#------------------------------------------------------------------------------ #$Date: 2021-11-04 00:57:04 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270268 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129186.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_7129186 loop_ _publ_author_name 'Wang, San-Tai' 'Liu, Chen-Hui' 'Zheng, Chan' 'Li, De-Jing' 'Fang, Wei-Hui' 'Zhang, Jian' _publ_section_title ; Heterometallic Al6Zn12 nano-plate with \p-conjugated ligand: synthesis and nonlinear absorption properties ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D1CC05919J _journal_year 2021 _chemical_formula_moiety '5(C156 H114 Al6 O66 Zn12), 12(C7 H8 O)' _chemical_formula_sum 'C864 H666 Al30 O342 Zn60' _chemical_formula_weight 21251.53 _space_group_crystal_system orthorhombic _space_group_IT_number 70 _space_group_name_Hall '-F 2uv 2vw' _space_group_name_H-M_alt 'F d d d :2' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-07-08 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-07-12 deposited with the CCDC. 2021-11-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 31.5215(5) _cell_length_b 60.4942(4) _cell_length_c 117.8414(10) _cell_measurement_reflns_used 55396 _cell_measurement_temperature 100.0(7) _cell_measurement_theta_max 48.7570 _cell_measurement_theta_min 2.2850 _cell_volume 224708(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.0(7) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -18.00 10.00 0.20 3.00 -- -51.40 19.00 0.00 140 2 \w -24.00 23.00 0.20 3.00 -- -51.40 19.00 60.00 235 3 \w -29.00 18.00 0.20 3.00 -- -51.40 62.00 165.00 235 4 \w -124.00 -33.00 0.20 3.00 -- -51.40 -77.00 -94.00 455 5 \w -124.00 -99.00 0.20 3.00 -- -51.40-125.00 -90.00 125 6 \w -118.00 -93.00 0.20 3.00 -- -51.40-125.00 0.00 125 7 \w -113.00 -82.00 0.20 3.00 -- -51.40-125.00-180.00 155 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0035526000 _diffrn_orient_matrix_UB_12 -0.0157957000 _diffrn_orient_matrix_UB_13 0.0079048000 _diffrn_orient_matrix_UB_21 0.0304179000 _diffrn_orient_matrix_UB_22 0.0097846000 _diffrn_orient_matrix_UB_23 0.0061365000 _diffrn_orient_matrix_UB_31 -0.0294524000 _diffrn_orient_matrix_UB_32 0.0120323000 _diffrn_orient_matrix_UB_33 0.0053828000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.3405 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_unetI/netI 0.0425 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 67 _diffrn_reflns_limit_k_min -63 _diffrn_reflns_limit_l_max 132 _diffrn_reflns_limit_l_min -95 _diffrn_reflns_number 152318 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 48.899 _diffrn_reflns_theta_max 48.899 _diffrn_reflns_theta_min 2.132 _diffrn_source 'micro-focus metaljet' _exptl_absorpt_coefficient_mu 1.378 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.82314 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic light yellow' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.256 _exptl_crystal_description block _exptl_crystal_F_000 86208 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.940 _refine_diff_density_min -0.472 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2893 _refine_ls_number_reflns 41166 _refine_ls_number_restraints 96 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0896 _refine_ls_R_factor_gt 0.0671 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+839.7795P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1791 _refine_ls_wR_factor_ref 0.1941 _reflns_Friedel_coverage 0.000 _reflns_number_gt 29277 _reflns_number_total 41166 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cc05919j2.cif _cod_data_source_block AlOC-57 _cod_original_sg_symbol_H-M 'F d d d' _cod_database_code 7129186 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C O Al Zn' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.874 _shelx_estimated_absorpt_t_min 0.820 _diffrn_oxdiff_digest_frames ; 013ac1f3296043fb61bf2a9f5f8869b18a014709748 ; _diffrn_oxdiff_digest_hkl ; 0160f4ee228710adb929988fa76865d91d751a ; _reflns_odcompleteness_completeness 72.02 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 56.82 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, H8 of O8, H33 of O33, H34 of O34, H18 of O18, H24 of O24, H3 of O3, H51 of O51, H53a of O53, H67 of O67, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, H87 of O87, H76 of O76, H86a of O86 2. Uiso/Uaniso restraints and constraints Uanis(C165) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C163) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O86) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C213) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C213) \\sim Ueq, Uanis(C162) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Riding coordinates: O3(H3), O8(H8), O18(H18), O24(H24), O33(H33), O34(H34), O51(H51), O53(H53a), O67(H67), C92(H92a,H92b,H92c), C103(H10a,H10b,H10c), C150(H15a,H15b,H15c), O86(H86a), C164(H164), C165(H165), C172(H17g,H17h,H17i), C177(H17d,H17e,H17f), C179(H17a,H17b,H17c), C183(H18g,H18h,H18i), C184(H18d,H18e,H18f), C185(H18a, H18b,H18c), C196(H19a,H19b,H19c), C197(H19d,H19e,H19f), C198(H19g,H19h,H19i), C200(H20a,H20b,H20c), C201(H20l,H20m), C204(H20d,H20e,H20f), C205(H20g,H20h, H20i), C207(H20j,H20k), O87(H87) 3.b Secondary CH2 refined with riding coordinates: C137(H13a,H13b) 3.c Aromatic/amide H refined with riding coordinates: C12(H12), C21(H21), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34a), C35(H35), C36(H36), C38(H38), C41(H41), C43(H43), C44(H44), C45(H45), C49(H49), C50(H50), C52(H52), C53(H53), C55(H55), C59(H59), C60(H60), C63(H63), C65(H65), C66(H66), C71(H71), C73(H73), C74(H74), C75(H75), C80(H80), C82(H82), C83(H83), C84(H84), C86(H86), C88(H88), C89(H89), C91(H91), C94(H94), C96(H96), C99(H99), C105(H105), C106(H106), C107(H107), C108(H108), C112(H112), C114(H114), C115(H115), C118(H118), C121(H121), C122(H122), C124(H124), C126(H126), C130(H130), C133(H133), C134(H134), C136(H136), C143(H143), C145(H145), C146(H146), C147(H147), C148(H148), C149(H149), C151(H151), C152(H152), C156(H156), C157(H157), C158(H158), C159(H159), C160(H160), C161(H161), C163(H163), C166(H166), C167(H167), C168(H168), C170(H170), C171(H171), C173(H173), C175(H175), C176(H176), C178(H178), C180(H180), C181(H181), C182(H182), C186(H186), C187(H187), C188(H188), C190(H190), C191(H191), C192(H192), C193(H193), C194(H194), C195(H195), C199(H199), C202(H202), C203(H203), C206(H206), C208(H208), C209(H209), C210(H210), C211(H211), C213(H213), C214(H214), C215(H215), C216(H216) 3.d Fitted hexagon refined as free rotating group: C162(C163,C164,C165,C166,C167), C208(C209,C210,C211,C212,C213) 3.e Idealised tetrahedral OH refined as rotating group: O76(H76) ; _shelx_res_file ; TITL lch5-70-4_a.res in Fddd lch5-70-4.res created by SHELXL-2018/3 at 23:21:59 on 05-Jul-2021 REM Old TITL lch5-70-4_a.res in Fddd REM SHELXT solution in Fddd REM R1 0.263, Rweak 0.012, Alpha 0.039, Orientation as input REM Formula found by SHELXT: C450 O177 Al15 Zn30 CELL 1.3405 31.5215 60.4942 117.8414 90 90 90 ZERR 8 0.0005 0.0004 0.001 0 0 0 LATT 4 SYMM 0.75-X,0.75-Y,+Z SYMM 0.75-X,+Y,0.75-Z SYMM +X,0.75-Y,0.75-Z SFAC C H Al O Zn DISP Al 0.1763 0.1843 1430.7261 DISP C 0.0147 0.007 57.608 DISP H -0 0 0.6481 DISP O 0.0412 0.025 193.4765 DISP Zn -2.8157 0.545 3798.2336 UNIT 6912 5328 240 2736 480 EQIV $1 0.25-X,1.25-Y,+Z EQIV $2 0.25-X,+Y,0.25-Z EQIV $3 1.25-X,1.25-Y,+Z EQIV $4 +X,1.25-Y,0.25-Z EQIV $5 0.75-X,+Y,0.75-Z ISOR 0.01 0.02 C165 C164 C166 C163 ISOR 0.01 0.02 O86 C176 C159 C204 C213 C208 C212 C211 C210 C209 C207 C213 C162 L.S. 5 0 0 PLAN 107 SIZE 0.15 0.1 0.12 HTAB O24 O76_$4 HTAB O33 O86 HTAB O53 O87_$5 FREE Zn7 Zn8 FREE Al5 Al5_$1 FREE Al3 Al3_$1 FREE Al3 Al3_$2 FREE Al8 Al8_$3 FREE Zn12 Zn11 FREE Zn15 Zn14 FREE Zn1 Zn3 FREE Zn6 Zn5 list 4 ABIN MORE -1 BOND $H fmap 2 53 acta OMIT 2 6 12 OMIT 1 3 3 OMIT 4 8 14 OMIT 4 0 8 OMIT 4 0 28 OMIT 3 13 3 OMIT 6 2 14 OMIT 3 11 5 OMIT 3 9 9 OMIT 6 12 4 OMIT 4 6 2 OMIT 2 4 12 OMIT 5 5 3 OMIT 7 3 13 OMIT 4 16 12 OMIT 2 4 10 OMIT 4 20 20 OMIT 3 9 3 OMIT 2 12 4 OMIT 1 7 31 OMIT 6 8 8 OMIT 9 3 27 OMIT 2 4 4 OMIT 2 2 4 OMIT 5 19 1 OMIT 3 1 9 OMIT 5 1 9 OMIT 2 14 32 OMIT 7 1 13 OMIT 5 1 7 OMIT 4 2 6 OMIT 6 0 14 OMIT 4 2 16 OMIT 3 7 7 OMIT 5 15 9 OMIT 3 7 23 OMIT 2 2 18 OMIT 1 5 11 OMIT 3 5 27 OMIT 2 16 10 OMIT 2 20 62 OMIT 3 7 17 OMIT 8 0 44 OMIT 7 7 23 OMIT 6 6 28 OMIT 2 10 56 OMIT 5 5 29 OMIT 1 25 33 OMIT 8 8 10 OMIT 4 4 16 OMIT 3 11 13 OMIT 4 16 42 OMIT 5 5 15 OMIT 3 7 15 OMIT 2 8 10 OMIT 0 6 2 OMIT 8 0 0 OMIT 2 8 14 OMIT 4 8 4 OMIT 5 21 27 OMIT 15 9 15 OMIT 9 5 3 OMIT 9 21 11 OMIT 6 10 8 OMIT 1 7 27 OMIT 3 1 19 OMIT 1 13 11 OMIT 8 12 10 OMIT 6 4 16 OMIT 9 17 5 OMIT 4 12 4 OMIT 3 7 1 OMIT 0 16 48 OMIT 9 1 3 OMIT 3 1 3 OMIT 1 11 25 OMIT 0 6 30 OMIT 3 5 3 OMIT 2 2 2 OMIT 6 0 22 OMIT 4 0 12 OMIT 5 21 31 OMIT 3 7 13 OMIT 3 1 49 OMIT 5 1 5 OMIT 3 13 17 OMIT 6 6 18 OMIT 1 21 35 OMIT 2 2 10 OMIT 4 10 26 OMIT 2 0 2 OMIT 4 6 28 OMIT 4 28 16 OMIT 5 1 1 OMIT 6 26 2 OMIT 0 10 50 OMIT 5 13 39 OMIT 5 1 3 REM REM REM WGHT 0.118400 839.779480 FVAR 0.00787 ZN13 5 0.217642 0.661882 0.139685 11.00000 0.07008 0.01919 = 0.02152 -0.00186 -0.00091 -0.00080 ZN10 5 0.231761 0.616209 0.286670 11.00000 0.08116 0.02700 = 0.02180 -0.00019 0.00172 0.00968 ZN8 5 0.222639 0.642935 0.225536 11.00000 0.09011 0.02433 = 0.02224 0.00099 0.00277 -0.00022 ZN14 5 0.304342 0.574050 0.124497 11.00000 0.07647 0.02243 = 0.02904 -0.00381 -0.00210 0.00395 ZN15 5 0.228240 0.542242 0.125904 11.00000 0.07932 0.02057 = 0.03042 -0.00173 0.00628 0.00233 ZN11 5 0.030140 0.602935 0.310341 11.00000 0.07913 0.03120 = 0.02178 0.00186 -0.00019 0.01030 ZN9 5 0.059308 0.579951 0.249061 11.00000 0.08898 0.02151 = 0.02169 -0.00045 -0.00095 0.00301 ZN4 5 0.574690 0.568400 0.352172 11.00000 0.08571 0.03629 = 0.03180 0.00350 -0.00323 -0.00961 ZN7 5 0.290848 0.661842 0.241571 11.00000 0.09020 0.04042 = 0.02882 -0.00451 0.00476 -0.00252 ZN12 5 -0.042729 0.590755 0.293892 11.00000 0.08427 0.04167 = 0.02737 0.00417 -0.00250 0.00421 ZN2 5 0.535251 0.664153 0.324343 11.00000 0.08428 0.04261 = 0.03018 0.00487 0.00205 -0.00638 ZN5 5 0.489331 0.556459 0.337031 11.00000 0.09327 0.04505 = 0.03446 0.00741 -0.00958 -0.01709 ZN3 5 0.449206 0.661828 0.341203 11.00000 0.08331 0.04604 = 0.03657 0.00842 0.00595 -0.00033 ZN1 5 0.493680 0.707267 0.337427 11.00000 0.08650 0.04730 = 0.04432 -0.00030 -0.00374 -0.00083 ZN6 5 0.563567 0.522603 0.337240 11.00000 0.09873 0.04285 = 0.05197 -0.00558 0.01378 -0.01951 AL3 3 0.170886 0.625000 0.125000 10.50000 0.06836 0.01641 = 0.01738 -0.00069 0.00000 0.00000 AL1 3 0.125000 0.537100 0.125000 10.50000 0.07751 0.01714 = 0.02316 0.00000 0.00259 0.00000 AL5 3 0.167239 0.634430 0.268069 11.00000 0.08016 0.02027 = 0.01808 -0.00049 0.00053 0.00667 AL4 3 0.125000 0.625000 0.223022 10.50000 0.09086 0.02006 = 0.02005 0.00000 0.00000 0.00034 AL10 3 0.125000 0.625000 0.313102 10.50000 0.08157 0.02291 = 0.02107 0.00000 0.00000 0.01034 AL2 3 0.329791 0.625000 0.125000 10.50000 0.07490 0.02310 = 0.02784 -0.00274 0.00000 0.00000 AL6 3 0.314841 0.665064 0.267617 11.00000 0.08346 0.03572 = 0.02922 -0.00527 0.00800 -0.00088 AL8 3 0.634418 0.601560 0.338489 11.00000 0.08055 0.03162 = 0.02579 -0.00053 -0.00035 -0.00882 AL7 3 0.584923 0.729093 0.337335 11.00000 0.08848 0.03311 = 0.03797 0.00398 -0.00337 -0.00532 AL9 3 0.457424 0.607672 0.338377 11.00000 0.08307 0.04407 = 0.02709 0.00701 -0.00946 -0.01305 O1 4 0.183033 0.632355 0.139811 11.00000 0.06673 0.02020 = 0.01734 0.00061 0.00039 -0.00024 O2 4 0.208620 0.598711 0.127416 11.00000 0.07094 0.01896 = 0.02042 -0.00114 -0.00019 0.00468 O3 4 0.125000 0.643992 0.125000 10.50000 0.07003 0.01348 = 0.02169 0.00000 0.00203 0.00000 AFIX 3 H3 2 0.125000 0.658212 0.125000 10.50000 -1.20000 AFIX 0 O4 4 0.074039 0.572707 0.149879 11.00000 0.07741 0.02191 = 0.02044 -0.00065 0.00387 0.00687 O5 4 0.173155 0.539385 0.134335 11.00000 0.07806 0.02431 = 0.01842 -0.00119 0.00157 0.00301 O6 4 0.146621 0.514869 0.115641 11.00000 0.08175 0.02101 = 0.02339 -0.00152 0.00221 0.00162 O7 4 0.220442 0.667958 0.295195 11.00000 0.07785 0.03082 = 0.02218 -0.00545 -0.00212 0.00832 O8 4 0.125000 0.625000 0.277848 10.50000 0.08394 0.02399 = 0.01426 0.00000 0.00000 0.00518 AFIX 3 H8 2 0.125000 0.625000 0.285138 10.50000 -1.20000 AFIX 0 O9 4 0.199168 0.645578 0.281467 11.00000 0.07446 0.02255 = 0.02006 0.00127 0.00038 0.00666 O10 4 0.199226 0.609893 0.271580 11.00000 0.08531 0.02143 = 0.01889 -0.00107 -0.00083 0.00731 O11 4 0.111576 0.569808 0.241072 11.00000 0.08238 0.02240 = 0.02303 -0.00094 0.00469 0.00024 O12 4 0.093838 0.598691 0.312062 11.00000 0.07729 0.02434 = 0.02375 0.00234 -0.00030 0.01047 O13 4 0.250077 0.628166 0.240880 11.00000 0.08657 0.02953 = 0.02230 -0.00018 0.00714 0.00061 O14 4 0.260729 0.648820 0.150655 11.00000 0.07086 0.02514 = 0.02525 -0.00227 -0.00757 0.00046 O15 4 0.098251 0.559288 0.133860 11.00000 0.08696 0.01896 = 0.01498 -0.00085 -0.00398 0.00326 O16 4 0.244673 0.572421 0.136165 11.00000 0.07806 0.02744 = 0.02183 -0.00152 0.00046 0.01029 O17 4 0.205038 0.637535 0.254578 11.00000 0.08400 0.02082 = 0.02096 0.00158 0.00250 0.00401 O18 4 0.125000 0.625000 0.258311 10.50000 0.07734 0.02377 = 0.01616 0.00000 0.00000 0.00284 AFIX 3 H18 2 0.125000 0.625000 0.251001 10.50000 -1.20000 AFIX 0 O19 4 0.207479 0.590088 0.294680 11.00000 0.08883 0.02788 = 0.02164 0.00189 0.00466 0.01487 O20 4 0.157699 0.663699 0.264477 11.00000 0.09080 0.01916 = 0.01703 -0.00032 -0.00008 0.00577 O21 4 0.158690 0.612817 0.324469 11.00000 0.08111 0.03169 = 0.02279 0.00004 -0.00581 0.00858 O22 4 0.214797 0.698332 0.255496 11.00000 0.08624 0.02579 = 0.03028 0.00107 -0.00440 0.00101 O23 4 0.182392 0.617114 0.224119 11.00000 0.09176 0.01765 = 0.02620 -0.00363 -0.00065 0.00199 O24 4 0.256357 0.562816 0.114756 11.00000 0.07478 0.02006 = 0.02564 -0.00422 0.00470 0.00643 AFIX 3 H24 2 0.263897 0.556376 0.108076 11.00000 -1.20000 AFIX 0 O25 4 0.287504 0.637891 0.134395 11.00000 0.07436 0.02291 = 0.02344 -0.00139 -0.00368 0.00108 O26 4 0.325697 0.599668 0.133992 11.00000 0.08326 0.02479 = 0.02319 -0.00314 -0.00108 0.00471 O27 4 0.297598 0.680428 0.280765 11.00000 0.08102 0.03851 = 0.02874 -0.00786 0.00305 -0.00170 O28 4 0.194528 0.662472 0.213784 11.00000 0.08657 0.03228 = 0.03297 0.00923 0.00209 -0.01015 O29 4 0.286570 0.605102 0.279551 11.00000 0.07487 0.03508 = 0.02843 -0.00183 0.00626 0.00726 O30 4 0.132931 0.645673 0.211415 11.00000 0.09018 0.02467 = 0.02382 0.00195 -0.00122 0.00051 O31 4 -0.001426 0.580647 0.319339 11.00000 0.07988 0.04472 = 0.02281 0.00363 0.00112 0.00842 O32 4 0.621060 0.593256 0.353087 11.00000 0.07636 0.03608 = 0.02831 0.00163 -0.00280 -0.01033 O33 4 0.233040 0.669054 0.236021 11.00000 0.09447 0.02272 = 0.02571 0.00137 0.00933 0.00118 AFIX 3 H33 2 0.230340 0.682474 0.232601 11.00000 -1.20000 AFIX 0 O34 4 -0.011889 0.617828 0.299551 11.00000 0.08558 0.03082 = 0.02250 0.00125 0.00180 0.01628 AFIX 3 H34 2 -0.028539 0.628428 0.302731 11.00000 -1.20000 AFIX 0 O35 4 0.372786 0.612723 0.115940 11.00000 0.07881 0.02671 = 0.03663 -0.00348 0.00406 -0.00340 O36 4 0.111983 0.603724 0.234264 11.00000 0.09332 0.02031 = 0.02093 0.00168 0.00158 0.00568 O37 4 0.351445 0.577804 0.113110 11.00000 0.08362 0.02975 = 0.03384 -0.00622 0.00612 0.00056 O38 4 0.226788 0.622282 0.321356 11.00000 0.08374 0.03721 = 0.03170 0.00363 -0.00292 0.00767 O39 4 0.262782 0.674141 0.260919 11.00000 0.08512 0.03089 = 0.02551 -0.00110 0.00245 -0.00389 O40 4 0.161817 0.614134 0.301622 11.00000 0.08320 0.02205 = 0.01888 0.00084 -0.00045 0.01040 O41 4 0.323274 0.648231 0.254444 11.00000 0.08756 0.03819 = 0.02813 -0.00718 0.00854 -0.00188 O42 4 0.288200 0.639736 0.274039 11.00000 0.08319 0.02803 = 0.03153 -0.00325 0.00334 0.00592 O43 4 0.327483 0.547768 0.132503 11.00000 0.07740 0.02490 = 0.04218 0.00225 0.00110 0.00783 O44 4 0.651747 0.596318 0.323799 11.00000 0.07960 0.03781 = 0.02585 0.00011 -0.00890 -0.00883 O45 4 0.273233 0.524352 0.133163 11.00000 0.07735 0.02915 = 0.06013 