#------------------------------------------------------------------------------ #$Date: 2019-11-17 06:25:13 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228401 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/11/7121120.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_7121120 loop_ _publ_author_name 'Bagherzadeh, Sharareh' 'Mankad, Neal P.' _publ_section_title ; Oxidation of a [Cu2S] complex by N2O and CO2: insights into a role of tetranuclearity in the CuZ site of nitrous oxide reductase. ; _journal_issue 9 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 1097 _journal_page_last 1100 _journal_paper_doi 10.1039/c7cc09067f _journal_volume 54 _journal_year 2018 _chemical_formula_sum 'C163 H164 Cu2 N4 O8 S' _chemical_formula_weight 2232.6 _chemical_name_common Cu2SO4 _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_update_record ; 2018-01-08 deposited with the CCDC. 2018-01-09 downloaded from the CCDC. ; _cell_angle_alpha 103.713(2) _cell_angle_beta 107.0616(19) _cell_angle_gamma 90.105(2) _cell_formula_units_Z 4 _cell_length_a 22.1927(19) _cell_length_b 22.3352(19) _cell_length_c 26.585(2) _cell_measurement_reflns_used 9932 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 23.3552 _cell_measurement_theta_min 2.1757 _cell_volume 12202.4(17) _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker PHOTON II' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.3306 _diffrn_reflns_av_unetI/netI 0.2309 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 293601 _diffrn_reflns_theta_full 23.26 _diffrn_reflns_theta_max 23.26 _diffrn_reflns_theta_min 1.50 _exptl_absorpt_coefficient_mu 0.433 _exptl_absorpt_correction_T_max 0.92 _exptl_absorpt_correction_T_min 0.77 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/5 (Bruker AXS Inc.)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.215 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 5232 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 1.245 _refine_diff_density_min -0.967 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2691 _refine_ls_number_reflns 35056 _refine_ls_number_restraints 6322 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.3072 _refine_ls_R_factor_gt 0.1974 _refine_ls_shift/su_max 0.068 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+187.5015P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4010 _refine_ls_wR_factor_ref 0.4568 _reflns_number_gt 16177 _reflns_number_total 35056 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7cc09067f3.cif _cod_data_source_block sulfate _cod_depositor_comments 'Adding full bibliography for 7121118--7121120.cif.' _cod_original_cell_volume 12202.4(18) _cod_database_code 7121120 _shelx_res_file ; cnmsb4_20170609_sq.res created by SHELXL-2014/7 TITL cnmsb4_20170609 in P-1 CELL 0.71073 22.19270 22.33520 26.58500 103.7126 107.0616 90.1052 ZERR 4.00 0.00190 0.00190 0.00230 0.0020 0.0019 0.0020 LATT 1 SFAC C H N O S Cu UNIT 652 656 16 32 4 8 L.S. 7 0 412 BOND FMAP 2 PLAN 20 SIZE 0.200 0.200 0.300 FREE C196 C200 FREE C196 C198 FREE C59 C61 DFIX 1.4 c51 c52 dfix 1.4 c52 c53 dfix 1.4 c53 c54 dfix 1.4 c54 c55 dfix 1.4 c55 c56 dfix 1.4 c51 c56 DFIX 1.4 C61 C62 DFIX 1.4 C64 C65 DFIX 1.4 C65 C66 DFIX 1.4 C66 C67 DFIX 1.4 C67 C68 DFIX 1.4 C68 C69 DFIX 1.4 C64 C69 DFIX 1.4 C201 C202 DFIX 1.4 C202 C203 DFIX 1.4 C203 C204 DFIX 1.4 C204 C205 DFIX 1.4 C205 C206 DFIX 1.4 C201 C206 DFIX 1.4 C195 C196 DFIX 1.4 C196 C197 DFIX 1.4 C197 C198 DFIX 1.4 C198 C199 DFIX 1.4 C199 C200 DFIX 1.4 C195 C200 FLAT C64 > C69 FLAT C201 > C206 FLAT C195 > C200 RIGU 0.002 SIMU 0.01 ISOR 0.05 TEMP -173.500 ABIN ACTA WGHT 0.132200 187.501526 FVAR 0.02803 MOLE 1 CU1 6 1.088017 0.836427 0.738747 11.00000 0.04461 0.04132 = 0.05599 0.01639 0.02272 -0.01280 CU2 6 0.885989 0.669606 0.736000 11.00000 0.04180 0.04555 = 0.05197 0.01230 0.02706 -0.00981 CU3 6 0.589442 0.174938 0.740873 11.00000 0.03410 0.03131 = 0.06746 0.01687 0.02794 0.01481 CU4 6 0.387270 0.333518 0.745235 11.00000 0.02965 0.03592 = 0.04498 0.01810 0.02326 0.02174 O1 4 1.031478 0.767588 0.724346 11.00000 0.10390 0.09529 = 0.08956 0.02139 0.02488 -0.06271 O2 4 0.937600 0.730070 0.725536 11.00000 0.10164 0.10710 = 0.09045 0.02611 0.02224 -0.06860 O3 4 1.015800 0.675925 0.750554 11.00000 0.17701 0.15392 = 0.18119 0.03966 0.03241 -0.05764 O4 4 1.014080 0.777042 0.807905 11.00000 0.19741 0.15390 = 0.07961 0.02051 0.01000 -0.03780 O5 4 0.524201 0.229698 0.720214 11.00000 0.05410 0.05427 = 0.08779 0.01623 0.02343 0.03232 O6 4 0.436572 0.264956 0.744325 11.00000 0.05400 0.04785 = 0.07964 0.01939 0.02242 0.03424 O7 4 0.536905 0.269079 0.815426 11.00000 0.09494 0.08418 = 0.08883 0.03311 0.00620 0.02395 O8 4 0.522823 0.336840 0.753958 11.00000 0.09294 0.05519 = 0.10937 0.02384 0.03294 0.02584 S1 5 0.992367 0.756000 0.753032 11.00000 0.11313 0.13963 = 0.07836 0.02361 0.01951 -0.08951 S2 5 0.506191 0.275233 0.760680 11.00000 0.05288 0.05195 = 0.08167 0.01707 0.01972 0.03606 C1 1 1.149130 0.900506 0.748768 11.00000 0.03648 0.03308 = 0.03668 0.01316 0.02152 -0.00234 C2 1 1.243157 0.951500 0.760568 11.00000 0.03593 0.03485 = 0.03913 0.01557 0.02378 -0.00062 AFIX 43 H2 2 1.286727 0.959964 0.765365 11.00000 -1.20000 AFIX 0 C3 1 1.197866 0.991001 0.759873 11.00000 0.03706 0.03594 = 0.04131 0.01488 0.02568 -0.00040 AFIX 43 H3A 2 1.204756 1.034122 0.764003 11.00000 -1.20000 AFIX 0 C4 1 1.083593 0.989446 0.750960 11.00000 0.03807 0.03817 = 0.03502 0.01153 0.02481 0.00222 C5 1 1.040941 0.990076 0.701163 11.00000 0.04973 0.04734 = 0.03726 0.01177 0.02017 0.00691 C6 1 0.981603 1.013184 0.699896 11.00000 0.05119 0.06226 = 0.04437 0.01120 0.02073 0.01337 AFIX 43 H6 2 0.950931 1.011399 0.665929 11.00000 -1.20000 AFIX 0 C7 1 0.967598 1.038223 0.747117 11.00000 0.05359 0.07198 = 0.04587 0.01112 0.02250 0.01686 C8 1 1.013045 1.035976 0.796940 11.00000 0.04870 0.06611 = 0.04068 0.00897 0.02703 0.01525 AFIX 43 H8 2 1.002750 1.049235 0.829902 11.00000 -1.20000 AFIX 0 C9 1 1.072461 1.014688 0.798396 11.00000 0.04638 0.05084 = 0.03678 0.00998 0.02733 0.00923 C10 1 0.904642 1.064501 0.746551 11.00000 0.05778 0.10508 = 0.05175 0.00949 0.02124 0.03013 AFIX 137 H10A 2 0.909307 1.095092 0.780914 11.00000 -1.50000 H10B 2 0.873345 1.031080 0.742013 11.00000 -1.50000 H10C 2 0.890516 1.084344 0.716361 11.00000 -1.50000 AFIX 0 C11 1 1.118921 1.016769 0.853008 11.00000 0.05806 0.05357 = 0.04005 0.01022 0.02144 0.00410 AFIX 13 H11 2 1.153379 0.990751 0.845406 11.00000 -1.20000 AFIX 0 C12 1 1.150381 1.081559 0.880863 11.00000 0.07036 0.05862 = 0.06106 0.00993 0.02257 -0.00630 C13 1 1.119455 1.132901 0.883546 11.00000 0.07422 0.05880 = 0.07097 0.01170 0.02420 -0.00675 AFIX 43 H13 2 1.074855 1.129757 0.867808 11.00000 -1.20000 AFIX 0 C14 1 1.152341 1.192771 0.909770 11.00000 0.08601 0.06276 = 0.08587 0.01122 0.02314 -0.01264 AFIX 43 H14 2 1.129695 1.228873 0.910938 11.00000 -1.20000 AFIX 0 C15 1 1.212206 1.197184 0.931508 11.00000 0.08527 0.07245 = 0.09919 0.01386 0.02193 -0.01458 AFIX 43 H15 2 1.233864 1.236993 0.947715 11.00000 -1.20000 AFIX 0 C16 1 1.245191 1.147102 0.932019 11.00000 0.08361 0.07498 = 0.10967 0.00834 0.01441 -0.01403 AFIX 43 H16 2 1.289095 1.150549 0.950980 11.00000 -1.20000 AFIX 0 C17 1 1.212061 1.088129 0.903012 11.00000 0.07325 0.07128 = 0.09960 0.00949 0.01657 -0.00826 AFIX 43 H17 2 1.235452 1.052592 0.899675 11.00000 -1.20000 AFIX 0 C18 1 1.092165 0.987227 0.888859 11.00000 0.08444 0.05778 = 0.04148 0.00464 0.02960 -0.00661 C19 1 1.093670 1.014550 0.938827 11.00000 0.08616 0.05337 = 0.04050 0.00519 0.02814 -0.00552 AFIX 43 H19 2 1.111877 1.055814 0.954101 11.00000 -1.20000 AFIX 0 C20 1 1.069102 0.984543 0.970510 11.00000 0.09733 0.06135 = 0.04137 0.00740 0.02905 -0.01349 AFIX 43 H20 2 1.066912 1.007305 1.004900 11.00000 -1.20000 AFIX 0 C21 1 1.048651 0.924059 0.952819 11.00000 0.13189 0.06587 = 0.05951 0.00637 0.03269 -0.02373 AFIX 43 H21 2 1.031274 0.903623 0.973511 11.00000 -1.20000 AFIX 0 C22 1 1.054351 0.893779 0.903356 11.00000 0.14873 0.07293 = 0.06573 0.00273 0.04032 -0.02760 AFIX 43 H22 2 1.049407 0.849914 0.892294 11.00000 -1.20000 AFIX 0 C23 1 1.067763 0.928318 0.868366 11.00000 0.13567 0.06665 = 0.06080 0.00000 0.03730 -0.02395 AFIX 43 H23 2 1.059425 0.909617 0.830736 11.00000 -1.20000 AFIX 0 C24 1 1.056008 0.961359 0.649621 11.00000 0.06468 0.05987 = 0.03947 0.00720 0.02439 0.00490 AFIX 13 H24 2 1.101798 0.953645 0.661417 11.00000 -1.20000 AFIX 0 C25 1 1.051932 1.009910 0.616013 11.00000 0.09274 0.07127 = 0.04566 0.01501 0.02371 0.00170 C26 1 1.108717 1.041723 0.621745 11.00000 0.09665 0.08019 = 0.05502 0.02041 0.02242 -0.00269 AFIX 43 H26 2 1.147554 1.032366 0.644281 11.00000 -1.20000 AFIX 0 C27 1 1.107376 1.089024 0.592859 11.00000 0.10554 0.08465 = 0.06361 0.02685 0.02094 -0.00356 AFIX 43 H27 2 1.144562 1.113288 0.597082 11.00000 -1.20000 AFIX 0 C28 1 1.050290 1.097247 0.559254 11.00000 0.10734 0.08730 = 0.06629 0.02858 0.02006 -0.00028 AFIX 43 H28 2 1.048760 1.127598 0.539289 11.00000 -1.20000 AFIX 0 C29 1 0.995109 1.064778 0.552344 11.00000 0.10785 0.09003 = 0.06473 0.02919 0.02017 0.00035 AFIX 43 H29 2 0.956370 1.073516 0.529220 11.00000 -1.20000 AFIX 0 C30 1 0.996584 1.017293 0.580548 11.00000 0.09640 0.08337 = 0.05608 0.02217 0.02213 0.00463 AFIX 43 H30 2 0.959611 0.991704 0.574452 11.00000 -1.20000 AFIX 0 C31 1 1.020968 0.896604 0.616577 11.00000 0.06859 0.06047 = 0.04702 0.00402 0.01941 0.00252 C32 1 0.987599 0.864331 0.637804 11.00000 0.07347 0.06977 = 0.05195 0.00564 0.01922 -0.00511 AFIX 43 H32 2 0.981090 0.883031 0.671633 11.00000 -1.20000 AFIX 0 C33 1 0.961815 0.802261 0.610105 11.00000 0.08589 0.07330 = 0.06678 0.00148 0.01614 -0.00884 AFIX 43 H33 2 0.937365 0.779783 0.624432 11.00000 -1.20000 AFIX 0 C34 1 0.973456 0.777516 0.563735 11.00000 0.09487 0.07815 = 0.06754 -0.00124 0.01834 -0.00935 AFIX 43 H34 2 0.955744 0.736701 0.544961 11.00000 -1.20000 AFIX 0 C35 1 1.008987 0.806226 0.540870 11.00000 0.08939 0.06688 = 0.06220 -0.00080 0.01657 0.00093 AFIX 43 H35 2 1.015794 0.786500 0.507387 11.00000 -1.20000 AFIX 0 C36 1 1.035538 0.867853 0.570128 11.00000 0.07779 0.06405 = 0.04940 0.00174 0.02179 0.00304 AFIX 43 H36 2 1.063145 0.888780 0.557443 11.00000 -1.20000 AFIX 0 C37 1 1.241476 0.838739 0.753817 11.00000 0.04742 0.03751 = 0.04796 0.01514 0.01860 0.00542 C38 1 1.268284 0.823722 0.801438 11.00000 0.06495 0.04529 = 0.05294 0.02274 0.01288 -0.00028 C39 1 1.300699 0.769661 0.799511 11.00000 0.07412 0.05026 = 0.05680 0.01822 0.00425 0.00728 AFIX 43 H39 2 1.322587 0.759293 0.832429 11.00000 -1.20000 AFIX 0 C40 1 1.301286 0.731581 0.750903 11.00000 0.08010 0.06396 = 0.06031 0.01218 0.00311 0.01709 C41 1 1.271392 0.744316 0.703564 11.00000 0.07531 0.06387 = 0.05620 0.00674 0.00913 0.02578 AFIX 43 H41 2 1.271362 0.716179 0.670574 11.00000 -1.20000 AFIX 0 C42 1 1.238810 0.800769 0.701797 11.00000 0.05989 0.05989 = 0.04925 0.00988 0.01675 0.01830 C43 1 1.331284 0.670710 0.749515 11.00000 0.10748 0.07022 = 0.08793 0.00879 -0.00732 0.03001 AFIX 137 H43A 2 1.302612 0.640405 0.754078 11.00000 -1.50000 H43B 2 1.371221 0.676620 0.779005 11.00000 -1.50000 H43C 2 1.339457 0.655658 0.714562 11.00000 -1.50000 AFIX 0 C44 1 1.205065 0.817603 0.650661 11.00000 0.07883 0.07859 = 0.05113 0.01361 0.01502 0.02703 AFIX 13 H44 2 1.171909 0.845000 0.659123 11.00000 -1.20000 AFIX 0 C45 1 1.246843 0.855643 0.630920 11.00000 0.09746 0.10408 = 0.06579 0.02281 0.02012 0.01366 C46 1 1.304993 0.839202 0.625078 11.00000 0.09744 0.11115 = 0.07844 0.01952 0.02186 0.01268 AFIX 43 H46 2 1.321938 0.804044 0.636752 11.00000 -1.20000 AFIX 0 C47 1 1.340810 0.872548 0.602330 11.00000 0.10523 0.12252 = 0.08963 0.02809 0.02483 0.00927 AFIX 43 H47 2 1.378257 0.858636 0.594491 11.00000 -1.20000 AFIX 0 C48 1 1.317707 0.922863 0.593523 11.00000 0.11226 0.12582 = 0.09557 0.03270 0.02758 0.01250 AFIX 43 H48 2 1.341490 0.945209 0.578554 11.00000 -1.20000 AFIX 0 C49 1 1.266144 0.950075 0.601449 11.00000 0.11533 0.12291 = 0.09472 0.03891 0.02892 0.01485 AFIX 43 H49 2 1.257500 0.990450 0.596959 11.00000 -1.20000 AFIX 0 C50 1 1.221950 0.910464 0.618466 11.00000 0.10941 0.11187 = 0.08359 0.03290 0.02504 0.01835 AFIX 43 H50 2 1.181361 0.922042 0.620392 11.00000 -1.20000 AFIX 0 C51 1 1.170107 0.762286 0.606189 11.00000 0.08850 0.08874 = 0.06634 0.00038 0.01235 0.02541 C52 1 1.174725 0.747413 0.553949 11.00000 0.10277 0.10695 = 0.06832 -0.00500 0.01667 0.01705 AFIX 43 H52 2 1.204534 0.770236 0.545006 11.00000 -1.20000 AFIX 0 C276 1 0.472193 -0.007291 0.562729 11.00000 0.11874 0.10030 = 0.07887 0.00884 -0.00272 0.03938 AFIX 43 H276 2 0.491000 -0.042507 0.547704 11.00000 -1.20000 AFIX 0 C53 1 1.135871 0.699154 0.514461 11.00000 0.11110 0.11255 = 0.07948 -0.01001 0.01280 0.01367 AFIX 43 H53 2 1.136602 0.692216 0.477988 11.00000 -1.20000 AFIX 0 C54 1 1.097037 0.661822 0.526700 11.00000 0.10937 0.10960 = 0.08382 -0.00538 0.01097 0.01552 AFIX 43 H54 2 1.072862 0.626835 0.500621 11.00000 -1.20000 AFIX 0 C55 1 1.094926 0.677643 0.578574 11.00000 0.11408 0.10914 = 0.08610 -0.00579 0.01285 0.00814 AFIX 43 H55 2 1.067220 0.652590 0.587762 11.00000 -1.20000 AFIX 0 C56 1 1.129519 0.727133 0.619666 11.00000 0.10518 0.10286 = 0.07575 -0.00087 0.01657 0.00968 AFIX 43 H56 2 1.125215 0.736055 0.655149 11.00000 -1.20000 AFIX 0 C57 1 1.266968 0.866363 0.854430 11.00000 0.10326 0.06075 = 0.06009 0.01744 0.02451 -0.00526 AFIX 13 H57 2 1.230603 0.891999 0.844184 11.00000 -1.20000 AFIX 0 C58 1 1.322973 0.911876 0.882447 11.00000 0.11871 0.07483 = 0.06843 0.02590 0.01937 -0.01960 C59 1 1.376824 0.910272 0.870579 11.00000 0.12199 0.08771 = 0.07687 0.02765 0.02421 -0.02047 AFIX 43 H59 2 1.383194 0.877637 0.842818 11.00000 -1.20000 AFIX 0 C60 1 1.426393 0.959748 0.901044 11.00000 0.13087 0.09391 = 0.08601 0.02701 0.02364 -0.02809 AFIX 43 H60 2 1.464067 0.962176 0.891306 11.00000 -1.20000 AFIX 0 C61 1 1.417743 1.000262 0.941686 11.00000 0.13579 0.09654 = 0.09242 0.02270 0.02535 -0.02733 AFIX 43 H61 2 1.451935 1.030401 0.961581 11.00000 -1.20000 AFIX 0 C62 1 1.364364 1.005268 0.960020 11.00000 0.13563 0.08969 = 0.08831 0.01930 0.02334 -0.02607 AFIX 43 H62 2 1.360650 1.037380 0.989366 11.00000 -1.20000 AFIX 0 C63 1 1.316833 0.957441 0.930142 11.00000 0.12949 0.08218 = 0.07582 0.02098 0.02430 -0.02059 AFIX 43 H63 2 1.280073 0.954656 0.941113 11.00000 -1.20000 AFIX 0 C64 1 1.252414 0.835948 0.891796 11.00000 0.14069 0.08541 = 0.06786 0.02390 0.02953 -0.02373 C65 1 1.296499 0.821483 0.936051 11.00000 0.15666 0.08640 = 0.06816 0.02099 0.02697 -0.01649 AFIX 43 H65 2 1.339942 0.830122 0.940483 11.00000 -1.20000 AFIX 0 C66 1 1.281811 0.795000 0.974876 11.00000 0.17690 0.10602 = 0.07781 0.02834 0.03384 -0.02253 AFIX 43 H66 2 1.311419 0.785709 1.005448 11.00000 -1.20000 AFIX 0 C67 1 1.217214 0.785126 0.960524 11.00000 0.17681 0.12414 = 0.09274 0.03263 0.03620 -0.02789 AFIX 43 H67 2 1.204840 0.760055 0.980639 11.00000 -1.20000 AFIX 0 C68 1 1.164984 0.802379 0.924026 11.00000 0.16726 0.13616 = 0.09733 0.03927 0.03949 -0.03398 AFIX 43 H68 2 1.122366 0.803409 0.924522 11.00000 -1.20000 AFIX 0 C69 1 1.191349 0.817721 0.886637 11.00000 0.14852 0.12565 = 0.08962 0.03400 0.03195 -0.03254 AFIX 43 H69 2 1.162143 0.815107 0.851819 11.00000 -1.20000 AFIX 0 C70 1 0.829198 0.609761 0.740131 11.00000 0.02643 0.03155 = 0.02585 0.01456 0.01646 0.00578 C71 1 0.786236 0.521003 0.744752 11.00000 0.03145 0.03162 = 0.02637 0.01340 0.01631 0.00754 AFIX 43 H71 2 0.782315 0.479280 0.746612 11.00000 -1.20000 AFIX 0 C72 1 0.741285 0.559651 0.741552 11.00000 0.02788 0.03224 = 0.02309 0.01281 0.01582 0.00567 AFIX 43 H72 2 0.699364 0.552080 0.742077 11.00000 -1.20000 