E C29E C30E C31E 1.5 C29E C30E C31E N32E -2.7 C30E C31E N32E C27E 2.6 C30E C31E N32E Zn6 179.2(13) C28E C27E N32E C31E -1.6 C26E C27E N32E C31E -178.6 C28E C27E N32E Zn6 -178.8(10) C26E C27E N32E Zn6 4.1(10) C7F N8F N9F C10F -179(2) Zn6 N8F N9F C10F 3(3) C23F N24F N25F C26F 174(2) C23F N24F N25F Cu7 -8(3) C6F N1F C2F C3F 2.6 Zn6 N1F C2F C3F 179.2(12) N1F C2F C3F C4F -2.7 C2F C3F C4F C5F 1.5 C3F C4F C5F C6F -0.4 C2F N1F C6F C5F -1.6 Zn6 N1F C6F C5F -178.7(9) C2F N1F C6F C7F -178.6 Zn6 N1F C6F C7F 4.2(9) C4F C5F C6F N1F 0.5 C4F C5F C6F C7F 177.5 N9F N8F C7F C6F -179.5(19) Zn6 N8F C7F C6F -2(2) N1F C6F C7F N8F -1.9(18) C5F C6F C7F N8F -179.1(18) Zn6 O11F C10F N9F -1(3) Zn6 O11F C10F C12F 179.3(8) N8F N9F C10F O11F -1(4) N8F N9F C10F C12F 178.2(15) O11F C10F C12F C13F -165.9(16) N9F C10F C12F C13F 14.8(18) O11F C10F C12F C17F 14.1(17) N9F C10F C12F C17F -165.2(18) C17F C12F C13F C14F 0.0 C10F C12F C13F C14F 180.0(4) C12F C13F C14F C15F 0.0 C12F C13F C14F S18F 180.0(8) O19F S18F C14F C15F 41.8(8) O20F S18F C14F C15F -78.3(8) O21F S18F C14F C15F 162.2(8) O19F S18F C14F C13F -138.2(8) O20F S18F C14F C13F 101.7(8) O21F S18F C14F C13F -17.7(9) C13F C14F C15F C16F 0.0 S18F C14F C15F C16F -180.0(8) C14F C15F C16F C17F 0.0 C14F C15F C16F C23F -179.9(12) C15F C16F C17F C12F 0.0 C23F C16F C17F C12F 179.9(11) C13F C12F C17F C16F 0.0 C10F C12F C17F C16F -180.0(4) Cu7 O22F C23F N24F 0(3) Cu7 O22F C23F C16F -173.2(13) N25F N24F C23F O22F 5(4) N25F N24F C23F C16F 178.8(17) C15F C16F C23F O22F 168.1(18) C17F C16F C23F O22F -12(3) C15F C16F C23F N24F -6(2) C17F C16F C23F N24F 174.4(15) N24F N25F C26F C27F -173.5(16) Cu7 N25F C26F C27F 10(2) N25F C26F C27F N32F -11.2(16) N25F C26F C27F C28F 171.6(16) N32F C27F C28F C29F 0.5 C26F C27F C28F C29F 177.5 C27F C28F C29F C30F -0.5 C28F C29F C30F C31F 1.5 C29F C30F C31F N32F -2.7 C30F C31F N32F C27F 2.6 C30F C31F N32F Cu7 174.5(11) C28F C27F N32F C31F -1.6 C26F C27F N32F C31F -178.6 C28F C27F N32F Cu7 -175.1(9) C26F C27F N32F Cu7 7.9(9) C7G N8G N9G C10G -179(2) Cu7 N8G N9G C10G -1(3) C23G N24G N25G C26G -177(2) C23G N24G N25G Zn8 1(3) C6G N1G C2G C3G 2.6 Cu7 N1G C2G C3G 179.8(13) N1G C2G C3G C4G -2.7 C2G C3G C4G C5G 1.5 C3G C4G C5G C6G -0.5 C2G N1G C6G C5G -1.6 Cu7 N1G C6G C5G -179.3(11) C2G N1G C6G C7G -178.6 Cu7 N1G C6G C7G 3.7(11) C4G C5G C6G N1G 0.5 C4G C5G C6G C7G 177.5 N9G N8G C7G C6G -177.0(19) Cu7 N8G C7G C6G 5(2) N1G C6G C7G N8G -5.7(17) C5G C6G C7G N8G 177.2(17) Cu7 O11G C10G N9G 12(3) Cu7 O11G C10G C12G -177.0(7) N8G N9G