0.00945 0.00959 0.01274 O46 4 0.274510 0.636930 0.216646 11.00000 0.09527 0.03807 = 0.02692 -0.00080 0.00777 -0.00510 O47 4 0.591877 0.577213 0.335589 11.00000 0.08959 0.03435 = 0.02811 0.00115 -0.00315 -0.01484 O48 4 0.216499 0.519364 0.113853 11.00000 0.07820 0.03386 = 0.04950 -0.01635 0.01567 -0.00488 O49 4 0.366379 0.656686 0.273920 11.00000 0.08872 0.05208 = 0.03357 -0.00855 0.00701 -0.00164 O50 4 0.690904 0.587859 0.341284 11.00000 0.07777 0.03909 = 0.02624 -0.00339 -0.00460 -0.00561 O51 4 0.589642 0.621145 0.338419 11.00000 0.06371 0.04202 = 0.03120 0.00127 0.00106 -0.01182 AFIX 3 H51 2 0.562922 0.618265 0.338359 11.00000 -1.20000 AFIX 0 O52 4 0.505314 0.596207 0.346744 11.00000 0.07799 0.04142 = 0.03029 0.00335 -0.00766 -0.00554 O53 4 0.534821 0.543760 0.347304 11.00000 0.09529 0.03921 = 0.03288 0.00767 -0.00238 -0.01834 AFIX 3 H53A 2 0.524841 0.537421 0.353794 11.00000 -1.20000 AFIX 0 O54 4 0.342796 0.689525 0.261268 11.00000 0.08650 0.04101 = 0.03813 -0.00673 0.00802 -0.00681 O55 4 0.546355 0.555809 0.326357 11.00000 0.09261 0.05102 = 0.03522 -0.00263 -0.00170 -0.02896 O56 4 0.616926 0.710698 0.347061 11.00000 0.09778 0.03698 = 0.02985 0.00158 -0.00019 -0.00704 O57 4 0.746308 0.574482 0.350488 11.00000 0.07001 0.05929 = 0.03555 0.00403 0.00060 0.00197 O58 4 0.642687 0.700115 0.363413 11.00000 0.08366 0.03573 = 0.03598 -0.00377 -0.00085 -0.00179 O59 4 0.535233 0.584323 0.362371 11.00000 0.07726 0.04133 = 0.03670 0.01005 -0.00988 -0.00237 O60 4 0.467681 0.583566 0.328680 11.00000 0.08831 0.04701 = 0.02838 0.00749 -0.01019 -0.01634 O61 4 0.322586 0.653272 0.227600 11.00000 0.08557 0.05363 = 0.03378 -0.00484 0.00928 -0.01166 O62 4 0.537348 0.723344 0.346599 11.00000 0.08636 0.03823 = 0.04372 -0.00059 -0.00132 -0.00122 O63 4 0.548145 0.688114 0.312729 11.00000 0.08700 0.04093 = 0.04090 0.00316 -0.00066 -0.00538 O64 4 0.456295 0.631947 0.348487 11.00000 0.07975 0.04531 = 0.02577 0.00283 -0.00379 -0.00423 O65 4 -0.054840 0.572885 0.307550 11.00000 0.09268 0.05693 = 0.03282 0.00865 -0.00464 -0.00475 O66 4 0.418849 0.591942 0.347373 11.00000 0.08469 0.04748 = 0.03846 0.01215 -0.00713 -0.01535 O67 4 0.480915 0.679061 0.329288 11.00000 0.08145 0.04712 = 0.03374 0.00875 -0.00395 -0.00129 AFIX 3 H67 2 0.465815 0.680601 0.322748 11.00000 -1.20000 AFIX 0 O68 4 0.411253 0.616557 0.329462 11.00000 0.09080 0.06316 = 0.03046 0.00071 -0.00862 -0.00953 O69 4 0.514372 0.640850 0.313637 11.00000 0.09225 0.03924 = 0.03490 0.00887 0.00207 -0.00790 O70 4 0.566513 0.704534 0.328598 11.00000 0.09287 0.04201 = 0.03231 0.00643 -0.00574 -0.00204 O71 4 0.494944 0.625240 0.329513 11.00000 0.08688 0.04651 = 0.02854 0.00142 -0.00308 -0.00922 O72 4 0.440086 0.715164 0.345043 11.00000 0.08556 0.04848 = 0.05410 0.00556 0.00269 -0.00170 O73 4 0.320579 0.691195 0.243152 11.00000 0.11693 0.05314 = 0.03129 -0.00260 0.00133 -0.02900 O74 4 0.444711 0.557745 0.349164 11.00000 0.08960 0.05127 = 0.04338 0.01317 -0.00344 -0.01661 O75 4 0.411598 0.682555 0.349593 11.00000 0.09155 0.05913 = 0.04917 0.00992 0.01073 0.00501 O76 4 0.278301 0.706626 0.155078 11.00000 0.09731 0.04149 = 0.04401 -0.00012 -0.01320 -0.01085 AFIX 147 H76 2 0.286692 0.718757 0.152933 11.00000 -1.50000 AFIX 0 O77 4 0.633493 0.730096 0.328003 11.00000 0.09514 0.04867 = 0.03971 0.00916 -0.00883 -0.01700 O78 4 0.351527 0.647723 0.291868 11.00000 0.10256 0.06855 = 0.03467 0.00014 0.00852 0.01901 O79 4 0.600908 0.753760 0.345771 11.00000 0.10316 0.03710 = 0.05610 0.00216 -0.00690 -0.00735 O80 4 0.404015 0.652762 0.330001 11.00000 0.09815 0.06364 = 0.03972 0.01086 -0.00572 0.00340 O81 4 0.490595 0.730939 0.325299 11.00000 0.08739 0.05616 = 0.05411 0.00915 -0.01160 -0.00075 O82 4 0.553280 0.747816 0.327869 11.00000 0.09743 0.04086 = 0.05123 0.00804 -0.01480 -0.00368 O83 4 0.464550 0.530626 0.328659 11.00000 0.11318 0.06301 = 0.03587 0.00599 -0.00726 -0.04136 O84 4 0.517769 0.506456 0.329209 11.00000 0.08974 0.07441 = 0.08828 -0.03209 0.02481 -0.03625 O85 4 0.672104 0.751816 0.347986 11.00000 0.09252 0.04874 = 0.09045 -0.01170 -0.01623 -0.01069 C1 1 0.210430 0.593789 0.168138 11.00000 0.06930 0.02622 = 0.02393 0.00467 -0.00316 0.00123 C2 1 0.215210 0.594440 0.264529 11.00000 0.07195 0.02395 = 0.02007 -0.00509 0.00013 0.00603 C3 1 0.209262 0.598116 0.147644 11.00000 0.06611 0.02160 = 0.02244 -0.00111 -0.00165 0.00308 C4 1 0.221358 0.589286 0.136571 11.00000 0.06057 0.02089 = 0.02569 0.00169 -0.00345 0.00508 C5 1 0.213478 0.549988 0.221027 11.00000 0.07909 0.02920 = 0.02001 -0.00361 -0.00560 0.00607 C6 1 0.188617 0.618971 0.148922 11.00000 0.05851 0.02407 = 0.01826 -0.00098 -0.00050 0.00001 C7 1 0.231877 0.600486 0.253809 11.00000 0.07242 0.02200 = 0.02573 0.00078 -0.00267 0.00060 C8 1 0.172023 0.682574 0.282173 11.00000 0.07870 0.02529 = 0.02056 0.00038 -0.00117 0.00461 C9 1 0.197811 0.611378 0.326301 11.00000 0.09475 0.03234 = 0.02475 -0.00130 -0.01288 0.00095 C10 1 0.099799 0.561119 0.144808 11.00000 0.07335 0.01786 = 0.02472 0.00423 0.00224 -0.00771 C11 1 0.229423 0.623049 0.249513 11.00000 0.07555 0.02822 = 0.02250 -0.00395 -0.00056 -0.00094 C12 1 0.178529 0.626386 0.159577 11.00000 0.06766 0.02089 = 0.02242 0.00121 -0.00063 -0.00047 AFIX 43 H12 2 0.164647 0.639874 0.160323 11.00000 -1.20000 AFIX 0 C13 1 0.133275 0.549095 0.151175 11.00000 0.07157 0.01881 = 0.02314 -0.00021 -0.00641 0.00387 C14 1 0.240214 0.566350 0.216398 11.00000 0.08133 0.02741 = 0.02187 -0.00147 -0.01309 0.00916 C15 1 0.153606 0.576041 0.306723 11.00000 0.07962 0.02580 = 0.01739 -0.00124 0.00073 0.00905 C16 1 0.198533 0.664527 0.286649 11.00000 0.07580 0.02621 = 0.02128 -0.00082 0.00708 0.00610 C17 1 0.169247 0.539120 0.145930 11.00000 0.07185 0.02304 = 0.01849 0.00201 -0.00005 0.00079 C18 1 0.188349 0.614421 0.169321 11.00000 0.06338 0.02675 = 0.02510 -0.00061 -0.00771 -0.00102 C19 1 0.175560 0.593887 0.300617 11.00000 0.07904 0.02803 = 0.01651 0.00142 -0.00677 0.00862 C20 1 0.159613 0.660354 0.209127 11.00000 0.07805 0.02611 = 0.03252 -0.00206 0.00041 -0.00215 C21 1 0.218519 0.572862 0.268184 11.00000 0.07053 0.02814 = 0.02153 0.00205 0.00300 0.00633 AFIX 43 H21 2 0.206358 0.568803 0.275065 11.00000 -1.20000 AFIX 0 C22 1 0.257376 0.563147 0.250928 11.00000 0.06355 0.02786 = 0.02490 -0.00517 -0.00657 0.00370 C23 1 0.114096 0.578691 0.312357 11.00000 0.08069 0.02441 = 0.01721 -0.00172 -0.00991 0.01313 C24 1 0.116067 0.540284 0.318316 11.00000 0.08128 0.02914 = 0.02539 0.00266 -0.01094 0.00176 C25 1 0.151537 0.681376 0.271313 11.00000 0.07539 0.01946 = 0.02062 -0.00252 0.00472 0.00366 C26 1 0.148096 0.720466 0.284533 11.00000 0.07670 0.02423 = 0.02468 0.00180 0.00273 -0.00022 C27 1 0.167414 0.578776 0.228532 11.00000 0.07905 0.02661 = 0.02112 -0.00089 -0.00020 0.00203 C28 1 0.129266 0.548195 0.162822 11.00000 0.07782 0.02266 = 0.02019 -0.00018 -0.00071 0.00745 AFIX 43 H28 2 0.105763 0.554651 0.166253 11.00000 -1.20000 AFIX 0 C29 1 0.199807 0.529329 0.152398 11.00000 0.07336 0.02139 = 0.03095 -0.00064 0.00397 0.00599 AFIX 43 H29 2 0.223150 0.522835 0.148908 11.00000 -1.20000 AFIX 0 C30 1 0.196353 0.528955 0.164323 11.00000 0.08095 0.02543 = 0.02868 0.00225 -0.00441 0.01261 C31 1 0.147914 0.740776 0.290378 11.00000 0.09374 0.02888 = 0.02432 -0.00307 0.00122 0.00578 AFIX 43 H31 2 0.160737 0.741709 0.297469 11.00000 -1.20000 AFIX 0 C32 1 0.177985 0.556617 0.227256 11.00000 0.08756 0.02160 = 0.02267 -0.00195 -0.01080 0.00216 AFIX 43 H32 2 0.160985 0.545917 0.230638 11.00000 -1.20000 AFIX 0 C33 1 0.182068 0.511199 0.110989 11.00000 0.08338 0.02583 = 0.02770 0.00060 0.01015 0.00526 C34 1 0.095821 0.561404 0.317980 11.00000 0.07632 0.02529 = 0.02288 0.00343 -0.00060 0.00708 AFIX 43 H34A 2 0.069939 0.563397 0.321628 11.00000 -1.20000 AFIX 0 C35 1 0.252596 0.584740 0.247277 11.00000 0.07295 0.02623 = 0.01883 -0.00416 -0.00155 0.00441 AFIX 43 H35 2 0.263564 0.588814 0.240255 11.00000 -1.20000 AFIX 0 C36 1 0.221653 0.581962 0.178107 11.00000 0.08198 0.03653 = 0.02424 0.00184 -0.00763 0.00863 AFIX 43 H36 2 0.235413 0.568422 0.177457 11.00000 -1.20000 AFIX 0 C37 1 0.325926 0.600244 0.145647 11.00000 0.06726 0.02713 = 0.02854 -0.00038 0.00145 -0.00190 C38 1 0.108347 0.738443 0.269377 11.00000 0.08214 0.02800 = 0.02752 0.00058 0.00191 0.00929 AFIX 43 H38 2 0.094539 0.737882 0.262409 11.00000 -1.20000 AFIX 0 C39 1 0.239935 0.556901 0.261696 11.00000 0.07253 0.02478 = 0.02022 -0.00055 -0.00433 0.00213 C40 1 0.308205 0.618819 0.151384 11.00000 0.06651 0.02807 = 0.02612 0.00017 -0.00028 -0.00270 C41 1 0.219353 0.586099 0.157272 11.00000 0.06656 0.02150 = 0.02533 0.00032 -0.00007 0.00756 AFIX 43 H41 2 0.232529 0.572438 0.156448 11.00000 -1.20000 AFIX 0 C42 1 0.155555 0.537409 0.312800 11.00000 0.08279 0.02544 = 0.02715 0.00062 -0.00817 0.00818 C43 1 0.173492 0.555267 0.307014 11.00000 0.07439 0.03023 = 0.02292 0.00265 -0.00072 0.00956 AFIX 43 H43 2 0.199200 0.553357 0.303268 11.00000 -1.20000 AFIX 0 C44 1 0.129566 0.758824 0.285903 11.00000 0.08795 0.03033 = 0.03582 -0.01004 0.00877 0.00957 AFIX 43 H44 2 0.130168 0.772062 0.289912 11.00000 -1.20000 AFIX 0 C45 1 0.279805 0.547069 0.244525 11.00000 0.07303 0.03460 = 0.02736 -0.00586 -0.00322 0.00953 AFIX 43 H45 2 0.291144 0.550920 0.237512 11.00000 -1.20000 AFIX 0 C46 1 0.159885 0.537746 0.169611 11.00000 0.08175 0.02180 = 0.03043 0.00156 0.00191 0.00202 C47 1 0.367638 0.583148 0.254312 11.00000 0.07173 0.04105 = 0.03676 -0.01410 0.00341 -0.00182 C48 1 0.127669 0.719291 0.273704 11.00000 0.07017 0.02025 = 0.03271 0.00022 0.00455 0.00701 C49 1 0.309394 0.619279 0.163068 11.00000 0.06278 0.02690 = 0.03244 -0.00638 -0.00231 0.00151 AFIX 43 H49 2 0.297487 0.631297 0.166820 11.00000 -1.20000 AFIX 0 C50 1 0.245643 0.534780 0.265459 11.00000 0.08061 0.02951 = 0.02467 0.00127 -0.00919 -0.00133 AFIX 43 H50 2 0.234218 0.530351 0.272371 11.00000 -1.20000 AFIX 0 C51 1 0.575428 0.569828 0.326209 11.00000 0.08660 0.03292 = 0.03574 -0.00571 -0.00464 -0.00927 C52 1 0.342534 0.583358 0.151636 11.00000 0.08264 0.03317 = 0.03292 -0.00141 0.00131 0.01179 AFIX 43 H52 2 0.353160 0.571085 0.147827 11.00000 -1.20000 AFIX 0 C53 1 0.276739 0.559877 0.210152 11.00000 0.07898 0.03913 = 0.02682 0.00440 -0.00582 0.00818 AFIX 43 H53 2 0.294835 0.570477 0.207113 11.00000 -1.20000 AFIX 0 C54 1 0.284232 0.636293 0.145259 11.00000 0.06997 0.02150 = 0.02855 -0.00577 -0.00100 -0.00451 C55 1 0.267612 0.520066 0.259058 11.00000 0.08632 0.02419 = 0.03011 -0.00149 -0.00978 0.00759 AFIX 43 H55 2 0.271302 0.505702 0.261692 11.00000 -1.20000 AFIX 0 C56 1 0.710124 0.582947 0.350536 11.00000 0.07703 0.03121 = 0.03554 -0.00048 -0.00734 -0.00104 C57 1 0.244090 0.693381 0.261719 11.00000 0.07995 0.02483 = 0.03459 -0.00366 0.01533 0.00127 C58 1 0.194009 0.595167 0.223443 11.00000 0.07672 0.02676 = 0.01912 -0.00189 -0.00393 0.00461 C59 1 0.224351 0.527332 0.219345 11.00000 0.09214 0.02974 = 0.02428 0.00350 -0.01504 0.00312 AFIX 43 H59 2 0.207104 0.516335 0.222366 11.00000 -1.20000 AFIX 0 C60 1 0.169559 0.701789 0.288406 11.00000 0.08190 0.02631 = 0.02580 -0.00614 0.00132 0.00364 AFIX 43 H60 2 0.182711 0.702323 0.295465 11.00000 -1.20000 AFIX 0 C61 1 0.282172 0.701563 0.280396 11.00000 0.07743 0.02671 = 0.04478 -0.00677 0.01234 -0.00507 C62 1 0.327644 0.602528 0.169462 11.00000 0.07283 0.03838 = 0.03244 -0.00308 -0.00324 -0.00373 C63 1 0.109577 0.758038 0.275317 11.00000 0.09009 0.02776 = 0.03781 0.00674 0.00158 0.00576 AFIX 43 H63 2 0.097172 0.770689 0.272301 11.00000 -1.20000 AFIX 0 C64 1 0.258110 0.708511 0.270980 11.00000 0.08033 0.03213 = 0.03347 -0.00590 -0.00120 -0.00219 C65 1 0.229042 0.589080 0.217812 11.00000 0.08946 0.03140 = 0.01984 0.00121 -0.00583 -0.00168 AFIX 43 H65 2 0.246535 0.599924 0.214745 11.00000 -1.20000 AFIX 0 C66 1 0.191320 0.610460 0.189671 11.00000 0.10474 0.03743 = 0.01986 -0.00160 0.00139 0.00210 AFIX 43 H66 2 0.185488 0.615898 0.196886 11.00000 -1.20000 AFIX 0 C67 1 0.376399 0.593544 0.111489 11.00000 0.07836 0.03633 = 0.03642 0.00122 0.00061 0.00213 C68 1 0.329503 0.612919 0.263750 11.00000 0.06914 0.03664 = 0.03410 -0.00571 0.00139 0.00167 C69 1 0.344059 0.584017 0.163682 11.00000 0.07755 0.04148 = 0.03023 0.00369 -0.01247 -0.00120 C70 1 0.689192 0.587245 0.361691 11.00000 0.07125 0.03667 = 0.02798 -0.00081 -0.00295 -0.01092 C71 1 0.343968 0.591483 0.263542 11.00000 0.07263 0.04250 = 0.03306 -0.00933 -0.00076 0.00030 AFIX 43 H71 2 0.338007 0.582231 0.269640 11.00000 -1.20000 AFIX 0 C72 1 0.128880 0.584264 0.235047 11.00000 0.09335 0.02573 = 0.01663 -0.00717 -0.00570 0.00182 C73 1 0.284961 0.526176 0.248472 11.00000 0.07818 0.02753 = 0.03298 -0.00912 -0.00556 0.01148 AFIX 43 H73 2 0.299938 0.515872 0.244199 11.00000 -1.20000 AFIX 0 C74 1 0.128948 0.699271 0.267472 11.00000 0.08036 0.02832 = 0.02263 -0.00019 0.00000 0.00147 AFIX 43 H74 2 0.114215 0.698237 0.260655 11.00000 -1.20000 AFIX 0 C75 1 0.157349 0.499347 0.318887 11.00000 0.09804 0.02719 = 0.04647 0.00791 -0.00948 0.01170 AFIX 43 H75 2 0.170717 0.485645 0.319040 11.00000 -1.20000 AFIX 0 C76 1 0.647089 0.593212 0.362552 11.00000 0.07597 0.03437 = 0.03121 0.00003 -0.00533 -0.00974 C77 1 0.591565 0.578021 0.315215 11.00000 0.08274 0.04132 = 0.02071 -0.00589 -0.00493 -0.00759 C78 1 0.508635 0.596485 0.357731 11.00000 0.06663 0.04327 = 0.03377 0.01025 -0.00943 -0.01386 C79 1 0.338484 0.626936 0.254513 11.00000 0.08204 0.03642 = 0.02805 -0.00794 0.00629 -0.00017 C80 1 0.229121 0.520423 0.171412 11.00000 0.08369 0.04200 = 0.03886 -0.00040 -0.00263 0.01834 AFIX 43 H80 2 0.253642 0.514705 0.168149 11.00000 -1.20000 AFIX 0 C81 1 0.481854 0.610918 0.364610 11.00000 0.07732 0.04524 = 0.03252 0.00229 -0.00341 -0.00270 C82 1 0.098673 0.522103 0.324231 11.00000 0.08200 0.03900 = 0.04120 0.00844 -0.00856 -0.00106 AFIX 43 H82 2 0.073072 0.523797 0.328056 11.00000 -1.20000 AFIX 0 C83 1 0.259367 0.521650 0.213421 11.00000 0.10233 0.03088 = 0.03112 0.00019 -0.00844 0.01986 AFIX 43 H83 2 0.266344 0.506814 0.212528 11.00000 -1.20000 AFIX 0 C84 1 0.179178 0.622260 0.180415 11.00000 0.09223 0.03492 = 0.02502 -0.00261 0.00664 0.00695 AFIX 43 H84 2 0.164771 0.635552 0.181349 11.00000 -1.20000 AFIX 0 C85 1 0.652540 0.594358 0.382965 11.00000 0.08001 0.03068 = 0.03333 -0.00366 -0.00494 -0.00617 C86 1 0.628630 0.597120 0.372973 11.00000 0.09403 0.03151 = 0.02664 -0.00317 -0.00410 -0.00332 AFIX 43 H86 2 0.600436 0.601573 0.373399 11.00000 -1.20000 AFIX 0 C87 1 0.310367 0.529924 0.135500 11.00000 0.07132 0.03224 = 0.04620 0.00640 0.00950 0.01107 C88 1 0.284955 0.537810 0.208666 11.00000 0.08169 0.04402 = 0.03605 -0.00519 -0.00671 0.02311 AFIX 43 H88 2 0.308299 0.533579 0.204356 11.00000 -1.20000 AFIX 0 C89 1 0.175529 0.516489 0.313272 11.00000 0.09083 0.03158 = 0.03503 0.00571 -0.00644 0.01273 AFIX 43 H89 2 0.201509 0.514453 0.309681 11.00000 -1.20000 AFIX 0 C90 1 0.245487 0.536846 0.363671 11.00000 0.10199 0.03446 = 0.04566 -0.00034 0.00558 0.00415 C91 1 0.212683 0.590044 0.188501 11.00000 0.09506 0.04430 = 0.02098 0.00569 -0.00353 0.01018 AFIX 43 H91 2 0.220596 0.582143 0.194932 11.00000 -1.20000 AFIX 0 C92 1 0.147472 0.676792 0.200105 11.00000 0.11544 0.04031 = 0.04040 0.01842 -0.00670 -0.00870 AFIX 3 H92A 2 0.146962 0.691282 0.203435 11.00000 -1.50000 H92B 2 0.167702 0.676522 0.194005 11.00000 -1.50000 H92C 2 0.119842 0.673272 0.197195 11.00000 -1.50000 AFIX 0 C93 1 0.627904 0.591663 0.314348 11.00000 0.07749 0.03551 = 0.02797 0.00218 -0.00340 -0.00957 C94 1 0.635253 0.597847 0.393879 11.00000 0.08866 0.04316 = 0.02702 0.00023 -0.00456 0.00053 AFIX 43 H94 2 0.607267 0.602574 0.394475 11.00000 -1.20000 AFIX 0 C95 1 0.300865 0.619535 0.273038 11.00000 0.08649 0.03738 = 0.01999 -0.00360 -0.00259 0.00449 C96 1 0.156185 0.537222 0.181611 11.00000 0.10666 0.03785 = 0.02292 -0.00163 -0.00047 0.01802 AFIX 43 H96 2 0.131837 0.542689 0.185073 11.00000 -1.20000 AFIX 0 C97 1 0.393133 0.634324 0.326560 11.00000 0.07152 0.06064 = 0.03379 0.00783 0.00020 0.01576 C98 1 0.636200 0.759026 0.350519 11.00000 0.10520 0.04399 = 0.06359 -0.00519 -0.00469 -0.02618 C99 1 0.382188 0.560814 0.253841 11.00000 