AFIX 0 C73 1 0.736702 0.670463 0.737491 11.00000 0.03618 0.03488 = 0.02392 0.01126 0.02346 0.01268 C74 1 0.740648 0.710769 0.786200 11.00000 0.05419 0.04843 = 0.02703 0.00603 0.02445 0.02240 C75 1 0.708066 0.765020 0.785278 11.00000 0.06178 0.05056 = 0.02331 0.00377 0.02469 0.02688 AFIX 43 H75 2 0.708935 0.793233 0.818472 11.00000 -1.20000 AFIX 0 C76 1 0.675814 0.777012 0.737724 11.00000 0.06611 0.04998 = 0.02422 0.00376 0.02054 0.02563 C77 1 0.670277 0.735921 0.690167 11.00000 0.05649 0.04416 = 0.02068 0.00851 0.01807 0.02318 AFIX 43 H77 2 0.645946 0.744964 0.657314 11.00000 -1.20000 AFIX 0 C78 1 0.699197 0.680700 0.687908 11.00000 0.04733 0.04080 = 0.02447 0.00999 0.02084 0.01809 C79 1 0.646889 0.838929 0.739142 11.00000 0.08574 0.05503 = 0.04085 0.00057 0.01167 0.03581 AFIX 137 H79A 2 0.630339 0.844019 0.702062 11.00000 -1.50000 H79B 2 0.679316 0.872403 0.760922 11.00000 -1.50000 H79C 2 0.612395 0.840215 0.755354 11.00000 -1.50000 AFIX 0 C80 1 0.698005 0.636124 0.634733 11.00000 0.05335 0.04500 = 0.02630 0.00690 0.02320 0.01398 AFIX 13 H80 2 0.708200 0.595520 0.643598 11.00000 -1.20000 AFIX 0 C81 1 0.631451 0.625061 0.593581 11.00000 0.05663 0.05309 = 0.03281 0.01081 0.01854 0.00960 C82 1 0.589420 0.582579 0.599245 11.00000 0.06688 0.07409 = 0.04181 0.01995 0.01375 -0.00495 AFIX 43 H82 2 0.600871 0.562568 0.628127 11.00000 -1.20000 AFIX 0 C83 1 0.527657 0.570246 0.559315 11.00000 0.07309 0.08385 = 0.05685 0.02330 0.00466 -0.00873 AFIX 43 H83 2 0.497006 0.543259 0.563054 11.00000 -1.20000 AFIX 0 C84 1 0.512695 0.596428 0.516712 11.00000 0.07311 0.08317 = 0.05547 0.02252 0.00688 -0.00445 AFIX 43 H84 2 0.471868 0.587371 0.490847 11.00000 -1.20000 AFIX 0 C85 1 0.555849 0.635957 0.510419 11.00000 0.06591 0.06912 = 0.04755 0.01708 0.00906 0.00484 AFIX 43 H85 2 0.545446 0.654261 0.480440 11.00000 -1.20000 AFIX 0 C86 1 0.615050 0.648506 0.548951 11.00000 0.06118 0.05595 = 0.03621 0.01373 0.01689 0.00869 AFIX 43 H86 2 0.645513 0.674627 0.543977 11.00000 -1.20000 AFIX 0 C87 1 0.746197 0.651128 0.610559 11.00000 0.06203 0.06006 = 0.03303 0.00140 0.02911 0.00389 C88 1 0.762248 0.606221 0.572197 11.00000 0.06204 0.05860 = 0.02921 0.00648 0.02646 0.00941 AFIX 43 H88 2 0.743347 0.565355 0.563201 11.00000 -1.20000 AFIX 0 C89 1 0.804270 0.618384 0.546726 11.00000 0.07427 0.07270 = 0.04060 0.00692 0.03660 0.00346 AFIX 43 H89 2 0.815553 0.585308 0.522173 11.00000 -1.20000 AFIX 0 C90 1 0.831064 0.677595 0.555566 11.00000 0.09586 0.07867 = 0.06886 0.00622 0.04832 -0.00540 AFIX 43 H90 2 0.860830 0.686120 0.538293 11.00000 -1.20000 AFIX 0 C91 1 0.811042 0.724607 0.592146 11.00000 0.09861 0.07930 = 0.07562 0.00154 0.05189 -0.00925 AFIX 43 H91 2 0.824579 0.766640 0.597492 11.00000 -1.20000 AFIX 0 C92 1 0.771386 0.709251 0.620401 11.00000 0.08914 0.06463 = 0.06374 -0.00218 0.04431 -0.00565 AFIX 43 H92 2 0.761969 0.740812 0.647338 11.00000 -1.20000 AFIX 0 C93 1 0.779696 0.695234 0.839598 11.00000 0.08050 0.05979 = 0.03224 0.01004 0.01803 0.02571 AFIX 13 H93 2 0.810039 0.664912 0.829859 11.00000 -1.20000 AFIX 0 C94 1 0.738424 0.663348 0.863268 11.00000 0.10302 0.07952 = 0.04880 0.01841 0.03042 0.01640 C95 1 0.679305 0.670961 0.859226 11.00000 0.10459 0.09309 = 0.06042 0.02509 0.03234 0.01637 AFIX 43 H95 2 0.658153 0.698498 0.838828 11.00000 -1.20000 AFIX 0 C96 1 0.645142 0.639646 0.884170 11.00000 0.11456 0.10761 = 0.07098 0.03270 0.03585 0.01044 AFIX 43 H96 2 0.601427 0.644823 0.878891 11.00000 -1.20000 AFIX 0 C97 1 0.672576 0.605488 0.912891 11.00000 0.12413 0.11210 = 0.07644 0.03714 0.03689 0.01412 AFIX 43 H97 2 0.648606 0.585596 0.929425 11.00000 -1.20000 AFIX 0 C98 1 0.732205 0.595109 0.921865 11.00000 0.12490 0.11003 = 0.07630 0.04210 0.03888 0.01639 AFIX 43 H98 2 0.751677 0.569656 0.945109 11.00000 -1.20000 AFIX 0 C99 1 0.765940 0.623042 0.895819 11.00000 0.11731 0.09767 = 0.06975 0.03704 0.03661 0.02321 AFIX 43 H99 2 0.808873 0.614723 0.900078 11.00000 -1.20000 AFIX 0 C100 1 0.819232 0.751667 0.879868 11.00000 0.08377 0.06551 = 0.04225 0.00385 0.01453 0.02295 C101 1 0.805079 0.783079 0.924644 11.00000 0.09307 0.07204 = 0.04705 -0.00161 0.02091 0.01536 AFIX 43 H101 2 0.766500 0.771984 0.930013 11.00000 -1.20000 AFIX 0 C102 1 0.844756 0.830388 0.962427 11.00000 0.09766 0.07803 = 0.05918 -0.00765 0.01731 0.01521 AFIX 43 H102 2 0.835435 0.850496 0.994701 11.00000 -1.20000 AFIX 0 C103 1 0.899823 0.848272 0.951901 11.00000 0.09473 0.08265 = 0.06140 -0.00956 0.01676 0.01315 AFIX 43 H103 2 0.928433 0.880506 0.977811 11.00000 -1.20000 AFIX 0 C104 1 0.912640 0.820641 0.905967 11.00000 0.09378 0.08670 = 0.06600 -0.01183 0.02025 0.01029 AFIX 43 H104 2 0.947976 0.835614 0.897972 11.00000 -1.20000 AFIX 0 C105 1 0.873389 0.769311 0.869686 11.00000 0.08888 0.07888 = 0.05461 -0.00553 0.02132 0.01420 AFIX 43 H105 2 0.883962 0.747100 0.838636 11.00000 -1.20000 AFIX 0 C106 1 0.898849 0.526046 0.749284 11.00000 0.03602 0.04620 = 0.03064 0.02750 0.02108 0.01746 C107 1 0.914422 0.501076 0.702726 11.00000 0.05235 0.06279 = 0.03181 0.03447 0.02641 0.03255 C108 1 0.971231 0.474905 0.707477 11.00000 0.05808 0.08646 = 0.03391 0.03971 0.02900 0.04540 AFIX 43 H108 2 0.982247 0.456253 0.675682 11.00000 -1.20000 AFIX 0 C109 1 1.011938 0.475397 0.757254 11.00000 0.06293 0.10088 = 0.03739 0.04325 0.02668 0.04767 C110 1 0.996105 0.501629 0.802425 11.00000 0.05362 0.08933 = 0.03586 0.03872 0.02313 0.03513 AFIX 43 H110 2 1.025800 0.502702 0.836703 11.00000 -1.20000 AFIX 0 C111 1 0.939379 0.526922 0.801664 11.00000 0.04496 0.06081 = 0.03285 0.02902 0.01853 0.02087 C112 1 1.076327 0.447945 0.761229 11.00000 0.07654 0.15675 = 0.06026 0.05674 0.03482 0.07452 AFIX 137 H11A 2 1.102531 0.457720 0.799319 11.00000 -1.50000 H11B 2 1.097654 0.465671 0.740021 11.00000 -1.50000 H11C 2 1.069746 0.402986 0.746876 11.00000 -1.50000 AFIX 0 C113 1 0.921363 0.553750 0.852188 11.00000 0.04752 0.05745 = 0.03564 0.02286 0.02092 0.01002 AFIX 13 H113 2 0.877323 0.566399 0.839761 11.00000 -1.20000 AFIX 0 C114 1 0.918162 0.504147 0.882400 11.00000 0.05895 0.05340 = 0.03108 0.01778 0.02258 0.00701 C115 1 0.859549 0.477815 0.879431 11.00000 0.06204 0.06007 = 0.03756 0.01707 0.02553 0.00305 AFIX 43 H115 2 0.821300 0.490498 0.858823 11.00000 -1.20000 AFIX 0 C116 1 0.858652 0.433076 0.907102 11.00000 0.06728 0.06006 = 0.03805 0.01724 0.02697 0.00144 AFIX 43 H116 2 0.818689 0.414698 0.904064 11.00000 -1.20000 AFIX 0 C117 1 0.910245 0.413769 0.937954 11.00000 0.07146 0.06131 = 0.04033 0.01855 0.02627 0.00385 AFIX 43 H117 2 0.907023 0.383074 0.956598 11.00000 -1.20000 AFIX 0 C118 1 0.967607 0.439596 0.941761 11.00000 0.06855 0.05513 = 0.03640 0.01981 0.02434 0.00764 AFIX 43 H118 2 1.005187 0.426218 0.962721 11.00000 -1.20000 AFIX 0 C119 1 0.971528 0.486408 0.914564 11.00000 0.06044 0.05372 = 0.03205 0.01812 0.02308 0.00807 AFIX 43 H119 2 1.011616 0.505483 0.918820 11.00000 -1.20000 AFIX 0 C120 1 0.961439 0.611350 0.887947 11.00000 0.05378 0.05746 = 0.04580 0.02353 0.01459 0.00883 C121 1 0.957255 0.631882 0.940199 11.00000 0.06657 0.06398 = 0.04862 0.02093 0.01875 0.00638 AFIX 43 H121 2 0.931651 0.609108 0.953316 11.00000 -1.20000 AFIX 0 C122 1 0.992936 0.688986 0.974330 11.00000 0.07726 0.06596 = 0.06549 0.01700 0.01436 0.00379 AFIX 43 H122 2 0.992231 0.703665 1.010727 11.00000 -1.20000 AFIX 0 C123 1 1.027674 0.721430 0.953265 11.00000 0.07590 0.06984 = 0.07269 0.02163 0.01442 0.00160 AFIX 43 H123 2 1.050871 0.759080 0.975243 11.00000 -1.20000 AFIX 0 C124 1 1.029433 0.700820 0.902017 11.00000 0.06674 0.07021 = 0.07269 0.02343 0.01320 0.00213 AFIX 43 H124 2 1.053819 0.724054 0.888217 11.00000 -1.20000 AFIX 0 C125 1 0.995900 0.645748 0.868854 11.00000 0.05801 0.06641 = 0.05493 0.02866 0.01735 0.00492 AFIX 43 H125 2 0.997163 0.632136 0.832529 11.00000 -1.20000 AFIX 0 C126 1 0.868647 0.497091 0.646536 11.00000 0.06510 0.07624 = 0.03320 0.03562 0.02367 0.03180 AFIX 13 H126 2 0.840042 0.530861 0.652363 11.00000 -1.20000 AFIX 0 C127 1 0.824189 0.436690 0.624025 11.00000 0.09964 0.08816 = 0.03912 0.03743 0.02293 0.01135 C128 1 0.852382 0.380513 0.619661 11.00000 0.11721 0.09137 = 0.05990 0.03675 0.02532 0.01744 AFIX 43 H128 2 0.896754 0.377163 0.630671 11.00000 -1.20000 AFIX 0 C129 1 0.802067 0.323728 0.594446 11.00000 0.12548 0.09622 = 0.06684 0.03696 0.02558 0.00937 AFIX 43 H129 2 0.814611 0.282901 0.585511 11.00000 -1.20000 AFIX 0 C130 1 0.743903 0.333782 0.586252 11.00000 0.12465 0.10243 = 0.06846 0.03553 0.02260 0.00858 AFIX 43 H130 2 0.716007 0.297423 0.573681 11.00000 -1.20000 AFIX 0 C131 1 0.716305 0.384293 0.591964 11.00000 0.11557 0.10072 = 0.06847 0.03554 0.02026 0.00254 AFIX 43 H131 2 0.671848 0.385840 0.584499 11.00000 -1.20000 AFIX 0 C132 1 0.762229 0.441136 0.611875 11.00000 0.10221 0.09580 = 0.05209 0.03528 0.02088 0.00956 AFIX 43 H132 2 0.746330 0.480887 0.615760 11.00000 -1.20000 AFIX 0 C133 1 0.899517 0.513034 0.608708 11.00000 0.06829 0.09293 = 0.04003 0.04254 0.02797 0.03522 C134 1 0.887106 0.481459 0.555151 11.00000 0.07451 0.09986 = 0.04188 0.04064 0.02834 0.04135 AFIX 43 H134 2 0.858325 0.445689 0.540684 11.00000 -1.20000 AFIX 0 C135 1 0.917429 0.502427 0.521414 11.00000 0.07891 0.11180 = 0.04684 0.04373 0.03213 0.03949 AFIX 43 H135 2 0.912454 0.478724 0.485497 11.00000 -1.20000 AFIX 0 C136 1 0.953697 0.557056 0.541518 11.00000 0.08888 0.12299 = 0.05619 0.04127 0.03717 0.02754 AFIX 43 H136 2 0.972948 0.569967 0.517905 11.00000 -1.20000 AFIX 0 C137 1 0.965748 0.597440 0.595582 11.00000 0.08879 0.11809 = 0.05491 0.04453 0.03724 0.01998 AFIX 43 H137 2 0.987882 0.637166 0.607617 11.00000 -1.20000 AFIX 0 C138 1 0.940526 0.569978 0.626970 11.00000 0.08254 0.10677 = 0.04957 0.04041 0.03348 0.02234 AFIX 43 H138 2 0.950976 0.590312 0.664454 11.00000 -1.20000 AFIX 0 C139 1 0.651466 0.115954 0.748407 11.00000 0.03127 0.02130 = 0.04280 0.01554 0.02767 0.00906 C140 1 0.741683 0.069308 0.752087 11.00000 0.03471 0.02516 = 0.04245 0.01558 0.02892 0.00966 AFIX 43 H140 2 0.784037 0.062388 0.752523 11.00000 -1.20000 AFIX 0 C141 1 0.699216 0.029346 0.754755 11.00000 0.03565 0.02477 = 0.04472 0.01695 0.02847 0.00969 AFIX 43 H141 2 0.705687 -0.011886 0.757666 11.00000 -1.20000 AFIX 0 C142 1 0.584574 0.030581 0.751895 11.00000 0.03501 0.03031 = 0.03512 0.01318 0.02209 0.00091 C143 1 0.572275 0.033073 0.800539 11.00000 0.03588 0.04239 = 0.03448 0.01288 0.02041 -0.00358 C144 1 0.517268 0.005482 0.799393 11.00000 0.04038 0.05735 = 0.03115 0.01096 0.01859 -0.01344 AFIX 43 H144 2 0.508529 0.007378 0.832620 11.00000 -1.20000 AFIX 0 C145 1 0.472874 -0.025836 0.750328 11.00000 0.04282 0.05951 = 0.03119 0.01163 0.01672 -0.01720 C146 1 0.487818 -0.028572 0.704543 11.00000 0.04562 0.05544 = 0.03120 0.00932 0.01747 -0.01792 AFIX 43 H146 2 0.458724 -0.051060 0.671340 11.00000 -1.20000 AFIX 0 C147 1 0.543513 -0.000563 0.701953 11.00000 0.04327 0.04140 = 0.03707 0.01215 0.02052 -0.00742 C148 1 0.412226 -0.053777 0.750521 11.00000 0.04963 0.09982 = 0.02918 0.01461 0.01249 -0.03614 AFIX 137 H14A 2 0.376919 -0.035473 0.728873 11.00000 -1.50000 H14B 2 0.410540 -0.045833 0.787935 11.00000 -1.50000 H14C 2 0.409179 -0.098470 0.734882 11.00000 -1.50000 AFIX 0 C149 1 0.555785 -0.000784 0.649261 11.00000 0.05650 0.05066 = 0.04179 0.01714 0.02895 0.00044 AFIX 13 H149 2 0.593050 0.029626 0.659159 11.00000 -1.20000 AFIX 0 C150 1 0.576586 -0.062486 0.623024 11.00000 0.08104 0.06023 = 0.05096 0.01420 0.02993 0.01400 C151 1 0.547430 -0.118618 0.615134 11.00000 0.09309 0.06316 = 0.07081 0.01667 0.03267 0.01049 AFIX 43 H151 2 0.512390 -0.122865 0.628019 11.00000 -1.20000 AFIX 0 C152 1 0.571708 -0.172957 0.585935 11.00000 0.09938 0.07103 = 0.07368 0.01169 0.02654 0.02019 AFIX 43 H152 2 0.548252 -0.212051 0.572893 11.00000 -1.20000 AFIX 0 C153 1 0.625316 -0.165703 0.578768 11.00000 0.09902 0.08336 = 0.07128 0.01194 0.02659 0.02002 AFIX 43 H153 2 0.643574 -0.202085 0.565208 11.00000 -1.20000 AFIX 0 C154 1 0.657325 -0.113569 0.588171 11.00000 0.09795 0.08548 = 0.07472 0.00678 0.03665 0.02184 AFIX 43 H154 2 0.695160 -0.111469 0.578612 11.00000 -1.20000 AFIX 0 C155 1 0.633875 -0.061253 0.612717 11.00000 0.08673 0.07849 = 0.06649 0.00965 0.03720 0.01394 AFIX 43 H155 2 0.658170 -0.022839 0.622927 11.00000 -1.20000 AFIX 0 C156 1 0.503216 0.023620 0.611418 11.00000 0.08305 0.07497 = 0.06321 0.02436 0.01675 0.01567 C157 1 0.406587 0.006757 0.525327 11.00000 0.12601 0.10697 = 0.09704 0.01442 -0.01153 0.03884 AFIX 43 H157 2 0.375600 -0.022606 0.498393 11.00000 -1.20000 AFIX 0 C158 1 0.403164 0.070005 0.539471 11.00000 0.12374 0.10441 = 0.10635 0.01767 -0.00351 0.03816 AFIX 43 H158 2 0.378306 0.090394 0.513870 11.00000 -1.20000 AFIX 0 C159 1 0.436842 0.103791 0.592108 11.00000 0.11521 0.09605 = 0.10853 0.01914 -0.00242 0.03200 AFIX 43 H159 2 0.430044 0.146322 0.602594 11.00000 -1.20000 AFIX 0 C160 1 0.479133 0.078810 0.629371 11.00000 0.09547 0.08521 = 0.09382 0.01239 0.00674 0.02501 AFIX 43 H160 2 0.491589 0.099235 0.666915 11.00000 -1.20000 AFIX 0 C161 1 0.619357 0.071258 0.854970 11.00000 0.03988 0.05060 = 0.04127 0.00733 0.01549 0.00233 AFIX 13 H161 2 0.643416 0.102558 0.845439 11.00000 -1.20000 AFIX 0 C162 1 0.666634 0.032973 0.882019 11.00000 0.04848 0.05957 = 0.04768 0.00781 0.01498 0.01199 C163 1 0.661973 -0.030617 0.870978 11.00000 0.06395 0.06004 = 0.05835 0.00840 0.00630 0.01338 AFIX 43 H163 2 0.626417 -0.053328 0.843287 11.00000 -1.20000 AFIX 0 C164 1 0.707728 -0.061722 0.899237 11.00000 0.07396 0.06719 = 0.06698 0.00869 0.00101 0.01979 AFIX 43 H164 2 0.705470 -0.105608 0.889176 11.00000 -1.20000 AFIX 0 C165 1 0.758320 -0.028363 0.943410 11.00000 0.07080 0.07273 = 0.06516 0.00877 0.00346 0.01912 AFIX 43 H165 2 0.788492 -0.049913 0.964472 11.00000 -1.20000 AFIX 0 C166 1 0.763787 0.033903 0.955660 11.00000 0.05955 0.07206 = 0.06059 0.00777 0.00952 0.01755 AFIX 43 H166 2 0.798548 0.056527 0.984339 11.00000 -1.20000 AFIX 0 C167 1 0.718807 0.063697 0.926335 11.00000 0.05042 0.06607 = 0.05235 0.00554 0.01349 0.01231 AFIX 43 H167 2 0.722433 0.107609 0.936008 11.00000 -1.20000 AFIX 0 C168 1 0.583600 0.107513 0.892386 11.00000 0.04745 0.05510 = 0.03949 0.00898 0.01603 0.00848 C169 1 0.577724 0.088724 0.936379 11.00000 0.04848 0.05924 = 0.04156 0.01119 0.01754 0.01064 AFIX 43 H169 2 0.595636 0.051887 0.943556 11.00000 -1.20000 AFIX 0 C170 1 0.546302 0.122119 0.970659 11.00000 0.05679 0.06893 = 0.04792 0.01043 0.02297 0.01549 AFIX 43 H170 2 0.543590 0.109498 1.001680 11.00000 -1.20000 AFIX 0 C171 1 0.518950 0.174682 0.957975 11.00000 0.06654 0.07142 = 0.04954 0.00949 0.02275 0.02149 AFIX 43 H171 2 0.494682 0.196971 0.979202 11.00000 -1.20000 AFIX 0 C172 1 0.526576 0.194661 0.915313 11.00000 0.06829 0.06843 = 0.05005 0.00920 0.02226 0.01987 AFIX 43 H172 2 0.510376 0.232275 0.908526 11.00000 -1.20000 AFIX 0 C173 1 0.557558 0.160304 0.882561 11.00000 0.06163 0.05952 = 0.04369 0.01109 0.01756 0.01603 AFIX 43 H173 2 0.561079 0.173549 0.852049 11.00000 -1.20000 AFIX 0 C174 1 0.740397 0.179749 0.745034 11.00000 0.04501 0.02700 = 0.04327 0.01176 0.03141 0.00010 C175 1 0.734880 0.191024 0.697094 11.00000 0.07627 0.04110 = 0.04618 0.01396 0.03305 -0.01217 C176 1 0.765234 0.247115 0.695935 11.00000 0.07639 0.04225 = 0.03780 0.01230 0.02565 -0.01631 AFIX 43 H176 2 0.763885 0.255652 0.662290 11.00000 -1.20000 AFIX 0 C177 1 0.796912 0.289177 0.745055 11.00000 0.06857 0.03530 = 0.03824 0.01291 0.02290 -0.01116 C178 1 0.801032 0.276333 0.792928 11.00000 0.04940 0.02676 = 0.03748 0.01234 0.02322 0.00209 AFIX 43 H178 2 0.822095 0.305990 0.825696 11.00000 -1.20000 AFIX 0 C179 1 0.775119 0.220491 0.795658 11.00000 0.04593 0.02535 = 0.04226 0.01407 0.02614 0.00624 C180 1 