C10G O11G -8(3) N8G N9G C10G C12G -178.1(15) O11G C10G C12G C13G -165.2(15) N9G C10G C12G C13G 6.2(18) O11G C10G C12G C17G 15.0(15) N9G C10G C12G C17G -173.6(18) C17G C12G C13G C14G 0.0 C10G C12G C13G C14G -179.8(4) C12G C13G C14G C15G 0.0 C12G C13G C14G S18G -177.5(8) O19G S18G C14G C15G 58.9(10) O20G S18G C14G C15G -61.2(10) O21G S18G C14G C15G 179.2(9) O19G S18G C14G C13G -123.6(10) O20G S18G C14G C13G 116.3(10) O21G S18G C14G C13G -3.2(10) C13G C14G C15G C16G 0.0 S18G C14G C15G C16G 177.6(8) C14G C15G C16G C17G 0.0 C14G C15G C16G C23G -178.7(13) C15G C16G C17G C12G 0.0 C23G C16G C17G C12G 178.7(13) C13G C12G C17G C16G 0.0 C10G C12G C17G C16G 179.8(4) Zn8 O22G C23G N24G 0(3) Zn8 O22G C23G C16G -177.0(13) N25G N24G C23G O22G -1(4) N25G N24G C23G C16G 176.7(17) C15G C16G C23G O22G 163.6(18) C17G C16G C23G O22G -15(3) C15G C16G C23G N24G -14(3) C17G C16G C23G N24G 167.4(18) N24G N25G C26G C27G 175.7(15) Zn8 N25G C26G C27G -2.7(19) N25G C26G C27G N32G -5.0(15) N25G C26G C27G C28G 177.8(15) N32G C27G C28G C29G 0.5 C26G C27G C28G C29G 177.5 C27G C28G C29G C30G -0.5 C28G C29G C30G C31G 1.5 C29G C30G C31G N32G -2.7 C30G C31G N32G C27G 2.6 C30G C31G N32G Zn8 172.7(10) C28G C27G N32G C31G -1.6 C26G C27G N32G C31G -178.6 C28G C27G N32G Zn8 -173.3(8) C26G C27G N32G Zn8 9.7(8) C7H N8H N9H C10H 178.4(18) Zn8 N8H N9H C10H -7(3) C23H N24H N25H C26H 178.0(19) C23H N24H N25H Zn5 2(2) C6H N1H C2H C3H 2.6 Zn8 N1H C2H C3H 178.5(9) N1H C2H C3H C4H -2.7 C2H C3H C4H C5H 1.5 C3H C4H C5H C6H -0.4 C2H N1H C6H C5H -1.6 Zn8 N1H C6H C5H -178.1(8) C2H N1H C6H C7H -178.6 Zn8 N1H C6H C7H 4.9(8) C4H C5H C6H N1H 0.5 C4H C5H C6H C7H 177.5 N9H N8H C7H C6H 176.9(15) Zn8 N8H C7H C6H 1.9(18) N1H C6H C7H N8H -4.5(14) C5H C6H C7H N8H 178.3(14) N8H N9H C10H O11H 12(3) N8H N9H C10H C12H 178.6(12) Zn8 O11H C10H N9H -11(3) Zn8 O11H C10H C12H -177.4(7) N9H C10H C12H C13H 0.8(17) O11H C10H C12H C13H 169.2(15) N9H C10H C12H C17H -179.1(17) O11H C10H C12H C17H -10.7(15) C17H C12H C13H C14H 0.0 C10H C12H C13H C14H -179.9(4) C12H C13H C14H C15H 0.0 C12H C13H C14H S18H 179.3(8) O19H S18H C14H C15H 51.0(9) O20H S18H C14H C15H -70.0(9) O21H S18H C14H C15H 170.8(9) O19H S18H C14H C13H -128.3(9) O20H S18H C14H C13H 110.6(9) O21H S18H C14H C13H -8.5(10) C13H C14H C15H C16H 0.0 S18H C14H C15H C16H -179.4(8) C14H C15H C16H C17H 0.0 C14H C15H C16H C23H 180.0(13) C15H C16H C17H C12H 0.0 C23H C16H C17H C12H 180.0(11) C13H C12H C17H C16H 0.0 C10H C12H C17H C16H 179.9(3) Zn5 O22H C23H N24H -1(3) Zn5 O22H C23H C16H 