0.08650 0.04786 = 0.04715 -0.01683 0.00006 0.00732 AFIX 43 H99 2 0.376900 0.551466 0.259945 11.00000 -1.20000 AFIX 0 C100 1 0.613768 0.709470 0.357990 11.00000 0.08287 0.02460 = 0.03568 0.00090 -0.00149 -0.00687 C101 1 0.457806 0.628580 0.359922 11.00000 0.07395 0.04789 = 0.03212 0.01213 -0.00196 -0.00498 C102 1 0.695052 0.588195 0.382237 11.00000 0.08304 0.04694 = 0.02300 0.00511 -0.00871 -0.00803 C103 1 0.180778 0.496061 0.100864 11.00000 0.10226 0.03515 = 0.04394 -0.01659 0.01166 0.00285 AFIX 3 H10A 2 0.169728 0.481961 0.103164 11.00000 -1.50000 H10B 2 0.162758 0.502291 0.095124 11.00000 -1.50000 H10C 2 0.208868 0.494171 0.097854 11.00000 -1.50000 AFIX 0 C104 1 0.498006 0.624641 0.318625 11.00000 0.06800 0.04741 = 0.03379 0.00660 -0.00527 -0.00006 C105 1 0.361058 0.619398 0.245605 11.00000 0.09220 0.04778 = 0.03683 -0.00461 0.00439 0.00112 AFIX 43 H105 2 0.367209 0.628930 0.239635 11.00000 -1.20000 AFIX 0 C106 1 0.436673 0.642640 0.367045 11.00000 0.07256 0.05712 = 0.03318 0.00203 -0.00002 -0.00219 AFIX 43 H106 2 0.421688 0.654532 0.364054 11.00000 -1.20000 AFIX 0 C107 1 0.641801 0.598791 0.303993 11.00000 0.08234 0.04033 = 0.03621 0.00550 -0.00271 -0.01281 AFIX 43 H107 2 0.664706 0.608439 0.303531 11.00000 -1.20000 AFIX 0 C108 1 0.205830 0.545302 0.362387 11.00000 0.11631 0.04303 = 0.03975 0.00449 -0.00127 -0.00030 AFIX 43 H108 2 0.191876 0.550522 0.368804 11.00000 -1.20000 AFIX 0 C109 1 0.311540 0.642815 0.218997 11.00000 0.09463 0.04045 = 0.02734 0.00167 0.00965 0.00316 C110 1 0.483554 0.605369 0.312060 11.00000 0.06472 0.04874 = 0.03337 0.00426 -0.00616 -0.00947 C111 1 -0.034653 0.571104 0.316947 11.00000 0.08644 0.04506 = 0.03731 0.00766 -0.00245 0.00614 C112 1 0.481649 0.607369 0.376041 11.00000 0.07344 0.05319 = 0.04106 0.00597 -0.00326 0.00002 AFIX 43 H112 2 0.497126 0.595554 0.378933 11.00000 -1.20000 AFIX 0 C113 1 0.437433 0.639183 0.379135 11.00000 0.06847 0.07038 = 0.03286 0.00748 0.00205 0.00153 C114 1 0.347493 0.586288 0.187373 11.00000 0.09531 0.06296 = 0.03395 0.00881 -0.01123 0.00658 AFIX 43 H114 2 0.348284 0.586863 0.195256 11.00000 -1.20000 AFIX 0 C115 1 0.224916 0.520555 0.182884 11.00000 0.10713 0.05581 = 0.02933 0.00693 -0.01589 0.02846 AFIX 43 H115 2 0.246803 0.515117 0.187380 11.00000 -1.20000 AFIX 0 C116 1 0.417751 0.572641 0.351416 11.00000 0.09134 0.05623 = 0.03505 0.00151 -0.00674 -0.01487 C117 1 0.585857 0.577684 0.294693 11.00000 0.08253 0.05646 = 0.03159 -0.00462 -0.00311 -0.00896 C118 1 0.657888 0.594570 0.403524 11.00000 0.08645 0.04620 = 0.02843 -0.00580 0.00208 0.00011 AFIX 43 H118 2 0.645068 0.596494 0.410563 11.00000 -1.20000 AFIX 0 C119 1 0.539095 0.724382 0.358206 11.00000 0.08653 0.03772 = 0.04524 -0.01058 0.00674 -0.01087 C120 1 0.251092 0.745117 0.279337 11.00000 0.09156 0.04078 = 0.05305 -0.01446 -0.00780 -0.00012 C121 1 0.329893 0.603061 0.181510 11.00000 0.08994 0.04439 = 0.02954 -0.00092 -0.00572 0.00046 AFIX 43 H121 2 0.319044 0.615179 0.185404 11.00000 -1.20000 AFIX 0 C122 1 0.118547 0.502252 0.324442 11.00000 0.10298 0.03002 = 0.04772 0.01451 -0.00485 0.00197 AFIX 43 H122 2 0.106294 0.490470 0.328309 11.00000 -1.20000 AFIX 0 C123 1 0.598144 0.717327 0.311172 11.00000 0.07865 0.04692 = 0.04353 0.01443 -0.00562 -0.01134 C124 1 0.243011 0.730082 0.270609 11.00000 0.08907 0.03659 = 0.04073 -0.00738 -0.00196 0.00112 AFIX 43 H124 2 0.227106 0.734624 0.264384 11.00000 -1.20000 AFIX 0 C125 1 0.413264 0.703433 0.349966 11.00000 0.09177 0.05194 = 0.04951 0.00353 -0.00097 0.01225 C126 1 0.718637 0.585193 0.392268 11.00000 0.07193 0.06903 = 0.04200 0.00109 -0.00005 -0.00738 AFIX 43 H126 2 0.746989 0.581040 0.391793 11.00000 -1.20000 AFIX 0 C127 1 0.342642 0.697828 0.251229 11.00000 0.10247 0.04739 = 0.04950 0.00205 0.01967 -0.01766 C128 1 0.577205 0.718300 0.364014 11.00000 0.07121 0.03729 = 0.03883 -0.00108 -0.00428 -0.00505 C129 1 0.568697 0.702608 0.317600 11.00000 0.08671 0.03926 = 0.03510 0.00751 -0.00313 0.00356 C130 1 0.361782 0.566523 0.170161 11.00000 0.12171 0.04232 = 0.04299 0.00114 -0.00841 0.01574 AFIX 43 H130 2 0.371565 0.553912 0.166484 11.00000 -1.20000 AFIX 0 C131 1 0.456057 0.570127 0.298438 11.00000 0.10106 0.07175 = 0.03561 -0.00249 -0.01498 -0.01821 C132 1 0.375718 0.597102 0.245138 11.00000 0.08858 0.05248 = 0.03424 -0.00882 0.01132 0.00696 C133 1 0.713432 0.584809 0.371450 11.00000 0.07936 0.04906 = 0.03761 0.00030 -0.00609 -0.00590 AFIX 43 H133 2 0.741901 0.580929 0.370878 11.00000 -1.20000 AFIX 0 C134 1 0.571251 0.571475 0.305553 11.00000 0.08319 0.05338 = 0.04141 -0.00305 0.00125 -0.01753 AFIX 43 H134 2 0.547140 0.562690 0.306144 11.00000 -1.20000 AFIX 0 C135 1 0.468701 0.585574 0.317119 11.00000 0.08439 0.05053 = 0.02843 0.00518 -0.00828 -0.01346 C136 1 0.364705 0.567893 0.181680 11.00000 0.11425 0.05236 = 0.04279 0.01103 -0.01881 0.00509 AFIX 43 H136 2 0.378021 0.556718 0.185765 11.00000 -1.20000 AFIX 0 C137 1 0.265398 0.535535 0.375028 11.00000 0.08751 0.04443 = 0.06254 0.00358 0.00292 0.00144 AFIX 23 H13A 2 0.292691 0.528253 0.374333 11.00000 -1.20000 H13B 2 0.270427 0.550404 0.377800 11.00000 -1.20000 AFIX 0 C138 1 0.621304 0.591483 0.293927 11.00000 0.09091 0.05393 = 0.02979 0.00065 -0.00948 -0.01431 C139 1 0.517177 0.746326 0.323485 11.00000 0.09206 0.04602 = 0.05421 0.00905 -0.01347 0.00032 C140 1 0.482273 0.512138 0.326324 11.00000 0.12596 0.06086 = 0.04745 -0.01490 0.03041 -0.04306 C141 1 0.471155 0.589643 0.293342 11.00000 0.08066 0.05142 = 0.03752 0.00611 -0.01345 -0.01181 C142 1 0.459161 0.620750 0.383560 11.00000 0.08357 0.06960 = 0.03872 0.00848 0.00058 0.00174 C143 1 0.290333 0.715678 0.289241 11.00000 0.08203 0.04795 = 0.03806 -0.00680 -0.00306 -0.00803 AFIX 43 H143 2 0.306410 0.710994 0.295406 11.00000 -1.20000 AFIX 0 C144 1 0.376837 0.649516 0.283599 11.00000 0.09080 0.05870 = 0.04256 -0.00575 -0.00531 0.02053 C145 1 0.187960 0.528791 0.188063 11.00000 0.11177 0.05406 = 0.02724 0.00140 -0.00220 0.02443 AFIX 43 H145 2 0.185295 0.528459 0.195921 11.00000 -1.20000 AFIX 0 C146 1 0.403076 0.553065 0.244906 11.00000 0.10655 0.04702 = 0.05424 -0.01854 0.00967 0.00931 AFIX 43 H146 2 0.411236 0.538300 0.244644 11.00000 -1.20000 AFIX 0 C147 1 0.700237 0.588337 0.402876 11.00000 0.09240 0.06988 = 0.02682 0.00385 -0.00774 -0.02208 AFIX 43 H147 2 0.716083 0.586292 0.409450 11.00000 -1.20000 AFIX 0 C148 1 0.454888 0.568652 0.310485 11.00000 0.11178 0.05588 = 0.03926 0.00960 -0.01173 -0.02745 AFIX 43 H148 2 0.444486 0.555879 0.313884 11.00000 -1.20000 AFIX 0 C149 1 0.485278 0.607058 0.300410 11.00000 0.08533 0.05295 = 0.03502 0.00554 -0.01003 -0.01371 AFIX 43 H149 2 0.495929 0.619892 0.297129 11.00000 -1.20000 AFIX 0 C150 1 0.211408 0.594607 0.335019 11.00000 0.10013 0.07277 = 0.07282 0.04485 -0.03117 -0.00865 AFIX 3 H15A 2 0.198718 0.597737 0.342259 11.00000 -1.50000 H15B 2 0.202778 0.580197 0.332519 11.00000 -1.50000 H15C 2 0.241738 0.595047 0.335729 11.00000 -1.50000 AFIX 0 C151 1 0.595823 0.716334 0.299408 11.00000 0.08768 0.05468 = 0.04460 0.01251 -0.00824 -0.01148 AFIX 43 H151 2 0.573747 0.708547 0.296027 11.00000 -1.20000 AFIX 0 C152 1 0.185148 0.546569 0.352104 11.00000 0.14781 0.04360 = 0.05737 0.01757 -0.02260 -0.00607 AFIX 43 H152 2 0.157945 0.552432 0.351581 11.00000 -1.20000 AFIX 0 O86 4 0.248374 0.706895 0.224812 11.00000 0.15530 0.09436 = 0.19449 0.08068 0.01583 0.00881 AFIX 3 H86A 2 0.268794 0.715195 0.225462 11.00000 -1.50000 AFIX 0 C153 1 0.630476 0.729334 0.316484 11.00000 0.09294 0.05367 = 0.04127 0.01259 -0.00724 -0.01914 C154 1 0.543124 0.726306 0.382087 11.00000 0.08763 0.06826 = 0.04645 -0.01076 -0.00196 0.01005 C155 1 0.273835 0.737664 0.288868 11.00000 0.09202 0.04211 = 0.05750 -0.01687 0.00428 -0.00635 C156 1 0.577953 0.719270 0.375696 11.00000 0.08380 0.04774 = 0.04489 -0.00360 -0.00638 -0.00221 AFIX 43 H156 2 0.602581 0.715082 0.379472 11.00000 -1.20000 AFIX 0 C157 1 0.504574 0.731267 0.364167 11.00000 0.08745 0.05930 = 0.05208 -0.00784 -0.00878 0.00652 AFIX 43 H157 2 0.479967 0.735301 0.360337 11.00000 -1.20000 AFIX 0 C158 1 0.565914 0.569882 0.284561 11.00000 0.10186 0.08619 = 0.03205 -0.01370 -0.00722 -0.01515 AFIX 43 H158 2 0.542685 0.560439 0.284975 11.00000 -1.20000 AFIX 0 C159 1 0.206223 0.538808 0.342534 11.00000 0.13386 0.05587 = 0.04667 0.00895 -0.01577 -0.01815 AFIX 43 H159 2 0.192465 0.538642 0.335553 11.00000 -1.20000 AFIX 0 C160 1 0.458325 0.574007 0.274712 11.00000 0.10608 0.07924 = 0.03670 0.00308 -0.01717 -0.01827 AFIX 43 H160 2 0.458936 0.575116 0.266843 11.00000 -1.20000 AFIX 0 C161 1 0.471898 0.591248 0.281239 11.00000 0.10571 0.06286 = 0.03544 0.00248 -0.01441 -0.01158 AFIX 43 H161 2 0.481682 0.604108 0.277797 11.00000 -1.20000 AFIX 66 C162 1 0.187814 0.730279 0.221958 11.00000 0.09269 0.05040 = 0.09176 0.00554 0.01364 -0.01805 C163 1 0.157943 0.741915 0.215665 11.00000 0.11797 0.08048 = 0.13691 0.01462 0.00220 -0.03487 AFIX 43 H163 2 0.158826 0.741524 0.207779 11.00000 -1.20000 AFIX 65 C164 1 0.126752 0.754135 0.221157 11.00000 0.10688 0.07839 = 0.19532 0.02288 -0.02509 -0.02473 AFIX 3 H164 2 0.106096 0.762519 0.216919 11.00000 -1.20000 AFIX 65 C165 1 0.125432 0.754719 0.232944 11.00000 0.10778 0.07682 = 0.20648 -0.05326 0.02599 -0.01619 AFIX 3 H165 2 0.108092 0.762307 0.236279 11.00000 -1.20000 AFIX 65 C166 1 0.155303 0.743083 0.239238 11.00000 0.13696 0.10807 = 0.12808 -0.02980 0.03023 -0.04945 AFIX 43 H166 2 0.154419 0.743474 0.247123 11.00000 -1.20000 AFIX 65 C167 1 0.186494 0.730863 0.233745 11.00000 0.13612 0.04970 = 0.08697 -0.01259 0.02662 -0.01748 AFIX 43 H167 2 0.206480 0.723078 0.237956 11.00000 -1.20000 AFIX 0 C168 1 0.417527 0.653913 0.386664 11.00000 0.08294 0.07942 = 0.04109 -0.00152 0.00157 -0.00003 AFIX 43 H168 2 0.403573 0.666359 0.383920 11.00000 -1.20000 AFIX 0 C169 1 0.625944 0.726785 0.292534 11.00000 0.10512 0.08937 = 0.04404 0.02305 -0.01093 -0.02577 C170 1 0.236853 0.767442 0.279031 11.00000 0.11986 0.03980 = 0.07817 -0.01693 -0.01972 0.00992 AFIX 43 H170 2 0.221695 0.772429 0.272763 11.00000 -1.20000 AFIX 0 C171 1 0.399464 0.588660 0.235897 11.00000 0.11928 0.06517 = 0.04983 -0.00645 0.01798 0.00934 AFIX 43 H171 2 0.406030 0.597802 0.229801 11.00000 -1.20000 AFIX 0 C172 1 0.336336 0.513981 0.142153 11.00000 0.09497 0.05477 = 0.10659 0.03504 -0.01123 0.00790 AFIX 3 H17G 2 0.360216 0.509601 0.137623 11.00000 -1.50000 H17H 2 0.346186 0.520871 0.149003 11.00000 -1.50000 H17I 2 0.319716 0.501181 0.144023 11.00000 -1.50000 AFIX 0 C173 1 0.412745 0.567217 0.235890 11.00000 0.11075 0.07109 = 0.05992 -0.02928 0.01739 0.02708 AFIX 43 H173 2 0.428481 0.561919 0.229793 11.00000 -1.20000 AFIX 0 C174 1 0.505897 0.732346 0.376360 11.00000 0.09372 0.07477 = 0.05289 -0.01357 0.00686 -0.00527 C175 1 0.636338 0.597874 0.282994 11.00000 0.11846 0.07547 = 0.02439 0.00123 -0.00693 -0.02515 AFIX 43 H175 2 0.659864 0.607072 0.282374 11.00000 -1.20000 AFIX 0 C176 1 0.245540 0.531701 0.343320 11.00000 0.14976 0.06393 = 0.04270 -0.00796 0.02470 -0.01042 AFIX 43 H176 2 0.259926 0.527796 0.336727 11.00000 -1.20000 AFIX 0 C177 1 0.358852 0.632493 0.318344 11.00000 0.11182 0.11231 = 0.04725 -0.01117 -0.02178 0.03429 AFIX 3 H17D 2 0.369592 0.626003 0.311484 11.00000 -1.50000 H17E 2 0.336832 0.623293 0.321414 11.00000 -1.50000 H17F 2 0.347552 0.646883 0.316704 11.00000 -1.50000 AFIX 0 C178 1 0.266410 0.529828 0.353740 11.00000 0.14695 0.03804 = 0.07802 -0.00583 0.02897 0.01132 AFIX 43 H178 2 0.293703 0.524035 0.354112 11.00000 -1.20000 AFIX 0 C179 1 0.345475 0.636832 0.210606 11.00000 0.09415 0.09789 = 0.05135 -0.01951 0.01004 -0.00663 AFIX 3 H17A 2 0.347005 0.621072 0.209746 11.00000 -1.50000 H17B 2 0.339145 0.643492 0.203416 11.00000 -1.50000 H17C 2 0.372205 0.642292 0.213326 11.00000 -1.50000 AFIX 0 C180 1 0.440069 0.631568 0.402323 11.00000 0.10527 0.11585 = 0.04110 0.02389 0.00690 0.03063 AFIX 43 H180 2 0.441447 0.629256 0.410116 11.00000 -1.20000 AFIX 0 C181 1 0.458833 0.617094 0.395306 11.00000 0.09392 0.09371 = 0.03727 0.01729 0.01259 0.02895 AFIX 43 H181 2 0.471735 0.604524 0.398262 11.00000 -1.20000 AFIX 0 C182 1 0.418899 0.649704 0.398235 11.00000 0.09040 0.11429 = 0.04125 -0.00151 0.01195 0.01393 AFIX 43 H182 2 0.405368 0.659248 0.403252 11.00000 -1.20000 AFIX 0 C183 1 0.412429 0.590289 0.103697 11.00000 0.09711 0.05149 = 0.07373 -0.01786 0.03064 -0.00933 AFIX 3 H18G 2 0.410489 0.600609 0.097527 11.00000 -1.50000 H18H 2 0.438249 0.592819 0.107817 11.00000 -1.50000 H18I 2 0.412309 0.575499 0.100767 11.00000 -1.50000 AFIX 0 C184 1 0.381324 0.567503 0.358946 11.00000 0.12590 0.06318 = 0.05914 0.00969 0.02418 -0.01981 AFIX 3 H18D 2 0.382104 0.577403 0.365316 11.00000 -1.50000 H18E 2 0.355354 0.569623 0.354826 11.00000 -1.50000 H18F 2 0.382854 0.552523 0.361596 11.00000 -1.50000 AFIX 0 C185 1 -0.055340 0.556309 0.325669 11.00000 0.11766 0.08545 = 0.04556 0.02607 -0.00097 -0.01484 AFIX 3 H18A 2 -0.036010 0.544729 0.327779 11.00000 -1.50000 H18B 2 -0.062200 0.564999 0.332229 11.00000 -1.50000 H18C 2 -0.080780 0.549919 0.322619 11.00000 -1.50000 AFIX 0 C186 1 0.581442 0.576488 0.274191 11.00000 0.10943 0.09992 = 0.03558 -0.00464 -0.00851 -0.01881 AFIX 43 H186 2 0.568516 0.571525 0.267570 11.00000 -1.20000 AFIX 0 C187 1 0.543137 0.726899 0.394152 11.00000 0.09472 0.10665 = 0.04323 -0.01356 0.00291 -0.00188 AFIX 43 H187 2 0.567325 0.722465 0.398056 11.00000 -1.20000 AFIX 0 C188 1 0.441693 0.552702 0.291385 11.00000 0.13557 0.06951 = 0.05308 -0.00577 -0.02020 -0.03768 AFIX 43 H188 2 0.430975 0.539849 0.294629 11.00000 -1.20000 AFIX 0 C189 1 0.659432 0.737368 0.297775 11.00000 0.11616 0.11961 = 0.04669 0.02442 0.00142 -0.05522 C190 1 0.623200 0.725686 0.280468 11.00000 0.13361 0.10839 = 0.05215 0.02992 -0.00608 -0.03592 AFIX 43 H190 2 0.599918 0.719136 0.276976 11.00000 -1.20000 AFIX 0 C191 1 0.443488 0.554662 0.279870 11.00000 0.14948 0.07188 = 0.04191 -0.00803 -0.01887 -0.03658 AFIX 43 H191 2 0.434681 0.542915 0.275357 11.00000 -1.20000 AFIX 0 C192 1 0.660820 0.739248 0.309989 11.00000 0.11830 0.09664 = 0.05098 0.02341 -0.00989 -0.05150 AFIX 43 H192 2 0.682476 0.747243 0.313436 11.00000 -1.20000 AFIX 0 C193 1 0.244905 0.781516 0.287652 11.00000 0.16925 0.04327 = 0.09429 -0.02616 -0.04407 0.01236 AFIX 43 H193 2 0.235384 0.796055 0.287343 11.00000 -1.20000 AFIX 0 C194 1 0.281974 0.753086 0.297921 11.00000 0.15600 0.05515 = 0.06443 -0.02438 -0.01383 0.00182 AFIX 43 H194 2 0.296980 0.748582 0.304310 11.00000 -1.20000 AFIX 0 C195 1 0.616492 0.590601 0.273516 11.00000 0.10306 0.10296 = 0.03590 0.00658 0.00518 -0.01994 AFIX 43 H195 2 0.626329 0.595065 0.266438 11.00000 -1.20000 AFIX 0 C196 1 0.420623 0.642283 0.285012 11.00000 0.11013 0.16574 = 0.04410 0.02121 0.01021 0.03507 AFIX 3 H19A 2 0.426343 0.630513 0.279772 11.00000 -1.50000 H19B 2 0.439343 0.654443 0.283502 11.00000 -1.50000 H19C 2 0.425063 0.637113 0.292632 11.00000 -1.50000 AFIX 0 C197 1 0.504925 0.763495 0.314896 11.00000 0.12569 0.06965 = 0.08686 0.03036 -0.02079 0.00535 AFIX 3 H19D 2 0.484405 0.757525 0.309696 11.00000 -1.50000 H19E 2 0.529785 0.767935 0.310756 11.00000 -1.50000 H19F 2 0.493065 0.776034 0.318726 11.00000 -1.50000 AFIX 0 C198 1 0.631034 0.775951 0.359794 11.00000 0.16957 0.06105 = 0.09976 -0.03446 -0.02310 -0.01908 AFIX 3 H19G 2 0.638854 0.790281 0.356984 11.00000 -1.50000 H19H 2 0.648964 0.772101 0.366074 11.00000 -1.50000 H19I 2 0.601994 0.776221 0.362244 11.00000 -1.50000 AFIX 0 C199 1 0.470677 0.739705 0.382630 11.00000 0.08284 0.11440 = 0.06206 -0.02019 0.00526 0.00943 AFIX 43 H199 2 0.446125 0.744313 0.378948 11.00000 -1.20000 AFIX 0 C200 1 0.370385 0.717634 0.249571 11.00000 0.18549 0.09875 = 0.05156 0.01607 -0.00294 -0.07121 AFIX 3 H20A 2 0.362645 0.729324 0.254691 11.00000 -1.50000 H20B 2 0.399055 0.713134 0.251061 11.00000 -1.50000 H20C 2 0.368135 0.722794 0.241901 11.00000 -1.50000 AFIX 0 C201 1 0.221067 0.715491 0.216378 11.00000 0.11776 0.15982 = 0.06227 -0.02201 0.02099 -0.05418 AFIX 3 H20L 2 0.236947 0.724401 0.211008 11.00000 -1.20000 H20M 2 0.207247 0.703461 0.212398 11.00000 -1.20000 AFIX 0 C202 1 0.267926 