0.827910 0.349726 0.741493 11.00000 0.10299 0.04713 = 0.04420 0.01472 0.02367 -0.02976 AFIX 137 H18A 2 0.846123 0.376438 0.778125 11.00000 -1.50000 H18B 2 0.795840 0.371192 0.719803 11.00000 -1.50000 H18C 2 0.861349 0.339797 0.724299 11.00000 -1.50000 AFIX 0 C181 1 0.783640 0.205399 0.849983 11.00000 0.05641 0.03828 = 0.04468 0.02129 0.02763 0.01098 AFIX 13 H181 2 0.751989 0.170004 0.842563 11.00000 -1.20000 AFIX 0 C182 1 0.846997 0.181493 0.869514 11.00000 0.06110 0.05102 = 0.04061 0.02042 0.02643 0.01847 C183 1 0.902906 0.209994 0.871060 11.00000 0.06127 0.05424 = 0.04378 0.01638 0.02850 0.01722 AFIX 43 H183 2 0.901538 0.245103 0.856509 11.00000 -1.20000 AFIX 0 C184 1 0.961634 0.188707 0.893447 11.00000 0.06723 0.06933 = 0.05516 0.01549 0.02438 0.02481 AFIX 43 H184 2 0.999774 0.209718 0.895285 11.00000 -1.20000 AFIX 0 C185 1 0.962736 0.136568 0.912732 11.00000 0.08137 0.07438 = 0.06294 0.02227 0.02295 0.02348 AFIX 43 H185 2 1.002175 0.120453 0.926230 11.00000 -1.20000 AFIX 0 C186 1 0.911299 0.108709 0.913007 11.00000 0.08101 0.07234 = 0.06176 0.02887 0.02071 0.02482 AFIX 43 H186 2 0.913648 0.073683 0.927771 11.00000 -1.20000 AFIX 0 C187 1 0.850814 0.131061 0.890895 11.00000 0.07659 0.06161 = 0.05357 0.03138 0.02614 0.01818 AFIX 43 H187 2 0.813334 0.110679 0.891150 11.00000 -1.20000 AFIX 0 C188 1 0.767647 0.255791 0.889799 11.00000 0.07029 0.04763 = 0.04860 0.02265 0.03141 0.02109 C189 1 0.808953 0.289734 0.936903 11.00000 0.07568 0.05665 = 0.05303 0.01885 0.03078 0.01942 AFIX 43 H189 2 0.852512 0.282587 0.944315 11.00000 -1.20000 AFIX 0 C190 1 0.790304 0.334926 0.975194 11.00000 0.08758 0.06656 = 0.06232 0.01453 0.03732 0.02260 AFIX 43 H190 2 0.820417 0.359587 1.006681 11.00000 -1.20000 AFIX 0 C191 1 0.726140 0.341765 0.964860 11.00000 0.08813 0.07435 = 0.07693 0.01114 0.03898 0.02529 AFIX 43 H191 2 0.712170 0.371268 0.990370 11.00000 -1.20000 AFIX 0 C192 1 0.679859 0.305768 0.916850 11.00000 0.08344 0.08056 = 0.08004 0.01036 0.03891 0.02597 AFIX 43 H192 2 0.636141 0.312051 0.909824 11.00000 -1.20000 AFIX 0 C193 1 0.701350 0.261626 0.881251 11.00000 0.07347 0.07131 = 0.06838 0.01647 0.03299 0.02352 AFIX 43 H193 2 0.671724 0.234871 0.850765 11.00000 -1.20000 AFIX 0 C194 1 0.702932 0.143545 0.644046 11.00000 0.10598 0.06743 = 0.06494 -0.00203 0.02656 -0.00885 AFIX 13 H194 2 0.682166 0.110033 0.653776 11.00000 -1.20000 AFIX 0 C195 1 0.747320 0.113406 0.615114 11.00000 0.13118 0.09640 = 0.07893 0.00423 0.04078 0.01465 C196 1 0.776222 0.059468 0.615282 11.00000 0.15040 0.10937 = 0.09646 0.00951 0.04562 0.02708 AFIX 43 H196 2 0.768772 0.039177 0.640760 11.00000 -1.20000 AFIX 0 C197 1 0.814196 0.027910 0.586162 11.00000 0.15782 0.12136 = 0.10375 0.01171 0.05319 0.03332 AFIX 43 H197 2 0.830073 -0.010581 0.590648 11.00000 -1.20000 AFIX 0 C198 1 0.826567 0.057969 0.550107 11.00000 0.16608 0.13191 = 0.11319 0.01864 0.05553 0.03049 AFIX 43 H198 2 0.855788 0.041518 0.531522 11.00000 -1.20000 AFIX 0 C199 1 0.797637 0.112665 0.539265 11.00000 0.16004 0.12928 = 0.10539 0.01699 0.05925 0.02695 AFIX 43 H199 2 0.800737 0.129818 0.510575 11.00000 -1.20000 AFIX 0 C200 1 0.763515 0.138743 0.576332 11.00000 0.15000 0.11520 = 0.09762 0.01555 0.05357 0.01868 AFIX 43 H200 2 0.749804 0.178693 0.574670 11.00000 -1.20000 AFIX 0 C201 1 0.652838 0.171091 0.610674 11.00000 0.13178 0.09194 = 0.08392 -0.00702 0.01360 0.01408 C202 1 0.621654 0.142263 0.556299 11.00000 0.16278 0.12773 = 0.09811 -0.02160 -0.00231 0.04499 AFIX 43 H202 2 0.638800 0.106529 0.540050 11.00000 -1.20000 AFIX 0 C203 1 0.566211 0.162040 0.523167 11.00000 0.17301 0.13977 = 0.11701 -0.02159 -0.01176 0.05187 AFIX 43 H203 2 0.547860 0.141412 0.485982 11.00000 -1.20000 AFIX 0 C204 1 0.540164 0.213592 0.548378 11.00000 0.16700 0.13344 = 0.12186 -0.02239 -0.00624 0.04594 AFIX 43 H204 2 0.500337 0.225136 0.529436 11.00000 -1.20000 AFIX 0 C205 1 0.570779 0.246859 0.598945 11.00000 0.15181 0.11936 = 0.11601 -0.01565 0.00508 0.03271 AFIX 43 H205 2 0.559190 0.286585 0.613712 11.00000 -1.20000 AFIX 0 C206 1 0.619662 0.219608 0.627598 11.00000 0.13975 0.10497 = 0.10496 -0.01488 0.01301 0.02148 AFIX 43 H206 2 0.632963 0.237200 0.665689 11.00000 -1.20000 AFIX 0 C207 1 0.327340 0.395876 0.748080 11.00000 0.02356 0.02744 = 0.03846 0.01818 0.02132 0.02135 C208 1 0.281830 0.482932 0.751438 11.00000 0.02923 0.03189 = 0.04186 0.02285 0.02423 0.02604 AFIX 43 H208 2 0.274578 0.524800 0.751266 11.00000 -1.20000 AFIX 0 C209 1 0.239729 0.440534 0.754546 11.00000 0.02579 0.03318 = 0.03887 0.02408 0.02226 0.02755 AFIX 43 H209 2 0.198773 0.447127 0.758184 11.00000 -1.20000 AFIX 0 C210 1 0.243254 0.329740 0.754724 11.00000 0.02146 0.02796 = 0.03242 0.01545 0.02198 0.01903 C211 1 0.215799 0.284667 0.706451 11.00000 0.02576 0.03670 = 0.03473 0.00834 0.02452 0.01379 C212 1 0.189804 0.229166 0.712364 11.00000 0.04368 0.03959 = 0.03715 0.00871 0.02208 0.00469 AFIX 43 H212 2 0.170723 0.197151 0.680738 11.00000 -1.20000 AFIX 0 C213 1 0.191379 0.220432 0.761864 11.00000 0.05643 0.04053 = 0.03745 0.00839 0.02260 -0.00068 C214 1 0.218992 0.267769 0.807975 11.00000 0.04801 0.03634 = 0.03306 0.01260 0.02475 0.00227 AFIX 43 H214 2 0.220757 0.261685 0.842540 11.00000 -1.20000 AFIX 0 C215 1 0.243722 0.322813 0.805354 11.00000 0.03584 0.03564 = 0.03359 0.01498 0.02278 0.00724 C216 1 0.165365 0.160183 0.766319 11.00000 0.09737 0.05015 = 0.05511 0.01333 0.02654 -0.01737 AFIX 137 H21A 2 0.161093 0.128347 0.732747 11.00000 -1.50000 H21B 2 0.123847 0.165464 0.772053 11.00000 -1.50000 H21C 2 0.194237 0.147559 0.797054 11.00000 -1.50000 AFIX 0 C217 1 0.273428 0.373826 0.857580 11.00000 0.04636 0.03957 = 0.03745 0.01357 0.01900 0.00742 AFIX 13 H217 2 0.289957 0.408189 0.845864 11.00000 -1.20000 AFIX 0 C218 1 0.227158 0.400890 0.885728 11.00000 0.05223 0.05623 = 0.04326 0.00850 0.02110 0.01192 C219 1 0.167737 0.381559 0.876126 11.00000 0.05716 0.07240 = 0.05917 -0.00381 0.02742 0.00615 AFIX 43 H219 2 0.150712 0.346190 0.847043 11.00000 -1.20000 AFIX 0 C220 1 0.128727 0.408721 0.905003 11.00000 0.06219 0.08942 = 0.07111 -0.01405 0.03222 0.00517 AFIX 43 H220 2 0.087008 0.390675 0.896384 11.00000 -1.20000 AFIX 0 C221 1 0.148058 0.459682 0.944727 11.00000 0.06240 0.09041 = 0.07336 -0.01704 0.03304 0.00516 AFIX 43 H221 2 0.120215 0.478673 0.963825 11.00000 -1.20000 AFIX 0 C222 1 0.206403 0.483564 0.957303 11.00000 0.06447 0.08690 = 0.07444 -0.01367 0.03227 0.00620 AFIX 43 H222 2 0.221182 0.520015 0.985694 11.00000 -1.20000 AFIX 0 C223 1 0.245897 0.455263 0.928949 11.00000 0.06019 0.07192 = 0.06237 -0.00632 0.02621 0.00716 AFIX 43 H223 2 0.287935 0.473037 0.938807 11.00000 -1.20000 AFIX 0 C224 1 0.330411 0.353343 0.895907 11.00000 0.04990 0.04971 = 0.04662 0.01678 0.01566 0.00922 C225 1 0.324628 0.333698 0.940185 11.00000 0.05716 0.05526 = 0.04870 0.01894 0.01979 0.01262 AFIX 43 H225 2 0.284893 0.331764 0.946698 11.00000 -1.20000 AFIX 0 C226 1 0.381366 0.316031 0.976602 11.00000 0.06722 0.05954 = 0.05836 0.01536 0.01132 0.01736 AFIX 43 H226 2 0.379489 0.301877 1.007146 11.00000 -1.20000 AFIX 0 C227 1 0.437258 0.320615 0.965108 11.00000 0.06706 0.06191 = 0.06385 0.01134 0.01379 0.01478 AFIX 43 H227 2 0.474263 0.310002 0.989101 11.00000 -1.20000 AFIX 0 C228 1 0.443082 0.339056 0.922315 11.00000 0.05922 0.06411 = 0.06580 0.01344 0.01330 0.01455 AFIX 43 H228 2 0.482539 0.341263 0.915361 11.00000 -1.20000 AFIX 0 C229 1 0.387013 0.355052 0.888084 11.00000 0.05279 0.06337 = 0.05933 0.02005 0.02097 0.00953 AFIX 43 H229 2 0.389821 0.367977 0.857225 11.00000 -1.20000 AFIX 0 C230 1 0.210323 0.296462 0.652005 11.00000 0.04033 0.05634 = 0.03568 0.01230 0.02420 0.00270 AFIX 13 H230 2 0.248355 0.324179 0.657488 11.00000 -1.20000 AFIX 0 C231 1 0.154467 0.330260 0.630935 11.00000 0.04606 0.07085 = 0.05174 0.02215 0.02295 0.01091 C232 1 0.094784 0.313812 0.631061 11.00000 0.04844 0.07928 = 0.06698 0.02545 0.02723 0.01197 AFIX 43 H232 2 0.089130 0.279502 0.645020 11.00000 -1.20000 AFIX 0 C233 1 0.042641 0.344999 0.611771 11.00000 0.05391 0.08777 = 0.07777 0.03000 0.02601 0.01764 AFIX 43 H233 2 0.001726 0.330576 0.610336 11.00000 -1.20000 AFIX 0 C234 1 0.050385 0.395329 0.595275 11.00000 0.05712 0.09070 = 0.07600 0.03301 0.01838 0.01498 AFIX 43 H234 2 0.014449 0.416310 0.581391 11.00000 -1.20000 AFIX 0 C235 1 0.111693 0.418724 0.597931 11.00000 0.05714 0.09128 = 0.07892 0.04064 0.01490 0.01555 AFIX 43 H235 2 0.117537 0.456180 0.588315 11.00000 -1.20000 AFIX 0 C236 1 0.161408 0.384789 0.614908 11.00000 0.04993 0.08151 = 0.06976 0.03729 0.01569 0.00805 AFIX 43 H236 2 0.202333 0.398659 0.615906 11.00000 -1.20000 AFIX 0 C237 1 0.214766 0.236114 0.610213 11.00000 0.05975 0.06463 = 0.04472 0.00463 0.03240 0.00087 C238 1 0.265208 0.201377 0.621190 11.00000 0.06879 0.07089 = 0.05440 0.00046 0.02921 0.00720 AFIX 43 H238 2 0.296706 0.214478 0.655432 11.00000 -1.20000 AFIX 0 C239 1 0.273255 0.147754 0.585093 11.00000 0.08540 0.08177 = 0.06335 -0.00710 0.03128 0.01211 AFIX 43 H239 2 0.307001 0.122490 0.594738 11.00000 -1.20000 AFIX 0 C240 1 0.229466 0.134054 0.535079 11.00000 0.09351 0.09014 = 0.06353 -0.00982 0.02814 0.01122 AFIX 43 H240 2 0.232550 0.097369 0.509475 11.00000 -1.20000 AFIX 0 C241 1 0.179766 0.171472 0.519292 11.00000 0.09088 0.08922 = 0.06008 -0.00914 0.02685 0.00779 AFIX 43 H241 2 0.152762 0.162041 0.482893 11.00000 -1.20000 AFIX 0 C242 1 0.170593 0.222388 0.557520 11.00000 0.07702 0.07924 = 0.04868 0.00038 0.02498 0.00279 AFIX 43 H242 2 0.136029 0.246961 0.548584 11.00000 -1.20000 AFIX 0 C243 1 0.389562 0.487176 0.745109 11.00000 0.02982 0.03543 = 0.03033 0.01619 0.01982 0.01620 C244 1 0.438885 0.512607 0.792808 11.00000 0.03830 0.04785 = 0.03196 0.02033 0.01695 0.00757 C245 1 0.489239 0.544702 0.788320 11.00000 0.04062 0.05788 = 0.02676 0.01702 0.01319 0.00003 AFIX 43 H245 2 0.522185 0.563680 0.820377 11.00000 -1.20000 AFIX 0 C246 1 0.493535 0.550263 0.739091 11.00000 0.04421 0.06258 = 0.02707 0.01636 0.01356 -0.00139 C247 1 0.444138 0.521709 0.691716 11.00000 0.04155 0.05658 = 0.02447 0.01623 0.01553 0.00170 AFIX 43 H247 2 0.446445 0.524050 0.657104 11.00000 -1.20000 AFIX 0 C248 1 0.392673 0.490502 0.695558 11.00000 0.03681 0.04754 = 0.02844 0.01563 0.01743 0.00697 C249 1 0.547609 0.589418 0.734326 11.00000 0.06603 0.09445 = 0.04171 0.01460 0.02077 -0.02597 AFIX 137 H24A 2 0.560833 0.624937 0.765949 11.00000 -1.50000 H24B 2 0.533050 0.604083 0.701136 11.00000 -1.50000 H24C 2 0.583448 0.564218 0.732855 11.00000 -1.50000 AFIX 0 C250 1 0.339627 0.458077 0.642878 11.00000 0.03917 0.05507 = 0.02902 0.01155 0.01701 0.00843 AFIX 13 H250 2 0.301721 0.451991 0.654703 11.00000 -1.20000 AFIX 0 C251 1 0.320557 0.497645 0.604298 11.00000 0.05710 0.05779 = 0.03160 0.01455 0.00691 0.00188 C252 1 0.275968 0.539902 0.609710 11.00000 0.06759 0.06892 = 0.03819 0.01390 0.00731 0.01270 AFIX 43 H252 2 0.257046 0.541642 0.637727 11.00000 -1.20000 AFIX 0 C253 1 0.258126 0.578683 0.577135 11.00000 0.07930 0.07153 = 0.04121 0.01723 0.00575 0.01338 AFIX 43 H253 2 0.227671 0.607297 0.582693 11.00000 -1.20000 AFIX 0 C254 1 0.282896 0.576864 0.537706 11.00000 0.08008 0.06920 = 0.03944 0.01437 0.00402 0.00664 AFIX 43 H254 2 0.269021 0.604187 0.514869 11.00000 -1.20000 AFIX 0 C255 1 0.327254 0.538030 0.527854 11.00000 0.07294 0.06060 = 0.03368 0.01606 0.00366 -0.00219 AFIX 43 H255 2 0.344432 0.537545 0.498979 11.00000 -1.20000 AFIX 0 C256 1 0.346588 0.498241 0.562926 11.00000 0.06174 0.05859 = 0.03141 0.01342 0.00773 -0.00196 AFIX 43 H256 2 0.378410 0.471075 0.557972 11.00000 -1.20000 AFIX 0 C257 1 0.356325 0.391905 0.618639 11.00000 0.04568 0.05503 = 0.03009 0.01600 0.02587 0.01058 C258 1 0.312914 0.356515 0.570834 11.00000 0.04938 0.05926 = 0.03215 0.01434 0.02648 0.00760 AFIX 43 H258 2 0.275805 0.374336 0.554243 11.00000 -1.20000 AFIX 0 C259 1 0.322181 0.297648 0.547502 11.00000 0.06026 0.06091 = 0.03865 0.01186 0.03007 0.00879 AFIX 43 H259 2 0.292300 0.275074 0.514799 11.00000 -1.20000 AFIX 0 C260 1 0.374496 0.271385 0.571325 11.00000 0.06512 0.06578 = 0.04306 0.01284 0.03077 0.01402 AFIX 43 H260 2 0.381249 0.230230 0.555204 11.00000 -1.20000 AFIX 0 C261 1 0.417759 0.303929 0.618609 11.00000 0.06112 0.06288 = 0.04533 0.01262 0.02855 0.02005 AFIX 43 H261 2 0.453777 0.285066 0.635743 11.00000 -1.20000 AFIX 0 C262 1 0.408379 0.365064 0.641344 11.00000 0.04894 0.06060 = 0.03254 0.01711 0.02859 0.01676 AFIX 43 H262 2 0.439132 0.388072 0.673278 11.00000 -1.20000 AFIX 0 C263 1 0.434053 0.507948 0.848019 11.00000 0.06505 0.06366 = 0.03600 0.02547 0.02545 0.00552 AFIX 13 H263 2 0.402346 0.472904 0.841506 11.00000 -1.20000 AFIX 0 C264 1 0.409557 0.568000 0.876075 11.00000 0.09468 0.08092 = 0.06918 0.02024 0.04334 0.01864 C265 1 0.426614 0.624816 0.880979 11.00000 0.10172 0.08167 = 0.08935 0.02459 0.04712 0.02075 AFIX 43 H265 2 0.457261 0.631132 0.863829 11.00000 -1.20000 AFIX 0 C266 1 0.406191 0.677519 0.907837 11.00000 0.11527 0.09291 = 0.10921 0.01726 0.05086 0.02813 AFIX 43 H266 2 0.425151 0.717763 0.913749 11.00000 -1.20000 AFIX 0 C267 1 0.360815 0.667486 0.923533 11.00000 0.12578 0.11147 = 0.12205 0.00900 0.06207 0.01822 AFIX 43 H267 2 0.351481 0.701356 0.948623 11.00000 -1.20000 AFIX 0 C268 1 0.324563 0.618085 0.910896 11.00000 0.12587 0.11470 = 0.12144 0.00517 0.06633 0.01669 AFIX 43 H268 2 0.283388 0.617856 0.914840 11.00000 -1.20000 AFIX 0 C269 1 0.353733 0.559591 0.888896 11.00000 0.11312 0.10687 = 0.10638 0.01023 0.06611 0.00923 AFIX 43 H269 2 0.335003 0.519558 0.884143 11.00000 -1.20000 AFIX 0 C270 1 0.495777 0.494870 0.884938 11.00000 0.07224 0.05876 = 0.04157 0.02628 0.01883 0.00438 C271 1 0.522703 0.526445 0.937148 11.00000 0.09957 0.07051 = 0.04692 0.02048 0.00710 0.01817 AFIX 43 H271 2 0.503358 0.561866 0.951048 11.00000 -1.20000 AFIX 0 C272 1 0.574588 0.511021 0.970275 11.00000 0.11108 0.08127 = 0.06379 0.01839 -0.00470 0.02557 AFIX 43 H272 2 0.590816 0.534372 1.006900 11.00000 -1.20000 AFIX 0 C273 1 0.604020 0.461501 0.951062 11.00000 0.10950 0.08093 = 0.07054 0.01955 -0.00100 0.02522 AFIX 43 H273 2 0.639020 0.448292 0.975287 11.00000 -1.20000 AFIX 0 C274 1 0.583630 0.429329 0.895867 11.00000 0.08833 0.07372 = 0.06915 0.02207 0.00605 0.01391 AFIX 43 H274 2 0.607742 0.398729 0.881221 11.00000 -1.20000 AFIX 0 C275 1 0.527822 0.443844 0.864206 11.00000 0.07697 0.06459 = 0.05025 0.02211 0.01809 0.00889 AFIX 43 H275 2 0.510107 0.419747 0.827994 11.00000 -1.20000 AFIX 0 N1 3 1.141109 0.962341 0.752600 11.00000 0.03588 0.03351 = 0.03381 0.01231 0.02446 -0.00067 N2 3 1.210572 0.894646 0.752490 11.00000 0.03694 0.03336 = 0.03822 0.01515 0.02345 -0.00071 N3 3 0.767750 0.613265 0.737289 11.00000 0.02619 0.03056 = 0.02005 0.01035 0.01613 0.00688 N4 3 0.840045 0.552184 0.744910 11.00000 0.02964 0.03185 = 0.01943 0.01462 0.01332 0.00792 N5 3 0.643673 0.058376 0.752546 11.00000 0.03299 0.02000 = 0.03540 0.01385 0.02411 0.00677 N6 3 0.712152 0.122569 0.748576 11.00000 0.03175 0.02438 = 0.03778 0.01355 0.02690 0.00549 N7 3 0.268346 0.387462 0.751380 11.00000 0.01793 0.02970 = 0.03454 0.02062 0.01680 0.02033 N8 3 0.336209 0.455555 0.748605 11.00000 0.02636 0.02729 = 0.03368 0.01811 0.02099 0.02096 HKLF 4 REM cnmsb4_20170609 in P-1 REM R1 = 0.1974 for 16177 Fo > 4sig(Fo) and 0.3072 for all 35056 data REM 2691 parameters refined using 6322 restraints END WGHT 0.1445 276.2691 REM Highest difference peak 1.245, deepest hole -0.967, 1-sigma level 0.132 Q1 1 0.4786 0.2333 0.7633 11.00000 0.05 1.24 Q2 1 0.5931 0.1820 0.7826 11.00000 0.05 1.24 Q3 1 0.3563 0.3651 0.7491 11.00000 0.05 1.18 Q4 1 1.0961 0.8402 0.7782 11.00000 0.05 1.04 Q5 1 0.8972 0.6746 0.7776 11.00000 0.05 1.01 Q6 1 0.8295 0.0835 