179.1(12) N25H N24H C23H O22H -1(3) N25H N24H C23H C16H 179.2(16) C15H C16H C23H O22H -175.1(19) C17H C16H C23H O22H 5(3) C15H C16H C23H N24H 5(2) C17H C16H C23H N24H -174.9(15) N24H N25H C26H C27H -175.9(16) Zn5 N25H C26H C27H 0(2) N25H C26H C27H N32H -0.5(15) N25H C26H C27H C28H -177.7(15) N32H C27H C28H C29H 0.5 C26H C27H C28H C29H 177.5 C27H C28H C29H C30H -0.5 C28H C29H C30H C31H 1.5 C29H C30H C31H N32H -2.7 C30H C31H N32H C27H 2.6 C30H C31H N32H Zn5 -176.9(11) C28H C27H N32H C31H -1.6 C26H C27H N32H C31H -178.6 C28H C27H N32H Zn5 178.0(8) C26H C27H N32H Zn5 1.0(8) C7I N8I N9I C10I -173(2) Cu9 N8I N9I C10I 3(3) C23I N24I N25I C26I 4(6) C23I N24I N25I Cu10 -167(3) C6I N1I C2I C3I 2.6 Cu9 N1I C2I C3I -175.9(12) N1I C2I C3I C4I -2.7 C2I C3I C4I C5I 1.5 C3I C4I C5I C6I -0.5 C2I N1I C6I C5I -1.6 Cu9 N1I C6I C5I 177.3(10) C2I N1I C6I C7I -178.6 Cu9 N1I C6I C7I 0.2(10) C4I C5I C6I N1I 0.5 C4I C5I C6I C7I 177.5 N9I N8I C7I C6I -175(2) Cu9 N8I C7I C6I 9(3) N1I C6I C7I N8I -5.3(19) C5I C6I C7I N8I 177.6(19) Cu9 O11I C10I N9I -2(3) Cu9 O11I C10I C12I 173.0(9) N8I N9I C10I O11I 0(4) N8I N9I C10I C12I -175.1(18) O11I C10I C12I C13I -165.4(19) N9I C10I C12I C13I 10(2) O11I C10I C12I C17I 14.3(19) N9I C10I C12I C17I -170(2) C17I C12I C13I C14I 0.0 C10I C12I C13I C14I 179.7(4) C12I C13I C14I C15I 0.0 C12I C13I C14I S18I 179.1(9) O19I S18I C14I C13I -161.7(12) O20I S18I C14I C13I 77.2(12) O21I S18I C14I C13I -41.9(12) O19I S18I C14I C15I 17.4(12) O20I S18I C14I C15I -103.7(12) O21I S18I C14I C15I 137.2(12) C13I C14I C15I C16I 0.0 S18I C14I C15I C16I -179.1(9) C14I C15I C16I C17I 0.0 C14I C15I C16I C23I 178.6(14) C15I C16I C17I C12I 0.0 C23I C16I C17I C12I -178.6(14) C13I C12I C17I C16I 0.0 C10I C12I C17I C16I -179.7(4) N25I N24I C23I O22I 10(5) N25I N24I C23I C16I -178(2) C17I C16I C23I O22I 153(2) C15I C16I C23I O22I -26(3) C17I C16I C23I N24I -20(3) C15I C16I C23I N24I 162(2) N24I N25I C26I C27I -177(2) Cu10 N25I C26I C27I -6(3) N25I C26I C27I N32I 0(2) N25I C26I C27I C28I -177(2) N32I C27I C28I C29I 0.5 C26I C27I C28I C29I 177.5 C27I C28I C29I C30I -0.5 C28I C29I C30I C31I 1.5 C29I C30I C31I N32I -2.7 C30I C31I N32I C27I 2.6 C30I C31I N32I Cu10 176.7(12) C28I C27I N32I C31I -1.6 C26I C27I N32I C31I -178.6 C28I C27I N32I Cu10 -177.0(9) C26I C27I N32I Cu10 6.0(9) C7J N8J N9J C10J 22(5) Cu10 N8J N9J C10J -166(3) C23J N24J N25J C26J -180(3) C23J N24J N25J Cu11 -2(3) C6J N1J C2J C3J 2.6 Cu10 N1J C2J C3J 178.6(13) N1J C2J C3J C4J -2.7 C2J C3J C4J C5J 1.5 C3J C4J C5J C6J -0.5 C2J N1J C6J C5J -1.6 Cu10 N1J C6J C5J -178.5(10) C2J N1J C6J C7J -178.6 Cu10 N1J C6J C7J 4.5(10) C4J C5J C6J N1J 0.5 C4J C5J C6J C7J 177.5 N9J N8J C7J C6J -179(2) Cu10 N8J C7J C6J 8(2) N1J C6J C7J N8J -8.4(18) C5J C6J C7J N8J 174.4(18) N8J N9J C10J O11J 1(5) N8J N9J C10J C12J 170(3) O11J C10J C12J C13J -28(2) N9J C10J C12J C13J 163(2) O11J C10J C12J C17J 152(2) N9J C10J C12J C17J -17(2) C17J C12J C13J C14J 0.0 C10J C12J C13J C14J -179.9(4) C12J C13J C14J C15J 0.0 C12J C13J C14J S18J 179.1(9) O19J S18J C14J C15J 20.5(13) O20J S18J C14J C15J -101.5(12) O21J S18J C14J C15J 139.7(12) O19J S18J C14J C13J -158.6(12) O20J S18J C14J C13J 79.4(12) O21J S18J C14J C13J -39.4(12) C13J C14J C15J C16J 0.0 S18J C14J C15J C16J -179.1(9) C14J C15J C16J C17J 0.0 C14J C15J C16J C23J -178.9(13) C15J C16J C17J C12J 0.0 C23J C16J C17J C12J 178.8(14) C13J C12J C17J C16J 0.0 C10J C12J C17J C16J 179.9(4) N25J N24J C23J O22J 1(5) N25J N24J C23J C16J -179.3(19) Cu11 O22J C23J N24J 0(4) Cu11 O22J C23J C16J -179.7(11) C17J C16J C23J N24J -172(2) C15J C16J C23J N24J 6(3) C17J C16J C23J O22J 7(2) C15J C16J C23J O22J -173.9(16) N24J N25J C26J C27J 176(2) Cu11 N25J C26J C27J -2(2) N25J C26J C27J N32J 0.9(19) N25J C26J C27J C28J -176.3(19) N32J C27J C28J C29J 0.5 C26J C27J C28J C29J 177.5 C27J C28J C29J C30J -0.5 C28J C29J C30J C31J 1.5 C29J C30J C31J N32J -2.7 C30J C31J N32J C27J 2.6 C30J C31J N32J Cu11 -176.6(11) C28J C27J N32J C31J -1.6 C26J C27J N32J C31J -178.6 C28J C27J N32J Cu11 177.8(9) C26J C27J N32J Cu11 0.8(9) C7K N8K N9K C10K -179.5(19) Cu11 N8K N9K C10K -3(3) C23K N24K N25K C26K -178(3) C23K N24K N25K Cu12 4(3) C6K N1K C2K C3K 2.6 Cu11 N1K C2K C3K -174.3(12) N1K C2K C3K C4K -2.7 C2K C3K C4K C5K 1.5 C3K C4K C5K C6K -0.5 C2K N1K C6K C5K -1.6 Cu11 N1K C6K C5K 176.0(10) C2K N1K C6K C7K -178.6 Cu11 N1K C6K C7K -1.0(9) C4K C5K C6K N1K 0.5 C4K C5K C6K C7K 177.5 N9K N8K C7K C6K -173.4(18) Cu11 N8K C7K C6K 10(2) N1K C6K C7K N8K -5.5(16) C5K C6K C7K N8K 177.4(16) Cu11 O11K C10K N9K 5(3) Cu11 O11K C10K C12K 176.7(7) N8K N9K C10K O11K -2(3) N8K N9K C10K C12K -174.0(14) O11K C10K C12K C13K 179.5(17) N9K C10K C12K C13K -7.7(16) O11K C10K C12K C17K -0.5(18) N9K C10K C12K C17K 172.2(16) C17K C12K C13K C14K 0.0 C10K C12K C13K C14K 179.9(4) C12K C13K C14K C15K 0.0 C12K C13K C14K S18K 179.8(8) O19K S18K C14K C13K -172.4(8) O20K S18K C14K C13K 66.8(8) O21K S18K C14K C13K -52.5(8) O19K S18K C14K C15K 7.3(9) O20K S18K C14K C15K -113.4(8) O21K S18K C14K C15K 127.3(8) C13K C14K C15K C16K 0.0 