0.773898 0.297129 11.00000 0.17309 0.04652 = 0.10051 -0.04919 -0.02979 0.01031 AFIX 43 H202 2 0.273542 0.783670 0.303034 11.00000 -1.20000 AFIX 0 C203 1 0.509554 0.733611 0.399969 11.00000 0.08153 0.19086 = 0.05139 -0.01576 0.00029 0.02695 AFIX 43 H203 2 0.510466 0.734039 0.407854 11.00000 -1.20000 AFIX 0 C204 1 0.456193 0.496905 0.319031 11.00000 0.15797 0.11863 = 0.09002 -0.05550 0.00306 -0.05518 AFIX 3 H20D 2 0.430503 0.493515 0.323051 11.00000 -1.50000 H20E 2 0.449373 0.503915 0.311951 11.00000 -1.50000 H20F 2 0.471573 0.483475 0.317601 11.00000 -1.50000 AFIX 0 C205 1 0.380685 0.714304 0.356968 11.00000 0.13780 0.07276 = 0.11621 -0.01170 0.05726 0.01942 AFIX 3 H20G 2 0.393305 0.722914 0.362918 11.00000 -1.50000 H20H 2 0.364195 0.723774 0.352138 11.00000 -1.50000 H20I 2 0.362675 0.703184 0.360218 11.00000 -1.50000 AFIX 0 C206 1 0.473023 0.739998 0.394279 11.00000 0.10749 0.17001 = 0.06323 -0.03605 0.02415 -0.00468 AFIX 43 H206 2 0.449562 0.744588 0.398445 11.00000 -1.20000 AFIX 0 C207 1 0.309094 0.696584 0.161079 11.00000 0.14192 0.08689 = 0.08818 -0.00347 0.01745 -0.00403 AFIX 3 H20J 2 0.316864 0.682764 0.157459 11.00000 -1.20000 H20K 2 0.333744 0.706154 0.161479 11.00000 -1.20000 AFIX 66 C208 1 0.303032 0.698126 0.193467 11.00000 0.17759 0.16459 = 0.05732 -0.00348 -0.00099 -0.02796 AFIX 43 H208 2 0.316581 0.705777 0.199274 11.00000 -1.20000 AFIX 65 C209 1 0.274722 0.681238 0.196041 11.00000 0.13898 0.11839 = 0.07813 0.02315 0.00096 -0.01525 AFIX 43 H209 2 0.269329 0.677589 0.203570 11.00000 -1.20000 AFIX 65 C210 1 0.254472 0.669804 0.187361 11.00000 0.13166 0.08489 = 0.10481 -0.01567 0.04209 -0.02702 AFIX 43 H210 2 0.235531 0.658504 0.189083 11.00000 -1.20000 AFIX 65 C211 1 0.262533 0.675257 0.176107 11.00000 0.14236 0.07398 = 0.09027 -0.02922 -0.00036 -0.00426 AFIX 43 H211 2 0.248984 0.667607 0.170300 11.00000 -1.20000 AFIX 65 C212 1 0.290843 0.692145 0.173533 11.00000 0.18805 0.06376 = 0.05989 -0.00272 -0.01959 -0.03747 C213 1 0.311093 0.703580 0.182213 11.00000 0.21883 0.15468 = 0.10256 -0.00693 -0.01196 -0.06783 AFIX 43 H213 2 0.330034 0.714879 0.180491 11.00000 -1.20000 AFIX 0 C214 1 0.655750 0.734526 0.274056 11.00000 0.16545 0.17376 = 0.05600 0.03314 -0.00440 -0.07308 AFIX 43 H214 2 0.654375 0.733893 0.266179 11.00000 -1.20000 AFIX 0 C215 1 0.692257 0.745398 0.290872 11.00000 0.21582 0.20294 = 0.05852 0.04142 -0.01243 -0.12263 AFIX 43 H215 2 0.715983 0.751637 0.294299 11.00000 -1.20000 AFIX 0 C216 1 0.690638 0.744387 0.279282 11.00000 0.19070 0.24333 = 0.06411 0.01957 -0.00602 -0.13087 AFIX 43 H216 2 0.712575 0.750215 0.274935 11.00000 -1.20000 AFIX 0 O87 4 0.240318 0.523888 0.383116 11.00000 0.05924 AFIX 3 H87 2 0.218898 0.518008 0.380716 11.00000 -1.50000 AFIX 0 HKLF 4 REM lch5-70-4_a.res in Fddd REM wR2 = 0.1941, GooF = S = 1.031, Restrained GooF = 1.042 for all data REM R1 = 0.0671 for 29277 Fo > 4sig(Fo) and 0.0896 for all 41166 data REM 2893 parameters refined using 96 restraints END WGHT 0.1184 839.7582 REM Highest difference peak 0.940, deepest hole -0.472, 1-sigma level 0.091 Q1 1 0.0322 0.5800 0.2499 11.00000 0.05 0.94 Q2 1 0.0571 0.6067 0.3099 11.00000 0.05 0.86 Q3 1 0.0874 0.5798 0.2516 11.00000 0.05 0.84 Q4 1 0.0035 0.6091 0.3103 11.00000 0.05 0.83 Q5 1 0.5996 0.5204 0.3402 11.00000 0.05 0.82 Q6 1 0.0663 0.5994 0.3104 11.00000 0.05 0.76 Q7 1 0.2628 0.6594 0.2406 11.00000 0.05 0.70 Q8 1 0.4584 0.7012 0.3386 11.00000 0.05 0.69 Q9 1 0.1838 0.6593 0.1377 11.00000 0.05 0.68 Q10 1 0.3164 0.6616 0.2410 11.00000 0.05 0.65 Q11 1 0.2574 0.6116 0.2913 11.00000 0.05 0.63 Q12 1 0.1909 0.6651 0.1390 11.00000 0.05 0.62 Q13 1 0.2428 0.6612 0.1390 11.00000 0.05 0.62 Q14 1 0.3281 0.5713 0.1212 11.00000 0.05 0.61 Q15 1 0.0048 0.6010 0.3112 11.00000 0.05 0.60 Q16 1 0.1962 0.5394 0.1332 11.00000 0.05 0.58 Q17 1 0.2738 0.5685 0.1222 11.00000 0.05 0.58 Q18 1 0.6147 0.5605 0.3486 11.00000 0.05 0.57 Q19 1 0.4194 0.6623 0.3402 11.00000 0.05 0.57 Q20 1 0.5228 0.5427 0.3404 11.00000 0.05 0.56 Q21 1 0.2043 0.6070 0.2875 11.00000 0.05 0.56 Q22 1 0.1957 0.6374 0.2308 11.00000 0.05 0.56 Q23 1 0.2468 0.6407 0.2286 11.00000 0.05 0.55 Q24 1 0.4833 0.6615 0.3406 11.00000 0.05 0.54 Q25 1 0.3204 0.6508 0.2891 11.00000 0.05 0.53 Q26 1 0.3465 0.6613 0.2694 11.00000 0.05 0.49 Q27 1 0.4114 0.6664 0.3393 11.00000 0.05 0.49 Q28 1 0.2400 0.6525 0.2302 11.00000 0.05 0.49 Q29 1 0.2016 0.5461 0.1303 11.00000 0.05 0.47 Q30 1 0.2159 0.6185 0.2872 11.00000 0.05 0.47 Q31 1 0.2708 0.7106 0.1781 11.00000 0.05 0.47 Q32 1 0.1394 0.6296 0.2689 11.00000 0.05 0.46 Q33 1 0.2435 0.7004 0.1604 11.00000 0.05 0.45 Q34 1 0.1261 0.7596 0.2098 11.00000 0.05 0.45 Q35 1 0.2783 0.7418 0.2802 11.00000 0.05 0.45 Q36 1 -0.0467 0.5902 0.2866 11.00000 0.05 0.45 Q37 1 0.5927 0.5119 0.3386 11.00000 0.05 0.44 Q38 1 0.5427 0.5789 0.3503 11.00000 0.05 0.43 Q39 1 0.7379 0.6096 0.3502 11.00000 0.05 0.43 Q40 1 0.5218 0.5588 0.3405 11.00000 0.05 0.43 Q41 1 0.2560 0.6682 0.2441 11.00000 0.05 0.42 Q42 1 0.4439 0.5606 0.3405 11.00000 0.05 0.41 Q43 1 0.1499 0.5386 0.1341 11.00000 0.05 0.41 Q44 1 0.1200 0.7494 0.2090 11.00000 0.05 0.41 Q45 1 0.0793 0.5817 0.2502 11.00000 0.05 0.40 Q46 1 0.4564 0.7105 0.3398 11.00000 0.05 0.40 Q47 1 0.3574 0.6203 0.1196 11.00000 0.05 0.40 Q48 1 0.2988 0.6694 0.2447 11.00000 0.05 0.39 Q49 1 0.2559 0.5512 0.1308 11.00000 0.05 0.39 Q50 1 0.2771 0.6684 0.1903 11.00000 0.05 0.38 Q51 1 0.3299 0.5785 0.1208 11.00000 0.05 0.38 Q52 1 0.2244 0.6384 0.2206 11.00000 0.05 0.37 Q53 1 -0.0667 0.5883 0.3016 11.00000 0.05 0.37 Q54 1 -0.0586 0.6005 0.3010 11.00000 0.05 0.37 Q55 1 0.3056 0.6305 0.1332 11.00000 0.05 0.36 Q56 1 0.4932 0.6655 0.3357 11.00000 0.05 0.36 Q57 1 0.4999 0.6705 0.3292 11.00000 0.05 0.35 Q58 1 0.1511 0.6283 0.2680 11.00000 0.05 0.35 Q59 1 0.5004 0.5281 0.3316 11.00000 0.05 0.34 Q60 1 0.3265 0.5807 0.1278 11.00000 0.05 0.34 Q61 1 0.1345 0.6203 0.2764 11.00000 0.05 0.33 Q62 1 0.2845 0.5765 0.1229 11.00000 0.05 0.33 Q63 1 0.3069 0.6763 0.1910 11.00000 0.05 0.33 Q64 1 0.5520 0.7295 0.3435 11.00000 0.05 0.33 Q65 1 0.3340 0.6873 0.1816 11.00000 0.05 0.33 Q66 1 0.5984 0.6009 0.3409 11.00000 0.05 0.33 Q67 1 0.5024 0.6610 0.3224 11.00000 0.05 0.33 Q68 1 0.2586 0.5435 0.1182 11.00000 0.05 0.32 Q69 1 0.1777 0.5421 0.1385 11.00000 0.05 0.32 Q70 1 0.2104 0.6500 0.2196 11.00000 0.05 0.32 Q71 1 0.6684 0.5967 0.3359 11.00000 0.05 0.32 Q72 1 0.0292 0.5850 0.2482 11.00000 0.05 0.32 Q73 1 0.1047 0.6187 0.2212 11.00000 0.05 0.31 Q74 1 0.6458 0.7487 0.2962 11.00000 0.05 0.31 Q75 1 0.1613 0.7412 0.2274 11.00000 0.05 0.31 Q76 1 0.1127 0.5524 0.3190 11.00000 0.05 0.31 Q77 1 0.1670 0.7450 0.2346 11.00000 0.05 0.31 Q78 1 0.1358 0.5417 0.3195 11.00000 0.05 0.31 Q79 1 0.2374 0.6702 0.1794 11.00000 0.05 0.31 Q80 1 0.2853 0.5710 0.1226 11.00000 0.05 0.31 Q81 1 0.2108 0.6698 0.2388 11.00000 0.05 0.31 Q82 1 0.4773 0.6502 0.3373 11.00000 0.05 0.31 Q83 1 0.5327 0.6981 0.3286 11.00000 0.05 0.30 Q84 1 0.3184 0.6009 0.2792 11.00000 0.05 0.30 Q85 1 0.1557 0.5489 0.1473 11.00000 0.05 0.29 Q86 1 0.3035 0.5467 0.1297 11.00000 0.05 0.29 Q87 1 0.2607 0.5356 0.1310 11.00000 0.05 0.29 Q88 1 0.1932 0.6014 0.1513 11.00000 0.05 0.29 Q89 1 0.2659 0.6045 0.2780 11.00000 0.05 0.29 Q90 1 0.7831 0.5738 0.3503 11.00000 0.05 0.29 Q91 1 0.6576 0.7295 0.3273 11.00000 0.05 0.29 Q92 1 0.6659 0.6037 0.3369 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-25.5912 -0.2141 34 4 6 28.2332 0.1953 34 4 8 -22.6218 -0.5953 34 4 10 28.4594 -0.5640 34 4 12 -22.1686 0.3916 34 4 14 24.6091 -0.1680 34 4 16 -6.7020 -0.6780 34 4 18 -23.2800 -0.8531 34 4 20 -19.8543 -0.5888 34 4 22 -41.6917 -0.6902 34 4 24 -27.9153 1.2349 34 4 26 9.9224 0.4767 34 4 28 -34.7277 0.3982 34 4 30 4.7002 -0.6057 34 4 32 -45.8058 0.6054 34 4 34 30.5066 -0.9235 34 4 36 -15.1557 0.8518 34 6 0 -27.1358 -0.7395 34 6 2 14.3398 1.2248 34 6 4 32.4140 0.0599 34 6 6 43.7816 0.0749 34 6 8 -9.2224 1.0626 34 6 10 -30.0700 0.5381 34 6 12 28.5116 -0.1477 34 6 14 -67.1563 -0.1910 34 6 16 10.0167 -0.3718 34 6 18 21.8450 -0.0847 34 6 20 32.8022 0.2873 34 6 22 -45.2845 0.5595 34 6 24 67.4531 -0.5075 34 6 26 -24.1865 -1.3183 34 6 28 -30.4430 -0.2973 34 6 30 -13.1470 -0.5093 34 6 32 -3.4167 0.7267 34 6 34 32.0366 -1.3573 34 8 2 41.5687 -0.3927 34 8 4 4.2854 0.9851 34 8 6 -16.8433 -0.5761 34 8 8 -34.5623 0.2858 34 8 10 20.0095 -0.2337 34 8 12 -25.0525 -0.0557 34 8 14 -7.9086 1.3275 34 8 16 18.9678 -0.8349 34 8 18 -38.1950 -0.0333 34 8 20 6.0070 0.0528 34 8 22 -5.9713 0.0381 34 8 24 78.8146 -0.2989 34 8 26 1.7978 0.9911 34 8 28 -23.1293 0.3561 34 8 30 1.4242 -0.1517 34 8 32 31.6201 -0.7931 34 10 0 13.9554 -2.2140 34 10 2 -20.8516 -0.0936 34 10 4 -2.6062 0.9344 34 10 6 -25.2654 -0.1423 34 10 8 19.2869 0.9044 34 10 10 45.1442 0.4064 34 10 12 22.5037 1.3410 34 10 14 19.4093 -0.2310 34 10 16 7.3636 -0.5369 34 10 18 -24.8151 -0.2887 34 10 20 -38.8620 -0.0163 34 10 22 -23.9333 -1.1959 34 10 24 -0.5711 -0.0601 34 10 26 -109.0017 1.1136 34 10 28 24.2093 -0.0504 34 10 30 -9.4262 -0.0469 34 12 2 6.3406 -0.9424 34 12 4 -31.9992 0.0171 34 12 6 15.9324 -1.7431 34 12 8 64.0178 -0.4196 34 12 10 39.8313 0.9833 34 12 12 35.4981 -0.1764 34 12 14 2.0532 -0.5812 34 12 16 -35.1098 0.5890 34 12 18 -6.0646 0.5258 34 12 20 -21.9868 -0.2764 34 12 22 1.6002 0.7134 34 12 24 -15.8780 0.8720 34 12 26 -32.8496 0.7189 34 14 0 7.5139 3.4756 34 14 2 38.8584 -0.0758 34 14 4 2.1603 0.0180 34 14 6 46.7267 -1.0097 34 14 8 39.5454 0.4077 34 14 10 17.9423 0.2044 34 14 12 25.0744 -0.4766 34 14 14 -35.3864 0.3079 34 14 16 -27.1753 0.1955 34 14 18 22.2625 1.2759 34 14 20 -56.4548 -0.5014 34 14 22 12.2728 0.5145 34 16 2 -17.0144 0.6302 34 16 4 -21.2294 -0.6080 34 16 6 9.9767 0.5002 34 16 8 2.0955 1.1530 34 16 10 33.2667 0.4964 34 16 12 -35.0068 -0.2070 34 16 14 -25.8582 0.5366 34 16 16 26.0295 2.0678 35 1 1 -19.4654 0.8248 35 1 3 -14.6831 -0.8849 35 1 5 -69.9636 0.2415 35 1 7 36.5547 -0.3199 35 1 9 -44.3438 1.3446 35 1 11 24.2740 -0.8510 35 1 13 -17.4080 0.3113 35 1 15 -58.5194 1.7720 35 1 17 4.1833 -0.7392 35 1 19 -8.4892 1.4159 35 3 1 -22.5720 -1.3907 35 3 3 -37.3209 -1.5754 35 3 5 -41.7968 0.4067 35 3 7 20.8990 -0.2279 35 3 9 -18.0021 -0.2130 35 3 11 21.3787 -1.1688 35 3 13 -69.1057 0.9420 35 3 15 35.3464 0.0889 35 3 17 -47.2664 0.2712 35 3 19 -35.8287 1.4229 35 5 1 -15.3771 2.4109 35 5 3 8.0710 -0.1742 35 5 5 41.4375 0.7582 35 5 7 -5.2457 0.5434 35 5 9 13.0960 0.0776 35 5 11 -24.3913 0.9639 35 5 13 0.7487 -0.4745 35 5 15 -20.6063 -0.7583 35 5 17 -12.2970 0.8886 35 7 1 21.3368 2.2012 35 7 3 -14.3974 0.2526 35 7 5 -6.8696 0.6765 35 7 7 -8.4355 0.9585 35 7 9 21.2148 -0.5131 35 7 11 10.9416 -0.7365 35 7 13 -31.0344 0.2203 35 9 1 16.2877 -2.7378 35 9 3 -1.3342 1.1740 35 9 5 -24.3670 0.2129 35 9 7 -9.6480 0.0627 0 0 0 0.0 0.0 ; _shelx_fab_checksum 35168 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.557 _oxdiff_exptl_absorpt_empirical_full_min 0.870 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+3/4, -y+3/4, z' '-x+3/4, y, -z+3/4' 'x, -y+3/4, -z+3/4' 'x, y+1/2, z+1/2' '-x+3/4, -y+5/4, z+1/2' '-x+3/4, y+1/2, -z+5/4' 'x, -y+5/4, -z+5/4' 'x+1/2, y, z+1/2' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y, -z+5/4' 'x+1/2, -y+3/4, -z+5/4' 'x+1/2, y+1/2, z' '-x+5/4, -y+5/4, z' '-x+5/4, y+1/2, -z+3/4' 'x+1/2, -y+5/4, -z+3/4' '-x, -y, -z' 'x-3/4, y-3/4, -z' 'x-3/4, -y, z-3/4' '-x, y-3/4, z-3/4' '-x, -y+1/2, -z+1/2' 'x-3/4, y-1/4, -z+1/2' 'x-3/4, -y+1/2, z-1/4' '-x, y-1/4, z-1/4' '-x+1/2, -y, -z+1/2' 'x-1/4, y-3/4, -z+1/2' 'x-1/4, -y, z-1/4' '-x+1/2, y-3/4, z-1/4' '-x+1/2, -y+1/2, -z' 'x-1/4, y-1/4, -z' 'x-1/4, -y+1/2, z-3/4' '-x+1/2, y-1/4, z-3/4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn13 Zn 0.21764(2) 0.66188(2) 0.13969(2) 0.03693(19) Uani 1 1 d . . . . . Zn10 Zn 0.23176(3) 0.61621(2) 0.28667(2) 0.0433(2) Uani 1 1 d . . . . . Zn8 Zn 0.22264(3) 0.64294(2) 0.22554(2) 0.0456(2) Uani 1 1 d . . . . . Zn14 Zn 0.30434(3) 0.57405(2) 0.12450(2) 0.0426(2) Uani 1 1 d . . . . . Zn15 Zn 0.22824(3) 0.54224(2) 0.12590(2) 0.0434(2) Uani 1 1 d . . . . . Zn11 Zn 0.03014(3) 0.60293(2) 0.31034(2) 0.0440(2) Uani 1 1 d . . . . . Zn9 Zn 0.05931(3) 0.57995(2) 0.24906(2) 0.0441(2) Uani 1 1 d . . . . . Zn4 Zn 0.57469(3) 0.56840(2) 0.35217(2) 0.0513(2) Uani 1 1 d . . . . . Zn7 Zn 0.29085(3) 0.66184(2) 0.24157(2) 0.0531(2) Uani 1 1 d . . . . . Zn12 Zn -0.04273(3) 0.59076(2) 0.29389(2) 0.0511(2) Uani 1 1 d . . . . . Zn2 Zn 0.53525(3) 0.66415(2) 0.32434(2) 0.0524(2) Uani 1 1 d . . . . . Zn5 Zn 0.48933(3) 0.55646(2) 0.33703(2) 0.0576(2) Uani 1 1 d . . . . . Zn3 Zn 0.44921(3) 0.66183(2) 0.34120(2) 0.0553(2) Uani 1 1 d . . . . . Zn1 Zn 0.49368(3) 0.70727(2) 0.33743(2) 0.0594(2) Uani 1 1 d . . . . . Zn6 Zn 0.56357(3) 0.52260(2) 0.33724(2) 0.0645(3) Uani 1 1 d . . . . . Al3 Al 0.17089(7) 0.625000 0.125000 0.0341(5) Uani 1 2 d S T P . . Al1 Al 0.125000 0.53710(3) 0.125000 0.0393(5) Uani 1 2 d S T P . . Al5 Al 0.16724(6) 0.63443(2) 0.26807(2) 0.0395(4) Uani 1 1 d . . . . . Al4 Al 0.125000 0.625000 0.22302(2) 0.0437(6) Uani 1 2 d S T P . . Al10 Al 0.125000 0.625000 0.31310(2) 0.0419(6) Uani 1 2 d S T P . . Al2 Al 0.32979(8) 0.625000 0.125000 0.0419(5) Uani 1 2 d S T P . . Al6 Al 0.31484(6) 0.66506(3) 0.26762(2) 0.0495(4) Uani 1 1 d . . . . . Al8 Al 0.63442(6) 0.60156(2) 0.33849(2) 0.0460(4) Uani 1 1 d . . . . . Al7 Al 0.58492(6) 0.72909(3) 0.33734(2) 0.0532(5) Uani 1 1 d . . . . . Al9 Al 0.45742(6) 0.60767(3) 0.33838(2) 0.0514(5) Uani 1 1 d . . . . . O1 O 0.18303(11) 0.63235(5) 0.13981(2) 0.0348(8) Uani 1 1 d . . . . . O2 O 0.20862(11) 0.59871(5) 0.12742(2) 0.0368(8) Uani 1 1 d . . . . . O3 O 0.125000 0.64399(7) 0.125000 0.0351(11) Uani 1 2 d S T P . . H3 H 0.125000 0.658212 0.125000 0.042 Uiso 1 2 d RS T P . . O4 O 0.07404(12) 0.57271(5) 0.14988(3) 0.0399(9) Uani 1 1 d . . . . . O5 O 0.17316(12) 0.53939(5) 0.13433(2) 0.0403(9) Uani 1 1 d . . . . . O6 O 0.14662(13) 0.51487(5) 0.11564(3) 0.0420(9) Uani 1 1 d . . . . . O7 O 0.22044(12) 0.66796(5) 0.29519(3) 0.0436(9) Uani 1 1 d . . . . . O8 O 0.125000 0.625000 0.27785(3) 0.0407(12) Uani 1 2 d S T P . . H8 H 0.125000 0.625000 0.285138 0.049 Uiso 1 2 d RS T P . . O9 O 0.19917(12) 0.64558(5) 0.28147(2) 0.0390(8) Uani 1 1 d . . . . . O10 O 0.19923(12) 0.60989(5) 0.27158(2) 0.0419(9) Uani 1 1 d . . . . . O11 O 0.11158(12) 0.56981(5) 0.24107(3) 0.0426(9) Uani 1 1 d . . . . . O12 O 0.09384(12) 0.59869(5) 0.31206(3) 0.0418(9) Uani 1 1 d . . . . . O13 O 0.25008(13) 0.62817(5) 0.24088(3) 0.0461(9) Uani 1 1 d . . . . . O14 O 0.26073(12) 0.64882(5) 0.15066(3) 0.0404(9) Uani 1 1 d . . . . . O15 O 0.09825(12) 0.55929(5) 0.13386(2) 0.0403(9) Uani 1 1 d . . . . . O16 O 0.24467(12) 0.57242(5) 0.13616(3) 0.0424(9) Uani 1 1 d . . . . . O17 O 0.20504(12) 0.63754(5) 0.25458(3) 0.0419(9) Uani 1 1 d . . . . . O18 O 0.125000 0.625000 0.25831(3) 0.0391(12) Uani 1 2 d S T P . . H18 H 0.125000 0.625000 0.251001 0.047 Uiso 1 2 d RS T P . . O19 O 0.20748(13) 0.59009(5) 0.29468(3) 0.0461(9) Uani 1 1 d . . . . . O20 O 0.15770(12) 0.66370(5) 0.26448(2) 0.0423(9) Uani 1 1 d . . . . . O21 O 0.15869(14) 0.61282(5) 0.32447(3) 0.0452(9) Uani 1 1 d . . . . . O22 O 0.21480(14) 0.69833(5) 0.25550(3) 0.0474(10) Uani 1 1 d . . . . . O23 O 0.18239(13) 0.61711(5) 0.22412(3) 0.0452(9) Uani 1 1 d . . . . . O24 O 0.25636(12) 0.56282(5) 0.11476(3) 0.0402(8) Uani 1 1 d . . . . . H24 H 0.263897 0.556376 0.108076 0.048 Uiso 1 1 d R . . . . O25 O 0.28750(12) 0.63789(5) 0.13440(3) 0.0402(8) Uani 1 1 d . . . . . O26 O 0.32570(12) 0.59967(5) 0.13399(3) 0.0437(9) Uani 1 1 d . . . . . O27 O 0.29760(13) 0.68043(6) 0.28077(3) 0.0494(10) Uani 1 1 d . . . . . O28 O 0.19453(15) 0.66247(6) 0.21378(3) 0.0506(10) Uani 1 1 d . . . . . O29 O 0.28657(12) 0.60510(6) 0.27955(3) 0.0461(9) Uani 1 1 d . . . . . O30 O 0.13293(13) 0.64567(5) 0.21141(3) 0.0462(9) Uani 1 1 d . . . . . O31 O -0.00143(14) 0.58065(6) 0.31934(3) 0.0491(10) Uani 1 1 d . . . . . O32 O 0.62106(13) 0.59326(6) 0.35309(3) 0.0469(9) Uani 1 1 d . . . . . O33 O 0.23304(13) 0.66905(5) 0.23602(3) 0.0476(10) Uani 1 1 d . . . . . H33 H 0.230340 0.682474 0.232601 0.057 Uiso 1 1 d