0.5971 11.00000 0.05 1.00 Q7 1 0.9565 0.8292 0.7494 11.00000 0.05 0.98 Q8 1 0.6655 0.1876 0.5515 11.00000 0.05 0.95 Q9 1 0.7823 0.1205 0.6193 11.00000 0.05 0.93 Q10 1 0.7962 0.1291 0.6284 11.00000 0.05 0.91 Q11 1 0.5397 0.1906 0.7324 11.00000 0.05 0.87 Q12 1 0.5513 0.2011 0.7396 11.00000 0.05 0.87 Q13 1 0.6401 0.4764 0.7484 11.00000 0.05 0.86 Q14 1 0.4206 0.3282 0.7311 11.00000 0.05 0.84 Q15 1 1.0415 0.8505 0.7346 11.00000 0.05 0.83 Q16 1 0.6194 0.2009 0.5122 11.00000 0.05 0.81 Q17 1 0.3955 0.3275 0.7102 11.00000 0.05 0.81 Q18 1 1.0077 0.7300 0.7479 11.00000 0.05 0.81 Q19 1 0.5827 0.2492 0.5263 11.00000 0.05 0.78 Q20 1 0.3833 0.3400 0.7801 11.00000 0.05 0.77 ; _shelx_res_checksum 38469 _shelx_fab_file ; 2 0 0 102.38 0.00 3 0 0 -11.70 0.00 4 0 0 -86.84 0.00 5 0 0 61.59 0.00 6 0 0 67.79 0.00 7 0 0 -3.43 0.00 8 0 0 -4.50 0.00 9 0 0 5.08 0.00 10 0 0 -5.63 0.00 11 0 0 12.13 0.00 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5.04 0.00 15 -14 14 -9.50 0.00 -21 -13 14 1.62 0.00 16 -12 14 6.35 0.00 -22 -11 14 -1.25 0.00 -23 -9 14 6.69 0.00 17 -9 14 0.09 0.00 -24 -5 14 -2.33 0.00 17 0 14 4.83 0.00 -24 2 14 4.74 0.00 -24 3 14 4.50 0.00 -23 6 14 4.08 0.00 15 6 14 0.40 0.00 13 9 14 2.28 0.00 -21 10 14 -2.34 0.00 8 14 14 2.59 0.00 5 16 14 3.89 0.00 -13 17 14 -5.49 0.00 3 17 14 3.81 0.00 -10 18 14 4.55 0.00 0 18 14 0.67 0.00 -2 -24 15 3.05 0.00 -8 -23 15 8.09 0.00 4 -23 15 0.61 0.00 6 -22 15 -1.67 0.00 8 -21 15 0.53 0.00 14 -15 15 7.82 0.00 15 -13 15 4.22 0.00 -22 -11 15 3.90 0.00 16 -10 15 -2.81 0.00 -23 -8 15 -0.14 0.00 -24 -4 15 -0.47 0.00 -24 -3 15 -5.53 0.00 -24 -2 15 9.08 0.00 -24 -1 15 10.65 0.00 -24 0 15 -4.95 0.00 -24 1 15 -8.07 0.00 16 1 15 -1.24 0.00 15 4 15 -2.59 0.00 -23 5 15 -9.99 0.00 14 6 15 -1.70 0.00 12 9 15 1.94 0.00 -20 11 15 5.92 0.00 -19 12 15 -12.00 0.00 -18 13 15 2.18 0.00 -17 14 15 -10.72 0.00 7 14 15 -1.38 0.00 -11 17 15 -4.61 0.00 1 17 15 -2.54 0.00 -6 18 15 -0.16 0.00 -5 18 15 -1.11 0.00 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-6.40 0.00 14 2 17 -2.43 0.00 -23 3 17 -5.44 0.00 -22 6 17 1.89 0.00 -21 8 17 16.31 0.00 10 9 17 1.31 0.00 9 10 17 -2.27 0.00 8 11 17 -1.05 0.00 7 12 17 -0.55 0.00 -15 14 17 -11.21 0.00 4 14 17 2.49 0.00 -13 15 17 -3.92 0.00 2 15 17 3.63 0.00 -10 16 17 -4.53 0.00 -2 16 17 -5.32 0.00 -1 16 17 -4.77 0.00 2 -22 18 -13.73 0.00 -11 -21 18 -1.04 0.00 5 -21 18 -1.08 0.00 -13 -20 18 -4.29 0.00 8 -19 18 0.37 0.00 9 -18 18 12.67 0.00 -17 -17 18 -4.32 0.00 10 -17 18 3.89 0.00 11 -16 18 4.96 0.00 -20 -13 18 -7.72 0.00 13 -12 18 -1.36 0.00 -22 -9 18 6.83 0.00 14 -9 18 -4.64 0.00 -23 -5 18 -1.75 0.00 14 -1 18 -4.54 0.00 -23 0 18 2.22 0.00 -23 1 18 -15.86 0.00 13 2 18 -1.41 0.00 -22 5 18 2.00 0.00 11 6 18 1.16 0.00 -21 7 18 4.84 0.00 9 9 18 -0.83 0.00 8 10 18 -0.74 0.00 -15 13 18 -7.37 0.00 4 13 18 -0.51 0.00 2 14 18 -0.76 0.00 -11 15 18 1.93 0.00 -1 15 18 -0.25 0.00 -7 -22 19 -3.14 0.00 0 -22 19 -9.50 0.00 1 -22 19 1.86 0.00 -10 -21 19 1.32 0.00 -14 -19 19 -2.35 0.00 7 -19 19 -2.63 0.00 8 -18 19 4.89 0.00 9 -17 19 1.19 0.00 10 -16 19 12.18 0.00 -19 -14 19 -3.01 0.00 13 -10 19 3.53 0.00 -22 -8 19 -1.27 0.00 13 -1 19 0.45 0.00 -22 3 19 6.96 0.00 10 6 19 -0.74 0.00 -18 10 19 -1.60 0.00 4 12 19 1.55 0.00 -14 13 19 -7.36 0.00 2 13 19 -0.39 0.00 -11 14 19 1.46 0.00 -1 14 19 -5.45 0.00 -4 -22 20 5.29 0.00 -3 -22 20 3.81 0.00 -9 -21 20 5.44 0.00 2 -21 20 4.01 0.00 4 -20 20 9.02 0.00 -13 -19 20 1.05 0.00 7 -18 20 -5.65 0.00 -16 -17 20 9.22 0.00 8 -17 20 -1.35 0.00 -17 -16 20 -4.00 0.00 9 -16 20 0.14 0.00 11 -13 20 3.03 0.00 -20 -12 20 4.77 0.00 -21 -10 20 -1.82 0.00 12 -10 20 -4.60 0.00 -22 -7 20 3.36 0.00 -22 -6 20 4.24 0.00 12 -1 20 -0.65 0.00 -22 1 20 -11.74 0.00 11 2 20 1.54 0.00 -21 4 20 -1.26 0.00 10 4 20 -0.05 0.00 -20 6 20 1.06 0.00 8 7 20 -1.65 0.00 7 8 20 -2.49 0.00 -18 9 20 -5.42 0.00 6 9 20 -1.47 0.00 -17 10 20 -5.66 0.00 5 10 20 2.54 0.00 -14 12 20 5.02 0.00 2 12 20 -3.11 0.00 -12 13 20 -2.52 0.00 -1 13 20 0.64 0.00 -7 14 20 6.86 0.00 -6 14 20 2.92 0.00 -5 14 20 2.91 0.00 -7 -21 21 4.48 0.00 -6 -21 21 3.33 0.00 -1 -21 21 6.09 0.00 -10 -20 21 -1.23 0.00 2 -20 21 7.33 0.00 -14 -18 21 -1.23 0.00 7 -17 21 3.78 0.00 8 -16 21 -3.12 0.00 -18 -14 21 -2.44 0.00 -20 -11 21 -7.95 0.00 11 -10 21 -1.32 0.00 -21 -8 21 1.56 0.00 -22 -3 21 -4.00 0.00 -22 -2 21 12.71 0.00 11 -1 21 -0.44 0.00 -21 2 21 0.20 0.00 10 2 21 0.47 0.00 9 4 21 -1.50 0.00 -20 5 21 8.85 0.00 -17 9 21 -8.96 0.00 3 10 21 -2.54 0.00 -14 11 21 8.43 0.00 -12 12 21 -4.28 0.00 -1 12 21 -0.48 0.00 -8 13 21 -5.36 0.00 -7 13 21 -1.33 0.00 -6 13 21 -2.69 0.00 -5 13 21 -1.52 0.00 -9 -20 22 3.45 0.00 -8 -20 22 6.23 0.00 0 -20 22 9.14 0.00 -11 -19 22 1.74 0.00 -13 -18 22 -0.57 0.00 4 -18 22 5.30 0.00 8 -14 22 -7.10 0.00 -18 -13 22 -3.81 0.00 9 -12 22 5.98 0.00 10 -10 22 -8.81 0.00 10 -9 22 -7.63 0.00 -21 -6 22 -3.13 0.00 10 -2 22 1.85 0.00 -21 -1 22 18.82 0.00 10 -1 22 0.13 0.00 -21 0 22 -0.91 0.00 9 1 22 -2.14 0.00 -20 3 22 17.56 0.00 8 3 22 -1.92 0.00 -19 5 22 -8.15 0.00 -15 5 22 6.33 0.00 7 5 22 -0.69 0.00 6 6 22 -3.44 0.00 5 7 22 -0.75 0.00 4 8 22 3.39 0.00 -14 10 22 8.88 0.00 1 10 22 -1.04 0.00 -12 11 22 9.11 0.00 -1 11 22 -3.26 0.00 -7 12 22 3.52 0.00 -6 12 22 -1.71 0.00 -5 -20 23 0.17 0.00 -4 -20 23 -5.97 0.00 -10 -19 23 7.10 0.00 0 -19 23 -9.69 0.00 -12 -18 23 -2.12 0.00 4 -17 23 -4.88 0.00 5 -16 23 -2.93 0.00 -16 -15 23 2.29 0.00 6 -15 23 15.91 0.00 7 -14 23 3.30 0.00 -18 -12 23 1.54 0.00 8 -12 23 1.09 0.00 -19 -10 23 6.27 0.00 9 -9 23 -0.49 0.00 -20 -8 23 1.54 0.00 9 -8 23 -2.61 0.00 9 -3 23 -4.75 0.00 9 -2 23 1.93 0.00 -20 1 23 5.03 0.00 8 1 23 -1.88 0.00 -19 3 23 -4.53 0.00 6 4 23 -0.87 0.00 -18 5 23 6.56 0.00 -17 6 23 -12.25 0.00 -16 7 23 -15.48 0.00 3 7 23 -4.09 0.00 -15 8 23 18.03 0.00 2 8 23 0.72 0.00 0 9 23 4.43 0.00 -11 10 23 -6.80 0.00 -2 10 23 -3.55 0.00 -7 -19 24 -0.50 0.00 -6 -19 24 -7.17 0.00 -5 -19 24 7.78 0.00 -4 -19 24 -1.53 0.00 -3 -19 24 4.79 0.00 -10 -18 24 -3.97 0.00 0 -18 24 3.08 0.00 -12 -17 24 -2.93 0.00 2 -17 24 4.56 0.00 -15 -15 24 -0.36 0.00 -16 -14 24 -0.87 0.00 6 -13 24 -2.00 0.00 -18 -11 24 -5.54 0.00 7 -11 24 6.33 0.00 -19 -9 24 -2.22 0.00 -19 -8 24 -6.73 0.00 8 -8 24 -1.05 0.00 8 -7 24 -0.69 0.00 8 -6 24 1.84 0.00 8 -5 24 2.78 0.00 8 -4 24 0.25 0.00 7 0 24 4.43 0.00 -19 1 24 -8.55 0.00 6 2 24 1.24 0.00 -18 3 24 2.76 0.00 5 3 24 -1.43 0.00 -16 6 24 -1.17 0.00 1 7 24 1.37 0.00 -13 8 24 -13.84 0.00 -1 8 24 0.85 0.00 -11 9 24 -7.10 0.00 -10 9 24 -6.17 0.00 -4 9 24 -2.36 0.00 -3 9 24 -6.51 0.00 -7 -18 25 4.00 0.00 -6 -18 25 -5.47 0.00 -5 -18 25 10.59 0.00 -4 -18 25 -5.01 0.00 -3 -18 25 11.97 0.00 -10 -17 25 9.71 0.00 0 -17 25 -3.19 0.00 -12 -16 25 2.75 0.00 3 -15 25 5.11 0.00 4 -14 25 5.87 0.00 5 -12 25 -7.18 0.00 -17 -11 25 10.72 0.00 6 -10 25 0.78 0.00 -18 -9 25 2.14 0.00 -19 -5 25 -7.68 0.00 -19 -4 25 -12.87 0.00 -19 -3 25 11.90 0.00 6 -2 25 11.00 0.00 -18 1 25 -11.29 0.00 4 2 25 4.75 0.00 -17 3 25 0.13 0.00 -16 4 25 -0.77 0.00 -15 5 25 7.26 0.00 -14 6 25 2.64 0.00 0 6 25 2.10 0.00 -12 7 25 0.77 0.00 -2 7 25 1.45 0.00 -9 8 25 -5.78 0.00 -8 8 25 1.74 0.00 -7 8 25 5.94 0.00 -6 8 25 2.95 0.00 -5 8 25 3.04 0.00 -6 -17 26 0.50 0.00 -5 -17 26 -2.49 0.00 -10 -16 26 -9.01 0.00 -1 -16 26 1.66 0.00 -12 -15 26 -2.30 0.00 -13 -14 26 7.06 0.00 2 -14 26 12.93 0.00 -14 -13 26 6.76 0.00 -15 -12 26 -2.69 0.00 -16 -11 26 -4.16 0.00 4 -11 26 -6.74 0.00 -17 -9 26 0.66 0.00 -17 -8 26 -1.37 0.00 5 -8 26 -4.65 0.00 5 -7 26 -1.80 0.00 5 -6 26 2.47 0.00 5 -5 26 8.51 0.00 5 -4 26 5.57 0.00 4 -1 26 4.10 0.00 -17 0 26 2.61 0.00 3 1 26 2.36 0.00 -16 2 26 1.95 0.00 2 2 26 3.57 0.00 -15 3 26 -4.14 0.00 1 3 26 1.81 0.00 -14 4 26 10.49 0.00 0 4 26 -5.78 0.00 -13 5 26 -15.17 0.00 -2 5 26 1.30 0.00 -11 6 26 -7.69 0.00 -10 6 26 15.27 0.00 -4 6 26 -8.15 0.00 -9 -15 27 18.37 0.00 -8 -15 27 -6.36 0.00 -4 -15 27 -0.68 0.00 -3 -15 27 0.65 0.00 -11 -14 27 -0.10 0.00 -1 -14 27 -3.20 0.00 0 -13 27 0.58 0.00 1 -12 27 6.43 0.00 -14 -11 27 -7.66 0.00 2 -11 27 4.51 0.00 -15 -10 27 -3.59 0.00 3 -9 27 -5.85 0.00 -16 -8 27 -4.82 0.00 3 -8 27 1.32 0.00 -16 -7 27 -1.77 0.00 3 -7 27 -9.87 0.00 3 -6 27 -1.74 0.00 3 -5 27 11.57 0.00 3 -4 27 0.15 0.00 -16 -2 27 -12.21 0.00 -16 -1 27 -11.09 0.00 2 -1 27 5.53 0.00 -15 0 27 8.31 0.00 1 0 27 2.70 0.00 -14 2 27 3.17 0.00 -13 3 27 -1.94 0.00 -2 3 27 -2.70 0.00 -11 4 27 -0.80 0.00 -4 4 27 -1.28 0.00 -10 -13 28 7.83 0.00 -9 -13 28 -11.18 0.00 -4 -13 28 0.58 0.00 -3 -13 28 -9.70 0.00 -11 -12 28 0.86 0.00 -2 -12 28 -2.61 0.00 -12 -11 28 -7.67 0.00 -1 -11 28 2.78 0.00 -13 -10 28 10.37 0.00 0 -10 28 7.87 0.00 -14 -9 28 3.91 0.00 -14 -8 28 -2.61 0.00 1 -8 28 -8.51 0.00 1 -7 28 -7.21 0.00 1 -6 28 -0.89 0.00 -15 -5 28 1.05 0.00 1 -5 28 8.59 0.00 1 -4 28 6.52 0.00 -14 -2 28 7.00 0.00 0 -2 28 -1.51 0.00 -1 -1 28 2.95 0.00 -13 0 28 -3.72 0.00 -2 0 28 15.55 0.00 -12 1 28 -3.52 0.00 -3 1 28 0.27 0.00 -10 2 28 -0.27 0.00 -9 2 28 -8.13 0.00 -6 2 28 5.55 0.00 -5 2 28 -2.88 0.00 -8 -11 29 9.28 0.00 -7 -11 29 4.57 0.00 -6 -11 29 0.81 0.00 -5 -11 29 3.65 0.00 -10 -10 29 10.59 0.00 -9 -10 29 3.51 0.00 -5 -10 29 1.21 0.00 -4 -10 29 11.97 0.00 -11 -9 29 4.73 0.00 -3 -9 29 11.17 0.00 -11 -8 29 3.58 0.00 -3 -8 29 6.67 0.00 -2 -8 29 -4.52 0.00 -12 -7 29 3.84 0.00 -2 -7 29 -14.10 0.00 -12 -6 29 10.04 0.00 -2 -6 29 -14.07 0.00 -12 -5 29 -2.66 0.00 -2 -5 29 -6.18 0.00 -12 -4 29 -5.31 0.00 -3 -4 29 -2.93 0.00 -12 -3 29 -6.30 0.00 -11 -3 29 17.77 0.00 -3 -3 29 3.55 0.00 -11 -2 29 -1.88 0.00 -10 -2 29 -9.99 0.00 -4 -2 29 -7.25 0.00 -10 -1 29 3.16 0.00 -9 -1 29 -3.50 0.00 -8 -1 29 -10.54 0.00 -7 -1 29 -4.86 0.00 -6 -1 29 -18.67 0.00 -5 -1 29 3.02 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 91117) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 0.023 0.758 0.280 203 57 ' ' 2 -0.023 0.242 0.720 204 57 ' ' 3 0.155 0.094 0.242 183 54 ' ' 4 0.153 0.612 0.771 169 52 ' ' 5 0.142 0.320 0.988 23 3 ' ' 6 0.359 0.124 0.787 183 56 ' ' 7 0.365 0.585 0.264 161 47 ' ' 8 0.491 0.762 0.753 314 97 ' ' 9 0.510 0.239 0.249 312 97 ' ' 10 0.635 0.415 0.736 161 47 ' ' 11 0.641 0.876 0.216 180 56 ' ' 12 0.845 0.906 0.758 182 54 ' ' 13 0.846 0.388 0.229 169 52 ' ' 14 0.858 0.680 0.012 23 3 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 0.963 -1 1 0 1.294 0 1 0 0.941 1 1 0 1.397 -1 -1 1 1.329 0 -1 1 1.088 -1 0 1 1.063 0 0 1 0.827 1 0 1 1.447 0 1 1 1.399 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL cnmsb4_201P -19 R = 0.23 CELL 22.1927 22.3352 26.5850 103.71 107.06 90.11 SPGR P-1 # Solvent Accessible Volume = 2471 # Electrons Found in S.A.V. = 732 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.674 0.914 0.221 ! 4.17 eA-3 C102 0.361 0.525 0.249 ! 3.38 eA-3 C103 0.023 0.721 0.290 ! 3.31 eA-3 C104 0.632 0.822 0.194 ! 3.20 eA-3 C105 0.818 0.412 0.237 ! 3.17 eA-3 C106 0.353 0.627 0.271 ! 3.10 eA-3 C107 0.876 0.422 0.280 ! 2.97 eA-3 C108 0.834 0.437 0.244 ! 2.96 eA-3 C109 0.620 0.881 0.276 ! 2.96 eA-3 C110 0.651 0.839 0.138 ! 2.89 eA-3 C111 0.179 0.105 0.299 ! 2.87 eA-3 C112 0.400 0.579 0.280 ! 2.85 eA-3 C113 0.321 0.614 0.216 ! 2.83 eA-3 C114 0.834 0.354 0.228 ! 2.81 eA-3 Q115 0.647 0.642 0.241 ! 2.76 eA-3 C116 0.641 0.897 0.158 ! 2.65 eA-3 C117 0.554 0.226 0.373 ! 2.65 eA-3 C118 0.202 0.071 0.226 ! 2.65 eA-3 C119 0.543 0.222 0.321 ! 2.64 eA-3 C120 0.414 0.189 0.137 ! 2.62 eA-3 Q121 0.202 0.052 0.236 ! 2.62 eA-3 C122 0.658 0.875 0.242 ! 2.61 eA-3 C123 0.169 0.047 0.164 ! 2.55 eA-3 C124 0.430 0.162 0.086 ! 2.44 eA-3 C125 0.420 0.571 0.354 ! 2.40 eA-3 C126 0.586 0.313 0.360 ! 2.35 eA-3 C127 0.844 0.392 0.157 ! 2.27 eA-3 C128 0.385 0.170 0.044 ! 2.26 eA-3 C129 0.540 0.273 0.306 ! 2.22 eA-3 C130 0.585 0.295 0.422 ! 2.22 eA-3 C131 0.006 0.730 0.204 ! 2.20 eA-3 C132 0.821 0.365 0.193 ! 2.20 eA-3 C133 0.358 0.581 0.297 ! 2.19 eA-3 Q134 0.891 0.176 0.217 ! 2.17 eA-3 Q135 0.094 0.345 0.296 ! 2.16 eA-3 C136 0.858 0.378 0.282 ! 2.16 eA-3 C137 0.484 0.209 0.100 ! 2.15 eA-3 C138 0.006 0.812 0.304 ! 2.12 eA-3 Q139 0.581 0.687 0.273 ! 2.11 eA-3 C140 0.163 0.099 0.236 ! 2.11 eA-3 C141 0.337 0.578 0.212 ! 2.10 eA-3 Q142 0.423 0.813 0.220 ! 2.10 eA-3 Q143 0.396 0.861 0.233 ! 2.08 eA-3 C144 0.141 0.076 0.255 ! 2.03 eA-3 C145 0.026 0.722 0.241 ! 2.03 eA-3 C146 0.369 0.554 0.345 ! 2.03 eA-3 C147 0.015 0.803 0.240 ! 2.02 eA-3 C148 0.157 0.127 0.255 ! 2.02 eA-3 Q149 0.900 0.376 0.279 ! 2.00 eA-3 C150 0.359 0.539 0.205 ! 1.97 eA-3 Q151 0.500 0.724 0.290 ! 1.96 eA-3 C152 0.483 0.183 0.169 ! 1.95 eA-3 C153 0.445 0.212 0.162 ! 1.95 eA-3 C154 0.850 0.381 0.195 ! 1.94 eA-3 C155 0.094 0.105 0.219 ! 1.91 eA-3 C156 0.609 0.287 0.463 ! 1.90 eA-3 C157 0.022 0.741 0.319 ! 1.89 eA-3 C158 0.054 0.771 0.368 ! 1.89 eA-3 C159 0.155 0.133 0.228 ! 1.88 eA-3 C160 0.500 0.243 0.162 ! 1.87 eA-3 C161 0.874 0.411 0.235 ! 1.87 eA-3 Q162 0.600 0.684 0.228 ! 1.86 eA-3 C163 0.462 0.133 0.117 ! 1.84 eA-3 C164 0.401 0.206 0.109 ! 1.84 eA-3 C165 0.141 0.088 0.218 ! 1.81 eA-3 C166 0.548 0.303 0.375 ! 1.79 eA-3 C167 0.858 0.332 0.196 ! 1.79 eA-3 Q168 0.929 0.155 0.226 ! 1.79 eA-3 C169 0.627 0.891 0.210 ! 1.78 eA-3 C170 0.611 0.852 0.228 ! 1.78 eA-3 C171 0.877 0.420 0.315 ! 1.78 eA-3 Q172 0.618 0.662 0.297 ! 1.78 eA-3 C173 0.829 0.427 0.291 ! 1.78 eA-3 Q174 0.872 0.329 0.222 ! 1.78 eA-3 C175 0.047 0.778 0.323 ! 1.77 eA-3 C176 0.142 0.116 0.298 ! 1.76 eA-3 C177 0.608 0.264 0.409 ! 1.76 eA-3 C178 0.711 0.880 0.243 ! 1.76 eA-3 C179 0.032 0.779 0.287 ! 1.75 eA-3 Q180 0.100 0.342 0.225 ! 1.75 eA-3 C181 0.695 0.833 0.164 ! 1.75 eA-3 C182 0.216 0.122 0.304 ! 1.73 eA-3 C183 0.499 0.244 0.210 ! 1.73 eA-3 C184 0.692 0.915 0.279 ! 1.73 eA-3 C185 0.460 0.252 0.135 ! 1.72 eA-3 C186 0.970 0.728 0.177 ! 1.72 eA-3 C187 0.985 0.768 0.288 ! 1.72 eA-3 Q188 0.373 0.855 0.268 ! 1.71 eA-3 C189 0.476 0.212 0.140 ! 1.71 eA-3 C190 0.064 0.825 0.335 ! 1.69 eA-3 C191 0.670 0.877 0.187 ! 1.68 eA-3 C192 0.436 0.226 0.086 ! 1.68 eA-3 Q193 0.455 0.806 0.262 ! 1.68 eA-3 Q194 0.032 0.863 0.407 ! 1.66 eA-3 C195 0.448 0.213 0.182 ! 1.66 eA-3 Q196 0.710 0.857 0.290 ! 1.66 eA-3 C197 0.839 0.388 0.314 ! 1.65 eA-3 C198 0.321 0.575 0.258 ! 1.64 eA-3 C199 0.515 0.198 0.180 ! 1.64 eA-3 ) ; _shelx_fab_checksum 53084 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_posn _atom_site_occupancy Cu Cu1 1.08802(9) 0.83643(9) 0.73875(8) 0.0449(6) Uani d U . 1 Cu Cu2 0.88599(9) 0.66961(9) 0.73600(8) 0.0436(6) Uani d U . 1 Cu Cu3 0.58944(9) 0.17494(9) 0.74087(9) 0.0407(6) Uani d U . 1 Cu Cu4 0.38727(8) 0.33352(8) 0.74524(8) 0.0328(5) Uani d U . 1 O O1 1.0315(7) 0.7676(7) 0.7243(6) 0.098(3) Uani d U . 1 O O2 0.9376(7) 0.7301(7) 0.7255(6) 0.101(3) Uani d U . 1 O O3 1.0158(11) 0.6759(11) 0.7506(9) 0.176(6) Uani d U . 1 O O4 1.0141(11) 0.7770(9) 0.8079(7) 0.152(6) Uani d U . 1 O O5 0.5242(5) 0.2297(5) 0.7202(5) 0.065(2) Uani d U . 1 O O6 0.4366(5) 0.2650(5) 0.7443(5) 0.059(2) Uani d U . 1 O O7 0.5369(7) 0.2691(7) 0.8154(6) 0.092(4) Uani d U . 1 O O8 0.5228(7) 0.3368(6) 0.7540(6) 0.085(4) Uani d U . 1 S S1 0.9924(3) 0.7560(4) 0.7530(3) 0.113(2) Uani d U . 1 S S2 0.5062(2) 0.2752(2) 0.7607(2) 0.0622(13) Uani d U . 1 C C1 1.1491(7) 0.9005(7) 0.7488(6) 0.032(2) Uani d U . 1 C C2 1.2432(7) 0.9515(7) 0.7606(6) 0.033(3) Uani d U . 1 H H2 1.2867 0.96 0.7654 0.039 Uiso calc U R 1 C C3 1.1979(7) 0.9910(7) 0.7599(6) 0.034(3) Uani d U . 1 H H3A 1.2048 1.0341 0.764 0.041 Uiso calc U R 1 C C4 1.0836(7) 0.9894(7) 0.7510(6) 0.034(2) Uani d U . 1 C C5 1.0409(8) 0.9901(7) 0.7012(6) 0.043(2) Uani d U . 1 C C6 0.9816(8) 1.0132(8) 0.6999(7) 0.052(3) Uani d U . 1 H H6 0.9509 1.0114 0.6659 0.062 Uiso calc U R 1 C C7 0.9676(8) 1.0382(9) 0.7471(7) 0.056(3) Uani d U . 1 C C8 1.0130(8) 1.0360(8) 0.7969(7) 0.050(3) Uani d U . 