S18K C14K C15K C16K -179.8(8) C14K C15K C16K C17K 0.0 C14K C15K C16K C23K -179.9(14) C15K C16K C17K C12K 0.0 C23K C16K C17K C12K 179.9(12) C13K C12K C17K C16K 0.0 C10K C12K C17K C16K -179.9(4) Cu12 O22K C23K N24K -7(4) Cu12 O22K C23K C16K 177.4(14) N25K N24K C23K O22K 3(4) N25K N24K C23K C16K 178.4(18) C15K C16K C23K O22K 173(2) C17K C16K C23K O22K -6(3) C15K C16K C23K N24K -3(3) C17K C16K C23K N24K 177.6(18) N24K N25K C26K C27K -175.5(19) Cu12 N25K C26K C27K 2(3) N25K C26K C27K N32K -5(2) N25K C26K C27K C28K 178(2) N32K C27K C28K C29K 0.5 C26K C27K C28K C29K 177.5 C27K C28K C29K C30K -0.5 C28K C29K C30K C31K 1.5 C29K C30K C31K N32K -2.7 C30K C31K N32K C27K 2.6 C30K C31K N32K Cu12 178.2(14) C28K C27K N32K C31K -1.6 C26K C27K N32K C31K -178.6 C28K C27K N32K Cu12 -178.2(11) C26K C27K N32K Cu12 4.8(11) C7L N8L N9L C10L -176(2) Cu12 N8L N9L C10L -7(3) C23L N24L N25L C26L -173(2) C23L N24L N25L Cu9 -1(3) C6L N1L C2L C3L 2.6 Cu12 N1L C2L C3L -165.6(12) N1L C2L C3L C4L -2.7 C2L C3L C4L C5L 1.5 C3L C4L C5L C6L -0.5 C2L N1L C6L C5L -1.6 Cu12 N1L C6L C5L 169.2(9) C2L N1L C6L C7L -178.6 Cu12 N1L C6L C7L -7.9(9) C4L C5L C6L N1L 0.5 C4L C5L C6L C7L 177.5 N9L N8L C7L C6L -179.5(17) Cu12 N8L C7L C6L 11(3) N1L C6L C7L N8L -1.2(19) C5L C6L C7L N8L -178.3(19) Cu12 O11L C10L N9L -9(3) Cu12 O11L C10L C12L -178.2(7) N8L N9L C10L O11L 11(4) N8L N9L C10L C12L -179.5(16) O11L C10L C12L C13L -171.2(16) N9L C10L C12L C13L 18.3(19) O11L C10L C12L C17L 8.7(17) N9L C10L C12L C17L -161.8(19) C17L C12L C13L C14L 0.0 C10L C12L C13L C14L 180.0(4) C12L C13L C14L C15L 0.0 C12L C13L C14L S18L -178.5(8) O19L S18L C14L C15L 38.6(9) O20L S18L C14L C15L -81.5(9) O21L S18L C14L C15L 159.3(9) O19L S18L C14L C13L -142.9(8) O20L S18L C14L C13L 97.0(9) O21L S18L C14L C13L -22.2(9) C13L C14L C15L C16L 0.0 S18L C14L C15L C16L 178.5(8) C14L C15L C16L C17L 0.0 C14L C15L C16L C23L 178.6(14) C15L C16L C17L C12L 0.0 C23L C16L C17L C12L -178.7(13) C13L C12L C17L C16L 0.0 C10L C12L C17L C16L -180.0(4) Cu9 O22L C23L C16L 176.8(14) Cu9 O22L C23L N24L 4(3) C15L C16L C23L O22L 171.9(17) C17L C16L C23L O22L -9(2) C15L C16L C23L N24L -16(3) C17L C16L C23L N24L 162.9(18) N25L N24L C23L O22L -2(3) N25L N24L C23L C16L -175(2) N24L N25L C26L C27L -174(2) Cu9 N25L C26L C27L 14(3) N25L C26L C27L N32L -8.2(19) N25L C26L C27L C28L 174.6(19) N32L C27L C28L C29L 0.5 C26L C27L C28L C29L 177.5 C27L C28L C29L C30L -0.5 C28L C29L C30L C31L 1.5 C29L C30L C31L N32L -2.7 C30L C31L N32L C27L 2.6 C30L C31L N32L Cu9 -174.9(14) C28L