R . . . . O34 O -0.01189(13) 0.61783(5) 0.29955(3) 0.0463(9) Uani 1 1 d . . . . . H34 H -0.028539 0.628428 0.302731 0.056 Uiso 1 1 d R . . . . O35 O 0.37279(13) 0.61272(5) 0.11594(3) 0.0474(9) Uani 1 1 d . . . . . O36 O 0.11198(13) 0.60372(5) 0.23426(3) 0.0449(9) Uani 1 1 d . . . . . O37 O 0.35144(13) 0.57780(6) 0.11311(3) 0.0491(10) Uani 1 1 d . . . . . O38 O 0.22679(14) 0.62228(6) 0.32136(3) 0.0509(10) Uani 1 1 d . . . . . O39 O 0.26278(13) 0.67414(5) 0.26092(3) 0.0472(9) Uani 1 1 d . . . . . O40 O 0.16182(12) 0.61413(5) 0.30162(2) 0.0414(9) Uani 1 1 d . . . . . O41 O 0.32327(13) 0.64823(6) 0.25444(3) 0.0513(10) Uani 1 1 d . . . . . O42 O 0.28820(13) 0.63974(5) 0.27404(3) 0.0476(9) Uani 1 1 d . . . . . O43 O 0.32748(13) 0.54777(5) 0.13250(3) 0.0482(9) Uani 1 1 d . . . . . O44 O 0.65175(13) 0.59632(6) 0.32380(3) 0.0478(9) Uani 1 1 d . . . . . O45 O 0.27323(15) 0.52435(6) 0.13316(3) 0.0555(10) Uani 1 1 d . . . . . O46 O 0.27451(16) 0.63693(6) 0.21665(3) 0.0534(10) Uani 1 1 d . . . . . O47 O 0.59188(13) 0.57721(6) 0.33559(3) 0.0507(10) Uani 1 1 d . . . . . O48 O 0.21650(14) 0.51936(6) 0.11385(3) 0.0539(10) Uani 1 1 d . . . . . O49 O 0.36638(14) 0.65669(6) 0.27392(3) 0.0581(11) Uani 1 1 d . . . . . O50 O 0.69090(13) 0.58786(6) 0.34128(3) 0.0477(9) Uani 1 1 d . . . . . O51 O 0.58964(12) 0.62114(6) 0.33842(3) 0.0456(9) Uani 1 1 d . . . . . H51 H 0.562922 0.618265 0.338359 0.055 Uiso 1 1 d R . . . . O52 O 0.50531(13) 0.59621(6) 0.34674(3) 0.0499(10) Uani 1 1 d . . . . . O53 O 0.53482(13) 0.54376(6) 0.34730(3) 0.0558(11) Uani 1 1 d . . . . . H53A H 0.524841 0.537421 0.353794 0.067 Uiso 1 1 d R . . . . O54 O 0.34280(13) 0.68953(6) 0.26127(3) 0.0552(10) Uani 1 1 d . . . . . O55 O 0.54635(14) 0.55581(6) 0.32636(3) 0.0596(11) Uani 1 1 d . . . . . O56 O 0.61693(14) 0.71070(6) 0.34706(3) 0.0549(10) Uani 1 1 d . . . . . O57 O 0.74631(14) 0.57448(7) 0.35049(3) 0.0549(10) Uani 1 1 d . . . . . O58 O 0.64269(14) 0.70012(6) 0.36341(3) 0.0518(10) Uani 1 1 d . . . . . O59 O 0.53523(13) 0.58432(6) 0.36237(3) 0.0518(10) Uani 1 1 d . . . . . O60 O 0.46768(13) 0.58357(6) 0.32868(3) 0.0546(10) Uani 1 1 d . . . . . O61 O 0.32259(14) 0.65327(6) 0.22760(3) 0.0577(11) Uani 1 1 d . . . . . O62 O 0.53735(13) 0.72334(6) 0.34660(3) 0.0561(10) Uani 1 1 d . . . . . O63 O 0.54815(14) 0.68811(6) 0.31273(3) 0.0563(10) Uani 1 1 d . . . . . O64 O 0.45630(13) 0.63195(6) 0.34849(3) 0.0503(10) Uani 1 1 d . . . . . O65 O -0.05484(14) 0.57288(7) 0.30755(3) 0.0608(11) Uani 1 1 d . . . . . O66 O 0.41885(13) 0.59194(6) 0.34737(3) 0.0569(11) Uani 1 1 d . . . . . O67 O 0.48092(13) 0.67906(6) 0.32929(3) 0.0541(10) Uani 1 1 d . . . . . H67 H 0.465815 0.680601 0.322748 0.065 Uiso 1 1 d R . . . . O68 O 0.41125(14) 0.61656(7) 0.32946(3) 0.0615(11) Uani 1 1 d . . . . . O69 O 0.51437(14) 0.64085(6) 0.31364(3) 0.0555(10) Uani 1 1 d . . . . . O70 O 0.56651(14) 0.70453(6) 0.32860(3) 0.0557(10) Uani 1 1 d . . . . . O71 O 0.49494(13) 0.62524(6) 0.32951(3) 0.0540(10) Uani 1 1 d . . . . . O72 O 0.44009(15) 0.71516(7) 0.34504(4) 0.0627(11) Uani 1 1 d . . . . . O73 O 0.32058(16) 0.69120(7) 0.24315(3) 0.0671(13) Uani 1 1 d . . . . . O74 O 0.44471(15) 0.55774(7) 0.34916(3) 0.0614(11) Uani 1 1 d . . . . . O75 O 0.41160(15) 0.68256(7) 0.34959(3) 0.0666(12) Uani 1 1 d . . . . . O76 O 0.27830(15) 0.70663(6) 0.15508(3) 0.0609(11) Uani 1 1 d . . . . . H76 H 0.286692 0.718757 0.152933 0.091 Uiso 1 1 calc GR . . . . O77 O 0.63349(14) 0.73010(6) 0.32800(3) 0.0612(11) Uani 1 1 d . . . . . O78 O 0.35153(16) 0.64772(7) 0.29187(3) 0.0686(12) Uani 1 1 d . . . . . O79 O 0.60091(16) 0.75376(6) 0.34577(4) 0.0655(12) Uani 1 1 d . . . . . O80 O 0.40401(15) 0.65276(8) 0.33000(3) 0.0672(12) Uani 1 1 d . . . . . O81 O 0.49060(15) 0.73094(7) 0.32530(3) 0.0659(12) Uani 1 1 d . . . . . O82 O 0.55328(16) 0.74782(6) 0.32787(3) 0.0632(12) Uani 1 1 d . . . . . O83 O 0.46455(16) 0.53063(8) 0.32866(3) 0.0707(13) Uani 1 1 d . . . . . O84 O 0.5178(2) 0.50646(9) 0.32921(5) 0.0841(16) Uani 1 1 d . . . . . O85 O 0.67210(18) 0.75182(7) 0.34799(4) 0.0772(14) Uani 1 1 d . . . . . C1 C 0.21043(18) 0.59379(8) 0.16814(4) 0.0398(13) Uani 1 1 d . . . . . C2 C 0.21521(18) 0.59444(8) 0.26453(4) 0.0387(13) Uani 1 1 d . . . . . C3 C 0.20926(17) 0.59812(7) 0.14764(4) 0.0367(12) Uani 1 1 d . . . . . C4 C 0.22136(17) 0.58929(7) 0.13657(4) 0.0357(12) Uani 1 1 d . . . . . C5 C 0.21348(19) 0.54999(8) 0.22103(4) 0.0428(14) Uani 1 1 d . . . . . C6 C 0.18862(17) 0.61897(7) 0.14892(4) 0.0336(12) Uani 1 1 d . . . . . C7 C 0.23188(18) 0.60049(8) 0.25381(4) 0.0401(13) Uani 1 1 d . . . . . C8 C 0.17202(19) 0.68257(8) 0.28217(4) 0.0415(13) Uani 1 1 d . . . . . C9 C 0.1978(3) 0.61138(9) 0.32630(4) 0.0506(16) Uani 1 1 d . . . . . C10 C 0.09980(18) 0.56112(7) 0.14481(4) 0.0386(13) Uani 1 1 d . . . . . C11 C 0.22942(19) 0.62305(8) 0.24951(4) 0.0421(13) Uani 1 1 d . . . . . C12 C 0.17853(17) 0.62639(8) 0.15958(4) 0.0370(12) Uani 1 1 d . . . . . H12 H 0.164647 0.639874 0.160323 0.044 Uiso 1 1 calc R . . . . C13 C 0.13328(18) 0.54910(7) 0.15118(4) 0.0378(13) Uani 1 1 d . . . . . C14 C 0.24021(19) 0.56635(8) 0.21640(4) 0.0435(14) Uani 1 1 d . . . . . C15 C 0.15361(19) 0.57604(8) 0.30672(4) 0.0409(13) Uani 1 1 d . . . . . C16 C 0.19853(19) 0.66453(8) 0.28665(4) 0.0411(13) Uani 1 1 d . . . . . C17 C 0.16925(18) 0.53912(7) 0.14593(4) 0.0378(13) Uani 1 1 d . . . . . C18 C 0.18835(18) 0.61442(8) 0.16932(4) 0.0384(12) Uani 1 1 d . . . . . C19 C 0.1756(2) 0.59389(8) 0.30062(4) 0.0412(13) Uani 1 1 d . . . . . C20 C 0.1596(2) 0.66035(8) 0.20913(4) 0.0456(14) Uani 1 1 d . . . . . C21 C 0.21852(18) 0.57286(8) 0.26818(4) 0.0401(13) Uani 1 1 d . . . . . H21 H 0.206358 0.568803 0.275065 0.048 Uiso 1 1 calc R . . . . C22 C 0.25738(17) 0.56315(8) 0.25093(4) 0.0388(12) Uani 1 1 d . . . . . C23 C 0.11410(19) 0.57869(8) 0.31236(4) 0.0408(14) Uani 1 1 d . . . . . C24 C 0.1161(2) 0.54028(8) 0.31832(4) 0.0453(14) Uani 1 1 d . . . . . C25 C 0.15154(18) 0.68138(7) 0.27131(4) 0.0385(13) Uani 1 1 d . . . . . C26 C 0.14810(19) 0.72047(8) 0.28453(4) 0.0419(13) Uani 1 1 d . . . . . C27 C 0.16741(19) 0.57878(8) 0.22853(4) 0.0423(13) Uani 1 1 d . . . . . C28 C 0.12927(19) 0.54819(7) 0.16282(4) 0.0402(13) Uani 1 1 d . . . . . H28 H 0.105763 0.554651 0.166253 0.048 Uiso 1 1 calc R . . . . C29 C 0.19981(19) 0.52933(7) 0.15240(4) 0.0419(13) Uani 1 1 d . . . . . H29 H 0.223150 0.522835 0.148908 0.050 Uiso 1 1 calc R . . . . C30 C 0.19635(19) 0.52896(8) 0.16432(4) 0.0450(14) Uani 1 1 d . . . . . C31 C 0.1479(2) 0.74078(8) 0.29038(4) 0.0490(15) Uani 1 1 d . . . . . H31 H 0.160737 0.741709 0.297469 0.059 Uiso 1 1 calc R . . . . C32 C 0.17798(19) 0.55662(8) 0.22726(4) 0.0439(14) Uani 1 1 d . . . . . H32 H 0.160985 0.545917 0.230638 0.053 Uiso 1 1 calc R . . . . C33 C 0.1821(2) 0.51120(8) 0.11099(4) 0.0456(14) Uani 1 1 d . . . . . C34 C 0.09582(19) 0.56140(8) 0.31798(4) 0.0415(13) Uani 1 1 d . . . . . H34A H 0.069939 0.563397 0.321628 0.050 Uiso 1 1 calc R . . . . C35 C 0.25260(18) 0.58474(8) 0.24728(4) 0.0393(13) Uani 1 1 d . . . . . H35 H 0.263564 0.588814 0.240255 0.047 Uiso 1 1 calc R . . . . C36 C 0.22165(19) 0.58196(9) 0.17811(4) 0.0476(14) Uani 1 1 d . . . . . H36 H 0.235413 0.568422 0.177457 0.057 Uiso 1 1 calc R . . . . C37 C 0.32593(18) 0.60024(8) 0.14565(4) 0.0410(13) Uani 1 1 d . . . . . C38 C 0.10835(19) 0.73844(8) 0.26938(4) 0.0459(14) Uani 1 1 d . . . . . H38 H 0.094539 0.737882 0.262409 0.055 Uiso 1 1 calc R . . . . C39 C 0.23994(18) 0.55690(8) 0.26170(4) 0.0392(13) Uani 1 1 d . . . . . C40 C 0.30821(18) 0.61882(8) 0.15138(4) 0.0402(13) Uani 1 1 d . . . . . C41 C 0.21935(17) 0.58610(8) 0.15727(4) 0.0378(12) Uani 1 1 d . . . . . H41 H 0.232529 0.572438 0.156448 0.045 Uiso 1 1 calc R . . . . C42 C 0.1556(2) 0.53741(8) 0.31280(4) 0.0451(14) Uani 1 1 d . . . . . C43 C 0.17349(19) 0.55527(8) 0.30701(4) 0.0425(13) Uani 1 1 d . . . . . H43 H 0.199200 0.553357 0.303268 0.051 Uiso 1 1 calc R . . . . C44 C 0.1296(2) 0.75882(9) 0.28590(4) 0.0514(15) Uani 1 1 d . . . . . H44 H 0.130168 0.772062 0.289912 0.062 Uiso 1 1 calc R . . . . C45 C 0.27981(18) 0.54707(8) 0.24452(4) 0.0450(14) Uani 1 1 d . . . . . H45 H 0.291144 0.550920 0.237512 0.054 Uiso 1 1 calc R . . . . C46 C 0.15988(19) 0.53775(8) 0.16961(4) 0.0447(14) Uani 1 1 d . . . . . C47 C 0.36764(19) 0.58315(9) 0.25431(4) 0.0498(15) Uani 1 1 d . . . . . C48 C 0.12767(18) 0.71929(7) 0.27370(4) 0.0410(13) Uani 1 1 d . . . . . C49 C 0.30939(18) 0.61928(8) 0.16307(4) 0.0407(13) Uani 1 1 d . . . . . H49 H 0.297487 0.631297 0.166820 0.049 Uiso 1 1 calc R . . . . C50 C 0.24564(19) 0.53478(8) 0.26546(4) 0.0449(14) Uani 1 1 d . . . . . H50 H 0.234218 0.530351 0.272371 0.054 Uiso 1 1 calc R . . . . C51 C 0.5754(2) 0.56983(9) 0.32621(5) 0.0518(15) Uani 1 1 d . . . . . C52 C 0.3425(2) 0.58336(9) 0.15164(4) 0.0496(15) Uani 1 1 d . . . . . H52 H 0.353160 0.571085 0.147827 0.059 Uiso 1 1 calc R . . . . C53 C 0.2767(2) 0.55988(9) 0.21015(4) 0.0483(14) Uani 1 1 d . . . . . H53 H 0.294835 0.570477 0.207113 0.058 Uiso 1 1 calc R . . . . C54 C 0.28423(18) 0.63629(8) 0.14526(4) 0.0400(13) Uani 1 1 d . . . . . C55 C 0.26761(19) 0.52007(8) 0.25906(4) 0.0469(14) Uani 1 1 d . . . . . H55 H 0.271302 0.505702 0.261692 0.056 Uiso 1 1 calc R . . . . C56 C 0.7101(2) 0.58295(9) 0.35054(4) 0.0479(14) Uani 1 1 d . . . . . C57 C 0.2441(2) 0.69338(8) 0.26172(5) 0.0465(14) Uani 1 1 d . . . . . C58 C 0.19401(19) 0.59517(8) 0.22344(4) 0.0409(13) Uani 1 1 d . . . . . C59 C 0.2244(2) 0.52733(8) 0.21934(4) 0.0487(15) Uani 1 1 d . . . . . H59 H 0.207104 0.516335 0.222366 0.058 Uiso 1 1 calc R . . . . C60 C 0.16956(19) 0.70179(8) 0.28841(4) 0.0447(14) Uani 1 1 d . . . . . H60 H 0.182711 0.702323 0.295465 0.054 Uiso 1 1 calc R . . . . C61 C 0.2822(2) 0.70156(8) 0.28040(5) 0.0496(15) Uani 1 1 d . . . . . C62 C 0.32764(19) 0.60253(9) 0.16946(4) 0.0479(14) Uani 1 1 d . . . . . C63 C 0.1096(2) 0.75804(8) 0.27532(4) 0.0519(15) Uani 1 1 d . . . . . H63 H 0.097172 0.770689 0.272301 0.062 Uiso 1 1 calc R . . . . C64 C 0.2581(2) 0.70851(8) 0.27098(4) 0.0486(14) Uani 1 1 d . . . . . C65 C 0.2290(2) 0.58908(8) 0.21781(4) 0.0469(15) Uani 1 1 d . . . . . H65 H 0.246535 0.599924 0.214745 0.056 Uiso 1 1 calc R . . . . C66 C 0.1913(2) 0.61046(9) 0.18967(4) 0.0540(16) Uani 1 1 d . . . . . H66 H 0.185488 0.615898 0.196886 0.065 Uiso 1 1 calc R . . . . C67 C 0.3764(2) 0.59354(9) 0.11149(5) 0.0504(15) Uani 1 1 d . . . . . C68 C 0.32950(19) 0.61292(9) 0.26375(4) 0.0466(14) Uani 1 1 d . . . . . C69 C 0.3441(2) 0.58402(9) 0.16368(4) 0.0498(15) Uani 1 1 d . . . . . C70 C 0.6892(2) 0.58724(8) 0.36169(4) 0.0453(14) Uani 1 1 d . . . . . C71 C 0.34397(19) 0.59148(9) 0.26354(4) 0.0494(14) Uani 1 1 d . . . . . H71 H 0.338007 0.582231 0.269640 0.059 Uiso 1 1 calc R . . . . C72 C 0.1289(2) 0.58426(8) 0.23505(4) 0.0452(14) Uani 1 1 d . . . . . C73 C 0.28496(19) 0.52618(8) 0.24847(4) 0.0462(14) Uani 1 1 d . . . . . H73 H 0.299938 0.515872 0.244199 0.055 Uiso 1 1 calc R . . . . C74 C 0.12895(19) 0.69927(8) 0.26747(4) 0.0438(14) Uani 1 1 d . . . . . H74 H 0.114215 0.698237 0.260655 0.053 Uiso 1 1 calc R . . . . C75 C 0.1573(2) 0.49935(9) 0.31889(5) 0.0572(17) Uani 1 1 d . . . . . H75 H 0.170717 0.485645 0.319040 0.069 Uiso 1 1 calc R . . . . C76 C 0.6471(2) 0.59321(8) 0.36255(4) 0.0472(14) Uani 1 1 d . . . . . C77 C 0.5916(2) 0.57802(9) 0.31521(4) 0.0483(15) Uani 1 1 d . . . . . C78 C 0.5086(2) 0.59648(9) 0.35773(4) 0.0479(14) Uani 1 1 d . . . . . C79 C 0.3385(2) 0.62694(9) 0.25451(4) 0.0488(14) Uani 1 1 d . . . . . C80 C 0.2291(2) 0.52042(9) 0.17141(5) 0.0548(16) Uani 1 1 d . . . . . H80 H 0.253642 0.514705 0.168149 0.066 Uiso 1 1 calc R . . . . C81 C 0.4819(2) 0.61092(9) 0.36461(4) 0.0517(15) Uani 1 1 d . . . . . C82 C 0.0987(2) 0.52210(9) 0.32423(5) 0.0541(15) Uani 1 1 d . . . . . H82 H 0.073072 0.523797 0.328056 0.065 Uiso 1 1 calc R . . . . C83 C 0.2594(2) 0.52165(9) 0.21342(4) 0.0548(17) Uani 1 1 d . . . . . H83 H 0.266344 0.506814 0.212528 0.066 Uiso 1 1 calc R . . . . C84 C 0.1792(2) 0.62226(9) 0.18042(4) 0.0507(15) Uani 1 1 d . . . . . H84 H 0.164771 0.635552 0.181349 0.061 Uiso 1 1 calc R . . . . C85 C 0.6525(2) 0.59436(8) 0.38297(4) 0.0480(14) Uani 1 1 d . . . . . C86 C 0.6286(2) 0.59712(8) 0.37297(4) 0.0507(15) Uani 1 1 d . . . . . H86 H 0.600436 0.601573 0.373399 0.061 Uiso 1 1 calc R . . . . C87 C 0.3104(2) 0.52992(9) 0.13550(5) 0.0499(15) Uani 1 1 d . . . . . C88 C 0.2850(2) 0.53781(9) 0.20867(5) 0.0539(16) Uani 1 1 d . . . . . H88 H 0.308299 0.533579 0.204356 0.065 Uiso 1 1 calc R . . . . C89 C 0.1755(2) 0.51649(8) 0.31327(4) 0.0525(15) Uani 1 1 d . . . . . H89 H 0.201509 0.514453 0.309681 0.063 Uiso 1 1 calc R . . . . C90 C 0.2455(2) 0.53685(9) 0.36367(5) 0.0607(17) Uani 1 1 d . . . . . C91 C 0.2127(2) 0.59004(9) 0.18850(4) 0.0534(16) Uani 1 1 d . . . . . H91 H 0.220596 0.582143 0.194932 0.064 Uiso 1 1 calc R . . . . C92 C 0.1475(2) 0.67679(9) 0.20011(5) 0.0654(19) Uani 1 1 d . . . . . H92A H 0.146962 0.691282 0.203435 0.098 Uiso 1 1 d R . . . . H92B H 0.167702 0.676522 0.194005 0.098 Uiso 1 1 d R . . . . H92C H 0.119842 0.673272 0.197195 0.098 Uiso 1 1 d R . . . . C93 C 0.6279(2) 0.59166(8) 0.31435(4) 0.0470(14) Uani 1 1 d . . . . . C94 C 0.6353(2) 0.59785(9) 0.39388(4) 0.0529(15) Uani 1 1 d . . . . . H94 H 0.607267 0.602574 0.394475 0.064 Uiso 1 1 calc R . . . . C95 C 0.3009(2) 0.61953(9) 0.27304(4) 0.0480(15) Uani 1 1 d . . . . . C96 C 0.1562(2) 0.53722(9) 0.18161(4) 0.0558(17) Uani 1 1 d . . . . . H96 H 0.131837 0.542689 0.185073 0.067 Uiso 1 1 calc R . . . . C97 C 0.3931(2) 0.63432(11) 0.32656(5) 0.0553(16) Uani 1 1 d . . . . . C98 C 0.6362(3) 0.75903(11) 0.35052(6) 0.071(2) Uani 1 1 d . . . . . C99 C 0.3822(2) 0.56081(10) 0.25384(5) 0.0605(17) Uani 1 1 d . . . . . H99 H 0.376900 0.551466 0.259945 0.073 Uiso 1 1 calc R . . . . C100 C 0.6138(2) 0.70947(8) 0.35799(5) 0.0477(15) Uani 1 1 d . . . . . C101 C 0.4578(2) 0.62858(9) 0.35992(4) 0.0513(15) Uani 1 1 d . . . . . C102 C 0.6951(2) 0.58819(9) 0.38224(4) 0.0510(15) Uani 1 1 d . . . . . C103 C 0.1808(2) 0.49606(9) 0.10086(5) 0.0605(17) Uani 1 1 d . . . . . H10A H 0.169728 0.481961 0.103164 0.091 Uiso 1 1 d R . . . . H10B H 0.162758 0.502291 0.095124 0.091 Uiso 1 1 d R . . . . H10C H 0.208868 0.494171 0.097854 0.091 Uiso 1 1 d R . . . . C104 C 0.49801(19) 0.62464(9) 0.31863(4) 0.0497(14) Uani 1 1 d . . . . . C105 C 0.3611(2) 0.61940(10) 0.24560(5) 0.0589(17) Uani 1 1 d . . . . . H105 H 0.367209 0.628930 0.239635 0.071 Uiso 1 1 calc R . . . . C106 C 0.4367(2) 0.64264(10) 0.36704(4) 0.0543(15) Uani 1 1 d . . . . . H106 H 0.421688 0.654532 0.364054 0.065 Uiso 1 1 calc R . . . . C107 C 0.6418(2) 0.59879(9) 0.30399(4) 0.0530(15) Uani 1 1 d . . . . . H107 H 0.664706 0.608439 0.303531 0.064 Uiso 1 1 calc R . . . . C108 C 0.2058(3) 0.54530(10) 0.36239(5) 0.0664(19) Uani 1 1 d . . . . . H108 H 0.191876 0.550522 0.368804 0.080 Uiso 1 1 calc R . . . . C109 C 0.3115(2) 0.64282(9) 0.21900(5) 0.0541(16) Uani 1 1 d . . . . . C110 C 0.48355(19) 0.60537(9) 0.31206(4) 0.0489(14) Uani 1 1 d . . . . . C111 C -0.0347(2) 0.57110(10) 0.31695(5) 0.0563(16) Uani 1 1 d . . . . . C112 C 0.4816(2) 0.60737(10) 0.37604(5) 0.0559(15) Uani 1 1 d . . . . . H112 H 0.497126 0.595554 0.378933 0.067 Uiso 1 1 calc R . . . . C113 C 0.4374(2) 0.63918(11) 0.37913(5) 0.0572(16) Uani 1 1 d . . . . . C114 C 0.3475(2) 0.58629(10) 0.18737(5) 0.0641(18) Uani 1 1 d . . . . . H114 H 0.348284 0.586863 0.195256 0.077 Uiso 1 1 calc R . . . . C115 C 0.2249(2) 0.52055(10) 0.18288(5) 0.0641(19) Uani 1 1 d . . . . . H115 H 0.246803 0.515117 0.187380 0.077 Uiso 1 1 calc R . . . . C116 C 0.4178(2) 0.57264(11) 0.35142(5) 0.0609(17) Uani 1 1 d . . . . . C117 C 0.5859(2) 0.57768(10) 0.29469(5) 0.0569(16) Uani 1 1 d . . . . . C118 C 0.6579(2) 0.59457(9) 0.40352(4) 0.0537(16) Uani 1 1 d . . . . . H118 H 0.645068 0.596494 0.410563 0.064 Uiso 1 1 calc R . . . . C119 C 0.5391(2) 0.72438(9) 0.35821(5) 0.0565(16) Uani 1 1 d . . . . . C120 C 0.2511(2) 0.74512(10) 0.27934(5) 0.0618(17) Uani 1 1 d . . . . . C121 C 