1 H H8 1.0028 1.0492 0.8299 0.059 Uiso calc U R 1 C C9 1.0725(7) 1.0147(7) 0.7984(6) 0.042(2) Uani d U . 1 C C10 0.9046(8) 1.0645(10) 0.7466(7) 0.072(5) Uani d U . 1 H H10A 0.9093 1.0951 0.7809 0.108 Uiso calc U R 1 H H10B 0.8733 1.0311 0.742 0.108 Uiso calc U R 1 H H10C 0.8905 1.0843 0.7164 0.108 Uiso calc U R 1 C C11 1.1189(8) 1.0168(8) 0.8530(6) 0.049(3) Uani d U . 1 H H11 1.1534 0.9908 0.8454 0.059 Uiso calc U R 1 C C12 1.1504(10) 1.0816(9) 0.8809(8) 0.064(3) Uani d U . 1 C C13 1.1195(10) 1.1329(9) 0.8835(8) 0.068(4) Uani d U . 1 H H13 1.0749 1.1298 0.8678 0.082 Uiso calc U R 1 C C14 1.1523(11) 1.1928(10) 0.9098(9) 0.080(4) Uani d U . 1 H H14 1.1297 1.2289 0.9109 0.096 Uiso calc U R 1 C C15 1.2122(11) 1.1972(11) 0.9315(9) 0.088(4) Uani d U . 1 H H15 1.2339 1.237 0.9477 0.106 Uiso calc U R 1 C C16 1.2452(11) 1.1471(10) 0.9320(10) 0.095(4) Uani d U . 1 H H16 1.2891 1.1505 0.951 0.114 Uiso calc U R 1 C C17 1.2121(10) 1.0881(10) 0.9030(9) 0.086(4) Uani d U . 1 H H17 1.2355 1.0526 0.8997 0.103 Uiso calc U R 1 C C18 1.0922(9) 0.9872(9) 0.8889(7) 0.060(3) Uani d U . 1 C C19 1.0937(9) 1.0145(8) 0.9388(7) 0.059(3) Uani d U . 1 H H19 1.1119 1.0558 0.9541 0.071 Uiso calc U R 1 C C20 1.0691(9) 0.9845(9) 0.9705(7) 0.066(4) Uani d U . 1 H H20 1.0669 1.0073 1.0049 0.079 Uiso calc U R 1 C C21 1.0487(11) 0.9241(10) 0.9528(8) 0.087(4) Uani d U . 1 H H21 1.0313 0.9036 0.9735 0.104 Uiso calc U R 1 C C22 1.0544(12) 0.8938(11) 0.9034(9) 0.097(4) Uani d U . 1 H H22 1.0494 0.8499 0.8923 0.116 Uiso calc U R 1 C C23 1.0678(11) 0.9283(10) 0.8684(9) 0.089(4) Uani d U . 1 H H23 1.0594 0.9096 0.8307 0.107 Uiso calc U R 1 C C24 1.0560(9) 0.9614(8) 0.6496(7) 0.054(3) Uani d U . 1 H H24 1.1018 0.9536 0.6614 0.064 Uiso calc U R 1 C C25 1.0519(11) 1.0099(9) 0.6160(8) 0.069(3) Uani d U . 1 C C26 1.1087(11) 1.0417(9) 0.6217(8) 0.077(4) Uani d U . 1 H H26 1.1476 1.0324 0.6443 0.092 Uiso calc U R 1 C C27 1.1074(11) 1.0890(10) 0.5929(8) 0.084(4) Uani d U . 1 H H27 1.1446 1.1133 0.5971 0.101 Uiso calc U R 1 C C28 1.0503(11) 1.0972(10) 0.5593(9) 0.087(4) Uani d U . 1 H H28 1.0488 1.1276 0.5393 0.104 Uiso calc U R 1 C C29 0.9951(12) 1.0648(10) 0.5523(8) 0.087(4) Uani d U . 1 H H29 0.9564 1.0735 0.5292 0.105 Uiso calc U R 1 C C30 0.9966(11) 1.0173(10) 0.5805(8) 0.078(4) Uani d U . 1 H H30 0.9596 0.9917 0.5745 0.094 Uiso calc U R 1 C C31 1.0210(9) 0.8966(9) 0.6166(7) 0.060(3) Uani d U . 1 C C32 0.9876(9) 0.8643(9) 0.6378(8) 0.067(3) Uani d U . 1 H H32 0.9811 0.883 0.6716 0.08 Uiso calc U R 1 C C33 0.9618(10) 0.8023(10) 0.6101(8) 0.080(4) Uani d U . 1 H H33 0.9374 0.7798 0.6244 0.096 Uiso calc U R 1 C C34 0.9735(10) 0.7775(11) 0.5637(9) 0.085(4) Uani d U . 1 H H34 0.9557 0.7367 0.545 0.102 Uiso calc U R 1 C C35 1.0090(10) 0.8062(9) 0.5409(8) 0.077(4) Uani d U . 1 H H35 1.0158 0.7865 0.5074 0.093 Uiso calc U R 1 C C36 1.0355(9) 0.8679(9) 0.5701(7) 0.065(3) Uani d U . 1 H H36 1.0631 0.8888 0.5574 0.078 Uiso calc U R 1 C C37 1.2415(8) 0.8387(7) 0.7538(7) 0.043(2) Uani d U . 1 C C38 1.2683(8) 0.8237(8) 0.8014(7) 0.054(3) Uani d U . 1 C C39 1.3007(9) 0.7697(8) 0.7995(8) 0.063(3) Uani d U . 1 H H39 1.3226 0.7593 0.8324 0.076 Uiso calc U R 1 C C40 1.3013(10) 0.7316(9) 0.7509(8) 0.073(3) Uani d U . 1 C C41 1.2714(9) 0.7443(9) 0.7036(8) 0.069(4) Uani d U . 1 H H41 1.2714 0.7162 0.6706 0.083 Uiso calc U R 1 C C42 1.2388(8) 0.8008(8) 0.7018(7) 0.057(3) Uani d U . 1 C C43 1.3313(11) 0.6707(10) 0.7495(9) 0.099(6) Uani d U . 1 H H43A 1.3026 0.6404 0.7541 0.148 Uiso calc U R 1 H H43B 1.3712 0.6766 0.779 0.148 Uiso calc U R 1 H H43C 1.3395 0.6557 0.7146 0.148 Uiso calc U R 1 C C44 1.2051(10) 0.8176(9) 0.6507(7) 0.071(3) Uani d U . 1 H H44 1.1719 0.845 0.6591 0.085 Uiso calc U R 1 C C45 1.2468(12) 0.8556(12) 0.6309(9) 0.090(3) Uani d U . 1 C C46 1.3050(12) 0.8392(12) 0.6251(9) 0.097(4) Uani d U . 1 H H46 1.3219 0.804 0.6368 0.117 Uiso calc U R 1 C C47 1.3408(13) 0.8725(13) 0.6023(10) 0.107(4) Uani d U . 1 H H47 1.3783 0.8586 0.5945 0.128 Uiso calc U R 1 C C48 1.3177(13) 0.9229(13) 0.5935(10) 0.111(5) Uani d U . 1 H H48 1.3415 0.9452 0.5786 0.133 Uiso calc U R 1 C C49 1.2661(13) 0.9501(13) 0.6014(10) 0.110(4) Uani d U . 1 H H49 1.2575 0.9905 0.597 0.131 Uiso calc U R 1 C C50 1.2219(12) 0.9105(12) 0.6185(9) 0.101(4) Uani d U . 1 H H50 1.1814 0.922 0.6204 0.121 Uiso calc U R 1 C C51 1.1701(10) 0.7623(10) 0.6062(8) 0.087(4) Uani d U D 1 C C52 1.1747(11) 0.7474(10) 0.5539(8) 0.099(4) Uani d U D 1 H H52 1.2045 0.7702 0.545 0.119 Uiso calc U R 1 C C276 0.4722(12) -0.0073(12) 0.5627(10) 0.109(5) Uani d U . 1 H H276 0.491 -0.0425 0.5477 0.131 Uiso calc U R 1 C C53 1.1359(11) 0.6992(11) 0.5145(10) 0.111(5) Uani d U D 1 H H53 1.1366 0.6922 0.478 0.133 Uiso calc U R 1 C C54 1.0970(12) 0.6618(12) 0.5267(9) 0.110(5) Uani d U D 1 H H54 1.0729 0.6268 0.5006 0.132 Uiso calc U R 1 C C55 1.0949(12) 0.6776(11) 0.5786(9) 0.112(5) Uani d U D 1 H H55 1.0672 0.6526 0.5878 0.135 Uiso calc U R 1 C C56 1.1295(11) 0.7271(10) 0.6197(9) 0.101(4) Uani d U D 1 H H56 1.1252 0.7361 0.6551 0.121 Uiso calc U R 1 C C57 1.2670(11) 0.8664(9) 0.8544(8) 0.074(3) Uani d U . 1 H H57 1.2306 0.892 0.8442 0.089 Uiso calc U R 1 C C58 1.3230(12) 0.9119(10) 0.8824(9) 0.088(4) Uani d U . 1 C C59 1.3768(12) 0.9103(11) 0.8706(9) 0.096(4) Uani d U . 1 H H59 1.3832 0.8776 0.8428 0.115 Uiso calc U R 1 C C60 1.4264(13) 0.9597(11) 0.9010(10) 0.105(5) Uani d U . 1 H H60 1.4641 0.9622 0.8913 0.126 Uiso calc U R 1 C C61 1.4177(12) 1.0003(12) 0.9417(10) 0.110(5) Uani d U D 1 H H61 1.4519 1.0304 0.9616 0.133 Uiso calc U R 1 C C62 1.3644(12) 1.0053(11) 0.9600(10) 0.107(5) Uani d U D 1 H H62 1.3606 1.0374 0.9894 0.129 Uiso calc U R 1 C C63 1.3168(12) 0.9574(10) 0.9301(9) 0.097(4) Uani d U . 1 H H63 1.2801 0.9547 0.9411 0.117 Uiso calc U R 1 C C64 1.2524(11) 0.8359(9) 0.8918(8) 0.098(4) Uani d U D 1 C C65 1.2965(12) 0.8215(8) 0.9361(7) 0.105(4) Uani d U D 1 H H65 1.3399 0.8301 0.9405 0.126 Uiso calc U R 1 C C66 1.2818(13) 0.7950(10) 0.9749(9) 0.120(5) Uani d U D 1 H H66 1.3114 0.7857 1.0054 0.144 Uiso calc U R 1 C C67 1.2172(13) 0.7851(12) 0.9605(11) 0.131(5) Uani d U D 1 H H67 1.2048 0.7601 0.9806 0.158 Uiso calc U R 1 C C68 1.1650(13) 0.8024(12) 0.9240(10) 0.132(5) Uani d U D 1 H H68 1.1224 0.8034 0.9245 0.158 Uiso calc U R 1 C C69 1.1913(12) 0.8177(12) 0.8866(10) 0.121(4) Uani d U D 1 H H69 1.1621 0.8151 0.8518 0.145 Uiso calc U R 1 C C70 0.8292(6) 0.6098(6) 0.7401(5) 0.025(2) Uani d U . 1 C C71 0.7862(6) 0.5210(7) 0.7448(5) 0.027(2) Uani d U . 1 H H71 0.7823 0.4793 0.7466 0.032 Uiso calc U R 1 C C72 0.7413(7) 0.5597(6) 0.7416(5) 0.025(2) Uani d U . 1 H H72 0.6994 0.5521 0.7421 0.03 Uiso calc U R 1 C C73 0.7367(7) 0.6705(6) 0.7375(5) 0.028(2) Uani d U . 1 C C74 0.7406(8) 0.7108(7) 0.7862(6) 0.041(3) Uani d U . 1 C C75 0.7081(8) 0.7650(7) 0.7853(6) 0.044(3) Uani d U . 1 H H75 0.7089 0.7932 0.8185 0.052 Uiso calc U R 1 C C76 0.6758(8) 0.7770(8) 0.7377(6) 0.046(3) Uani d U . 1 C C77 0.6703(7) 0.7359(7) 0.6902(6) 0.039(3) Uani d U . 1 H H77 0.6459 0.745 0.6573 0.047 Uiso calc U R 1 C C78 0.6992(7) 0.6807(7) 0.6879(6) 0.035(2) Uani d U . 1 C C79 0.6469(9) 0.8389(8) 0.7391(7) 0.064(5) Uani d U . 1 H H79A 0.6303 0.844 0.7021 0.096 Uiso calc U R 1 H H79B 0.6793 0.8724 0.7609 0.096 Uiso calc U R 1 H H79C 0.6124 0.8402 0.7554 0.096 Uiso calc U R 1 C C80 0.6980(7) 0.6361(7) 0.6347(6) 0.039(2) Uani d U . 1 H H80 0.7082 0.5955 0.6436 0.047 Uiso calc U R 1 C C81 0.6315(8) 0.6251(8) 0.5936(6) 0.046(3) Uani d U . 1 C C82 0.5894(9) 0.5826(9) 0.5992(7) 0.061(3) Uani d U . 1 H H82 0.6009 0.5626 0.6281 0.073 Uiso calc U R 1 C C83 0.5277(10) 0.5702(10) 0.5593(8) 0.074(4) Uani d U . 1 H H83 0.497 0.5433 0.5631 0.088 Uiso calc U R 1 C C84 0.5127(10) 0.5964(9) 0.5167(8) 0.072(4) Uani d U . 1 H H84 0.4719 0.5874 0.4908 0.087 Uiso calc U R 1 C C85 0.5558(9) 0.6360(9) 0.5104(7) 0.062(3) Uani d U . 1 H H85 0.5454 0.6543 0.4804 0.075 Uiso calc U R 1 C C86 0.6151(8) 0.6485(8) 0.5490(6) 0.050(3) Uani d U . 1 H H86 0.6455 0.6746 0.544 0.06 Uiso calc U R 1 C C87 0.7462(8) 0.6511(8) 0.6106(6) 0.050(3) Uani d U . 1 C C88 0.7622(8) 0.6062(8) 0.5722(6) 0.048(3) Uani d U . 1 H H88 0.7433 0.5654 0.5632 0.058 Uiso calc U R 1 C C89 0.8043(9) 0.6184(9) 0.5467(7) 0.060(3) Uani d U . 1 H H89 0.8156 0.5853 0.5222 0.071 Uiso calc U R 1 C C90 0.8311(10) 0.6776(10) 0.5556(8) 0.078(4) Uani d U . 1 H H90 0.8608 0.6861 0.5383 0.094 Uiso calc U R 1 C C91 0.8110(10) 0.7246(10) 0.5921(8) 0.082(4) Uani d U . 1 H H91 0.8246 0.7666 0.5975 0.098 Uiso calc U R 1 C C92 0.7714(9) 0.7093(9) 0.6204(8) 0.071(3) Uani d U . 1 H H92 0.762 0.7408 0.6473 0.085 Uiso calc U R 1 C C93 0.7797(9) 0.6952(8) 0.8396(6) 0.058(3) Uani d U . 1 H H93 0.81 0.6649 0.8299 0.069 Uiso calc U R 1 C C94 0.7384(11) 0.6633(10) 0.8633(8) 0.075(3) Uani d U . 1 C C95 0.6793(11) 0.6710(10) 0.8592(8) 0.083(4) Uani d U . 1 H H95 0.6582 0.6985 0.8388 0.1 Uiso calc U R 1 C C96 0.6451(12) 0.6396(11) 0.8842(9) 0.094(4) Uani d U . 1 H H96 0.6014 0.6448 0.8789 0.113 Uiso calc U R 1 C C97 0.6726(13) 0.6055(12) 0.9129(9) 0.100(4) Uani d U . 1 H H97 0.6486 0.5856 0.9294 0.12 Uiso calc U R 1 C C98 0.7322(13) 0.5951(11) 0.9219(9) 0.099(4) Uani d U . 1 H H98 0.7517 0.5697 0.9451 0.118 Uiso calc U R 1 C C99 0.7659(12) 0.6230(10) 0.8958(8) 0.090(4) Uani d U . 1 H H99 0.8089 0.6147 0.9001 0.108 Uiso calc U R 1 C C100 0.8192(10) 0.7517(9) 0.8799(7) 0.067(3) Uani d U . 1 C C101 0.8051(10) 0.7831(9) 0.9246(7) 0.074(4) Uani d U . 1 H H101 0.7665 0.772 0.93 0.088 Uiso calc U R 1 C C102 0.8448(11) 0.8304(10) 0.9624(8) 0.084(4) Uani d U . 1 H H102 0.8354 0.8505 0.9947 0.101 Uiso calc U R 1 C C103 0.8998(11) 0.8483(10) 0.9519(8) 0.086(4) Uani d U . 1 H H103 0.9284 0.8805 0.9778 0.103 Uiso calc U R 1 C C104 0.9126(11) 0.8206(10) 0.9060(8) 0.088(4) Uani d U . 1 H H104 0.948 0.8356 0.898 0.106 Uiso calc U R 1 C C105 0.8734(10) 0.7693(10) 0.8697(8) 0.078(4) Uani d U . 1 H H105 0.884 0.7471 0.8386 0.094 Uiso calc U R 1 C C106 0.8988(7) 0.5260(7) 0.7493(6) 0.032(2) Uani d U . 1 C C107 0.9144(7) 0.5011(8) 0.7027(6) 0.042(2) Uani d U . 1 C C108 0.9712(8) 0.4749(8) 0.7075(6) 0.052(3) Uani d U . 1 H H108 0.9822 0.4563 0.6757 0.062 Uiso calc U R 1 C C109 1.0119(8) 0.4754(9) 0.7573(7) 0.060(3) Uani d U . 1 C C110 0.9961(8) 0.5016(8) 0.8024(7) 0.053(3) Uani d U . 1 H H110 1.0258 0.5027 0.8367 0.064 Uiso calc U R 1 C C111 0.9394(7) 0.5269(8) 0.8017(6) 0.042(2) Uani d U . 1 C C112 1.0763(9) 0.4479(11) 0.7612(8) 0.089(6) Uani d U . 1 H H11A 1.1025 0.4577 0.7993 0.134 Uiso calc U R 1 H H11B 1.0977 0.4657 0.74 0.134 Uiso calc U R 1 H H11C 1.0697 0.403 0.7469 0.134 Uiso calc U R 1 C C113 0.9214(8) 0.5538(7) 0.8522(6) 0.043(2) Uani d U . 1 H H113 0.8773 0.5664 0.8398 0.052 Uiso calc U R 1 C C114 0.9182(8) 0.5041(8) 0.8824(6) 0.045(3) Uani d U . 1 C C115 0.8595(8) 0.4778(8) 0.8794(6) 0.050(3) Uani d U . 1 H H115 0.8213 0.4905 0.8588 0.06 Uiso calc U R 1 C C116 0.8587(9) 0.4331(8) 0.9071(6) 0.052(3) Uani d U . 1 H H116 0.8187 0.4147 0.9041 0.062 Uiso calc U R 1 C C117 0.9102(9) 0.4138(8) 0.9380(7) 0.055(3) Uani d U . 1 H H117 0.907 0.3831 0.9566 0.065 Uiso calc U R 1 C C118 0.9676(9) 0.4396(8) 0.9418(6) 0.050(3) Uani d U . 1 H H118 1.0052 0.4262 0.9627 0.06 Uiso calc U R 1 C C119 0.9715(8) 0.4864(7) 0.9146(6) 0.045(3) Uani d U . 1 H H119 1.0116 0.5055 0.9188 0.054 Uiso calc U R 1 C C120 0.9614(8) 0.6114(8) 0.8879(7) 0.051(3) Uani d U . 1 C C121 0.9573(9) 0.6319(8) 0.9402(7) 0.058(3) Uani d U . 1 H H121 0.9317 0.6091 0.9533 0.07 Uiso calc U R 1 C C122 0.9929(9) 0.6890(9) 0.9743(8) 0.071(4) Uani d U . 1 H H122 0.9922 0.7037 1.0107 0.085 Uiso calc U R 1 C C123 1.0277(10) 0.7214(10) 0.9533(9) 0.074(4) Uani d U . 1 H H123 1.0509 0.7591 0.9752 0.089 Uiso calc U R 1 C C124 1.0294(9) 0.7008(9) 0.9020(8) 0.071(4) Uani d U . 1 H H124 1.0538 0.7241 0.8882 0.085 Uiso calc U R 1 C C125 0.9959(8) 0.6457(8) 0.8689(8) 0.057(3) Uani d U . 1 H H125 0.9972 0.6321 0.8325 0.069 Uiso calc U R 1 C C126 0.8686(8) 0.4971(9) 0.6465(6) 0.052(3) Uani d U . 1 H H126 0.84 0.5309 0.6524 0.063 Uiso calc U R 1 C C127 0.8242(11) 0.4367(10) 0.6240(7) 0.071(3) Uani d U . 1 C C128 0.8524(12) 0.3805(10) 0.6197(8) 0.087(4) Uani d U . 1 H H128 0.8968 0.3772 0.6307 0.104 Uiso calc U R 1 C C129 0.8021(13) 0.3237(12) 0.5944(9) 0.094(4) Uani d U . 1 H H129 0.8146 0.2829 0.5855 0.113 Uiso calc U R 1 C C130 0.7439(13) 0.3338(12) 0.5863(9) 0.097(4) Uani d U . 1 H H130 0.716 0.2974 0.5737 0.117 Uiso calc U R 1 C C131 0.7163(13) 0.3843(11) 0.5920(9) 0.094(4) Uani d U . 1 H H131 0.6718 0.3858 0.5845 0.113 Uiso calc U R 1 C C132 0.7622(11) 0.4411(11) 0.6119(8) 0.081(4) Uani d U . 1 H H132 0.7463 0.4809 0.6158 0.097 Uiso calc U R 1 C C133 0.8995(9) 0.5130(9) 0.6087(7) 0.060(3) Uani d U . 1 C C134 0.8871(9) 0.4815(10) 0.5552(7) 0.066(3) Uani d U . 1 H H134 0.8583 0.4457 0.5407 0.079 Uiso calc U R 1 C C135 0.9174(9) 0.5024(11) 0.5214(8) 0.072(4) Uani d U . 1 H H135 0.9125 0.4787 0.4855 0.086 Uiso calc U R 1 C C136 0.9537(10) 0.5571(11) 0.5415(8) 0.083(4) Uani d U . 1 H H136 0.9729 0.57 0.5179 0.099 Uiso calc U R 1 C C137 0.9657(10) 0.5974(11) 0.5956(8) 0.080(4) Uani d U . 1 H H137 0.9879 0.6372 0.6076 0.096 Uiso calc U R 1 C C138 0.9405(9) 0.5700(10) 0.6270(8) 0.073(4) Uani d U . 1 H H138 0.951 0.5903 0.6645 0.088 Uiso calc U R 1 C C139 0.6515(6) 0.1160(6) 0.7484(6) 0.027(2) Uani d U . 1 C C140 0.7417(7) 0.0693(6) 0.7521(6) 0.029(2) Uani d U . 1 H H140 0.784 0.0624 0.7525 0.035 Uiso calc U R 1 C C141 0.6992(6) 0.0293(6) 0.7548(6) 0.030(2) Uani d U . 1 H H141 0.7057 -0.0119 0.7577 0.036 Uiso calc U R 1 C C142 0.5846(7) 0.0306(6) 0.7519(6) 0.030(2) Uani d U . 1 C C143 0.5723(7) 0.0331(7) 0.8005(6) 0.035(2) Uani d U . 1 C C144 0.5173(7) 0.0055(7) 0.7994(6) 0.041(3) Uani d U . 1 H H144 0.5085 0.0074 0.8326 0.05 Uiso calc U R 1 C C145 0.4729(7) -0.0258(8) 0.7503(6) 0.043(3) Uani d U . 1 C C146 0.4878(7) -0.0286(7) 0.7045(6) 0.043(3) Uani d U . 1 H H146 0.4587 -0.0511 0.6713 0.052 Uiso calc U R 1 C C147 0.5435(7) -0.0006(7) 0.7020(6) 0.038(2) Uani d U . 1 C C148 0.4122(8) -0.0538(9) 0.7505(6) 0.060(5) Uani d U . 1 H H14A 0.3769 -0.0355 0.7289 0.09 Uiso calc U R 1 H H14B 0.4105 -0.0458 0.7879 0.09 Uiso calc U R 1 H H14C 0.4092 -0.0985 0.7349 0.09 Uiso calc U R 1 C C149 0.5558(8) -0.0008(8) 0.6493(6) 0.046(2) Uani d U . 1 H H149 0.593 0.0296 0.6592 0.055 Uiso calc U R 1 C C150 0.5766(10) -0.0625(9) 0.6230(7) 0.062(3) Uani d U . 1 C C151 0.5474(10) -0.1186(9) 0.6151(8) 0.074(4) Uani d U . 1 H H151 0.5124 -0.1229 0.628 0.089 Uiso calc U R 1 C C152 0.5717(11) -0.1730(10) 0.5859(8) 0.082(4) Uani d U . 1 H H152 0.5483 -0.2121 0.5729 0.099 Uiso calc U R 1 C C153 0.6253(11) -0.1657(11) 0.5788(9) 0.086(4) Uani d U . 1 H H153 0.6436 -0.2021 0.5652 0.103 Uiso calc U R 1 C C154 0.6573(11) -0.1136(11) 0.5882(8) 0.086(4) Uani d U . 1 H H154 0.6952 -0.1115 0.5786 0.103 Uiso calc U R 1 C C155 0.6339(10) -0.0613(10) 0.6127(8) 0.076(4) Uani d U . 1 H H155 0.6582 -0.0228 0.6229 0.091 Uiso calc U R 1 C C156 0.5032(10) 0.0236(10) 0.6114(8) 0.074(4) Uani d U . 1 C C157 0.4066(13) 0.0068(13) 0.5253(10) 0.122(5) Uani d U . 1 H H157 0.3756 -0.0226 0.4984 0.146 Uiso calc U R 1 C C158 0.4032(13) 0.0700(13) 0.5395(11) 0.121(5) Uani d U . 1 H H158 0.3783 0.0904 0.5139 0.146 Uiso calc U R 1 C C159 0.4368(12) 0.1038(12) 0.5921(11) 0.116(5) Uani d U . 1 H H159 0.43 0.1463 0.6026 0.139 Uiso calc U R 1 C C160 0.4791(11) 0.0788(11) 0.6294(10) 0.098(5) Uani d U . 1 H H160 0.4916 0.0992 0.6669 0.118 Uiso calc U R 1 C C161 0.6194(7) 0.0713(8) 0.8550(6) 0.044(2) Uani d U . 1 H H161 0.6434 0.1026 0.8454 0.053 Uiso calc U R 1 C C162 0.6666(8) 0.0330(8) 0.8820(7) 0.053(3) Uani d U . 1 C C163 0.6620(9) -0.0306(9) 0.8710(8) 0.065(4) Uani d U . 