C27L N32L C31L -1.6 C26L C27L N32L C31L -178.6 C28L C27L N32L Cu9 176.5(11) C26L C27L N32L Cu9 -0.6(11) C7M N8M N9M C10M -179(3) Zn13 N8M N9M C10M -2(3) C23M N24M N25M C26M 179(2) C23M N24M N25M Cu14 -4(3) C6M N1M C2M C3M 2.6 Zn13 N1M C2M C3M 173.9(13) N1M C2M C3M C4M -2.7 C2M C3M C4M C5M 1.5 C3M C4M C5M C6M -0.5 C2M N1M C6M C5M -1.6 Zn13 N1M C6M C5M -174.9(10) C2M N1M C6M C7M -178.6 Zn13 N1M C6M C7M 8.0(10) C4M C5M C6M N1M 0.5 C4M C5M C6M C7M 177.5 N9M N8M C7M C6M -172(2) Zn13 N8M C7M C6M 10(3) N1M C6M C7M N8M -13(2) C5M C6M C7M N8M 170(2) Zn13 O11M C10M N9M 14(3) Zn13 O11M C10M C12M -179.9(7) N8M N9M C10M O11M -10(4) N8M N9M C10M C12M -176.7(18) O11M C10M C12M C13M -176.8(18) N9M C10M C12M C13M -8.6(17) O11M C10M C12M C17M 3.5(18) N9M C10M C12M C17M 171.8(17) C17M C12M C13M C14M 0.0 C10M C12M C13M C14M -179.7(4) C12M C13M C14M C15M 0.0 C12M C13M C14M S18M -177.6(8) O19M S18M C14M C13M 18.4(8) O20M S18M C14M C13M -102.5(7) O21M S18M C14M C13M 138.6(7) O19M S18M C14M C15M -159.2(7) O20M S18M C14M C15M 79.9(8) O21M S18M C14M C15M -39.0(8) C13M C14M C15M C16M 0.0 S18M C14M C15M C16M 177.5(8) C14M C15M C16M C17M 0.0 C14M C15M C16M C23M -178.5(13) C15M C16M C17M C12M 0.0 C23M C16M C17M C12M 178.6(13) C13M C12M C17M C16M 0.0 C10M C12M C17M C16M 179.7(3) Cu14 O22M C23M N24M 4(3) Cu14 O22M C23M C16M -177.4(13) N25M N24M C23M O22M 0(4) N25M N24M C23M C16M -179.1(18) C17M C16M C23M O22M 15(3) C15M C16M C23M O22M -166.4(18) C17M C16M C23M N24M -166.3(18) C15M C16M C23M N24M 12(3) N24M N25M C26M C27M 177.2(17) Cu14 N25M C26M C27M 0(2) N25M C26M C27M N32M 0.6(17) N25M C26M C27M C28M -176.6(17) N32M C27M C28M C29M 0.5 C26M C27M C28M C29M 177.5 C27M C28M C29M C30M -0.5 C28M C29M C30M C31M 1.5 C29M C30M C31M N32M -2.7 C30M C31M N32M C27M 2.6 C30M C31M N32M Cu14 -174.6(12) C28M C27M N32M C31M -1.6 C26M C27M N32M C31M -178.6 C28M C27M N32M Cu14 176.2(10) C26M C27M N32M Cu14 -0.9(10) C7N N8N N9N C10N -178(3) Cu14 N8N N9N C10N 9(3) C23N N24N N25N C26N 177(2) C23N N24N N25N Zn15 -6(3) C6N N1N C2N C3N 2.6 Cu14 N1N C2N C3N -179.3(13) N1N C2N C3N C4N -2.7 C2N C3N C4N C5N 1.5 C3N C4N C5N C6N -0.5 C2N N1N C6N C5N -1.6 Cu14 N1N C6N C5N 179.9(10) C2N N1N C6N C7N -178.6 Cu14 N1N C6N C7N 2.9(10) C4N C5N C6N N1N 0.5 C4N C5N C6N C7N 177.5 N9N N8N C7N C6N -178(2) Cu14 N8N C7N C6N -5(3) N1N C6N C7N N8N 1(2) C5N C6N C7N N8N -176(2) Cu14 O11N C10N N9N 11(3) Cu14 O11N C10N C12N 177.8(8) N8N N9N C10N O11N -13(3) N8N N9N C10N C12N 179.5(16) O11N C10N C12N C13N -170.1(17) N9N C10N C12N C13N -2.4(18) O11N C10N C12N C17N 10.1(17) N9N C10N C12N C17N 177.7(18) C17N C12N C13N C14N 0.0 C10N C12N C13N C14N -179.9(4) C12N C13N C14N C15N 0.0 C12N C13N C14N S18N -179.7(8) O19N S18N C14N C13N -126.0(9) O20N S18N C14N C13N 112.9(9) O21N S18N C14N C13N -6.2(9) O19N S18N C14N C15N 54.3(9) O20N S18N C14N C15N -66.8(9) O21N S18N C14N C15N 174.2(8) C13N C14N C15N C16N 0.0 S18N C14N C15N C16N 179.7(8) C14N C15N C16N C17N 0.0 C14N C15N C16N C23N -178.4(14) C15N C16N C17N C12N 0.0 C23N C16N C17N C12N 178.6(12) C13N C12N C17N C16N 0.0 C10N C12N C17N C16N 179.9(4) Zn15 O22N C23N N24N 4(3) Zn15 O22N C23N C16N -173.4(13) N25N N24N C23N O22N 1(4) N25N N24N C23N C16N 178.8(17) C17N C16N C23N O22N -2(3) C15N C16N C23N O22N 176.6(19) C17N C16N C23N N24N -180.0(16) C15N C16N C23N N24N -1(2) N24N N25N C26N C27N -176.2(18) Zn15 N25N C26N C27N 7(2) N25N C26N C27N N32N -4.8(17) N25N C26N C27N C28N 178.1(18) N32N C27N C28N C29N 0.5 C26N C27N C28N C29N 177.5 C27N C28N C29N C30N -0.5 C28N C29N C30N C31N 1.5 C29N C30N C31N N32N -2.7 C30N C31N N32N C27N 2.6 C30N C31N N32N Zn15 -175.9(11) C28N C27N N32N C31N -1.6 C26N C27N N32N C31N -178.6 C28N C27N N32N Zn15 177.3(9) C26N C27N N32N Zn15 0.2(9) C7O N8O N9O C10O 175(2) Zn15 N8O N9O C10O 2(2) C23O N24O N25O C26O -179(2) C23O N24O N25O Zn16 3(3) C6O N1O C2O C3O 2.6 Zn15 N1O C2O C3O 179.5(13) N1O C2O C3O C4O -2.7 C2O C3O C4O C5O 1.5 C3O C4O C5O C6O -0.5 C2O N1O C6O C5O -1.6 Zn15 N1O C6O C5O -179.1(11) C2O N1O C6O C7O -178.6 Zn15 N1O C6O C7O 3.9(11) C4O C5O C6O N1O 0.5 C4O C5O C6O C7O 177.5 N9O N8O C7O C6O 178.9(17) Zn15 N8O C7O C6O -7(2) N1O C6O C7O N8O 1.9(19) C5O C6O C7O N8O -175.2(19) Zn15 O11O C10O N9O 4(3) Zn15 O11O C10O C12O 178.6(7) N8O N9O C10O O11O -4(3) N8O N9O C10O C12O -178.5(14) O11O C10O C12O C13O -169.2(15) N9O C10O C12O C13O 5.3(15) O11O C10O C12O C17O 11.5(16) N9O C10O C12O C17O -174.0(15) C17O C12O C13O C14O 0.0 C10O C12O C13O C14O -179.3(4) C12O C13O C14O C15O 0.0 C12O C13O C14O S18O -176.7(8) O19O S18O C14O C15O -153.2(8) O20O S18O C14O C15O 86.1(8) O21O S18O C14O C15O -33.2(8) O19O S18O C14O C13O 23.5(9) O20O S18O C14O C13O -97.3(8) O21O S18O C14O C13O 143.5(8) C13O C14O C15O C16O 0.0 S18O C14O C15O C16O 176.7(8) C14O C15O C16O C17O 0.0 C14O C15O C16O C23O -175.8(14) C15O C16O C17O C12O 0.0 C23O C16O C17O C12O 176.2(12) C13O C12O C17O C16O 0.0 C10O C12O C17O C16O 179.3(4) Zn16 O22O C23O N24O 2(3) Zn16 O22O C23O C16O -179.0(13) N25O N24O C23O O22O -4(4) N25O N24O C23O C16O 177.6(18) C17O C16O C23O O22O -6(2) C15O C16O