0.3299(2) 0.60306(9) 0.18151(4) 0.0546(16) Uani 1 1 d . . . . . H121 H 0.319044 0.615179 0.185404 0.066 Uiso 1 1 calc R . . . . C122 C 0.1185(2) 0.50225(9) 0.32444(5) 0.0602(18) Uani 1 1 d . . . . . H122 H 0.106294 0.490470 0.328309 0.072 Uiso 1 1 calc R . . . . C123 C 0.5981(2) 0.71733(9) 0.31117(5) 0.0564(16) Uani 1 1 d . . . . . C124 C 0.2430(2) 0.73008(9) 0.27061(5) 0.0555(16) Uani 1 1 d . . . . . H124 H 0.227106 0.734624 0.264384 0.067 Uiso 1 1 calc R . . . . C125 C 0.4133(2) 0.70343(11) 0.34997(5) 0.0644(18) Uani 1 1 d . . . . . C126 C 0.7186(2) 0.58519(11) 0.39227(5) 0.0610(17) Uani 1 1 d . . . . . H126 H 0.746989 0.581040 0.391793 0.073 Uiso 1 1 calc R . . . . C127 C 0.3426(2) 0.69783(10) 0.25123(6) 0.0665(19) Uani 1 1 d . . . . . C128 C 0.5772(2) 0.71830(9) 0.36401(5) 0.0491(14) Uani 1 1 d . . . . . C129 C 0.5687(2) 0.70261(9) 0.31760(5) 0.0537(15) Uani 1 1 d . . . . . C130 C 0.3618(2) 0.56652(10) 0.17016(5) 0.069(2) Uani 1 1 d . . . . . H130 H 0.371565 0.553912 0.166484 0.083 Uiso 1 1 calc R . . . . C131 C 0.4561(2) 0.57013(11) 0.29844(5) 0.0695(19) Uani 1 1 d . . . . . C132 C 0.3757(2) 0.59710(10) 0.24514(5) 0.0584(16) Uani 1 1 d . . . . . C133 C 0.7134(2) 0.58481(9) 0.37145(5) 0.0553(16) Uani 1 1 d . . . . . H133 H 0.741901 0.580929 0.370878 0.066 Uiso 1 1 calc R . . . . C134 C 0.5713(2) 0.57148(10) 0.30555(5) 0.0593(17) Uani 1 1 d . . . . . H134 H 0.547140 0.562690 0.306144 0.071 Uiso 1 1 calc R . . . . C135 C 0.4687(2) 0.58557(10) 0.31712(4) 0.0544(16) Uani 1 1 d . . . . . C136 C 0.3647(2) 0.56789(10) 0.18168(5) 0.0698(19) Uani 1 1 d . . . . . H136 H 0.378021 0.556718 0.185765 0.084 Uiso 1 1 calc R . . . . C137 C 0.2654(2) 0.53553(10) 0.37503(5) 0.0648(17) Uani 1 1 d . . . . . H13A H 0.292691 0.528253 0.374333 0.078 Uiso 1 1 calc R . . . . H13B H 0.270427 0.550404 0.377800 0.078 Uiso 1 1 calc R . . . . C138 C 0.6213(2) 0.59148(10) 0.29393(4) 0.0582(16) Uani 1 1 d . . . . . C139 C 0.5172(3) 0.74633(10) 0.32349(5) 0.0641(18) Uani 1 1 d . . . . . C140 C 0.4823(3) 0.51214(13) 0.32632(6) 0.078(2) Uani 1 1 d . . . . . C141 C 0.4712(2) 0.58964(10) 0.29334(5) 0.0565(16) Uani 1 1 d . . . . . C142 C 0.4592(2) 0.62075(11) 0.38356(5) 0.0640(17) Uani 1 1 d . . . . . C143 C 0.2903(2) 0.71568(9) 0.28924(5) 0.0560(16) Uani 1 1 d . . . . . H143 H 0.306410 0.710994 0.295406 0.067 Uiso 1 1 calc R . . . . C144 C 0.3768(2) 0.64952(11) 0.28360(5) 0.0640(18) Uani 1 1 d . . . . . C145 C 0.1880(2) 0.52879(10) 0.18806(5) 0.0644(19) Uani 1 1 d . . . . . H145 H 0.185295 0.528459 0.195921 0.077 Uiso 1 1 calc R . . . . C146 C 0.4031(2) 0.55307(11) 0.24491(5) 0.0693(19) Uani 1 1 d . . . . . H146 H 0.411236 0.538300 0.244644 0.083 Uiso 1 1 calc R . . . . C147 C 0.7002(2) 0.58834(11) 0.40288(5) 0.0630(18) Uani 1 1 d . . . . . H147 H 0.716083 0.586292 0.409450 0.076 Uiso 1 1 calc R . . . . C148 C 0.4549(2) 0.56865(11) 0.31049(5) 0.069(2) Uani 1 1 d . . . . . H148 H 0.444486 0.555879 0.313884 0.083 Uiso 1 1 calc R . . . . C149 C 0.4853(2) 0.60706(10) 0.30041(5) 0.0578(16) Uani 1 1 d . . . . . H149 H 0.495929 0.619892 0.297129 0.069 Uiso 1 1 calc R . . . . C150 C 0.2114(2) 0.59461(12) 0.33502(6) 0.082(2) Uani 1 1 d . . . . . H15A H 0.198718 0.597737 0.342259 0.123 Uiso 1 1 d R . . . . H15B H 0.202778 0.580197 0.332519 0.123 Uiso 1 1 d R . . . . H15C H 0.241738 0.595047 0.335729 0.123 Uiso 1 1 d R . . . . C151 C 0.5958(2) 0.71633(10) 0.29941(5) 0.0623(17) Uani 1 1 d . . . . . H151 H 0.573747 0.708547 0.296027 0.075 Uiso 1 1 calc R . . . . C152 C 0.1851(3) 0.54657(10) 0.35210(6) 0.083(2) Uani 1 1 d . . . . . H152 H 0.157945 0.552432 0.351581 0.100 Uiso 1 1 calc R . . . . O86 O 0.2484(3) 0.70690(11) 0.22481(7) 0.148(3) Uani 1 1 d . U . . . H86A H 0.268794 0.715195 0.225462 0.222 Uiso 1 1 d R . . . . C153 C 0.6305(2) 0.72933(10) 0.31648(5) 0.0626(18) Uani 1 1 d . . . . . C154 C 0.5431(2) 0.72631(11) 0.38209(5) 0.0674(18) Uani 1 1 d . . . . . C155 C 0.2738(2) 0.73766(10) 0.28887(5) 0.0639(18) Uani 1 1 d . . . . . C156 C 0.5780(2) 0.71927(9) 0.37570(5) 0.0588(16) Uani 1 1 d . . . . . H156 H 0.602581 0.715082 0.379472 0.071 Uiso 1 1 calc R . . . . C157 C 0.5046(2) 0.73127(11) 0.36417(5) 0.0663(18) Uani 1 1 d . . . . . H157 H 0.479967 0.735301 0.360337 0.080 Uiso 1 1 calc R . . . . C158 C 0.5659(2) 0.56988(12) 0.28456(5) 0.073(2) Uani 1 1 d . . . . . H158 H 0.542685 0.560439 0.284975 0.088 Uiso 1 1 calc R . . . . C159 C 0.2062(3) 0.53881(12) 0.34253(6) 0.079(2) Uani 1 1 d . U . . . H159 H 0.192465 0.538642 0.335553 0.095 Uiso 1 1 calc R . . . . C160 C 0.4583(2) 0.57401(12) 0.27471(5) 0.074(2) Uani 1 1 d . . . . . H160 H 0.458936 0.575116 0.266843 0.089 Uiso 1 1 calc R . . . . C161 C 0.4719(2) 0.59125(11) 0.28124(5) 0.0680(19) Uani 1 1 d . . . . . H161 H 0.481682 0.604108 0.277797 0.082 Uiso 1 1 calc R . . . . C162 C 0.18781(17) 0.73028(8) 0.22196(5) 0.078(2) Uani 1 1 d . U . . . C163 C 0.1579(2) 0.74191(10) 0.21566(4) 0.112(3) Uani 1 1 d G U . . . H163 H 0.158826 0.741524 0.207779 0.134 Uiso 1 1 calc R . . . . C164 C 0.12675(18) 0.75413(9) 0.22116(8) 0.127(4) Uani 1 1 d G U . . . H164 H 0.106096 0.762519 0.216919 0.152 Uiso 1 1 d R . . . . C165 C 0.12543(18) 0.75472(9) 0.23294(8) 0.130(4) Uani 1 1 d G U . . . H165 H 0.108092 0.762307 0.236279 0.156 Uiso 1 1 d R . . . . C166 C 0.1553(2) 0.74308(10) 0.23924(5) 0.124(3) Uani 1 1 d G U . . . H166 H 0.154419 0.743474 0.247123 0.149 Uiso 1 1 calc R . . . . C167 C 0.18649(19) 0.73086(8) 0.23374(5) 0.091(3) Uani 1 1 d G . . . . H167 H 0.206480 0.723078 0.237956 0.109 Uiso 1 1 calc R . . . . C168 C 0.4175(2) 0.65391(12) 0.38666(5) 0.0678(18) Uani 1 1 d . . . . . H168 H 0.403573 0.666359 0.383920 0.081 Uiso 1 1 calc R . . . . C169 C 0.6259(3) 0.72679(13) 0.29253(5) 0.080(2) Uani 1 1 d . . . . . C170 C 0.2369(3) 0.76744(10) 0.27903(6) 0.079(2) Uani 1 1 d . . . . . H170 H 0.221695 0.772429 0.272763 0.095 Uiso 1 1 calc R . . . . C171 C 0.3995(3) 0.58866(12) 0.23590(6) 0.078(2) Uani 1 1 d . . . . . H171 H 0.406030 0.597802 0.229801 0.094 Uiso 1 1 calc R . . . . C172 C 0.3363(2) 0.51398(11) 0.14215(7) 0.085(2) Uani 1 1 d . . . . . H17G H 0.360216 0.509601 0.137623 0.128 Uiso 1 1 d R . . . . H17H H 0.346186 0.520871 0.149003 0.128 Uiso 1 1 d R . . . . H17I H 0.319716 0.501181 0.144023 0.128 Uiso 1 1 d R . . . . C173 C 0.4127(3) 0.56722(12) 0.23589(6) 0.081(2) Uani 1 1 d . . . . . H173 H 0.428481 0.561919 0.229793 0.097 Uiso 1 1 calc R . . . . C174 C 0.5059(3) 0.73235(12) 0.37636(6) 0.074(2) Uani 1 1 d . . . . . C175 C 0.6363(3) 0.59787(11) 0.28299(4) 0.073(2) Uani 1 1 d . . . . . H175 H 0.659864 0.607072 0.282374 0.087 Uiso 1 1 calc R . . . . C176 C 0.2455(3) 0.53170(12) 0.34332(6) 0.085(2) Uani 1 1 d . U . . . H176 H 0.259926 0.527796 0.336727 0.103 Uiso 1 1 calc R . . . . C177 C 0.3589(3) 0.63249(14) 0.31834(6) 0.090(3) Uani 1 1 d . . . . . H17D H 0.369592 0.626003 0.311484 0.136 Uiso 1 1 d R . . . . H17E H 0.336832 0.623293 0.321414 0.136 Uiso 1 1 d R . . . . H17F H 0.347552 0.646883 0.316704 0.136 Uiso 1 1 d R . . . . C178 C 0.2664(3) 0.52983(10) 0.35374(7) 0.088(2) Uani 1 1 d . . . . . H178 H 0.293703 0.524035 0.354112 0.105 Uiso 1 1 calc R . . . . C179 C 0.3455(2) 0.63683(13) 0.21061(6) 0.081(2) Uani 1 1 d . . . . . H17A H 0.347005 0.621072 0.209746 0.122 Uiso 1 1 d R . . . . H17B H 0.339145 0.643492 0.203416 0.122 Uiso 1 1 d R . . . . H17C H 0.372205 0.642292 0.213326 0.122 Uiso 1 1 d R . . . . C180 C 0.4401(3) 0.63157(14) 0.40232(6) 0.087(2) Uani 1 1 d . . . . . H180 H 0.441447 0.629256 0.410116 0.105 Uiso 1 1 calc R . . . . C181 C 0.4588(2) 0.61709(13) 0.39531(5) 0.075(2) Uani 1 1 d . . . . . H181 H 0.471735 0.604524 0.398262 0.090 Uiso 1 1 calc R . . . . C182 C 0.4189(2) 0.64970(14) 0.39823(5) 0.082(2) Uani 1 1 d . . . . . H182 H 0.405368 0.659248 0.403252 0.098 Uiso 1 1 calc R . . . . C183 C 0.4124(2) 0.59029(11) 0.10370(6) 0.074(2) Uani 1 1 d . . . . . H18G H 0.410489 0.600609 0.097527 0.111 Uiso 1 1 d R . . . . H18H H 0.438249 0.592819 0.107817 0.111 Uiso 1 1 d R . . . . H18I H 0.412309 0.575499 0.100767 0.111 Uiso 1 1 d R . . . . C184 C 0.3813(3) 0.56750(12) 0.35895(6) 0.083(2) Uani 1 1 d . . . . . H18D H 0.382104 0.577403 0.365316 0.124 Uiso 1 1 d R . . . . H18E H 0.355354 0.569623 0.354826 0.124 Uiso 1 1 d R . . . . H18F H 0.382854 0.552523 0.361596 0.124 Uiso 1 1 d R . . . . C185 C -0.0553(3) 0.55631(12) 0.32567(5) 0.083(2) Uani 1 1 d . . . . . H18A H -0.036010 0.544729 0.327779 0.124 Uiso 1 1 d R . . . . H18B H -0.062200 0.564999 0.332229 0.124 Uiso 1 1 d R . . . . H18C H -0.080780 0.549919 0.322619 0.124 Uiso 1 1 d R . . . . C186 C 0.5814(3) 0.57649(13) 0.27419(5) 0.082(2) Uani 1 1 d . . . . . H186 H 0.568516 0.571525 0.267570 0.098 Uiso 1 1 calc R . . . . C187 C 0.5431(3) 0.72690(13) 0.39415(6) 0.082(2) Uani 1 1 d . . . . . H187 H 0.567325 0.722465 0.398056 0.098 Uiso 1 1 calc R . . . . C188 C 0.4417(3) 0.55270(12) 0.29138(6) 0.086(2) Uani 1 1 d . . . . . H188 H 0.430975 0.539849 0.294629 0.103 Uiso 1 1 calc R . . . . C189 C 0.6594(3) 0.73737(15) 0.29777(6) 0.094(3) Uani 1 1 d . . . . . C190 C 0.6232(3) 0.72569(14) 0.28047(6) 0.098(3) Uani 1 1 d . . . . . H190 H 0.599918 0.719136 0.276976 0.118 Uiso 1 1 calc R . . . . C191 C 0.4435(3) 0.55466(12) 0.27987(5) 0.088(3) Uani 1 1 d . . . . . H191 H 0.434681 0.542915 0.275357 0.105 Uiso 1 1 calc R . . . . C192 C 0.6608(3) 0.73925(13) 0.30999(6) 0.089(3) Uani 1 1 d . . . . . H192 H 0.682476 0.747243 0.313436 0.106 Uiso 1 1 calc R . . . . C193 C 0.2449(3) 0.78152(12) 0.28765(7) 0.102(3) Uani 1 1 d . . . . . H193 H 0.235384 0.796055 0.287343 0.123 Uiso 1 1 calc R . . . . C194 C 0.2820(3) 0.75309(12) 0.29792(6) 0.092(3) Uani 1 1 d . . . . . H194 H 0.296980 0.748582 0.304310 0.110 Uiso 1 1 calc R . . . . C195 C 0.6165(3) 0.59060(13) 0.27352(5) 0.081(2) Uani 1 1 d . . . . . H195 H 0.626329 0.595065 0.266438 0.097 Uiso 1 1 calc R . . . . C196 C 0.4206(3) 0.64228(17) 0.28501(6) 0.107(3) Uani 1 1 d . . . . . H19A H 0.426343 0.630513 0.279772 0.160 Uiso 1 1 d R . . . . H19B H 0.439343 0.654443 0.283502 0.160 Uiso 1 1 d R . . . . H19C H 0.425063 0.637113 0.292632 0.160 Uiso 1 1 d R . . . . C197 C 0.5049(3) 0.76349(12) 0.31490(7) 0.094(3) Uani 1 1 d . . . . . H19D H 0.484405 0.757525 0.309696 0.141 Uiso 1 1 d R . . . . H19E H 0.529785 0.767935 0.310756 0.141 Uiso 1 1 d R . . . . H19F H 0.493065 0.776034 0.318726 0.141 Uiso 1 1 d R . . . . C198 C 0.6310(3) 0.77595(12) 0.35979(7) 0.110(3) Uani 1 1 d . . . . . H19G H 0.638854 0.790281 0.356984 0.165 Uiso 1 1 d R . . . . H19H H 0.648964 0.772101 0.366074 0.165 Uiso 1 1 d R . . . . H19I H 0.601994 0.776221 0.362244 0.165 Uiso 1 1 d R . . . . C199 C 0.4707(3) 0.73971(14) 0.38263(6) 0.086(2) Uani 1 1 d . . . . . H199 H 0.446125 0.744313 0.378948 0.104 Uiso 1 1 calc R . . . . C200 C 0.3704(3) 0.71763(14) 0.24957(6) 0.112(3) Uani 1 1 d . . . . . H20A H 0.362645 0.729324 0.254691 0.168 Uiso 1 1 d R . . . . H20B H 0.399055 0.713134 0.251061 0.168 Uiso 1 1 d R . . . . H20C H 0.368135 0.722794 0.241901 0.168 Uiso 1 1 d R . . . . C201 C 0.2211(3) 0.71549(19) 0.21638(7) 0.113(4) Uani 1 1 d . . . . . H20L H 0.236947 0.724401 0.211008 0.136 Uiso 1 1 d R . . . . H20M H 0.207247 0.703461 0.212398 0.136 Uiso 1 1 d R . . . . C202 C 0.2679(3) 0.77390(12) 0.29713(8) 0.107(3) Uani 1 1 d . . . . . H202 H 0.273542 0.783670 0.303034 0.128 Uiso 1 1 calc R . . . . C203 C 0.5096(3) 0.73361(18) 0.39997(7) 0.108(3) Uani 1 1 d . . . . . H203 H 0.510466 0.734039 0.407854 0.130 Uiso 1 1 calc R . . . . C204 C 0.4562(3) 0.49690(16) 0.31903(8) 0.122(4) Uani 1 1 d . U . . . H20D H 0.430503 0.493515 0.323051 0.183 Uiso 1 1 d R . . . . H20E H 0.449373 0.503915 0.311951 0.183 Uiso 1 1 d R . . . . H20F H 0.471573 0.483475 0.317601 0.183 Uiso 1 1 d R . . . . C205 C 0.3807(3) 0.71430(13) 0.35697(8) 0.109(3) Uani 1 1 d . . . . . H20G H 0.393305 0.722914 0.362918 0.163 Uiso 1 1 d R . . . . H20H H 0.364195 0.723774 0.352138 0.163 Uiso 1 1 d R . . . . H20I H 0.362675 0.703184 0.360218 0.163 Uiso 1 1 d R . . . . C206 C 0.4730(3) 0.74000(18) 0.39428(7) 0.114(3) Uani 1 1 d . . . . . H206 H 0.449562 0.744588 0.398445 0.136 Uiso 1 1 calc R . . . . C207 C 0.3091(3) 0.69658(15) 0.16108(7) 0.106(3) Uani 1 1 d . U . . . H20J H 0.316864 0.682764 0.157459 0.127 Uiso 1 1 d R . . . . H20K H 0.333744 0.706154 0.161479 0.127 Uiso 1 1 d R . . . . C208 C 0.3030(2) 0.69813(12) 0.19347(4) 0.133(4) Uani 1 1 d . U . . . H208 H 0.316581 0.705777 0.199274 0.160 Uiso 1 1 calc R . . . . C209 C 0.2747(2) 0.68124(11) 0.19604(4) 0.112(3) Uani 1 1 d G U . . . H209 H 0.269329 0.677589 0.203570 0.134 Uiso 1 1 calc R . . . . C210 C 0.25447(19) 0.66980(9) 0.18736(5) 0.107(3) Uani 1 1 d G U . . . H210 H 0.235531 0.658504 0.189083 0.129 Uiso 1 1 calc R . . . . C211 C 0.2625(2) 0.67526(9) 0.17611(5) 0.102(3) Uani 1 1 d G U . . . H211 H 0.248984 0.667607 0.170300 0.123 Uiso 1 1 calc R . . . . C212 C 0.2908(2) 0.69215(10) 0.17353(4) 0.104(3) Uani 1 1 d G U . . . C213 C 0.3111(2) 0.70358(10) 0.18221(5) 0.159(4) Uani 1 1 d G U . . . H213 H 0.330034 0.714879 0.180491 0.190 Uiso 1 1 calc R . . . . C214 C 0.6557(4) 0.73453(19) 0.27406(7) 0.132(4) Uani 1 1 d . . . . . H214 H 0.654375 0.733893 0.266179 0.158 Uiso 1 1 calc R . . . . C215 C 0.6923(4) 0.7454(2) 0.29087(7) 0.159(6) Uani 1 1 d . . . . . H215 H 0.715983 0.751637 0.294299 0.191 Uiso 1 1 calc R . . . . C216 C 0.6906(4) 0.7444(2) 0.27928(8) 0.166(6) Uani 1 1 d . . . . . H216 H 0.712575 0.750215 0.274935 0.199 Uiso 1 1 calc R . . . . O87 O 0.24032(13) 0.52389(7) 0.38312(3) 0.0592(11) Uiso 1 1 d . . . . . H87 H 0.218898 0.518008 0.380716 0.089 Uiso 1 1 d R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn13 0.0701(5) 0.0192(3) 0.0215(3) -0.0019(3) -0.0009(3) -0.0008(3) Zn10 0.0812(6) 0.0270(4) 0.0218(4) -0.0002(3) 0.0017(4) 0.0097(4) Zn8 0.0901(6) 0.0243(4) 0.0222(4) 0.0010(3) 0.0028(4) -0.0002(4) Zn14 0.0765(6) 0.0224(4) 0.0290(4) -0.0038(3) -0.0021(4) 0.0039(3) Zn15 0.0793(6) 0.0206(3) 0.0304(4) -0.0017(3) 0.0063(4) 0.0023(3) Zn11 0.0791(6) 0.0312(4) 0.0218(3) 0.0019(3) -0.0002(4) 0.0103(4) Zn9 0.0890(6) 0.0215(4) 0.0217(4) -0.0005(3) -0.0009(4) 0.0030(4) Zn4 0.0857(6) 0.0363(4) 0.0318(4) 0.0035(3) -0.0032(4) -0.0096(4) Zn7 0.0902(7) 0.0404(4) 0.0288(4) -0.0045(3) 0.0048(4) -0.0025(4) Zn12 0.0843(6) 0.0417(4) 0.0274(4) 0.0042(3) -0.0025(4) 0.0042(4) Zn2 0.0843(6) 0.0426(5) 0.0302(4) 0.0049(3) 0.0021(4) -0.0064(4) Zn5 0.0933(7) 0.0451(5) 0.0345(4) 0.0074(4) -0.0096(4) -0.0171(4) Zn3 0.0833(7) 0.0460(5) 0.0366(4) 0.0084(4) 0.0059(4) -0.0003(4) Zn1 0.0865(7) 0.0473(5) 0.0443(5) -0.0003(4) -0.0037(5) -0.0008(4) Zn6 0.0987(7) 0.0428(5) 0.0520(5) -0.0056(4) 0.0138(5) -0.0195(5) Al3 0.0684(15) 0.0164(9) 0.0174(9) -0.0007(8) 0.000 0.000 Al1 0.0775(16) 0.0171(9) 0.0232(10) 0.000 0.0026(10) 0.000 Al5 0.0802(12) 0.0203(7) 0.0181(7) -0.0005(6) 0.0005(7) 0.0067(7) Al4 0.0909(18) 0.0201(10) 0.0201(10) 0.000 0.000 0.0003(11) Al10 0.0816(17) 0.0229(10) 0.0211(10) 0.000 0.000 0.0103(10) Al2 0.0749(17) 0.0231(10) 0.0278(11) -0.0027(9) 0.000 0.000 Al6 0.0835(13) 0.0357(9) 0.0292(8) -0.0053(7) 0.0080(8) -0.0009(8) Al8 0.0805(13) 0.0316(8) 0.0258(8) -0.0005(7) -0.0004(8) -0.0088(8) Al7 0.0885(14) 0.0331(9) 0.0380(9) 0.0040(7) -0.0034(9) -0.0053(8) Al9 0.0831(13) 0.0441(9) 0.0271(8) 0.0070(7) -0.0095(8) -0.0130(9) O1 0.067(2) 0.0202(16) 0.0173(15) 0.0006(13) 0.0004(15) -0.0002(15) O2 0.071(2) 0.0190(15) 0.0204(16) -0.0011(14) -0.0002(16) 0.0047(15) O3 0.070(3) 0.013(2) 0.022(2) 0.000 0.002(2) 0.000 O4 0.077(3) 0.0219(17) 0.0204(16) -0.0006(14) 0.0039(17) 0.0069(17) O5 0.078(3) 0.0243(17) 0.0184(16) -0.0012(14) 0.0016(16) 0.0030(16) O6 0.082(3) 0.0210(17) 0.0234(17) -0.0015(14) 0.0022(19) 0.0016(17) O7 0.078(3) 0.0308(18) 0.0222(18) -0.0055(15) -0.0021(18) 0.0083(17) O8 0.084(4) 0.024(2) 0.014(2) 0.000 0.000 0.005(2) O9 0.074(3) 0.0226(17) 0.0201(16) 0.0013(14) 0.0004(16) 0.0067(16) O10 0.085(3) 0.0214(16) 0.0189(16) -0.0011(14) -0.0008(17) 0.0073(17) O11 0.082(3) 0.0224(17) 0.0230(17) -0.0009(15) 0.0047(17) 0.0002(17) O12 0.077(3) 0.0243(17) 0.0238(16) 