1 H H163 0.6264 -0.0533 0.8433 0.078 Uiso calc U R 1 C C164 0.7077(9) -0.0617(10) 0.8992(8) 0.075(4) Uani d U . 1 H H164 0.7055 -0.1056 0.8892 0.09 Uiso calc U R 1 C C165 0.7583(9) -0.0284(10) 0.9434(8) 0.075(4) Uani d U . 1 H H165 0.7885 -0.0499 0.9645 0.09 Uiso calc U R 1 C C166 0.7638(9) 0.0339(9) 0.9557(8) 0.068(4) Uani d U . 1 H H166 0.7985 0.0565 0.9843 0.081 Uiso calc U R 1 C C167 0.7188(8) 0.0637(9) 0.9263(7) 0.058(4) Uani d U . 1 H H167 0.7224 0.1076 0.936 0.07 Uiso calc U R 1 C C168 0.5836(8) 0.1075(8) 0.8924(7) 0.047(3) Uani d U . 1 C C169 0.5777(8) 0.0887(8) 0.9364(6) 0.049(3) Uani d U . 1 H H169 0.5956 0.0519 0.9436 0.059 Uiso calc U R 1 C C170 0.5463(8) 0.1221(8) 0.9707(7) 0.057(3) Uani d U . 1 H H170 0.5436 0.1095 1.0017 0.068 Uiso calc U R 1 C C171 0.5190(9) 0.1747(9) 0.9580(7) 0.062(3) Uani d U . 1 H H171 0.4947 0.197 0.9792 0.075 Uiso calc U R 1 C C172 0.5266(9) 0.1947(9) 0.9153(7) 0.062(3) Uani d U . 1 H H172 0.5104 0.2323 0.9085 0.075 Uiso calc U R 1 C C173 0.5576(8) 0.1603(8) 0.8826(7) 0.055(3) Uani d U . 1 H H173 0.5611 0.1735 0.852 0.066 Uiso calc U R 1 C C174 0.7404(7) 0.1797(7) 0.7450(6) 0.034(2) Uani d U . 1 C C175 0.7349(8) 0.1910(7) 0.6971(7) 0.051(3) Uani d U . 1 C C176 0.7652(8) 0.2471(7) 0.6959(7) 0.050(3) Uani d U . 1 H H176 0.7639 0.2557 0.6623 0.06 Uiso calc U R 1 C C177 0.7969(8) 0.2892(7) 0.7451(6) 0.045(3) Uani d U . 1 C C178 0.8010(7) 0.2763(7) 0.7929(6) 0.035(3) Uani d U . 1 H H178 0.8221 0.306 0.8257 0.042 Uiso calc U R 1 C C179 0.7751(7) 0.2205(6) 0.7957(6) 0.034(2) Uani d U . 1 C C180 0.8279(9) 0.3497(8) 0.7415(7) 0.064(5) Uani d U . 1 H H18A 0.8461 0.3764 0.7781 0.096 Uiso calc U R 1 H H18B 0.7958 0.3712 0.7198 0.096 Uiso calc U R 1 H H18C 0.8613 0.3398 0.7243 0.096 Uiso calc U R 1 C C181 0.7836(8) 0.2054(7) 0.8500(6) 0.042(2) Uani d U . 1 H H181 0.752 0.17 0.8426 0.05 Uiso calc U R 1 C C182 0.8470(8) 0.1815(8) 0.8695(6) 0.047(3) Uani d U . 1 C C183 0.9029(8) 0.2100(8) 0.8711(6) 0.050(3) Uani d U . 1 H H183 0.9015 0.2451 0.8565 0.059 Uiso calc U R 1 C C184 0.9616(9) 0.1887(9) 0.8934(7) 0.063(3) Uani d U . 1 H H184 0.9998 0.2097 0.8953 0.075 Uiso calc U R 1 C C185 0.9627(10) 0.1366(9) 0.9127(8) 0.072(4) Uani d U . 1 H H185 1.0022 0.1205 0.9262 0.086 Uiso calc U R 1 C C186 0.9113(10) 0.1087(9) 0.9130(8) 0.070(4) Uani d U . 1 H H186 0.9136 0.0737 0.9278 0.084 Uiso calc U R 1 C C187 0.8508(9) 0.1311(8) 0.8909(7) 0.059(3) Uani d U . 1 H H187 0.8133 0.1107 0.8911 0.071 Uiso calc U R 1 C C188 0.7676(9) 0.2558(8) 0.8898(7) 0.051(3) Uani d U . 1 C C189 0.8090(9) 0.2897(8) 0.9369(7) 0.058(3) Uani d U . 1 H H189 0.8525 0.2826 0.9443 0.07 Uiso calc U R 1 C C190 0.7903(10) 0.3349(9) 0.9752(8) 0.069(4) Uani d U . 1 H H190 0.8204 0.3596 1.0067 0.083 Uiso calc U R 1 C C191 0.7261(10) 0.3418(10) 0.9649(9) 0.078(4) Uani d U . 1 H H191 0.7122 0.3713 0.9904 0.094 Uiso calc U R 1 C C192 0.6799(11) 0.3058(10) 0.9169(8) 0.080(4) Uani d U . 1 H H192 0.6361 0.3121 0.9098 0.096 Uiso calc U R 1 C C193 0.7014(9) 0.2616(9) 0.8813(8) 0.069(4) Uani d U . 1 H H193 0.6717 0.2349 0.8508 0.082 Uiso calc U R 1 C C194 0.7029(11) 0.1435(10) 0.6440(8) 0.083(3) Uani d U . 1 H H194 0.6822 0.11 0.6538 0.099 Uiso calc U R 1 C C195 0.7473(11) 0.1134(10) 0.6151(9) 0.103(4) Uani d U D 1 C C196 0.7762(10) 0.0595(10) 0.6153(9) 0.120(5) Uani d U D 1 H H196 0.7688 0.0392 0.6408 0.144 Uiso calc U R 1 C C197 0.8142(12) 0.0279(12) 0.5862(9) 0.127(5) Uani d U D 1 H H197 0.8301 -0.0106 0.5906 0.153 Uiso calc U R 1 C C198 0.8266(14) 0.0580(12) 0.5501(11) 0.136(5) Uani d U D 1 H H198 0.8558 0.0415 0.5315 0.163 Uiso calc U R 1 C C199 0.7976(13) 0.1127(12) 0.5393(10) 0.129(5) Uani d U D 1 H H199 0.8007 0.1298 0.5106 0.155 Uiso calc U R 1 C C200 0.7635(12) 0.1387(12) 0.5763(9) 0.119(4) Uani d U D 1 H H200 0.7498 0.1787 0.5747 0.143 Uiso calc U R 1 C C201 0.6528(12) 0.1711(10) 0.6107(9) 0.112(4) Uani d U D 1 C C202 0.6217(12) 0.1423(12) 0.5563(9) 0.148(6) Uani d U D 1 H H202 0.6388 0.1065 0.54 0.177 Uiso calc U R 1 C C203 0.5662(13) 0.1620(12) 0.5232(11) 0.165(6) Uani d U D 1 H H203 0.5479 0.1414 0.486 0.198 Uiso calc U R 1 C C204 0.5402(14) 0.2136(13) 0.5484(11) 0.161(6) Uani d U D 1 H H204 0.5003 0.2251 0.5294 0.194 Uiso calc U R 1 C C205 0.5708(13) 0.2469(13) 0.5989(10) 0.145(6) Uani d U D 1 H H205 0.5592 0.2866 0.6137 0.174 Uiso calc U R 1 C C206 0.6197(12) 0.2196(11) 0.6276(11) 0.129(5) Uani d U D 1 H H206 0.633 0.2372 0.6657 0.155 Uiso calc U R 1 C C207 0.3273(6) 0.3959(6) 0.7481(6) 0.025(2) Uani d U . 1 C C208 0.2818(6) 0.4829(7) 0.7514(6) 0.029(2) Uani d U . 1 H H208 0.2746 0.5248 0.7513 0.035 Uiso calc U R 1 C C209 0.2397(6) 0.4405(6) 0.7545(5) 0.027(2) Uani d U . 1 H H209 0.1988 0.4471 0.7582 0.033 Uiso calc U R 1 C C210 0.2433(6) 0.3297(6) 0.7547(5) 0.023(2) Uani d U . 1 C C211 0.2158(6) 0.2847(7) 0.7065(6) 0.029(2) Uani d U . 1 C C212 0.1898(7) 0.2292(7) 0.7124(6) 0.038(3) Uani d U . 1 H H212 0.1707 0.1972 0.6807 0.046 Uiso calc U R 1 C C213 0.1914(8) 0.2204(7) 0.7619(6) 0.043(3) Uani d U . 1 C C214 0.2190(7) 0.2678(7) 0.8080(6) 0.036(3) Uani d U . 1 H H214 0.2208 0.2617 0.8425 0.043 Uiso calc U R 1 C C215 0.2437(7) 0.3228(7) 0.8054(6) 0.031(2) Uani d U . 1 C C216 0.1654(10) 0.1602(8) 0.7663(7) 0.067(5) Uani d U . 1 H H21A 0.1611 0.1283 0.7327 0.1 Uiso calc U R 1 H H21B 0.1238 0.1655 0.7721 0.1 Uiso calc U R 1 H H21C 0.1942 0.1476 0.7971 0.1 Uiso calc U R 1 C C217 0.2734(7) 0.3738(7) 0.8576(6) 0.039(2) Uani d U . 1 H H217 0.29 0.4082 0.8459 0.047 Uiso calc U R 1 C C218 0.2272(8) 0.4009(8) 0.8857(7) 0.050(3) Uani d U . 1 C C219 0.1677(9) 0.3816(9) 0.8761(8) 0.064(4) Uani d U . 1 H H219 0.1507 0.3462 0.847 0.077 Uiso calc U R 1 C C220 0.1287(10) 0.4087(10) 0.9050(8) 0.078(4) Uani d U . 1 H H220 0.087 0.3907 0.8964 0.093 Uiso calc U R 1 C C221 0.1481(9) 0.4597(10) 0.9447(8) 0.079(4) Uani d U . 1 H H221 0.1202 0.4787 0.9638 0.095 Uiso calc U R 1 C C222 0.2064(9) 0.4836(10) 0.9573(8) 0.079(4) Uani d U . 1 H H222 0.2212 0.52 0.9857 0.094 Uiso calc U R 1 C C223 0.2459(9) 0.4553(9) 0.9289(7) 0.067(4) Uani d U . 1 H H223 0.2879 0.473 0.9388 0.081 Uiso calc U R 1 C C224 0.3304(8) 0.3533(8) 0.8959(7) 0.048(3) Uani d U . 1 C C225 0.3246(8) 0.3337(8) 0.9402(7) 0.052(3) Uani d U . 1 H H225 0.2849 0.3318 0.9467 0.062 Uiso calc U R 1 C C226 0.3814(9) 0.3160(8) 0.9766(8) 0.063(3) Uani d U . 1 H H226 0.3795 0.3019 1.0071 0.076 Uiso calc U R 1 C C227 0.4373(9) 0.3206(9) 0.9651(8) 0.066(3) Uani d U . 1 H H227 0.4743 0.31 0.9891 0.08 Uiso calc U R 1 C C228 0.4431(9) 0.3391(8) 0.9223(8) 0.065(3) Uani d U . 1 H H228 0.4825 0.3413 0.9154 0.078 Uiso calc U R 1 C C229 0.3870(8) 0.3551(8) 0.8881(7) 0.057(3) Uani d U . 1 H H229 0.3898 0.368 0.8572 0.068 Uiso calc U R 1 C C230 0.2103(7) 0.2965(7) 0.6520(6) 0.041(2) Uani d U . 1 H H230 0.2484 0.3242 0.6575 0.049 Uiso calc U R 1 C C231 0.1545(8) 0.3303(9) 0.6309(7) 0.053(3) Uani d U . 1 C C232 0.0948(8) 0.3138(9) 0.6311(7) 0.061(3) Uani d U . 1 H H232 0.0891 0.2795 0.645 0.074 Uiso calc U R 1 C C233 0.0426(9) 0.3450(10) 0.6118(8) 0.070(4) Uani d U . 1 H H233 0.0017 0.3306 0.6103 0.084 Uiso calc U R 1 C C234 0.0504(9) 0.3953(10) 0.5953(8) 0.073(4) Uani d U . 1 H H234 0.0144 0.4163 0.5814 0.087 Uiso calc U R 1 C C235 0.1117(9) 0.4187(10) 0.5979(8) 0.074(4) Uani d U . 1 H H235 0.1175 0.4562 0.5883 0.088 Uiso calc U R 1 C C236 0.1614(9) 0.3848(9) 0.6149(7) 0.064(3) Uani d U . 1 H H236 0.2023 0.3987 0.6159 0.077 Uiso calc U R 1 C C237 0.2148(9) 0.2361(8) 0.6102(7) 0.054(3) Uani d U . 1 C C238 0.2652(9) 0.2014(9) 0.6212(8) 0.065(4) Uani d U . 1 H H238 0.2967 0.2145 0.6554 0.078 Uiso calc U R 1 C C239 0.2733(10) 0.1478(10) 0.5851(8) 0.079(4) Uani d U . 1 H H239 0.307 0.1225 0.5947 0.095 Uiso calc U R 1 C C240 0.2295(11) 0.1341(11) 0.5351(9) 0.087(4) Uani d U . 1 H H240 0.2325 0.0974 0.5095 0.104 Uiso calc U R 1 C C241 0.1798(11) 0.1715(10) 0.5193(9) 0.084(4) Uani d U . 1 H H241 0.1528 0.162 0.4829 0.101 Uiso calc U R 1 C C242 0.1706(10) 0.2224(9) 0.5575(7) 0.070(4) Uani d U . 1 H H242 0.136 0.247 0.5486 0.084 Uiso calc U R 1 C C243 0.3896(6) 0.4872(7) 0.7451(6) 0.028(2) Uani d U . 1 C C244 0.4389(7) 0.5126(7) 0.7928(6) 0.036(2) Uani d U . 1 C C245 0.4892(7) 0.5447(7) 0.7883(6) 0.040(3) Uani d U . 1 H H245 0.5222 0.5637 0.8204 0.048 Uiso calc U R 1 C C246 0.4935(7) 0.5503(8) 0.7391(6) 0.043(3) Uani d U . 1 C C247 0.4441(7) 0.5217(7) 0.6917(6) 0.039(3) Uani d U . 1 H H247 0.4464 0.524 0.6571 0.046 Uiso calc U R 1 C C248 0.3927(7) 0.4905(7) 0.6956(6) 0.035(2) Uani d U . 1 C C249 0.5476(9) 0.5894(9) 0.7343(7) 0.067(5) Uani d U . 1 H H24A 0.5608 0.6249 0.7659 0.1 Uiso calc U R 1 H H24B 0.533 0.6041 0.7011 0.1 Uiso calc U R 1 H H24C 0.5834 0.5642 0.7329 0.1 Uiso calc U R 1 C C250 0.3396(7) 0.4581(7) 0.6429(6) 0.039(2) Uani d U . 1 H H250 0.3017 0.452 0.6547 0.047 Uiso calc U R 1 C C251 0.3206(8) 0.4976(8) 0.6043(6) 0.050(3) Uani d U . 1 C C252 0.2760(9) 0.5399(8) 0.6097(7) 0.060(3) Uani d U . 1 H H252 0.257 0.5416 0.6377 0.072 Uiso calc U R 1 C C253 0.2581(9) 0.5787(9) 0.5771(7) 0.066(3) Uani d U . 1 H H253 0.2277 0.6073 0.5827 0.079 Uiso calc U R 1 C C254 0.2829(9) 0.5769(9) 0.5377(7) 0.066(3) Uani d U . 1 H H254 0.269 0.6042 0.5149 0.079 Uiso calc U R 1 C C255 0.3273(9) 0.5380(8) 0.5279(7) 0.058(3) Uani d U . 1 H H255 0.3444 0.5375 0.499 0.069 Uiso calc U R 1 C C256 0.3466(8) 0.4982(8) 0.5629(6) 0.052(3) Uani d U . 1 H H256 0.3784 0.4711 0.558 0.062 Uiso calc U R 1 C C257 0.3563(7) 0.3919(8) 0.6186(6) 0.039(3) Uani d U . 1 C C258 0.3129(8) 0.3565(8) 0.5708(6) 0.043(3) Uani d U . 1 H H258 0.2758 0.3743 0.5542 0.052 Uiso calc U R 1 C C259 0.3222(8) 0.2976(8) 0.5475(7) 0.050(3) Uani d U . 1 H H259 0.2923 0.2751 0.5148 0.06 Uiso calc U R 1 C C260 0.3745(8) 0.2714(9) 0.5713(7) 0.055(3) Uani d U . 1 H H260 0.3812 0.2302 0.5552 0.066 Uiso calc U R 1 C C261 0.4178(9) 0.3039(8) 0.6186(7) 0.054(3) Uani d U . 1 H H261 0.4538 0.2851 0.6357 0.065 Uiso calc U R 1 C C262 0.4084(8) 0.3651(8) 0.6413(6) 0.043(3) Uani d U . 1 H H262 0.4391 0.3881 0.6733 0.051 Uiso calc U R 1 C C263 0.4341(8) 0.5079(8) 0.8480(6) 0.050(3) Uani d U . 1 H H263 0.4023 0.4729 0.8415 0.06 Uiso calc U R 1 C C264 0.4096(11) 0.5680(10) 0.8761(8) 0.077(3) Uani d U . 1 C C265 0.4266(11) 0.6248(11) 0.8810(9) 0.086(4) Uani d U . 1 H H265 0.4573 0.6311 0.8638 0.104 Uiso calc U R 1 C C266 0.4062(12) 0.6775(12) 0.9078(10) 0.103(4) Uani d U . 1 H H266 0.4252 0.7178 0.9137 0.124 Uiso calc U R 1 C C267 0.3608(14) 0.6675(14) 0.9235(11) 0.118(5) Uani d U . 1 H H267 0.3515 0.7014 0.9486 0.141 Uiso calc U R 1 C C268 0.3246(14) 0.6181(13) 0.9109(11) 0.119(5) Uani d U . 1 H H268 0.2834 0.6179 0.9148 0.142 Uiso calc U R 1 C C269 0.3537(12) 0.5596(12) 0.8889(10) 0.104(4) Uani d U . 1 H H269 0.335 0.5196 0.8841 0.125 Uiso calc U R 1 C C270 0.4958(9) 0.4949(8) 0.8849(7) 0.055(3) Uani d U . 1 C C271 0.5227(10) 0.5264(9) 0.9371(8) 0.075(4) Uani d U . 1 H H271 0.5034 0.5619 0.951 0.09 Uiso calc U R 1 C C272 0.5746(11) 0.5110(10) 0.9703(9) 0.092(4) Uani d U . 1 H H272 0.5908 0.5344 1.0069 0.111 Uiso calc U R 1 C C273 0.6040(11) 0.4615(10) 0.9511(9) 0.093(4) Uani d U . 1 H H273 0.639 0.4483 0.9753 0.112 Uiso calc U R 1 C C274 0.5836(10) 0.4293(10) 0.8959(8) 0.080(4) Uani d U . 1 H H274 0.6077 0.3987 0.8812 0.096 Uiso calc U R 1 C C275 0.5278(9) 0.4438(9) 0.8642(8) 0.063(4) Uani d U . 1 H H275 0.5101 0.4197 0.828 0.075 Uiso calc U R 1 N N1 1.1411(5) 0.9623(5) 0.7526(5) 0.031(2) Uani d U . 1 N N2 1.2106(5) 0.8946(5) 0.7525(5) 0.032(2) Uani d U . 1 N N3 0.7677(5) 0.6133(5) 0.7373(4) 0.0229(18) Uani d U . 1 N N4 0.8400(5) 0.5522(5) 0.7449(4) 0.0242(19) Uani d U . 1 N N5 0.6437(5) 0.0584(5) 0.7525(4) 0.0252(19) Uani d U . 1 N N6 0.7122(5) 0.1226(5) 0.7486(5) 0.0266(19) Uani d U . 1 N N7 0.2683(5) 0.3875(5) 0.7514(4) 0.0232(19) Uani d U . 1 N N8 0.3362(5) 0.4556(5) 0.7486(4) 0.0246(19) Uani d U . 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0446(12) 0.0413(13) 0.0560(14) -0.0128(10) 0.0227(11) 0.0164(10) Cu2 0.0418(12) 0.0455(13) 0.0520(13) -0.0098(10) 0.0271(10) 0.0123(10) Cu3 0.0341(11) 0.0313(11) 0.0675(14) 0.0148(9) 0.0279(10) 0.0169(10) Cu4 0.0296(11) 0.0359(11) 0.0450(12) 0.0217(9) 0.0233(9) 0.0181(9) O1 0.104(5) 0.095(5) 0.090(5) -0.063(4) 0.025(4) 0.021(4) O2 0.102(5) 0.107(5) 0.090(5) -0.069(4) 0.022(4) 0.026(5) O3 0.177(11) 0.154(7) 0.181(12) -0.058(6) 0.032(10) 0.040(7) O4 0.197(12) 0.154(11) 0.080(5) -0.038(10) 0.010(5) 0.021(5) O5 0.054(4) 0.054(4) 0.088(4) 0.032(4) 0.023(4) 0.016(3) O6 0.054(3) 0.048(4) 0.080(5) 0.034(3) 0.022(3) 0.019(4) O7 0.095(8) 0.084(8) 0.089(5) 0.024(7) 0.006(4) 0.033(5) O8 0.093(8) 0.055(5) 0.109(9) 0.026(4) 0.033(7) 0.024(5) S1 0.113(4) 0.140(4) 0.078(4) -0.090(3) 0.020(3) 0.024(3) S2 0.053(3) 0.052(3) 0.082(3) 0.036(2) 0.020(2) 0.017(2) C1 0.036(3) 0.033(3) 0.037(5) -0.002(3) 0.022(3) 0.013(3) C2 0.036(4) 0.035(4) 0.039(6) -0.001(3) 0.024(4) 0.016(4) C3 0.037(4) 0.036(4) 0.041(6) 0.000(3) 0.026(4) 0.015(4) C4 0.038(4) 0.038(5) 0.035(3) 0.002(3) 0.025(3) 0.012(3) C5 0.050(4) 0.047(5) 0.037(4) 0.007(4) 0.020(3) 0.012(3) C6 0.051(5) 0.062(7) 0.044(5) 0.013(5) 0.021(4) 0.011(5) C7 0.054(5) 0.072(7) 0.046(5) 0.017(5) 0.023(4) 0.011(5) C8 0.049(5) 0.066(7) 0.041(5) 0.015(4) 0.027(4) 0.009(5) C9 0.046(4) 0.051(5) 0.037(4) 0.009(4) 0.027(3) 0.010(3) C10 0.058(6) 0.105(12) 0.052(9) 0.030(7) 0.021(6) 0.009(9) C11 0.058(5) 0.054(5) 0.040(4) 0.004(4) 0.021(3) 0.010(4) C12 0.070(6) 0.059(5) 0.061(6) -0.006(4) 0.023(5) 0.010(4) C13 0.074(7) 0.059(5) 0.071(8) -0.007(5) 0.024(6) 0.012(5) C14 0.086(7) 0.063(6) 0.086(8) -0.013(5) 0.023(7) 0.011(6) C15 0.085(7) 0.072(7) 0.099(9) -0.015(5) 0.022(7) 0.014(6) C16 0.084(7) 0.075(7) 0.110(9) -0.014(5) 0.014(7) 0.008(6) C17 0.073(6) 0.071(7) 0.100(8) -0.008(5) 0.017(5) 0.009(6) C18 0.084(6) 0.058(5) 0.041(5) -0.007(5) 0.030(4) 0.005(4) C19 0.086(8) 0.053(6) 0.041(5) -0.006(6) 0.028(5) 0.005(4) C20 0.097(8) 0.061(6) 0.041(6) -0.013(6) 0.029(6) 0.007(5) C21 0.132(9) 0.066(7) 0.060(7) -0.024(6) 0.033(7) 0.006(5) C22 0.149(9) 0.073(7) 0.066(6) -0.028(6) 0.040(7) 0.003(5) C23 0.136(8) 0.067(6) 0.061(6) -0.024(6) 0.037(6) 0.000(5) C24 0.065(5) 0.060(5) 0.039(4) 0.005(4) 0.024(4) 0.007(3) C25 0.093(7) 0.071(6) 0.046(5) 0.002(5) 0.024(5) 0.015(4) C26 0.097(7) 0.080(7) 0.055(7) -0.003(6) 0.022(5) 0.020(6) C27 0.106(8) 0.085(7) 0.064(7) -0.004(6) 0.021(6) 0.027(6) C28 0.107(8) 0.087(8) 0.066(8) 0.000(6) 0.020(6) 0.029(6) C29 0.108(8) 0.090(8) 0.065(7) 0.000(6) 0.020(6) 0.029(6) C30 0.096(7) 0.083(7) 0.056(6) 0.005(6) 0.022(5) 0.022(6) C31 0.069(6) 0.060(5) 0.047(5) 0.003(4) 0.019(5) 0.004(4) C32 0.073(7) 0.070(6) 0.052(6) -0.005(5) 0.019(5) 0.006(5) C33 0.086(8) 0.073(7) 0.067(7) -0.009(6) 0.016(6) 0.001(5) C34 0.095(8) 0.078(7) 0.068(7) -0.009(6) 0.018(6) -0.001(5) C35 0.089(8) 0.067(7) 0.062(7) 0.001(6) 0.017(6) -0.001(5) C36 0.078(7) 0.064(6) 0.049(6) 0.003(6) 0.022(5) 0.002(5) C37 0.047(5) 0.038(4) 0.048(4) 0.005(4) 0.019(4) 0.015(3) C38 0.065(6) 0.045(5) 0.053(4) 0.000(4) 0.013(4) 0.023(3) C39 0.074(7) 0.050(5) 0.057(6) 0.007(5) 0.004(5) 0.018(4) C40 0.080(7) 0.064(6) 0.060(5) 0.017(5) 0.003(5) 0.012(4) C41 0.075(7) 0.064(6) 0.056(6) 0.026(5) 0.009(5) 0.007(4) C42 0.060(6) 0.060(5) 0.049(4) 0.018(4) 0.017(4) 0.010(3) C43 0.107(13) 0.070(7) 0.088(11) 0.030(8) -0.007(10) 0.009(7) C44 0.079(6) 0.079(6) 0.051(4) 0.027(5) 0.015(4) 0.014(4) C45 0.097(7) 0.104(7) 0.066(6) 0.014(5) 0.020(5) 0.023(5) C46 0.097(7) 0.111(9) 0.078(8) 0.013(6) 0.022(6) 0.020(7) C47 0.105(8) 0.123(9) 0.090(8) 0.009(7) 0.025(7) 0.028(7) C48 0.112(9) 0.126(9) 0.096(9) 0.012(7) 0.028(7) 0.033(7) C49 0.115(9) 0.123(8) 0.095(8) 