C23O O22O 169.5(17) C17O C16O C23O N24O 172.3(19) C15O C16O C23O N24O -12(3) N24O N25O C26O C27O 178.2(18) Zn16 N25O C26O C27O -4(3) N25O C26O C27O N32O -2.7(18) N25O C26O C27O C28O -179.9(18) N32O C27O C28O C29O 0.5 C26O C27O C28O C29O 177.5 C27O C28O C29O C30O -0.5 C28O C29O C30O C31O 1.5 C29O C30O C31O N32O -2.7 C30O C31O N32O C27O 2.6 C30O C31O N32O Zn16 175.3(11) C28O C27O N32O C31O -1.6 C26O C27O N32O C31O -178.6 C28O C27O N32O Zn16 -175.4(10) C26O C27O N32O Zn16 7.5(10) C7P N8P N9P C10P 180(2) Zn16 N8P N9P C10P 4(3) C23P N24P N25P C26P -178(3) C23P N24P N25P Zn13 1(3) C6P N1P C2P C3P 2.6 Zn16 N1P C2P C3P 179.2(10) N1P C2P C3P C4P -2.7 C2P C3P C4P C5P 1.5 C3P C4P C5P C6P -0.5 C2P N1P C6P C5P -1.6 Zn16 N1P C6P C5P -178.7(9) C2P N1P C6P C7P -178.6 Zn16 N1P C6P C7P 4.2(9) C4P C5P C6P N1P 0.5 C4P C5P C6P C7P 177.5 N9P N8P C7P C6P 176.7(17) Zn16 N8P C7P C6P -8(2) N1P C6P C7P N8P 1.8(17) C5P C6P C7P N8P -175.4(17) N8P N9P C10P O11P 0(3) N8P N9P C10P C12P 173.9(15) Zn16 O11P C10P N9P -4(3) Zn16 O11P C10P C12P -178.5(8) N9P C10P C12P C13P -2(2) O11P C10P C12P C13P 172.3(15) N9P C10P C12P C17P 178(2) O11P C10P C12P C17P -7.9(15) C17P C12P C13P C14P 0.0 C10P C12P C13P C14P 179.8(4) C12P C13P C14P C15P 0.0 C12P C13P C14P S18P 176.1(8) O19P S18P C14P C15P -137.5(9) O20P S18P C14P C15P 102.7(9) O21P S18P C14P C15P -16.6(10) O19P S18P C14P C13P 46.4(10) O20P S18P C14P C13P -73.4(10) O21P S18P C14P C13P 167.2(9) C13P C14P C15P C16P 0.0 S18P C14P C15P C16P -176.2(8) C14P C15P C16P C17P 0.0 C14P C15P C16P C23P 179.4(14) C15P C16P C17P C12P 0.0 C23P C16P C17P C12P -179.5(12) C13P C12P C17P C16P 0.0 C10P C12P C17P C16P -179.8(4) Zn13 O22P C23P N24P 12(3) Zn13 O22P C23P C16P -174.0(13) N25P N24P C23P O22P -9(4) N25P N24P C23P C16P 177(2) C17P C16P C23P O22P 10(2) C15P C16P C23P O22P -169.0(17) C17P C16P C23P N24P -174.8(19) C15P C16P C23P N24P 6(3) N24P N25P C26P C27P 179(2) Zn13 N25P C26P C27P 0(3) N25P C26P C27P N32P 0(2) N25P C26P C27P C28P -177(2) N32P C27P C28P C29P 0.5 C26P C27P C28P C29P 177.5 C27P C28P C29P C30P -0.5 C28P C29P C30P C31P 1.5 C29P C30P C31P N32P -2.7 C30P C31P N32P C27P 2.6 C30P C31P N32P Zn13 -176.3(14) C28P C27P N32P C31P -1.6 C26P C27P N32P C31P -178.6 C28P C27P N32P Zn13 177.5(11) C26P C27P N32P Zn13 0.5(11) Zn1Z O1Z C1Z N1Z 174.5 C3Z N1Z C1Z O1Z 179.0 C2Z N1Z C1Z O1Z 0.3 O1S C1S N1S C2S -3.7 O1S C1S N1S C3S 177.8 O2S C4S N2S C5S -0.2 O2S C4S N2S C6S 179.8 O1T C1T N1T C2T -0.1 O1T C1T N1T C3T 179.8 O1U C1U N1U C2U -0.1 O1U C1U N1U C3U 179.8