0.0023(14) -0.0003(17) 0.0105(17) O13 0.087(3) 0.0295(18) 0.0223(17) -0.0002(15) 0.0071(18) 0.0006(18) O14 0.071(3) 0.0251(17) 0.0253(17) -0.0023(15) -0.0076(17) 0.0005(17) O15 0.087(3) 0.0190(16) 0.0150(15) -0.0009(13) -0.0040(17) 0.0033(16) O16 0.078(3) 0.0274(18) 0.0218(17) -0.0015(14) 0.0005(17) 0.0103(18) O17 0.084(3) 0.0208(16) 0.0210(16) 0.0016(14) 0.0025(17) 0.0040(17) O18 0.077(4) 0.024(2) 0.016(2) 0.000 0.000 0.003(2) O19 0.089(3) 0.0279(18) 0.0216(17) 0.0019(15) 0.0047(19) 0.0149(18) O20 0.091(3) 0.0192(16) 0.0170(15) -0.0003(14) -0.0001(17) 0.0058(17) O21 0.081(3) 0.0317(19) 0.0228(18) 0.0000(15) -0.0058(19) 0.0086(19) O22 0.086(3) 0.0258(18) 0.0303(19) 0.0011(15) -0.004(2) 0.0010(18) O23 0.092(3) 0.0177(16) 0.0262(17) -0.0036(14) -0.0007(18) 0.0020(17) O24 0.075(3) 0.0201(16) 0.0256(16) -0.0042(14) 0.0047(17) 0.0064(16) O25 0.074(3) 0.0229(17) 0.0234(17) -0.0014(14) -0.0037(17) 0.0011(16) O26 0.083(3) 0.0248(17) 0.0232(17) -0.0031(14) -0.0011(17) 0.0047(17) O27 0.081(3) 0.039(2) 0.0287(18) -0.0079(16) 0.0030(18) -0.0017(19) O28 0.087(3) 0.032(2) 0.033(2) 0.0092(16) 0.002(2) -0.010(2) O29 0.075(3) 0.035(2) 0.0284(18) -0.0018(16) 0.0063(18) 0.0073(18) O30 0.090(3) 0.0247(18) 0.0238(17) 0.0020(15) -0.0012(18) 0.0005(19) O31 0.080(3) 0.045(2) 0.0228(18) 0.0036(16) 0.0011(19) 0.008(2) O32 0.076(3) 0.0361(19) 0.0283(18) 0.0016(15) -0.0028(18) -0.0103(18) O33 0.094(3) 0.0227(17) 0.0257(17) 0.0014(14) 0.0093(18) 0.0012(18) O34 0.086(3) 0.0308(18) 0.0225(16) 0.0013(15) 0.0018(18) 0.0163(18) O35 0.079(3) 0.0267(18) 0.0366(19) -0.0035(16) 0.0041(19) -0.0034(18) O36 0.093(3) 0.0203(18) 0.0209(16) 0.0017(14) 0.0016(17) 0.0057(17) O37 0.084(3) 0.0298(19) 0.0338(19) -0.0062(16) 0.0061(19) 0.0006(19) O38 0.084(3) 0.037(2) 0.0317(19) 0.0036(17) -0.003(2) 0.008(2) O39 0.085(3) 0.0309(19) 0.0255(18) -0.0011(15) 0.0025(18) -0.0039(18) O40 0.083(3) 0.0221(17) 0.0189(16) 0.0008(14) -0.0004(17) 0.0104(16) O41 0.088(3) 0.038(2) 0.0281(18) -0.0072(16) 0.0085(19) -0.0019(19) O42 0.083(3) 0.0280(19) 0.0315(19) -0.0032(15) 0.0033(18) 0.0059(18) O43 0.077(3) 0.0249(19) 0.042(2) 0.0022(16) 0.0011(19) 0.0078(18) O44 0.080(3) 0.038(2) 0.0258(18) 0.0001(15) -0.0089(18) -0.0088(18) O45 0.077(3) 0.029(2) 0.060(3) 0.0094(18) 0.010(2) 0.013(2) O46 0.095(3) 0.038(2) 0.0269(19) -0.0008(16) 0.008(2) -0.005(2) O47 0.090(3) 0.0344(19) 0.0281(19) 0.0012(16) -0.0031(19) -0.0148(19) O48 0.078(3) 0.034(2) 0.049(2) -0.0164(18) 0.016(2) -0.005(2) O49 0.089(3) 0.052(2) 0.034(2) -0.0085(18) 0.007(2) -0.002(2) O50 0.078(3) 0.039(2) 0.0262(18) -0.0034(16) -0.0046(19) -0.0056(18) O51 0.064(2) 0.042(2) 0.0312(18) 0.0013(16) 0.0011(17) -0.0118(18) O52 0.078(3) 0.041(2) 0.0303(19) 0.0033(16) -0.0077(18) -0.0055(19) O53 0.095(3) 0.039(2) 0.0329(19) 0.0077(17) -0.002(2) -0.018(2) O54 0.087(3) 0.041(2) 0.038(2) -0.0067(18) 0.008(2) -0.007(2) O55 0.093(3) 0.051(2) 0.035(2) -0.0026(18) -0.002(2) -0.029(2) O56 0.098(3) 0.037(2) 0.030(2) 0.0016(16) 0.000(2) -0.007(2) O57 0.070(3) 0.059(3) 0.036(2) 0.0040(18) 0.001(2) 0.002(2) O58 0.084(3) 0.036(2) 0.036(2) -0.0038(17) -0.001(2) -0.002(2) O59 0.077(3) 0.041(2) 0.037(2) 0.0101(18) -0.010(2) -0.002(2) O60 0.088(3) 0.047(2) 0.0284(19) 0.0075(17) -0.0102(19) -0.016(2) O61 0.086(3) 0.054(2) 0.034(2) -0.0048(19) 0.009(2) -0.012(2) O62 0.086(3) 0.038(2) 0.044(2) -0.0006(18) -0.001(2) -0.001(2) O63 0.087(3) 0.041(2) 0.041(2) 0.0032(19) -0.001(2) -0.005(2) O64 0.080(3) 0.045(2) 0.0258(18) 0.0028(16) -0.0038(18) -0.0042(19) O65 0.093(3) 0.057(3) 0.033(2) 0.0087(19) -0.005(2) -0.005(2) O66 0.085(3) 0.047(2) 0.038(2) 0.0122(19) -0.007(2) -0.015(2) O67 0.081(3) 0.047(2) 0.0337(19) 0.0087(17) -0.0039(19) -0.001(2) O68 0.091(3) 0.063(3) 0.030(2) 0.0007(19) -0.009(2) -0.010(2) O69 0.092(3) 0.039(2) 0.035(2) 0.0089(18) 0.002(2) -0.008(2) O70 0.093(3) 0.042(2) 0.032(2) 0.0064(17) -0.006(2) -0.002(2) O71 0.087(3) 0.047(2) 0.0285(19) 0.0014(17) -0.0031(19) -0.009(2) O72 0.086(3) 0.048(2) 0.054(2) 0.006(2) 0.003(2) -0.002(2) O73 0.117(4) 0.053(2) 0.031(2) -0.0026(19) 0.001(2) -0.029(2) O74 0.090(3) 0.051(3) 0.043(2) 0.013(2) -0.003(2) -0.017(2) O75 0.092(3) 0.059(3) 0.049(2) 0.010(2) 0.011(2) 0.005(2) O76 0.097(3) 0.041(2) 0.044(2) -0.0001(19) -0.013(2) -0.011(2) O77 0.095(3) 0.049(2) 0.040(2) 0.0092(18) -0.009(2) -0.017(2) O78 0.103(4) 0.069(3) 0.035(2) 0.000(2) 0.009(2) 0.019(2) O79 0.103(4) 0.037(2) 0.056(3) 0.0022(19) -0.007(3) -0.007(2) O80 0.098(4) 0.064(3) 0.040(2) 0.011(2) -0.006(2) 0.003(3) O81 0.087(3) 0.056(3) 0.054(3) 0.009(2) -0.012(2) -0.001(2) O82 0.097(4) 0.041(2) 0.051(2) 0.0080(19) -0.015(2) -0.004(2) O83 0.113(4) 0.063(3) 0.036(2) 0.006(2) -0.007(2) -0.041(3) O84 0.090(4) 0.074(3) 0.088(4) -0.032(3) 0.025(3) -0.036(3) O85 0.093(4) 0.049(3) 0.090(4) -0.012(2) -0.016(3) -0.011(3) C1 0.069(4) 0.026(3) 0.024(2) 0.005(2) -0.003(2) 0.001(2) C2 0.072(4) 0.024(2) 0.020(2) -0.005(2) 0.000(2) 0.006(2) C3 0.066(4) 0.022(2) 0.022(2) -0.001(2) -0.002(2) 0.003(2) C4 0.061(3) 0.021(2) 0.026(3) 0.002(2) -0.003(2) 0.005(2) C5 0.079(4) 0.029(3) 0.020(2) -0.004(2) -0.006(3) 0.006(3) C6 0.059(3) 0.024(2) 0.018(2) -0.001(2) -0.001(2) 0.000(2) C7 0.072(4) 0.022(2) 0.026(2) 0.001(2) -0.003(3) 0.001(2) C8 0.079(4) 0.025(3) 0.021(2) 0.000(2) -0.001(2) 0.005(3) C9 0.095(5) 0.032(3) 0.025(3) -0.001(2) -0.013(3) 0.001(3) C10 0.073(4) 0.018(2) 0.025(3) 0.004(2) 0.002(3) -0.008(2) C11 0.076(4) 0.028(3) 0.023(3) -0.004(2) -0.001(3) -0.001(3) C12 0.068(4) 0.021(2) 0.022(2) 0.001(2) -0.001(2) 0.000(2) C13 0.072(4) 0.019(2) 0.023(2) 0.000(2) -0.006(2) 0.004(2) C14 0.081(4) 0.027(3) 0.022(2) -0.001(2) -0.013(3) 0.009(3) C15 0.080(4) 0.026(3) 0.017(2) -0.001(2) 0.001(3) 0.009(3) C16 0.076(4) 0.026(3) 0.021(3) -0.001(2) 0.007(3) 0.006(3) C17 0.072(4) 0.023(2) 0.018(2) 0.002(2) 0.000(2) 0.001(2) C18 0.063(4) 0.027(3) 0.025(2) -0.001(2) -0.008(2) -0.001(2) C19 0.079(4) 0.028(3) 0.017(2) 0.001(2) -0.007(3) 0.009(3) C20 0.078(5) 0.026(3) 0.033(3) -0.002(2) 0.000(3) -0.002(3) C21 0.071(4) 0.028(3) 0.022(2) 0.002(2) 0.003(2) 0.006(2) C22 0.064(4) 0.028(3) 0.025(2) -0.005(2) -0.007(2) 0.004(2) C23 0.081(4) 0.024(3) 0.017(2) -0.002(2) -0.010(3) 0.013(3) C24 0.081(4) 0.029(3) 0.025(3) 0.003(2) -0.011(3) 0.002(3) C25 0.075(4) 0.019(2) 0.021(2) -0.003(2) 0.005(2) 0.004(2) C26 0.077(4) 0.024(3) 0.025(2) 0.002(2) 0.003(3) 0.000(3) C27 0.079(4) 0.027(3) 0.021(2) -0.001(2) 0.000(3) 0.002(3) C28 0.078(4) 0.023(2) 0.020(2) 0.000(2) -0.001(3) 0.007(2) C29 0.073(4) 0.021(2) 0.031(3) -0.001(2) 0.004(3) 0.006(2) C30 0.081(4) 0.025(3) 0.029(3) 0.002(2) -0.004(3) 0.013(3) C31 0.094(5) 0.029(3) 0.024(3) -0.003(2) 0.001(3) 0.006(3) C32 0.088(4) 0.022(3) 0.023(2) -0.002(2) -0.011(3) 0.002(3) C33 0.083(5) 0.026(3) 0.028(3) 0.001(2) 0.010(3) 0.005(3) C34 0.076(4) 0.025(3) 0.023(2) 0.003(2) -0.001(3) 0.007(3) C35 0.073(4) 0.026(3) 0.019(2) -0.004(2) -0.002(2) 0.004(2) C36 0.082(4) 0.037(3) 0.024(3) 0.002(2) -0.008(3) 0.009(3) C37 0.067(4) 0.027(3) 0.029(3) 0.000(2) 0.001(3) -0.002(2) C38 0.082(4) 0.028(3) 0.028(3) 0.001(2) 0.002(3) 0.009(3) C39 0.073(4) 0.025(3) 0.020(2) -0.001(2) -0.004(2) 0.002(2) C40 0.067(4) 0.028(3) 0.026(3) 0.000(2) 0.000(2) -0.003(2) C41 0.067(4) 0.021(2) 0.025(3) 0.000(2) 0.000(2) 0.008(2) C42 0.083(4) 0.025(3) 0.027(3) 0.001(2) -0.008(3) 0.008(3) C43 0.074(4) 0.030(3) 0.023(2) 0.003(2) -0.001(3) 0.010(3) C44 0.088(5) 0.030(3) 0.036(3) -0.010(2) 0.009(3) 0.010(3) C45 0.073(4) 0.035(3) 0.027(3) -0.006(2) -0.003(3) 0.010(3) C46 0.082(4) 0.022(2) 0.030(3) 0.002(2) 0.002(3) 0.002(3) C47 0.072(4) 0.041(3) 0.037(3) -0.014(3) 0.003(3) -0.002(3) C48 0.070(4) 0.020(2) 0.033(3) 0.000(2) 0.005(3) 0.007(2) C49 0.063(4) 0.027(3) 0.032(3) -0.006(2) -0.002(3) 0.002(2) C50 0.081(4) 0.030(3) 0.025(2) 0.001(2) -0.009(3) -0.001(3) C51 0.087(5) 0.033(3) 0.036(3) -0.006(2) -0.005(3) -0.009(3) C52 0.083(4) 0.033(3) 0.033(3) -0.001(2) 0.001(3) 0.012(3) C53 0.079(4) 0.039(3) 0.027(3) 0.004(2) -0.006(3) 0.008(3) C54 0.070(4) 0.021(2) 0.029(3) -0.006(2) -0.001(3) -0.005(2) C55 0.086(4) 0.024(3) 0.030(3) -0.001(2) -0.010(3) 0.008(3) C56 0.077(5) 0.031(3) 0.036(3) 0.000(2) -0.007(3) -0.001(3) C57 0.080(4) 0.025(3) 0.035(3) -0.004(2) 0.015(3) 0.001(3) C58 0.077(4) 0.027(3) 0.019(2) -0.002(2) -0.004(3) 0.005(3) C59 0.092(5) 0.030(3) 0.024(3) 0.004(2) -0.015(3) 0.003(3) C60 0.082(4) 0.026(3) 0.026(3) -0.006(2) 0.001(3) 0.004(3) C61 0.077(4) 0.027(3) 0.045(3) -0.007(3) 0.012(3) -0.005(3) C62 0.073(4) 0.038(3) 0.032(3) -0.003(2) -0.003(3) -0.004(3) C63 0.090(5) 0.028(3) 0.038(3) 0.007(2) 0.002(3) 0.006(3) C64 0.080(4) 0.032(3) 0.033(3) -0.006(2) -0.001(3) -0.002(3) C65 0.089(5) 0.031(3) 0.020(2) 0.001(2) -0.006(3) -0.002(3) C66 0.105(5) 0.037(3) 0.020(3) -0.002(2) 0.001(3) 0.002(3) C67 0.078(4) 0.036(3) 0.036(3) 0.001(3) 0.001(3) 0.002(3) C68 0.069(4) 0.037(3) 0.034(3) -0.006(2) 0.001(3) 0.002(3) C69 0.078(4) 0.041(3) 0.030(3) 0.004(2) -0.012(3) -0.001(3) C70 0.071(4) 0.037(3) 0.028(3) -0.001(2) -0.003(3) -0.011(3) C71 0.073(4) 0.042(3) 0.033(3) -0.009(3) -0.001(3) 0.000(3) C72 0.093(5) 0.026(3) 0.017(2) -0.007(2) -0.006(3) 0.002(3) C73 0.078(4) 0.028(3) 0.033(3) -0.009(2) -0.006(3) 0.011(3) C74 0.080(4) 0.028(3) 0.023(2) 0.000(2) 0.000(3) 0.001(3) C75 0.098(5) 0.027(3) 0.046(3) 0.008(3) -0.009(4) 0.012(3) C76 0.076(4) 0.034(3) 0.031(3) 0.000(2) -0.005(3) -0.010(3) C77 0.083(4) 0.041(3) 0.021(3) -0.006(2) -0.005(3) -0.008(3) C78 0.067(4) 0.043(3) 0.034(3) 0.010(3) -0.009(3) -0.014(3) C79 0.082(4) 0.036(3) 0.028(3) -0.008(2) 0.006(3) 0.000(3) C80 0.084(5) 0.042(3) 0.039(3) 0.000(3) -0.003(3) 0.018(3) C81 0.077(4) 0.045(3) 0.033(3) 0.002(3) -0.003(3) -0.003(3) C82 0.082(5) 0.039(3) 0.041(3) 0.008(3) -0.009(3) -0.001(3) C83 0.102(5) 0.031(3) 0.031(3) 0.000(3) -0.008(3) 0.020(3) C84 0.092(5) 0.035(3) 0.025(3) -0.003(2) 0.007(3) 0.007(3) C85 0.080(5) 0.031(3) 0.033(3) -0.004(2) -0.005(3) -0.006(3) C86 0.094(5) 0.032(3) 0.027(3) -0.003(2) -0.004(3) -0.003(3) C87 0.071(5) 0.032(3) 0.046(3) 0.006(3) 0.010(3) 0.011(3) C88 0.082(4) 0.044(3) 0.036(3) -0.005(3) -0.007(3) 0.023(3) C89 0.091(5) 0.032(3) 0.035(3) 0.006(2) -0.006(3) 0.013(3) C90 0.102(6) 0.034(3) 0.046(3) 0.000(3) 0.006(4) 0.004(3) C91 0.095(5) 0.044(3) 0.021(3) 0.006(2) -0.004(3) 0.010(3) C92 0.115(6) 0.040(3) 0.040(3) 0.018(3) -0.007(4) -0.009(3) C93 0.077(4) 0.036(3) 0.028(3) 0.002(2) -0.003(3) -0.010(3) C94 0.089(5) 0.043(3) 0.027(3) 0.000(2) -0.005(3) 0.001(3) C95 0.086(4) 0.037(3) 0.020(2) -0.004(2) -0.003(3) 0.004(3) C96 0.107(5) 0.038(3) 0.023(3) -0.002(2) 0.000(3) 0.018(3) C97 0.072(4) 0.061(4) 0.034(3) 0.008(3) 0.000(3) 0.016(3) C98 0.105(7) 0.044(4) 0.064(4) -0.005(3) -0.005(5) -0.026(4) C99 0.087(5) 0.048(3) 0.047(3) -0.017(3) 0.000(3) 0.007(3) C100 0.083(5) 0.025(3) 0.036(3) 0.001(2) -0.001(3) -0.007(3) C101 0.074(4) 0.048(3) 0.032(3) 0.012(3) -0.002(3) -0.005(3) C102 0.083(5) 0.047(3) 0.023(3) 0.005(2) -0.009(3) -0.008(3) C103 0.102(5) 0.035(3) 0.044(3) -0.017(3) 0.012(3) 0.003(3) C104 0.068(4) 0.047(3) 0.034(3) 0.007(3) -0.005(3) 0.000(3) C105 0.092(5) 0.048(4) 0.037(3) -0.005(3) 0.004(3) 0.001(3) C106 0.073(4) 0.057(4) 0.033(3) 0.002(3) 0.000(3) -0.002(3) C107 0.082(4) 0.040(3) 0.036(3) 0.005(3) -0.003(3) -0.013(3) C108 0.116(6) 0.043(3) 0.040(3) 0.004(3) -0.001(4) 0.000(4) C109 0.095(5) 0.040(3) 0.027(3) 0.002(3) 0.010(3) 0.003(3) C110 0.065(4) 0.049(3) 0.033(3) 0.004(3) -0.006(3) -0.009(3) C111 0.086(5) 0.045(3) 0.037(3) 0.008(3) -0.002(3) 0.006(3) C112 0.073(4) 0.053(4) 0.041(3) 0.006(3) -0.003(3) 0.000(3) C113 0.068(4) 0.070(4) 0.033(3) 0.007(3) 0.002(3) 0.002(3) C114 0.095(5) 0.063(4) 0.034(3) 0.009(3) -0.011(3) 0.007(4) C115 0.107(6) 0.056(4) 0.029(3) 0.007(3) -0.016(3) 0.028(4) C116 0.091(5) 0.056(4) 0.035(3) 0.002(3) -0.007(3) -0.015(4) C117 0.083(5) 0.056(4) 0.032(3) -0.005(3) -0.003(3) -0.009(3) C118 0.086(5) 0.046(3) 0.028(3) -0.006(3) 0.002(3) 0.000(3) C119 0.087(5) 0.038(3) 0.045(3) -0.011(3) 0.007(3) -0.011(3) C120 0.092(5) 0.041(3) 0.053(4) -0.014(3) -0.008(4) 0.000(3) C121 0.090(5) 0.044(3) 0.030(3) -0.001(3) -0.006(3) 0.000(3) C122 0.103(6) 0.030(3) 0.048(3) 0.015(3) -0.005(4) 0.002(3) C123 0.079(4) 0.047(3) 0.044(3) 0.014(3) -0.006(3) -0.011(3) C124 0.089(5) 0.037(3) 0.041(3) -0.007(3) -0.002(3) 0.001(3) C125 0.092(5) 0.052(4) 0.050(4) 0.004(3) -0.001(4) 0.012(4) C126 0.072(4) 0.069(4) 0.042(3) 0.001(3) 0.000(3) -0.007(3) C127 0.102(6) 0.047(4) 0.049(4) 0.002(3) 0.020(4) -0.018(4) C128 0.071(4) 0.037(3) 0.039(3) -0.001(3) -0.004(3) -0.005(3) C129 0.087(5) 0.039(3) 0.035(3) 0.008(3) -0.003(3) 0.004(3) C130 0.122(6) 0.042(3) 0.043(3) 0.001(3) -0.008(4) 0.016(4) C131 0.101(5) 0.072(4) 0.036(3) -0.002(3) -0.015(3) -0.018(4) C132 0.089(5) 0.052(4) 0.034(3) -0.009(3) 0.011(3) 0.007(3) C133 0.079(4) 0.049(3) 0.038(3) 0.000(3) -0.006(3) -0.006(3) C134 0.083(5) 0.053(4) 0.041(3) -0.003(3) 0.001(3) -0.018(3) C135 0.084(5) 0.051(3) 0.028(3) 0.005(3) -0.008(3) -0.013(3) C136 0.114(6) 0.052(4) 0.043(3) 0.011(3) -0.019(4) 0.005(4) C137 0.088(5) 0.044(3) 0.063(4) 0.004(3) 0.003(4) 0.001(3) C138 0.091(5) 0.054(4) 0.030(3) 0.001(3) -0.009(3) -0.014(3) C139 0.092(6) 0.046(4) 0.054(4) 0.009(3) -0.013(4) 0.000(4) C140 0.126(8) 0.061(5) 0.047(4) -0.015(4) 0.030(5) -0.043(5) C141 0.081(5) 0.051(4) 0.038(3) 0.006(3) -0.013(3) -0.012(3) C142 0.084(5) 0.070(4) 0.039(3) 0.008(3) 0.001(3) 0.002(4) C143 0.082(5) 0.048(3) 0.038(3) -0.007(3) -0.003(3) -0.008(3) C144 0.091(5) 0.059(4) 0.043(4) -0.006(3) -0.005(4) 0.021(4) C145 0.112(6) 0.054(4) 0.027(3) 0.001(3) -0.002(3) 0.024(4) C146 0.107(6) 0.047(4) 0.054(4) -0.019(3) 0.010(4) 0.009(4) C147 0.092(5) 0.070(4) 0.027(3) 0.004(3) -0.008(3) -0.022(4) C148 0.112(6) 0.056(4) 0.039(3) 0.010(3) -0.012(4) -0.027(4) C149 0.085(5) 0.053(4) 0.035(3) 0.006(3) -0.010(3) -0.014(3) C150 0.100(6) 0.073(5) 0.073(5) 0.045(4) -0.031(4) -0.009(4) C151 0.088(5) 0.055(4) 0.045(3) 0.013(3) -0.008(3) -0.011(3) C152 0.148(7) 0.044(4) 0.057(4) 0.018(3) -0.023(5) -0.006(4) O86 0.155(6) 0.094(4) 0.194(7) 0.081(5) 0.016(6) 0.009(4) C153 0.093(5) 0.054(4) 0.041(3) 0.013(3) -0.007(3) -0.019(4) C154 0.088(5) 0.068(4) 0.046(4) -0.011(3) -0.002(4) 0.010(4) C155 0.092(5) 0.042(3) 0.058(4) -0.017(3) 0.004(4) -0.006(3) C156 0.084(5) 0.048(3) 0.045(3) -0.004(3) -0.006(3) -0.002(3) C157 0.087(5) 0.059(4) 0.052(4) -0.008(3) -0.009(4) 0.007(4) C158 0.102(6) 0.086(5) 0.032(3) -0.014(3) -0.007(3) -0.015(4) C159 0.134(6) 0.056(4) 0.047(4) 0.009(3) -0.016(4) -0.018(4) C160 0.106(6) 0.079(5) 0.037(3) 0.003(3) -0.017(4) -0.018(4) C161 0.106(6) 0.063(4) 0.035(3) 0.002(3) -0.014(3) -0.012(4) C162 0.093(5) 0.050(4) 0.092(5) 0.006(4) 0.014(4) -0.018(4) C163 0.118(6) 0.080(5) 0.137(7) 0.015(5) 0.002(6) -0.035(5) C164 0.107(6) 0.078(5) 0.195(8) 0.023(6) -0.025(6) -0.025(5) C165 0.108(6) 0.077(5) 0.206(9) -0.053(6) 0.026(6) -0.016(5) C166 0.137(7) 0.108(6) 0.128(7) -0.030(6) 0.030(6) -0.049(6) C167 0.136(8) 0.050(4) 0.087(6) -0.013(4) 0.027(5) -0.017(4) C168 0.083(5) 0.079(5) 0.041(3) -0.002(3) 0.002(3) 0.000(4) C169 0.105(6) 0.089(5) 0.044(4) 0.023(4) -0.011(4) -0.026(5) C170 0.120(6) 0.040(4) 0.078(5) -0.017(4) -0.020(4) 0.010(4) C171 0.119(6) 0.065(4) 0.050(4) -0.006(3) 0.018(4) 0.009(4) C172 0.095(6) 0.055(4) 0.107(6) 0.035(4) -0.011(5) 0.008(4) C173 0.111(6) 0.071(5) 0.060(4) -0.029(4) 0.017(4) 0.027(4) C174 0.094(6) 0.075(5) 0.053(4) -0.014(4) 0.007(4) -0.005(4) C175 0.118(6) 0.075(5) 0.024(3) 0.001(3) -0.007(3) -0.025(4) C176 0.150(7) 0.064(4) 0.043(4) -0.008(3) 0.025(4) -0.010(5) C177 0.112(6) 0.112(6) 0.047(4) -0.011(4) -0.022(4) 0.034(5) C178 0.147(7) 0.038(4) 0.078(5) -0.006(4) 0.029(5) 0.011(4) C179 0.094(6) 0.098(6) 0.051(4) -0.020(4) 0.010(4) -0.007(4) C180 0.105(6) 0.116(7) 0.041(4) 0.024(4) 0.007(4) 0.031(5) C181 0.094(5) 0.094(5) 0.037(3) 0.017(4) 0.013(4) 0.029(4) C182 0.090(6) 0.114(6) 0.041(4) -0.002(4) 0.012(4) 0.014(5) C183 0.097(5) 0.051(4) 0.074(5) -0.018(3) 0.031(4) -0.009(4) C184 0.126(7) 0.063(4) 0.059(4) 0.010(4) 0.024(4) -0.020(4) C185 0.118(6) 0.085(5) 0.046(4) 0.026(4) -0.001(4) -0.015(5) C186 0.109(6) 0.100(6) 0.036(4) -0.005(4) -0.009(4) -0.019(5) C187 0.095(6) 0.107(6) 0.043(4) -0.014(4) 0.003(4) -0.002(5) C188 0.136(7) 0.070(5) 0.053(4) -0.006(4) -0.020(4) -0.038(5) C189 0.116(7) 0.120(7) 0.047(4) 0.024(4) 0.001(4) -0.055(6) C190 0.134(7) 0.108(6) 0.052(4) 0.030(4) -0.006(5) -0.036(6) C191 0.149(8) 0.072(5) 0.042(4) -0.008(4) -0.019(4) -0.037(5) C192 0.118(7) 0.097(6) 0.051(4) 0.023(4) -0.010(4) -0.052(5) C193 0.169(9) 0.043(4) 0.094(6) -0.026(4) -0.044(6) 0.012(5) C194 0.156(8) 0.055(4) 0.064(5) -0.024(4) -0.014(5) 0.002(5) C195 0.103(6) 0.103(6) 0.036(4) 0.007(4) 0.005(4) -0.020(5) C196 0.110(7) 0.166(9) 0.044(4) 0.021(5) 0.010(4) 0.035(6) C197 0.126(7) 0.070(5) 0.087(5) 0.030(4) -0.021(5) 0.005(5) C198 0.170(9) 0.061(5) 0.100(6) -0.034(5) -0.023(6) -0.019(5) C199 0.083(6) 0.114(6) 0.062(5) -0.020(4) 0.005(4) 0.009(5) C200 0.185(10) 0.099(6) 0.052(4) 0.016(4) -0.003(5) -0.071(6) C201 0.118(8) 0.160(10) 0.062(5) -0.022(6) 0.021(5) -0.054(7) C202 0.173(9) 0.047(4) 0.101(6) -0.049(4) -0.030(6) 0.010(5) C203 0.082(6) 0.191(10) 0.051(4) -0.016(5) 0.000(5) 0.027(6) C204 0.158(8) 0.119(7) 0.090(6) -0.055(6) 0.003(6) -0.055(6) C205 0.138(8) 0.073(5) 0.116(7) -0.012(5) 0.057(6) 0.019(5) C206 0.107(7) 0.170(10) 0.063(5) -0.036(6) 0.024(5) -0.005(7) C207 0.142(7) 0.087(5) 0.088(5) -0.003(5) 0.017(5) -0.004(5) C208 0.178(8) 0.165(8) 0.057(5) -0.003(5) -0.001(5) -0.028(7) C209 0.139(7) 0.118(6) 0.078(5) 0.023(5) 0.001(5) -0.015(5) C210 0.132(6) 0.085(5) 0.105(6) -0.016(5) 0.042(5) -0.027(5) C211 0.142(7) 0.074(5) 0.090(5) -0.029(4) 0.000(5) -0.004(5) C212 0.188(7) 0.064(4) 0.060(4) -0.003(4) -0.020(5) -0.037(5) C213 0.219(9) 0.155(8) 0.103(6) -0.007(6) -0.012(7) -0.068(7) C214 0.165(10) 0.174(10) 0.056(5) 0.033(6) -0.004(6) -0.073(8) C215 0.216(12) 0.203(12) 0.059(5) 0.041(7) -0.012(7) -0.123(10) C216 0.191(12) 0.243(15) 0.064(6) 0.020(7) -0.006(7) -0.131(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0147 0.0070 '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' Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -2.8157 0.5450 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn13 O2 71.39(11) . 