0.015(7) 0.029(7) 0.039(7) C50 0.109(8) 0.112(8) 0.084(8) 0.018(6) 0.025(7) 0.033(6) C51 0.089(7) 0.089(7) 0.066(5) 0.025(5) 0.012(5) 0.000(5) C52 0.103(9) 0.107(8) 0.068(6) 0.017(7) 0.017(6) -0.005(5) C276 0.119(8) 0.100(8) 0.079(6) 0.039(7) -0.003(6) 0.009(6) C53 0.111(9) 0.113(9) 0.079(7) 0.014(7) 0.013(6) -0.010(6) C54 0.109(9) 0.110(9) 0.084(7) 0.016(7) 0.011(7) -0.005(6) C55 0.114(9) 0.109(8) 0.086(7) 0.008(7) 0.013(7) -0.006(6) C56 0.105(8) 0.103(8) 0.076(7) 0.010(6) 0.017(6) -0.001(6) C57 0.103(6) 0.061(5) 0.060(4) -0.005(5) 0.025(4) 0.017(4) C58 0.119(7) 0.075(6) 0.068(6) -0.020(5) 0.019(5) 0.026(5) C59 0.122(7) 0.088(8) 0.077(8) -0.020(6) 0.024(6) 0.028(6) C60 0.131(8) 0.094(8) 0.086(8) -0.028(7) 0.024(7) 0.027(7) C61 0.136(9) 0.097(8) 0.092(8) -0.027(7) 0.025(7) 0.023(7) C62 0.136(9) 0.090(8) 0.088(8) -0.026(7) 0.023(7) 0.019(6) C63 0.129(8) 0.082(7) 0.076(7) -0.021(7) 0.024(6) 0.021(6) C64 0.141(8) 0.085(7) 0.068(6) -0.024(6) 0.030(5) 0.024(5) C65 0.157(9) 0.086(8) 0.068(7) -0.016(7) 0.027(6) 0.021(6) C66 0.177(10) 0.106(9) 0.078(7) -0.023(8) 0.034(7) 0.028(7) C67 0.177(10) 0.124(9) 0.093(8) -0.028(8) 0.036(7) 0.033(7) C68 0.167(9) 0.136(10) 0.097(8) -0.034(8) 0.039(7) 0.039(7) C69 0.149(8) 0.126(9) 0.090(8) -0.033(7) 0.032(6) 0.034(7) C70 0.026(3) 0.032(3) 0.026(5) 0.006(2) 0.016(3) 0.015(3) C71 0.031(4) 0.032(4) 0.026(6) 0.008(3) 0.016(4) 0.013(4) C72 0.028(4) 0.032(4) 0.023(5) 0.006(3) 0.016(4) 0.013(4) C73 0.036(4) 0.035(4) 0.024(3) 0.013(3) 0.023(3) 0.011(3) C74 0.054(5) 0.048(4) 0.027(3) 0.022(4) 0.024(3) 0.006(3) C75 0.062(6) 0.051(5) 0.023(4) 0.027(5) 0.025(4) 0.004(4) C76 0.066(6) 0.050(5) 0.024(4) 0.026(5) 0.021(4) 0.004(4) C77 0.056(6) 0.044(5) 0.021(4) 0.023(4) 0.018(4) 0.009(3) C78 0.047(5) 0.041(4) 0.024(3) 0.018(4) 0.021(3) 0.010(3) C79 0.086(11) 0.055(6) 0.041(9) 0.036(7) 0.012(8) 0.001(6) C80 0.053(4) 0.045(5) 0.026(4) 0.014(4) 0.023(3) 0.007(3) C81 0.057(5) 0.053(6) 0.033(4) 0.010(4) 0.019(4) 0.011(4) C82 0.067(6) 0.074(7) 0.042(6) -0.005(5) 0.014(5) 0.020(5) C83 0.073(6) 0.084(8) 0.057(6) -0.009(5) 0.005(5) 0.023(6) C84 0.073(7) 0.083(8) 0.055(6) -0.004(6) 0.007(5) 0.023(6) C85 0.066(6) 0.069(7) 0.048(6) 0.005(5) 0.009(5) 0.017(5) C86 0.061(6) 0.056(7) 0.036(5) 0.009(5) 0.017(4) 0.014(5) C87 0.062(5) 0.060(5) 0.033(5) 0.004(4) 0.029(4) 0.001(4) C88 0.062(6) 0.059(6) 0.029(5) 0.009(5) 0.026(5) 0.006(5) C89 0.074(7) 0.073(7) 0.041(6) 0.003(6) 0.037(5) 0.007(5) C90 0.096(8) 0.079(7) 0.069(7) -0.005(6) 0.048(6) 0.006(5) C91 0.099(8) 0.079(7) 0.076(7) -0.009(6) 0.052(6) 0.002(5) C92 0.089(7) 0.065(6) 0.064(7) -0.006(5) 0.044(6) -0.002(5) C93 0.080(5) 0.060(5) 0.032(4) 0.026(4) 0.018(4) 0.010(3) C94 0.103(6) 0.080(6) 0.049(6) 0.016(5) 0.030(5) 0.018(5) C95 0.105(7) 0.093(8) 0.060(7) 0.016(6) 0.032(5) 0.025(6) C96 0.115(8) 0.108(9) 0.071(8) 0.010(7) 0.036(6) 0.033(6) C97 0.124(8) 0.112(9) 0.076(8) 0.014(7) 0.037(7) 0.037(7) C98 0.125(8) 0.110(8) 0.076(7) 0.016(7) 0.039(7) 0.042(6) C99 0.117(8) 0.098(7) 0.070(7) 0.023(6) 0.037(6) 0.037(6) C100 0.084(6) 0.066(6) 0.042(5) 0.023(5) 0.015(4) 0.004(4) C101 0.093(7) 0.072(7) 0.047(6) 0.015(6) 0.021(5) -0.002(5) C102 0.098(8) 0.078(7) 0.059(6) 0.015(6) 0.017(6) -0.008(6) C103 0.095(8) 0.083(8) 0.061(7) 0.013(6) 0.017(6) -0.010(6) C104 0.094(7) 0.087(8) 0.066(7) 0.010(6) 0.020(6) -0.012(6) C105 0.089(7) 0.079(7) 0.055(7) 0.014(6) 0.021(5) -0.006(5) C106 0.036(4) 0.046(5) 0.031(3) 0.017(3) 0.021(3) 0.027(3) C107 0.052(4) 0.063(6) 0.032(3) 0.033(4) 0.026(3) 0.034(3) C108 0.058(5) 0.086(7) 0.034(5) 0.045(5) 0.029(4) 0.040(5) C109 0.063(5) 0.101(7) 0.037(4) 0.048(5) 0.027(4) 0.043(5) C110 0.054(5) 0.089(7) 0.036(5) 0.035(5) 0.023(4) 0.039(5) C111 0.045(4) 0.061(5) 0.033(3) 0.021(4) 0.019(3) 0.029(3) C112 0.077(7) 0.157(14) 0.060(10) 0.075(8) 0.035(6) 0.057(10) C113 0.048(5) 0.057(5) 0.036(4) 0.010(4) 0.021(3) 0.023(3) C114 0.059(5) 0.053(5) 0.031(5) 0.007(4) 0.023(4) 0.018(4) C115 0.062(5) 0.060(6) 0.038(6) 0.003(5) 0.026(5) 0.017(5) C116 0.067(6) 0.060(6) 0.038(6) 0.001(5) 0.027(5) 0.017(5) C117 0.071(6) 0.061(7) 0.040(6) 0.004(5) 0.026(5) 0.019(5) C118 0.069(6) 0.055(6) 0.036(6) 0.008(5) 0.024(5) 0.020(5) C119 0.060(6) 0.054(6) 0.032(6) 0.008(5) 0.023(4) 0.018(5) C120 0.054(6) 0.057(5) 0.046(5) 0.009(4) 0.015(4) 0.024(4) C121 0.067(7) 0.064(6) 0.049(5) 0.006(5) 0.019(5) 0.021(4) C122 0.077(8) 0.066(7) 0.065(6) 0.004(6) 0.014(5) 0.017(5) C123 0.076(8) 0.070(7) 0.073(6) 0.002(6) 0.014(6) 0.022(5) C124 0.067(7) 0.070(7) 0.073(6) 0.002(5) 0.013(6) 0.023(5) C125 0.058(7) 0.066(6) 0.055(6) 0.005(5) 0.017(5) 0.029(5) C126 0.065(5) 0.076(6) 0.033(4) 0.032(4) 0.024(3) 0.036(4) C127 0.100(6) 0.088(6) 0.039(6) 0.011(5) 0.023(5) 0.037(5) C128 0.117(8) 0.091(6) 0.060(7) 0.017(6) 0.025(6) 0.037(5) C129 0.125(8) 0.096(7) 0.067(8) 0.009(6) 0.026(7) 0.037(6) C130 0.125(8) 0.102(8) 0.068(8) 0.009(6) 0.023(7) 0.036(7) C131 0.116(8) 0.101(8) 0.068(8) 0.003(6) 0.020(7) 0.036(7) C132 0.102(6) 0.096(7) 0.052(7) 0.010(5) 0.021(5) 0.035(6) C133 0.068(6) 0.093(6) 0.040(4) 0.035(5) 0.028(4) 0.043(4) C134 0.075(7) 0.100(7) 0.042(5) 0.041(6) 0.028(5) 0.041(5) C135 0.079(8) 0.112(8) 0.047(6) 0.039(6) 0.032(5) 0.044(6) C136 0.089(8) 0.123(8) 0.056(6) 0.028(6) 0.037(6) 0.041(6) C137 0.089(8) 0.118(8) 0.055(6) 0.020(6) 0.037(6) 0.045(6) C138 0.083(7) 0.107(7) 0.050(6) 0.022(6) 0.033(5) 0.040(5) C139 0.031(3) 0.021(3) 0.043(5) 0.009(3) 0.028(3) 0.016(3) C140 0.035(4) 0.025(4) 0.042(6) 0.010(3) 0.029(4) 0.016(4) C141 0.036(4) 0.025(4) 0.045(6) 0.010(3) 0.028(4) 0.017(4) C142 0.035(4) 0.030(5) 0.035(3) 0.001(3) 0.022(3) 0.013(3) C143 0.036(4) 0.042(5) 0.034(4) -0.004(4) 0.020(3) 0.013(3) C144 0.040(4) 0.057(6) 0.031(5) -0.013(4) 0.019(4) 0.011(4) C145 0.043(5) 0.060(6) 0.031(4) -0.017(4) 0.017(4) 0.012(4) C146 0.046(5) 0.055(6) 0.031(5) -0.018(5) 0.017(4) 0.009(4) C147 0.043(4) 0.041(5) 0.037(4) -0.007(4) 0.021(3) 0.012(3) C148 0.050(6) 0.100(12) 0.029(8) -0.036(7) 0.012(5) 0.015(8) C149 0.057(5) 0.051(5) 0.042(4) 0.000(4) 0.029(4) 0.017(4) C150 0.081(6) 0.060(5) 0.051(6) 0.014(5) 0.030(5) 0.014(4) C151 0.093(7) 0.063(6) 0.071(7) 0.010(5) 0.033(6) 0.017(5) C152 0.099(8) 0.071(6) 0.074(8) 0.020(6) 0.027(7) 0.012(6) C153 0.099(8) 0.083(7) 0.071(8) 0.020(6) 0.027(7) 0.012(6) C154 0.098(8) 0.085(7) 0.075(8) 0.022(6) 0.037(6) 0.007(6) C155 0.087(7) 0.078(7) 0.066(7) 0.014(5) 0.037(6) 0.010(6) C156 0.083(6) 0.075(6) 0.063(6) 0.016(5) 0.017(5) 0.024(5) C157 0.126(9) 0.107(8) 0.097(8) 0.039(7) -0.012(7) 0.014(7) C158 0.124(9) 0.104(8) 0.106(8) 0.038(7) -0.004(7) 0.018(7) C159 0.115(9) 0.096(8) 0.109(8) 0.032(7) -0.002(7) 0.019(6) C160 0.095(8) 0.085(7) 0.094(7) 0.025(6) 0.007(6) 0.012(6) C161 0.040(4) 0.051(5) 0.041(4) 0.002(4) 0.015(3) 0.007(3) C162 0.048(5) 0.060(5) 0.048(5) 0.012(4) 0.015(4) 0.008(4) C163 0.064(7) 0.060(5) 0.058(7) 0.013(5) 0.006(6) 0.008(5) C164 0.074(7) 0.067(6) 0.067(7) 0.020(5) 0.001(6) 0.009(5) C165 0.071(7) 0.073(6) 0.065(7) 0.019(5) 0.003(6) 0.009(5) C166 0.060(6) 0.072(6) 0.061(7) 0.018(5) 0.010(5) 0.008(5) C167 0.050(6) 0.066(6) 0.052(6) 0.012(5) 0.013(5) 0.006(5) C168 0.047(5) 0.055(5) 0.039(5) 0.008(4) 0.016(4) 0.009(4) C169 0.048(6) 0.059(6) 0.042(5) 0.011(5) 0.018(5) 0.011(5) C170 0.057(7) 0.069(7) 0.048(6) 0.015(5) 0.023(5) 0.010(5) C171 0.067(7) 0.071(7) 0.050(6) 0.021(5) 0.023(5) 0.009(5) C172 0.068(7) 0.068(6) 0.050(6) 0.020(5) 0.022(5) 0.009(5) C173 0.062(6) 0.060(6) 0.044(6) 0.016(5) 0.018(5) 0.011(5) C174 0.045(5) 0.027(4) 0.043(4) 0.000(3) 0.031(3) 0.012(3) C175 0.076(6) 0.041(5) 0.046(4) -0.012(4) 0.033(4) 0.014(3) C176 0.076(7) 0.042(5) 0.038(5) -0.016(5) 0.026(5) 0.012(4) C177 0.069(6) 0.035(5) 0.038(5) -0.011(5) 0.023(4) 0.013(4) C178 0.049(6) 0.027(4) 0.037(5) 0.002(4) 0.023(4) 0.012(4) C179 0.046(5) 0.025(4) 0.042(4) 0.006(4) 0.026(3) 0.014(3) C180 0.103(11) 0.047(6) 0.044(9) -0.030(7) 0.024(8) 0.015(6) C181 0.056(5) 0.038(5) 0.045(4) 0.011(4) 0.028(3) 0.021(3) C182 0.061(5) 0.051(5) 0.041(5) 0.018(4) 0.026(4) 0.020(4) C183 0.061(5) 0.054(6) 0.044(6) 0.017(4) 0.028(5) 0.016(5) C184 0.067(6) 0.069(7) 0.055(7) 0.025(5) 0.024(5) 0.015(6) C185 0.081(6) 0.074(7) 0.063(7) 0.023(5) 0.023(6) 0.022(6) C186 0.081(6) 0.072(7) 0.062(7) 0.025(5) 0.021(6) 0.029(6) C187 0.077(6) 0.062(6) 0.054(6) 0.018(5) 0.026(5) 0.031(5) C188 0.070(5) 0.048(5) 0.049(5) 0.021(4) 0.031(4) 0.023(4) C189 0.076(6) 0.057(6) 0.053(5) 0.019(5) 0.031(5) 0.019(5) C190 0.088(7) 0.067(7) 0.062(6) 0.023(6) 0.037(5) 0.015(5) C191 0.088(7) 0.074(8) 0.077(7) 0.025(6) 0.039(6) 0.011(6) C192 0.083(7) 0.081(8) 0.080(7) 0.026(6) 0.039(5) 0.010(6) C193 0.073(6) 0.071(7) 0.068(7) 0.024(5) 0.033(5) 0.016(6) C194 0.106(6) 0.067(6) 0.065(5) -0.009(5) 0.027(4) -0.002(4) C195 0.131(7) 0.096(7) 0.079(6) 0.015(6) 0.041(5) 0.004(5) C196 0.150(9) 0.109(8) 0.096(8) 0.027(7) 0.046(7) 0.010(6) C197 0.158(10) 0.121(9) 0.104(9) 0.033(7) 0.053(7) 0.012(7) C198 0.166(10) 0.132(10) 0.113(9) 0.030(8) 0.056(8) 0.019(7) C199 0.160(10) 0.129(9) 0.105(8) 0.027(8) 0.059(7) 0.017(7) C200 0.150(9) 0.115(9) 0.098(7) 0.019(7) 0.054(7) 0.016(7) C201 0.132(8) 0.092(7) 0.084(6) 0.014(6) 0.014(6) -0.007(5) C202 0.163(10) 0.128(9) 0.098(7) 0.045(8) -0.002(6) -0.022(6) C203 0.173(10) 0.140(10) 0.117(8) 0.052(8) -0.012(7) -0.022(7) C204 0.167(10) 0.133(10) 0.122(9) 0.046(8) -0.006(8) -0.022(7) C205 0.152(10) 0.119(9) 0.116(9) 0.033(8) 0.005(8) -0.016(7) C206 0.140(9) 0.105(8) 0.105(8) 0.021(7) 0.013(7) -0.015(7) C207 0.024(3) 0.027(3) 0.038(5) 0.021(3) 0.021(3) 0.018(3) C208 0.029(4) 0.032(4) 0.042(6) 0.026(3) 0.024(4) 0.023(4) C209 0.026(4) 0.033(4) 0.039(6) 0.028(3) 0.022(4) 0.024(4) C210 0.021(4) 0.028(4) 0.032(3) 0.019(3) 0.022(3) 0.015(3) C211 0.026(5) 0.037(4) 0.035(3) 0.014(3) 0.025(3) 0.008(3) C212 0.044(6) 0.040(5) 0.037(5) 0.005(4) 0.022(4) 0.009(4) C213 0.056(6) 0.041(5) 0.037(4) -0.001(4) 0.023(4) 0.008(3) C214 0.048(6) 0.036(4) 0.033(5) 0.002(4) 0.025(4) 0.013(3) C215 0.036(5) 0.036(4) 0.034(3) 0.007(4) 0.023(3) 0.015(3) C216 0.097(12) 0.050(6) 0.055(9) -0.017(7) 0.027(9) 0.013(6) C217 0.046(4) 0.040(5) 0.037(4) 0.007(4) 0.019(3) 0.014(3) C218 0.052(5) 0.056(6) 0.043(5) 0.012(4) 0.021(4) 0.009(4) C219 0.057(5) 0.072(7) 0.059(7) 0.006(5) 0.027(5) -0.004(6) C220 0.062(6) 0.089(8) 0.071(7) 0.005(5) 0.032(5) -0.014(6) C221 0.062(6) 0.090(8) 0.073(7) 0.005(6) 0.033(6) -0.017(6) C222 0.064(6) 0.087(7) 0.074(7) 0.006(6) 0.032(6) -0.014(6) C223 0.060(6) 0.072(6) 0.062(6) 0.007(5) 0.026(5) -0.006(5) C224 0.050(4) 0.050(6) 0.047(5) 0.009(4) 0.016(4) 0.017(4) C225 0.057(6) 0.055(7) 0.049(5) 0.013(5) 0.020(4) 0.019(5) C226 0.067(6) 0.060(7) 0.058(6) 0.017(6) 0.011(5) 0.015(5) C227 0.067(6) 0.062(7) 0.064(7) 0.015(6) 0.014(5) 0.011(6) C228 0.059(5) 0.064(7) 0.066(7) 0.015(5) 0.013(5) 0.013(6) C229 0.053(5) 0.063(7) 0.059(6) 0.010(5) 0.021(4) 0.020(5) C230 0.040(5) 0.056(5) 0.036(4) 0.003(4) 0.024(3) 0.012(3) C231 0.046(5) 0.071(6) 0.052(6) 0.011(4) 0.023(4) 0.022(4) C232 0.048(5) 0.079(7) 0.067(7) 0.012(5) 0.027(5) 0.025(6) C233 0.054(6) 0.088(7) 0.078(8) 0.018(5) 0.026(5) 0.030(6) C234 0.057(6) 0.091(8) 0.076(8) 0.015(5) 0.018(6) 0.033(6) C235 0.057(6) 0.091(7) 0.079(8) 0.016(5) 0.015(6) 0.041(6) C236 0.050(6) 0.082(6) 0.070(7) 0.008(5) 0.016(5) 0.037(5) C237 0.060(6) 0.065(5) 0.045(5) 0.001(4) 0.032(4) 0.005(4) C238 0.069(6) 0.071(6) 0.054(6) 0.007(5) 0.029(5) 0.000(5) C239 0.085(8) 0.082(7) 0.063(7) 0.012(6) 0.031(6) -0.007(5) C240 0.094(8) 0.090(8) 0.064(7) 0.011(6) 0.028(6) -0.010(6) C241 0.091(8) 0.089(7) 0.060(6) 0.008(6) 0.027(6) -0.009(5) C242 0.077(7) 0.079(7) 0.049(5) 0.003(6) 0.025(5) 0.000(5) C243 0.030(4) 0.035(5) 0.030(3) 0.016(3) 0.020(3) 0.016(3) C244 0.038(4) 0.048(5) 0.032(4) 0.008(4) 0.017(3) 0.020(3) C245 0.041(5) 0.058(6) 0.027(4) 0.000(4) 0.013(4) 0.017(4) C246 0.044(5) 0.063(6) 0.027(4) -0.001(5) 0.014(4) 0.016(4) C247 0.042(5) 0.057(6) 0.024(4) 0.002(4) 0.016(4) 0.016(4) C248 0.037(4) 0.048(5) 0.028(3) 0.007(4) 0.017(3) 0.016(3) C249 0.066(8) 0.094(11) 0.042(9) -0.026(8) 0.021(7) 0.015(8) C250 0.039(5) 0.055(4) 0.029(4) 0.008(3) 0.017(3) 0.012(3) C251 0.057(6) 0.058(5) 0.032(4) 0.002(4) 0.007(4) 0.015(4) C252 0.068(6) 0.069(6) 0.038(6) 0.013(5) 0.007(5) 0.014(5) C253 0.079(7) 0.072(7) 0.041(6) 0.013(5) 0.006(5) 0.017(5) C254 0.080(7) 0.069(7) 0.039(6) 0.007(6) 0.004(5) 0.014(5) C255 0.073(7) 0.061(7) 0.034(6) -0.002(5) 0.004(5) 0.016(5) C256 0.062(6) 0.059(6) 0.031(5) -0.002(5) 0.008(5) 0.013(5) C257 0.046(5) 0.055(4) 0.030(5) 0.011(4) 0.026(4) 0.016(3) C258 0.049(6) 0.059(5) 0.032(5) 0.008(4) 0.026(4) 0.014(4) C259 0.060(6) 0.061(6) 0.039(6) 0.009(5) 0.030(5) 0.012(4) C260 0.065(6) 0.066(6) 0.043(6) 0.014(5) 0.031(5) 0.013(5) C261 0.061(6) 0.063(6) 0.045(6) 0.020(5) 0.029(5) 0.013(5) C262 0.049(5) 0.061(6) 0.033(6) 0.017(4) 0.029(4) 0.017(4) C263 0.065(5) 0.064(5) 0.036(4) 0.006(4) 0.025(3) 0.025(4) C264 0.095(7) 0.081(6) 0.069(6) 0.019(5) 0.043(5) 0.020(5) C265 0.102(8) 0.082(6) 0.089(8) 0.021(6) 0.047(7) 0.025(5) C266 0.115(9) 0.093(7) 0.109(9) 0.028(6) 0.051(7) 0.017(6) C267 0.126(9) 0.111(8) 0.122(9) 0.018(7) 0.062(7) 0.009(7) C268 0.126(8) 0.115(8) 0.121(9) 0.017(7) 0.066(7) 0.005(7) C269 0.113(7) 0.107(8) 0.106(8) 0.009(6) 0.066(6) 0.010(7) C270 0.072(6) 0.059(6) 0.042(5) 0.004(5) 0.019(4) 0.026(4) C271 0.100(7) 0.071(7) 0.047(5) 0.018(6) 0.007(5) 0.020(5) C272 0.111(8) 0.081(8) 0.064(6) 0.026(6) -0.005(5) 0.018(6) C273 0.110(8) 0.081(8) 0.071(7) 0.025(7) -0.001(6) 0.020(6) C274 0.088(7) 0.074(8) 0.069(7) 0.014(6) 0.006(6) 0.022(6) C275 0.077(7) 0.065(7) 0.050(6) 0.009(5) 0.018(5) 0.022(5) N1 0.036(3) 0.034(4) 0.034(5) -0.001(3) 0.024(3) 0.012(3) N2 0.037(4) 0.033(4) 0.038(5) -0.001(3) 0.023(3) 0.015(3) N3 0.026(3) 0.031(3) 0.020(4) 0.007(3) 0.016(3) 0.010(3) N4 0.030(3) 0.032(4) 0.019(4) 0.008(3) 0.013(3) 0.015(3) N5 0.033(3) 0.020(3) 0.035(5) 0.007(3) 0.024(3) 0.014(3) N6 0.032(3) 0.024(3) 0.038(5) 0.005(3) 0.027(3) 0.014(3) N7 0.018(3) 0.030(3) 0.035(4) 0.020(3) 0.017(3) 0.021(3) N8 0.026(3) 0.027(3) 0.034(4) 0.021(3) 0.021(3) 0.018(3) 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' 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' Cu Cu 0.3201 1.2651 '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 O1 Cu1 C1 174.2(7) C70 Cu2 O2 174.6(6) C139 Cu3 O5 170.3(6) O6 Cu4 C207 171.2(6) S1 O1 Cu1 129.3(10) S1 O2 Cu2 132.4(11) S2 O5 Cu3 121.2(8) S2 O6 Cu4 119.3(7) O2 S1 O4 126.0(13) O2 S1 O1 116.9(10) O4 S1 O1 116.9(12) O2 S1 O3 84.7(11) O4 S1 O3 96.2(13) O1 S1 O3 93.3(11) O5 S2 O7 112.1(8) O5 S2 O6 104.1(7) O7 S2 O6 113.1(9) O5 S2 O8 106.6(8) O7 S2 O8 111.7(9) O6 S2 O8 108.7(7) N2 C1 N1 105.1(12) N2 C1 Cu1 126.6(11) N1 C1 Cu1 128.3(11) C3 C2 N2 102.9(13) C2 C3 N1 112.1(14) C9 C4 C5 122.4(15) C9 C4 N1 118.2(14) C5 C4 N1 119.4(13) C4 C5 C6 118.8(14) C4 C5 C24 120.0(15) C6 C5 C24 121.0(15) C7 C6 C5 120.8(16) C6 C7 C8 117.8(16) C6 C7 C10 121.5(16) C8 C7 C10 120.6(15) C9 C8 C7 121.3(15) C4 C9 C8 118.4(15) C4 C9 C11 123.4(15) C8 C9 C11 118.0(14) C9 C11 C12 111.3(14) C9 C11 C18 113.7(14) C12 C11 C18 113.9(14) C17 C12 C13 117.(2) C17 C12 C11 118.5(19) C13 C12 C11 124.2(19) C12 C13 C14 121.(2) C15 C14 C13 120.(2) C14 C15 C16 122.(2) C15 C16 C17 118.(2) C12 C17 C16 122.(2) C19 C18 C23 118.2(18) C19 C18 C11 124.5(17) C23 C18 C11 117.2(16) C18 C19 C20 122.1(18) C21 C20 C19 121.2(18) C20 C21 C22 116.(2) C21 C22 C23 120.(2) C18 C23 C22 119.9(19) C5 C24 C25 109.2(14) C5 C24 C31 116.2(14) C25 C24 C31 114.8(15) C30 C25 C26 123.(2) C30 C25 C24 120.7(19) C26 C25 C24 116.5(19) C25 C26 C27 119.(2) C28 C27 C26 117.(2) C29 C28 C27 124.(2) C28 C29 C30 119.(2) C25 C30 C29 118.(2) C32 C31 C36 119.6(18) C32 C31 C24 121.3(16) C36 C31 C24 117.7(17) C31 C32 C33 121.1(19) C34 C33 C32 117.(2) C33 C34 C35 125.(2) C34 C35 C36 117.(2) C31 C36 C35 120.1(19) C38 C37 C42 124.5(16) C38 C37 N2 120.8(15) C42 C37 N2 114.6(14) C37 C38 C39 117.2(17) C37 C38 C57 120.5(17) C39 C38 C57 122.1(17) C40 C39 C38 121.1(18) C41 C40 C39 121.6(19) C41 C40 C43 118.0(19) C39 C40 C43 120.2(18) C40 C41 C42 121.0(18) C37 C42 C41 114.2(16) C37 C42 C44 122.2(16) C41 C42 C44 123.5(16) C42 C44 C45 113.7(18) C42 C44 C51 112.6(17) C45 C44 C51 111.7(17) C46 C45 C50 121.(2) C46 C45 C44 124.(2) C50 C45 C44 115.(2) C45 C46 C47 123.(3) C48 C47 C46 114.(3) C47 C48 C49 132.(3) C48 C49 C50 115.(3) C45 C50 C49 115.(2) C56 C51 C52 120.(2) C56 C51 C44 115.6(18) C52 C51 C44 125.(2) C51 C52 C53 120.(2) C156 C276 C157 128.(2) C54 C53 C52 122.(3) C53 C54 C55 116.(3) C54 C55 C56 126.(3) C51 C56 C55 116.(2) C64 C57 C58 110.8(18) C64 C57 C38 114.7(16) C58 C57 C38 115.3(18) C59 C58 C63 120.(2) C59 C58 C57 126.(2) C63 C58 C57 114.(2) C58 C59 C60 119.(3) C61 C60 C59 118.(3) C60 C61 C62 128.(3) C61 C62 C63 113.(2) C62 C63 C58 121.(2) C69 C64 C65 113.(2) C69 C64 C57 122.(2) C65 C64 C57 126.(2) C64 C65 C66 125.(2) C67 C66 C65 108.(2) C66 C67 C68 137.(3) C69 C68 C67 102.(2) C64 C69 C68 131.(3) N4 C70 N3 103.2(11) N4 C70 Cu2 127.8(10) N3 C70 Cu2 129.0(10) C72 C71 N4 107.5(12) C71 C72 N3 105.6(12) C74 C73 C78 121.6(13) C74 C73 N3 119.1(12) C78 C73 N3 119.1(12) C73 C74 C75 117.9(14) C73 C74 C93 119.3(14) C75 C74 C93 122.8(13) C76 C75 C74 120.5(14) C75 C76 C77 121.0(15) C75 C76 C79 118.1(14) C77 C76 C79 120.9(14) C76 C77 C78 121.7(14) C77 C78 C73 117.0(13) C77 C78 C80 122.6(13) C73 C78 C80 120.0(13) C87 C80 C78 115.1(14) C87 C80 C81 111.9(13) C78 C80 C81 111.8(12) C86 C81 C82 119.3(17) C86 C81 C80 123.1(16) C82 C81 C80 117.0(15) C81 C82 C83 117.1(17) C84 C83 C82 121.2(19) C83 C84 C85 121.(2) C84 C85 C86 118.3(18) C81 C86 C85 123.0(18) C92 C87 C88 117.3(16) C92 C87 C80 122.3(15) C88 C87 C80 120.0(16) C89 C88 C87 122.4(17) C88 C89 C90 122.0(17) C89 C90 C91 115.6(18) C92 C91 C90 120.(2) C87 C92 C91 122.1(18) C94 C93 C100 113.2(15) C94 C93 C74 111.5(16) C100 C93 C74 111.6(15) C95 C94 C99 114.(2) C95 C94 C93 127.(2) C99 C94 C93 119.(2) C94 C95 C96 122.(2) C97 C96 C95 120.(3) C96 C97 C98 124.(3) C97 C98 C99 117.(2) C98 C99 C94 122.(2) C101 C100 C105 120.(2) C101 C100 C93 124.(2) C105 C100 C93 116.3(17) C100 C101 C102 122.(2) C101 C102 C103 118.(2) C104 C103 C102 121.(2) C103 C104 C105 120.(2) C100 C105 C104 119.(2) C107 C106 C111 122.6(13) C107 C106 N4 118.9(13) C111 C106 N4 118.4(12) C106 C107 C108 118.4(14) C106 C107 C126 121.9(14) C108 C107 C126 119.5(14) C109 C108 C107 120.8(15) C110 C109 C108 119.6(15) C110 C109 C112 120.9(15) C108 C109 C112 119.5(15) C109 C110 C111 123.8(15) C110 C111 C106 114.8(14) C110 C111 C113 123.2(14) C106 C111 C113 122.0(14) C111 C113 C120 113.7(13) C111 C113 C114 110.5(13) C120 C113 C114 113.2(13) C119 C114 C115 118.5(15) C119 C114 C113 121.3(15) C115 C114 C113 120.2(15) C116 C115 C114 118.4(17) C117 C116 C115 124.4(18) C116 C117 C118 117.8(17) C117 C118 C119 120.4(17) C114 C119 C118 120.5(16) C125 C120 C121 120.2(18) C125 C120 C113 122.0(16) C121 C120 C113 117.5(15) C120 C121 C122 118.3(17) C123 C122 C121 119.0(19) C124 C123 C122 121.(2) C123 C124 C125 121.(2) C120 C125 C124 120.6(18) C133 C126 C107 113.1(15) C133 C126 C127 115.7(15) C107 C126 C127 112.7(13) C132 C127 C128 124.(2) C132 C127 C126 119.(2) C128 C127 C126 118.(2) C127 C128 C129 112.(2) C130 C129 C128 118.(3) C129 C130 C131 131.(3) C130 C131 C132 113.(3) C127 C132 C131 121.(2) C134 C133 C138 116.9(17) C134 C133 C126 124.5(19) C138 C133 C126 118.3(16) C133 C134 C135 120.(2) C136 C135 C134 119.(2) C135 C136 C137 126.(2) C138 C137 C136 110.(2) C137 C138 C133 126.9(19) N5 C139 N6 105.0(11) N5 C139 Cu3 127.4(10) N6 C139 Cu3 127.6(10) C141 C140 N6 106.1(12) C140 C141 N5 107.9(12) C147 C142 C143 122.6(13) C147 C142 N5 117.8(12) C143 C142 N5 119.6(13) C144 C143 C142 118.9(14) C144 C143 C161 121.2(13) C142 C143 C161 119.7(13) C143 C144 C145 121.7(14) C146 C145 C144 117.1(14) C146 C145 C148 122.7(14) C144 C145 C148 120.2(13) C145 C146 C147 124.9(15) C142 C147 C146 114.7(13) C142 C147 C149 122.3(13) C146 C147 C149 122.9(14) C156 C149 C147 112.7(14) C156 C149 C150 114.0(15) C147 C149 C150 113.0(14) C151 C150 C155 117.2(19) C151 C150 C149 125.4(18) C155 C150 C149 117.0(18) C150 C151 C152 118.(2) C153 C152 C151 118.(2) C152 C153 C154 126.(3) C153 C154 C155 117.(2) C154 C155 C150 123.(2) C276 C156 C160 115.(2) C276 C156 C149 124.(2) C160 C156 C149 120.7(19) C158 C157 C276 107.(2) C157 C158 C159 119.(3) C160 C159 C158 124.(3) C156 C160 C159 119.(2) C162 C161 C168 112.9(14) C162 C161 C143 112.6(14) C168 C161 C143 110.9(12) C163 C162 C167 116.0(17) C163 C162 C161 125.7(16) C167 C162 C161 118.1(16) C164 C163 C162 121.2(19) C163 C164 C165 120.(2) C166 C165 C164 120.2(19) C165 C166 C167 118.8(19) C166 C167 C162 123.7(19) C173 C168 C169 118.4(16) C173 C168 C161 119.7(15) C169 C168 C161 121.8(15) C168 C169 C170 121.7(17) C171 C170 C169 117.6(17) C172 C171 C170 120.7(18) C173 C172 C171 119.6(19) C168 C173 C172 121.8(18) C175 C174 C179 123.6(14) C175 C174 N6 120.7(14) C179 C174 N6 115.7(12) C174 C175 C176 118.4(15) C174 C175 C194 121.8(16) C176 C175 C194 119.6(15) C177 C176 C175 119.1(14) C178 C177 C176 120.8(14) C178 C177 C180 122.2(15) C176 C177 C180 117.0(13) C177 C178 C179 121.7(15) C178 C179 C174 116.3(13) C178 C179 C181 120.8(14) C174 C179 C181 122.9(13) C188 C181 C182 115.3(14) C188 C181 C179 113.0(13) C182 C181 C179 110.5(12) C187 C182 C183 117.4(17) C187 C182 C181 118.6(16) C183 C182 C181 123.8(15) C182 C183 C184 121.9(17) C185 C184 C183 118.3(19) C186 C185 C184 122.(2) C185 C186 C187 120.(2) C182 C187 C186 120.4(18) C189 C188 C193 118.4(17) C189 C188 C181 125.8(17) C193 C188 C181 115.0(17) C188 C189 C190 123.3(19) C191 C190 C189 117.(2) C190 C191 C192 122.3(19) C193 C192 C191 118.(2) C192 C193 C188 121.(2) C201 C194 C195 113.4(19) C201 C194 C175 109.2(18) C195 C194 C175 114.2(18) C196 C195 C200 107.(2) C196 C195 C194 132.(2) C200 C195 C194 121.(2) C195 C196 C197 134.(3) C198 C197 C196 113.(3) C197 C198 C199 123.(3) C198 C199 C200 113.(3) C195 C200 C199 129.(3) C206 C201 C202 109.(2) C206 C201 C194 127.(2) C202 C201 C194 122.(2) C201 C202 C203 125.(3) C204 C203 C202 117.(3) C205 C204 C203 121.(3) C204 C205 C206 115.(3) C205 C206 C201 131.(3) N8 C207 N7 107.0(10) N8 C207 Cu4 127.3(10) N7 C207 Cu4 125.7(10) C209 C208 N8 109.1(12) N7 C209 C208 105.4(11) C215 C210 C211 123.1(13) C215 C210 N7 118.4(12) C211 C210 N7 118.4(12) C210 C211 C212 115.7(13) C210 C211 C230 121.4(13) C212 C211 C230 122.7(14) C213 C212 C211 122.4(15) C212 C213 C214 118.5(15) C212 C213 C216 120.5(15) C214 C213 C216 121.0(14) C215 C214 C213 122.4(14) C214 C215 C210 117.9(14) C214 C215 C217 120.4(13) C210 C215 C217 121.7(13) C218 C217 C224 112.0(13) C218 C217 C215 113.8(13) C224 C217 C215 112.3(13) C219 C218 C223 111.8(16) C219 C218 C217 128.7(17) C223 C218 C217 119.5(16) C218 C219 C220 124.8(19) C221 C220 C219 121.(2) C222 C221 C220 119.(2) C221 C222 C223 119.(2) C222 C223 C218 123.6(18) C229 C224 C225 118.9(16) C229 C224 C217 120.5(15) C225 C224 C217 120.6(15) C224 C225 C226 118.3(16) C227 C226 C225 117.7(18) C228 C227 C226 124.(2) C227 C228 C229 116.0(19) C224 C229 C228 124.8(18) C231 C230 C211 114.0(12) C231 C230 C237 112.6(14) C211 C230 C237 111.3(13) C232 C231 C236 116.2(17) C232 C231 C230 122.4(16) C236 C231 C230 121.0(15) C231 C232 C233 122.9(19) C234 C233 C232 119.3(19) C233 C234 C235 122.(2) C236 C235 C234 117.1(19) C235 C236 C231 122.7(18) C238 C237 C242 119.9(17) C238 C237 C230 120.6(16) C242 C237 C230 118.9(17) C237 C238 C239 123.8(19) C240 C239 C238 115.(2) C239 C240 C241 123.(2) C242 C241 C240 119.(2) C241 C242 C237 117.(2) C248 C243 C244 121.6(13) C248 C243 N8 119.2(13) C244 C243 N8 119.1(12) C245 C244 C243 117.8(13) C245 C244 C263 121.7(14) C243 C244 C263 120.4(13) C244 C245 C246 122.3(15) C245 C246 C247 118.2(14) C245 C246 C249 122.3(14) C247 C246 C249 119.4(13) C248 C247 C246 120.3(13) C243 C248 C247 119.7(14) C243 C248 C250 120.8(13) C247 C248 C250 119.5(13) C251 C250 C248 112.6(13) C251 C250 C257 115.6(13) C248 C250 C257 110.8(12) C252 C251 C256 115.2(16) C252 C251 C250 120.1(15) C256 C251 C250 124.6(16) C253 C252 C251 123.1(19) C254 C253 C252 120.(2) C253 C254 C255 123.4(19) C254 C255 C256 116.4(18) C251 C256 C255 122.1(18) C262 C257 C258 117.4(16) C262 C257 C250 124.8(15) C258 C257 C250 117.7(14) C259 C258 C257 122.2(17) C258 C259 C260 119.4(18) C259 C260 C261 120.4(18) C260 C261 C262 119.5(17) C257 C262 C261 121.1(17) C270 C263 C244 112.7(13) C270 C263 C264 110.3(15) C244 C263 C264 110.2(14) C265 C264 C269 114.(2) C265 C264 C263 129.(2) C269 C264 C263 115.(2) C264 C265 C266 128.(2) C267 C266 C265 114.(3) C266 C267 C268 129.(3) C267 C268 C269 114.(3) C264 C269 C268 117.(2) C271 C270 C275 116.7(18) C271 C270 C263 125.2(18) C275 C270 C263 118.0(16) C272 C271 C270 124.(2) C271 C272 C273 119.(2) C272 C273 C274 121.(2) C275 C274 C273 117.(2) C274 C275 C270 120.8(19) C3 N1 C1 107.8(12) C3 N1 C4 127.6(12) C1 N1 C4 124.5(12) C1 N2 C2 112.1(12) C1 N2 C37 124.9(12) C2 N2 C37 122.7(12) C70 N3 C72 112.3(11) C70 N3 C73 122.5(11) C72 N3 C73 124.6(11) C70 N4 C71 111.3(11) C70 N4 C106 124.8(11) C71 N4 C106 124.0(11) C139 N5 C141 109.9(11) C139 N5 C142 123.9(11) C141 N5 C142 126.1(11) C139 N6 C140 111.2(11) C139 N6 C174 122.8(11) C140 N6 C174 126.0(11) C209 N7 C207 110.8(11) C209 N7 C210 126.1(11) C207 N7 C210 122.9(10) C207 N8 C208 107.6(11) C207 N8 C243 129.1(11) C208 N8 C243 123.3(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 O1 1.875(12) Cu1 C1 1.887(14) Cu2 C70 1.879(13) Cu2 O2 1.890(12) Cu3 C139 1.908(13) Cu3 O5 1.937(11) Cu4 O6 1.883(10) Cu4 C207 1.931(12) O1 S1 1.372(14) O2 S1 1.274(14) O3 S1 1.86(2) O4 S1 1.357(17) O5 S2 1.444(12) O6 S2 1.479(12) O7 S2 1.454(14) O8 S2 1.488(14) C1 N2 1.347(17) C1 N1 1.376(17) C2 C3 1.338(19) C2 N2 1.399(17) C3 N1 1.352(17) C4 C9 1.347(19) C4 C5 1.39(2) C4 N1 1.407(18) C5 C6 1.41(2) C5 C24 1.50(2) C6 C7 1.37(2) C7 C8 1.42(2) C7 C10 1.51(2) C8 C9 1.40(2) C9 C11 1.50(2) C11 C12 1.52(2) C11 C18 1.52(2) C12 C17 1.31(3) C12 C13 1.34(2) C13 C14 1.44(3) C14 C15 1.28(3) C15 C16 1.34(3) C16 C17 1.43(3) C18 C19 1.31(2) C18 C23 1.34(2) C19 C20 1.41(2) C20 C21 1.35(2) C21 C22 1.37(3) C22 C23 1.43(3) C24 C25 1.55(2) C24 C31 1.57(2) C25 C30 1.35(3) C25 C26 1.40(3) C26 C27 1.44(3) C27 C28 1.36(3) C28 C29 1.36(3) C29 C30 1.43(3) C31 C32 1.35(2) C31 C36 1.38(2) C32 C33 1.43(3) C33 C34 1.33(3) C34 C35 1.37(3) C35 C36 1.44(3) C37 C38 1.35(2) C37 C42 1.43(2) C37 N2 1.429(18) C38 C39 1.40(2) C38 C57 1.51(2) C39 C40 1.37(2) C40 C41 1.34(2) C40 C43 1.51(3) C41 C42 1.46(2) C42 C44 1.48(2) C44 C45 1.53(3) C44 C51 1.51(3) C45 C46 1.38(3) C45 C50 1.41(3) C46 C47 1.43(3) C47 C48 1.28(3) C48 C49 1.34(3) C49 C50 1.55(3) C51 C56 1.370(17) C51 C52 1.384(17) C52 C53 1.392(17) C276 C156 1.30(3) C276 C157 1.58(3) C53 C54 1.354(18) C54 C55 1.355(17) C55 C56 1.392(17) C57 C64 1.44(3) C57 C58 1.49(3) C58 C59 1.32(3) C58 C63 1.47(3) C59 C60 1.46(3) C60 C61 1.30(3) C61 C62 1.402(18) C62 C63 1.41(3) C64 C69 1.372(17) C64 C65 1.397(17) C65 C66 1.417(17) C66 C67 1.374(18) C67 C68 1.397(18) C68 C69 1.396(17) C70 N4 1.337(16) C70 N3 1.347(16) C71 C72 1.317(18) C71 N4 1.380(16) C72 N3 1.376(16) C73 C74 1.369(19) C73 C78 1.408(19) C73 N3 1.452(17) C74 C75 1.41(2) C74 C93 1.55(2) C75 C76 1.35(2) C76 C77 1.35(2) C76 C79 1.52(2) C77 C78 1.388(19) C78 C80 1.517(19) C80 C87 1.47(2) C80 C81 1.54(2) C81 C86 1.36(2) C81 C82 1.39(2) C82 C83 1.44(2) C83 C84 1.35(2) C84 C85 1.37(2) C85 C86 1.39(2) C87 C92 1.35(2) C87 C88 1.38(2) C88 C89 1.36(2) C89 C90 1.39(2) C90 C91 1.42(3) C91 C92 1.40(2) C93 C94 1.51(3) C93 C100 1.52(3) C94 C95 1.30(3) C94 C99 1.41(3) C95 C96 1.42(3) C96 C97 1.24(3) C97 C98 1.31(3) C98 C99 1.39(3) C100 C101 1.35(2) C100 C105 1.38(3) C101 C102 1.37(3) C102 C103 1.41(3) C103 C104 1.34(3) C104 C105 1.41(3) C106 C107 1.374(19) C106 C111 1.41(2) C106 N4 1.415(17) C107 C108 1.38(2) C107 C126 1.52(2) C108 C109 1.36(2) C109 C110 1.35(2) C109 C112 1.54(2) C110 C111 1.38(2) C111 C113 1.50(2) C113 C120 1.51(2) C113 C114 1.53(2) C114 C119 1.36(2) C114 C115 1.40(2) C115 C116 1.38(2) C116 C117 1.34(2) C117 C118 1.36(2) C118 C119 1.42(2) C120 C125 1.36(2) C120 C121 1.39(2) C121 C122 1.45(2) C122 C123 1.37(3) C123 C124 1.34(3) C124 C125 1.39(2) C126 C133 1.48(2) C126 C127 1.55(3) C127 C132 1.33(3) C127 C128 1.40(3) C128 C129 1.57(3) C129 C130 1.27(3) C130 C131 1.28(3) C131 C132 1.51(3) C133 C134 1.38(2) C133 C138 1.46(3) C134 C135 1.42(2) C135 C136 1.36(3) C136 C137 1.45(3) C137 C138 1.38(2) C139 N5 1.332(16) C139 N6 1.353(16) C140 C141 1.325(18) C140 N6 1.369(16) C141 N5 1.386(16) C142 C147 1.39(2) C142 C143 1.387(19) C142 N5 1.444(17) C143 C144 1.356(19) C143 C161 1.56(2) C144 C145 1.40(2) C145 C146 1.340(19) C145 C148 1.48(2) C146 C147 1.411(19) C147 C149 1.50(2) C149 C156 1.50(2) C149 C150 1.53(2) C150 C151 1.35(3) C150 C155 1.38(3) C151 C152 1.47(3) C152 C153 1.27(3) C153 C154 1.30(3) C154 C155 1.38(3) C156 C160 1.38(3) C157 C158 1.38(3) C158 C159 1.40(3) C159 C160 1.38(3) C161 C162 1.48(2) C161 C168 1.54(2) C162 C163 1.38(2) C162 C167 1.42(2) C163 C164 1.37(2) C164 C165 1.42(3) C165 C166 1.35(3) C166 C167 1.36(2) C168 C173 1.36(2) C168 C169 1.37(2) C169 C170 1.39(2) C170 C171 1.39(2) C171 C172 1.37(2) C172 C173 1.36(2) C174 C175 1.33(2) C174 C179 1.43(2) C174 N6 1.457(17) C175 C176 1.43(2) C175 C194 1.52(2) C176 C177 1.40(2) C177 C178 1.35(2) C177 C180 1.55(2) C178 C179 1.399(19) C179 C181 1.52(2) C181 C188 1.47(2) C181 C182 1.50(2) C182 C187 1.37(2) C182 C183 1.38(2) C183 C184 1.40(2) C184 C185 1.38(2) C185 C186 1.30(3) C186 C187 1.44(2) C188 C189 1.36(2) C188 C193 1.43(2) C189 C190 1.41(2) C190 C191 1.38(3) C191 C192 1.44(3) C192 C193 1.39(2) C194 C201 1.44(3) C194 C195 1.49(3) C195 C196 1.366(17) C195 C200 1.416(17) C196 C197 1.390(17) C197 C198 1.380(18) C198 C199 1.431(18) C199 C200 1.432(18) C201 C206 1.373(18) C201 C202 1.398(17) C202 C203 1.427(18) C203 C204 1.405(18) C204 C205 1.345(18) C205 C206 1.366(18) C207 N8 1.343(16) C207 N7 1.353(16) C208 C209 1.362(18) C208 N8 1.368(16) C209 N7 1.343(15) C210 C215 1.388(18) C210 C211 1.399(19) C210 N7 1.436(16) C211 C212 1.43(2) C211 C230 1.50(2) C212 C213 1.37(2) C213 C214 1.39(2) C213 C216 1.51(2) C214 C215 1.370(19) C215 C217 1.54(2) C217 C218 1.49(2) C217 C224 1.52(2) C218 C219 1.32(2) C218 C223 1.42(2) C219 C220 1.37(2) C220 C221 1.33(2) C221 C222 1.32(3) C222 C223 1.38(2) C224 C229 1.33(2) C224 C225 1.39(2) C225 C226 1.46(2) C226 C227 1.37(2) C227 C228 1.34(2) C228 C229 1.41(2) C230 C231 1.49(2) C230 C237 1.55(2) C231 C232 1.38(2) C231 C236 1.40(2) C232 C233 1.38(2) C233 C234 1.33(3) C234 C235 1.43(3) C235 C236 1.37(2) C237 C238 1.36(2) C237 C242 1.42(2) C238 C239 1.39(2) C239 C240 1.36(3) C240 C241 1.41(3) C241 C242 1.39(2) C243 C248 1.358(18) C243 C244 1.40(2) C243 N8 1.415(17) C244 C245 1.38(2) C244 C263 1.53(2) C245 C246 1.374(19) C246 C247 1.41(2) C246 C249 1.54(2) C247 C248 1.378(19) C248 C250 1.56(2) C250 C251 1.48(2) C250 C257 1.56(2) C251 C252 1.38(2) C251 C256 1.39(2) C252 C253 1.35(2) C253 C254 1.31(2) C254 C255 1.36(2) C255 C256 1.42(2) C257 C262 1.35(2) C257 C258 1.40(2) C258 C259 1.36(2) C259 C260 1.36(2) C260 C261 1.37(2) C261 C262 1.40(2) C263 C270 1.51(2) C263 C264 1.55(3) C264 C265 1.29(3) C264 C269 1.40(3) C265 C266 1.38(3) C266 C267 1.24(3) C267 C268 1.28(3) C268 C269 1.53(3) C270 C271 1.35(2) C270 C275 1.43(2) C271 C272 1.33(3) C272 C273 1.36(3) C273 C274 1.41(3) C274 C275 1.37(2)