8_554 ? O4 Zn13 O1 92.92(13) 14_455 . ? O4 Zn13 O2 128.07(14) 14_455 8_554 ? O4 Zn13 O14 103.70(14) 14_455 . ? O4 Zn13 O24 101.41(13) 14_455 8_554 ? O14 Zn13 O1 90.69(13) . . ? O14 Zn13 O2 124.92(13) . 8_554 ? O24 Zn13 O1 163.81(12) 8_554 . ? O24 Zn13 O2 93.62(12) 8_554 8_554 ? O24 Zn13 O14 93.18(14) 8_554 . ? O10 Zn10 O9 70.88(12) . . ? O19 Zn10 O9 127.51(15) . . ? O19 Zn10 O10 93.99(14) . . ? O19 Zn10 O29 105.04(15) . . ? O19 Zn10 O34 101.66(14) . 14_455 ? O29 Zn10 O9 124.28(14) . . ? O29 Zn10 O10 90.32(14) . . ? O34 Zn10 O9 92.51(13) 14_455 . ? O34 Zn10 O10 162.10(13) 14_455 . ? O34 Zn10 O29 93.91(15) 14_455 . ? O23 Zn8 O13 90.05(13) . . ? O23 Zn8 O28 96.89(15) . . ? O23 Zn8 O33 138.85(14) . . ? O28 Zn8 O13 166.82(14) . . ? O28 Zn8 O33 91.87(14) . . ? O33 Zn8 O13 75.64(13) . . ? O46 Zn8 O13 92.06(15) . . ? O46 Zn8 O23 109.50(15) . . ? O46 Zn8 O28 96.13(16) . . ? O46 Zn8 O33 109.38(17) . . ? O24 Zn14 O16 73.53(13) . . ? O24 Zn14 O26 145.19(14) . . ? O26 Zn14 O16 88.55(13) . . ? O37 Zn14 O16 172.82(14) . . ? O37 Zn14 O24 102.22(14) . . ? O37 Zn14 O26 92.11(15) . . ? O43 Zn14 O16 88.99(14) . . ? O43 Zn14 O24 106.01(14) . . ? O43 Zn14 O26 103.17(14) . . ? O43 Zn14 O37 97.81(15) . . ? O5 Zn15 O16 90.17(13) . . ? O5 Zn15 O24 139.12(14) . . ? O5 Zn15 O48 97.51(15) . . ? O24 Zn15 O16 75.40(12) . . ? O24 Zn15 O48 92.61(14) . . ? O45 Zn15 O5 111.03(15) . . ? O45 Zn15 O16 92.66(15) . . ? O45 Zn15 O24 107.73(16) . . ? O45 Zn15 O48 93.47(17) . . ? O48 Zn15 O16 167.74(14) . . ? O12 Zn11 O7 90.96(13) . 14_455 ? O12 Zn11 O34 139.19(14) . . ? O31 Zn11 O7 92.25(14) . 14_455 ? O31 Zn11 O12 110.86(15) . . ? O31 Zn11 O34 107.87(16) . . ? O31 Zn11 O38 96.21(15) . 14_455 ? O34 Zn11 O7 75.04(13) . 14_455 ? O38 Zn11 O7 164.64(14) 14_455 14_455 ? O38 Zn11 O12 97.94(15) 14_455 . ? O38 Zn11 O34 90.14(14) 14_455 . ? O11 Zn9 O17 127.32(14) . 14_455 ? O11 Zn9 O20 93.14(14) . 14_455 ? O11 Zn9 O22 103.14(15) . 14_455 ? O11 Zn9 O33 101.21(15) . 14_455 ? O17 Zn9 O20 71.04(12) 14_455 14_455 ? O22 Zn9 O17 126.20(15) 14_455 14_455 ? O22 Zn9 O20 90.93(13) 14_455 14_455 ? O22 Zn9 O33 93.54(15) 14_455 14_455 ? O33 Zn9 O17 93.67(13) 14_455 14_455 ? O33 Zn9 O20 163.56(14) 14_455 14_455 ? O47 Zn4 O32 71.69(13) . . ? O53 Zn4 O32 165.96(14) . . ? O53 Zn4 O47 94.77(14) . . ? O58 Zn4 O32 90.52(15) 14 . ? O58 Zn4 O47 128.44(17) 14 . ? O58 Zn4 O53 95.36(15) 14 . ? O59 Zn4 O32 93.31(15) . . ? O59 Zn4 O47 127.19(15) . . ? O59 Zn4 O53 98.03(16) . . ? O59 Zn4 O58 101.06(16) . 14 ? O33 Zn7 O13 71.64(13) . . ? O33 Zn7 O41 143.83(15) . . ? O33 Zn7 O61 104.22(16) . . ? O33 Zn7 O73 105.28(17) . . ? O41 Zn7 O13 87.15(14) . . ? O41 Zn7 O73 93.14(17) . . ? O61 Zn7 O13 91.14(14) . . ? O61 Zn7 O41 105.18(16) . . ? O61 Zn7 O73 94.13(17) . . ? O73 Zn7 O13 174.45(16) . . ? O27 Zn12 O7 88.93(14) 14_455 14_455 ? O27 Zn12 O34 143.78(15) 14_455 . ? O34 Zn12 O7 72.10(14) . 14_455 ? O65 Zn12 O7 90.66(15) . 14_455 ? O65 Zn12 O27 105.23(15) . 14_455 ? O65 Zn12 O34 105.54(15) . . ? O65 Zn12 O78 96.26(18) . 14_455 ? O78 Zn12 O7 171.84(16) 14_455 14_455 ? O78 Zn12 O27 93.42(17) 14_455 14_455 ? O78 Zn12 O34 101.75(17) 14_455 . ? O44 Zn2 O50 71.12(14) 14 14 ? O63 Zn2 O44 90.31(15) . 14 ? O63 Zn2 O50 126.79(16) . 14 ? O67 Zn2 O44 162.03(15) . 14 ? O67 Zn2 O50 93.10(15) . 14 ? O67 Zn2 O63 92.60(16) . . ? O69 Zn2 O44 94.57(16) . 14 ? O69 Zn2 O50 131.61(14) . 14 ? O69 Zn2 O63 98.24(15) . . ? O69 Zn2 O67 102.54(17) . . ? O53 Zn5 O55 75.89(16) . . ? O53 Zn5 O60 146.40(15) . . ? O60 Zn5 O55 90.69(16) . . ? O74 Zn5 O53 94.87(17) . . ? O74 Zn5 O55 169.45(16) . . ? O74 Zn5 O60 94.50(17) . . ? O83 Zn5 O53 105.89(18) . . ? O83 Zn5 O55 91.32(17) . . ? O83 Zn5 O60 105.06(17) . . ? O83 Zn5 O74 96.18(18) . . ? O64 Zn3 O57 92.26(15) . 14 ? O64 Zn3 O80 96.50(16) . . ? O67 Zn3 O57 76.36(15) . 14 ? O67 Zn3 O64 134.97(16) . . ? O67 Zn3 O80 92.00(17) . . ? O75 Zn3 O57 88.90(18) . 14 ? O75 Zn3 O64 114.85(16) . . ? O75 Zn3 O67 108.42(17) . . ? O75 Zn3 O80 94.35(19) . . ? O80 Zn3 O57 168.34(16) . 14 ? O62 Zn1 O57 87.35(14) . 14 ? O62 Zn1 O81 94.04(17) . . ? O67 Zn1 O57 70.26(13) . 14 ? O67 Zn1 O62 144.32(17) . . ? O67 Zn1 O81 104.79(16) . . ? O72 Zn1 O57 90.82(16) . 14 ? O72 Zn1 O62 103.04(17) . . ? O72 Zn1 O67 104.64(18) . . ? O72 Zn1 O81 96.24(18) . . ? O81 Zn1 O57 172.29(17) . 14 ? O53 Zn6 O55 71.29(14) . . ? O53 Zn6 O77 140.03(16) . 14 ? O53 Zn6 O84 105.8(2) . . ? O53 Zn6 O85 101.72(18) . 14 ? O77 Zn6 O55 88.10(16) 14 . ? O84 Zn6 O55 89.6(2) . . ? O84 Zn6 O77 107.92(19) . 14 ? O84 Zn6 O85 95.9(2) . 14 ? O85 Zn6 O55 172.15(17) 14 . ? O85 Zn6 O77 95.5(2) 14 14 ? O1 Al3 O1 156.0(3) 8_554 . ? O1 Al3 O2 86.20(14) . . ? O1 Al3 O2 86.21(14) 8_554 8_554 ? O1 Al3 O2 79.61(13) . 8_554 ? O1 Al3 O2 79.61(13) 8_554 . ? O1 Al3 O3 90.71(11) 8_554 14_455 ? O1 Al3 O3 108.25(12) 8_554 . ? O1 Al3 O3 90.72(11) . . ? O1 Al3 O3 108.25(12) . 14_455 ? O2 Al3 O2 107.3(2) 8_554 . ? O3 Al3 O2 163.19(16) 14_455 8_554 ? O3 Al3 O2 163.19(16) . . ? O3 Al3 O2 88.35(14) 14_455 . ? O3 Al3 O2 88.35(14) . 8_554 ? O3 Al3 O3 76.9(2) 14_455 . ? O5 Al1 O5 171.6(2) 11_454 . ? O5 Al1 O15 84.90(15) 11_454 . ? O5 Al1 O15 89.13(15) . . ? O5 Al1 O15 84.90(15) . 11_454 ? O5 Al1 O15 89.13(15) 11_454 11_454 ? O6 Al1 O5 95.96(16) . . ? O6 Al1 O5 90.12(15) . 11_454 ? O6 Al1 O5 95.96(16) 11_454 11_454 ? O6 Al1 O5 90.12(15) 11_454 . ? O6 Al1 O6 87.9(2) . 11_454 ? O6 Al1 O15 174.84(17) 11_454 11_454 ? O6 Al1 O15 91.28(14) . 11_454 ? O6 Al1 O15 91.27(14) 11_454 . ? O6 Al1 O15 174.85(16) . . ? O15 Al1 O15 90.0(2) 11_454 . ? O8 Al5 O9 88.52(15) . . ? O8 Al5 O17 162.64(15) . . ? O9 Al5 O17 107.35(17) . . ? O10 Al5 O8 90.32(13) . . ? O10 Al5 O9 79.51(15) . . ? O10 Al5 O17 85.87(15) . . ? O10 Al5 O18 106.57(12) . . ? O10 Al5 O20 156.1(2) . . ? O18 Al5 O8 76.95(16) . . ? O18 Al5 O9 164.13(17) . . ? O18 Al5 O17 87.91(15) . . ? O20 Al5 O8 108.74(14) . . ? O20 Al5 O9 86.52(14) . . ? O20 Al5 O17 79.88(15) . . ? O20 Al5 O18 92.07(13) . . ? O23 Al4 O23 172.1(2) 14_455 . ? O23 Al4 O36 89.31(16) 14_455 14_455 ? O23 Al4 O36 85.15(15) 14_455 . ? O23 Al4 O36 85.15(15) . 14_455 ? O23 Al4 O36 89.31(16) . . ? O30 Al4 O23 90.54(16) . 14_455 ? O30 Al4 O23 95.26(16) 14_455 14_455 ? O30 Al4 O23 95.25(16) . . ? O30 Al4 O23 90.53(16) 14_455 . ? O30 Al4 O30 86.0(2) 14_455 . ? O30 Al4 O36 91.62(13) 14_455 . ? O30 Al4 O36 91.62(13) . 14_455 ? O30 Al4 O36 174.87(18) . . ? O30 Al4 O36 174.86(18) 14_455 14_455 ? O36 Al4 O36 91.1(2) . 14_455 ? O12 Al10 O12 172.5(2) 14_455 . ? O12 Al10 O40 88.83(15) 14_455 14_455 ? O12 Al10 O40 85.82(15) . 14_455 ? O12 Al10 O40 85.81(15) 14_455 . ? O12 Al10 O40 88.84(15) . . ? O21 Al10 O12 94.83(16) 14_455 . ? O21 Al10 O12 90.58(16) 14_455 14_455 ? O21 Al10 O12 90.56(16) . . ? O21 Al10 O12 94.84(16) . 14_455 ? O21 Al10 O21 88.0(2) 14_455 . ? O21 Al10 O40 91.54(15) . . ? O21 Al10 O40 91.54(15) 14_455 14_455 ? O21 Al10 O40 176.30(16) . 14_455 ? O21 Al10 O40 176.30(17) 14_455 . ? O40 Al10 O40 89.2(2) 14_455 . ? O25 Al2 O25 90.9(2) . 8_554 ? O26 Al2 O25 87.58(15) 8_554 8_554 ? O26 Al2 O25 86.86(15) 8_554 . ? O26 Al2 O25 86.87(15) . 8_554 ? O26 Al2 O25 87.57(15) . . ? O26 Al2 O26 172.1(3) 8_554 . ? O26 Al2 O35 92.75(15) 8_554 8_554 ? O26 Al2 O35 92.97(16) . 8_554 ? O26 Al2 O35 92.98(16) 8_554 . ? O26 Al2 O35 92.75(15) . . ? O35 Al2 O25 178.35(19) 8_554 8_554 ? O35 Al2 O25 90.72(15) . 8_554 ? O35 Al2 O25 90.71(15) 8_554 . ? O35 Al2 O25 178.35(19) . . ? O35 Al2 O35 87.7(2) . 8_554 ? O27 Al6 O39 87.14(17) . . ? O27 Al6 O42 86.73(16) . . ? O39 Al6 O42 90.96(17) . . ? O41 Al6 O27 171.1(2) . . ? O41 Al6 O39 86.31(17) . . ? O41 Al6 O42 87.40(16) . . ? O41 Al6 O54 91.81(17) . . ? O49 Al6 O27 93.32(18) . . ? O49 Al6 O39 178.6(2) . . ? O49 Al6 O41 93.38(18) . . ? O49 Al6 O42 90.42(18) . . ? O49 Al6 O54 87.9(2) . . ? O54 Al6 O27 94.26(17) . . ? O54 Al6 O39 90.69(18) . . ? O54 Al6 O42 178.1(2) . . ? O32 Al8 O44 153.99(18) . . ? O32 Al8 O47 78.90(16) . . ? O32 Al8 O50 86.35(17) . . ? O32 Al8 O51 110.51(16) . 14 ? O32 Al8 O51 90.25(17) . . ? O44 Al8 O47 84.98(16) . . ? O44 Al8 O50 79.56(17) . . ? O44 Al8 O51 91.05(16) . 14 ? O50 Al8 O47 108.54(17) . . ? O51 Al8 O44 109.48(17) . . ? O51 Al8 O47 161.22(19) 14 . ? O51 Al8 O47 87.69(17) . . ? O51 Al8 O50 88.68(18) 14 . ? O51 Al8 O50 162.39(17) . . ? O51 Al8 O51 76.3(2) . 14 ? O56 Al7 O70 91.79(17) . . ? O62 Al7 O56 87.99(18) . . ? O62 Al7 O70 85.79(18) . . ? O77 Al7 O56 86.52(19) . . ? O77 Al7 O62 171.22(19) . . ? O77 Al7 O70 87.54(19) . . ? O79 Al7 O56 90.21(18) . . ? O79 Al7 O62 93.1(2) . . ? O79 Al7 O70 177.7(2) . . ? O79 Al7 O77 93.8(2) . . ? O79 Al7 O82 88.71(19) . . ? O82 Al7 O56 178.9(2) . . ? O82 Al7 O62 91.9(2) . . ? O82 Al7 O70 89.28(18) . . ? O82 Al7 O77 93.7(2) . . ? O60 Al9 O52 84.11(17) . . ? O60 Al9 O64 171.1(2) . . ? O60 Al9 O71 89.58(17) . . ? O64 Al9 O52 88.39(17) . . ? O64 Al9 O71 85.63(17) . . ? O66 Al9 O52 92.07(18) . . ? O66 Al9 O60 93.53(18) . . ? O66 Al9 O64 91.47(18) . . ? O66 Al9 O68 87.64(19) . . ? O66 Al9 O71 176.6(2) . . ? O68 Al9 O52 175.0(2) . . ? O68 Al9 O60 90.88(19) . . ? O68 Al9 O64 96.65(19) . . ? O68 Al9 O71 90.84(18) . . ? O71 Al9 O52 89.71(18) . . ? Al3 O1 Zn13 107.93(14) . . ? C6 O1 Zn13 116.6(3) . . ? C6 O1 Al3 129.3(3) . . ? Al3 O2 Zn13 100.55(13) . 8_554 ? C4 O2 Zn13 128.2(3) . 8_554 ? C4 O2 Al3 131.0(3) . . ? Al3 O3 Al3 103.1(2) 11_454 . ? Al3 O3 Al3 103.1(2) 14_455 . ? Al3 O3 Al3 0.00(9) 11_454 14_455 ? Al3 O3 H3 128.5 14_455 . ? Al3 O3 H3 128.5 11_454 . ? Al3 O3 H3 128.5 . . ? C10 O4 Zn13 114.0(3) . 14_455 ? Al1 O5 Zn15 114.52(15) . . ? C17 O5 Zn15 124.8(3) . . ? C17 O5 Al1 120.6(3) . . ? C33 O6 Al1 134.8(4) . . ? Zn11 O7 Zn12 86.07(12) 14_455 14_455 ? C16 O7 Zn11 124.2(3) . 14_455 ? C16 O7 Zn12 116.8(3) . 14_455 ? Al5 O8 Al5 103.0(2) 14_455 . ? Al5 O8 H8 128.5 14_455 . ? Al5 O8 H8 128.5 . . ? Al5 O9 Zn10 100.87(13) . . ? C16 O9 Zn10 127.2(3) . . ? C16 O9 Al5 131.6(3) . . ? Al5 O10 Zn10 108.23(15) . . ? C2 O10 Zn10 117.9(3) . . ? C2 O10 Al5 128.7(3) . . ? C72 O11 Zn9 114.4(3) . . ? Al10 O12 Zn11 114.62(15) . . ? C23 O12 Zn11 125.1(3) . . ? C23 O12 Al10 120.3(3) . . ? Zn8 O13 Zn7 83.91(11) . . ? C11 O13 Zn8 124.6(4) . . ? C11 O13 Zn7 117.4(3) . . ? C54 O14 Zn13 108.1(3) . . ? C10 O15 Al1 126.3(3) . . ? Zn15 O16 Zn14 84.44(11) . . ? C4 O16 Zn14 117.3(3) . . ? C4 O16 Zn15 122.9(3) . . ? Al5 O17 Zn9 101.78(15) . 14_455 ? C11 O17 Zn9 127.3(3) . 14_455 ? C11 O17 Al5 130.6(3) . . ? Al5 O18 Al5 103.1(2) . 14_455 ? Al5 O18 H18 128.4 14_455 . ? Al5 O18 H18 128.4 . . ? C19 O19 Zn10 115.4(3) . . ? Al5 O20 Zn9 106.82(16) . 14_455 ? C25 O20 Zn9 115.8(3) . 14_455 ? C25 O20 Al5 130.2(3) . . ? C9 O21 Al10 135.4(4) . . ? C57 O22 Zn9 107.7(3) . 14_455 ? Al4 O23 Zn8 114.52(15) . . ? C58 O23 Zn8 125.6(4) . . ? C58 O23 Al4 119.8(3) . . ? Zn13 O24 H24 104.9 8_554 . ? Zn14 O24 Zn13 110.13(14) . 8_554 ? Zn14 O24 H24 116.2 . . ? Zn15 O24 Zn13 111.71(17) . 8_554 ? Zn15 O24 Zn14 99.61(14) . . ? Zn15 O24 H24 114.5 . . ? C54 O25 Al2 127.2(3) . . ? Al2 O26 Zn14 109.71(15) . . ? C37 O26 Zn14 125.0(3) . . ? C37 O26 Al2 123.1(3) . . ? Al6 O27 Zn12 109.83(17) . 14_455 ? C61 O27 Zn12 126.3(3) . 14_455 ? C61 O27 Al6 122.4(3) . . ? C20 O28 Zn8 129.2(3) . . ? C95 O29 Zn10 109.2(3) . . ? C20 O30 Al4 136.2(4) . . ? C111 O31 Zn11 128.6(4) . . ? Al8 O32 Zn4 107.86(17) . . ? C76 O32 Zn4 116.9(3) . . ? C76 O32 Al8 128.2(4) . . ? Zn8 O33 Zn9 112.09(17) . 14_455 ? Zn8 O33 H33 114.1 . . ? Zn9 O33 H33 104.3 14_455 . ? Zn7 O33 Zn8 100.23(15) . . ? Zn7 O33 Zn9 111.08(16) . 14_455 ? Zn7 O33 H33 115.3 . . ? Zn10 O34 Zn11 111.75(19) 14_455 . ? Zn10 O34 H34 104.0 14_455 . ? Zn11 O34 H34 115.4 . . ? Zn12 O34 Zn10 111.31(15) . 14_455 ? Zn12 O34 Zn11 99.21(14) . . ? Zn12 O34 H34 115.5 . . ? C67 O35 Al2 131.0(4) . . ? C72 O36 Al4 125.4(3) . . ? C67 O37 Zn14 130.7(3) . . ? C9 O38 Zn11 127.7(4) . 14_455 ? C57 O39 Al6 128.0(4) . . ? C19 O40 Al10 126.3(3) . . ? Al6 O41 Zn7 109.32(19) . . ? C79 O41 Zn7 124.5(3) . . ? C79 O41 Al6 123.6(3) . . ? C95 O42 Al6 126.1(4) . . ? C87 O43 Zn14 131.5(4) . . ? Al8 O44 Zn2 107.80(17) . 14 ? C93 O44 Zn2 118.9(3) . 14 ? C93 O44 Al8 129.4(4) . . ? C87 O45 Zn15 128.3(3) . . ? C109 O46 Zn8 127.0(4) . . ? Al8 O47 Zn4 101.49(15) . . ? C51 O47 Zn4 127.0(4) . . ? C51 O47 Al8 131.2(3) . . ? C33 O48 Zn15 128.7(4) . . ? C144 O49 Al6 133.1(5) . . ? Al8 O50 Zn2 100.59(15) . 14 ? C56 O50 Zn2 128.0(4) . 14 ? C56 O50 Al8 131.3(4) . . ? Al8 O51 Al8 103.7(2) . 14 ? Al8 O51 H51 128.3 . . ? Al8 O51 H51 128.0 14 . ? C78 O52 Al9 124.5(4) . . ? Zn4 O53 H53A 106.6 . . ? Zn5 O53 Zn4 109.15(16) . . ? Zn5 O53 H53A 114.6 . . ? Zn6 O53 Zn4 111.3(2) . . ? Zn6 O53 Zn5 102.26(16) . . ? Zn6 O53 H53A 113.0 . . ? C127 O54 Al6 132.3(4) . . ? Zn5 O55 Zn6 84.02(13) . . ? C51 O55 Zn5 126.7(4) . . ? C51 O55 Zn6 113.7(4) . . ? C100 O56 Al7 126.6(4) . . ? Zn3 O57 Zn1 83.32(13) 14 14 ? C56 O57 Zn3 124.1(4) . 14 ? C56 O57 Zn1 115.8(3) . 14 ? C100 O58 Zn4 106.7(3) . 14 ? C78 O59 Zn4 116.4(4) . . ? Al9 O60 Zn5 112.92(17) . . ? C135 O60 Zn5 123.1(4) . . ? C135 O60 Al9 122.7(3) . . ? C109 O61 Zn7 131.6(4) . . ? Al7 O62 Zn1 108.88(19) . . ? C119 O62 Zn1 126.1(4) . . ? C119 O62 Al7 122.5(4) . . ? C129 O63 Zn2 107.4(3) . . ? Al9 O64 Zn3 115.51(17) . . ? C101 O64 Zn3 124.0(3) . . ? C101 O64 Al9 120.4(3) . . ? C111 O65 Zn12 130.8(4) . . ? C116 O66 Al9 134.6(5) . . ? Zn2 O67 H67 104.2 . . ? Zn3 O67 Zn2 112.98(17) . . ? Zn3 O67 H67 112.6 . . ? Zn1 O67 Zn2 110.41(19) . . ? Zn1 O67 Zn3 101.96(16) . . ? Zn1 O67 H67 115.1 . . ? C97 O68 Al9 138.3(4) . . ? C104 O69 Zn2 113.0(3) . . ? C129 O70 Al7 126.4(4) . . ? C104 O71 Al9 125.3(4) . . ? C125 O72 Zn1 130.9(4) . . ? C127 O73 Zn7 127.9(4) . . ? C116 O74 Zn5 130.3(4) . . ? C125 O75 Zn3 128.5(4) . . ? C207 O76 H76 109.5 . . ? Al7 O77 Zn6 110.94(19) . 14 ? C153 O77 Zn6 126.8(4) . 14 ? C153 O77 Al7 121.6(4) . . ? C144 O78 Zn12 130.5(4) . 14_455 ? C98 O79 Al7 131.7(5) . . ? C97 O80 Zn3 131.0(4) . . ? C139 O81 Zn1 127.2(4) . . ? C139 O82 Al7 133.2(4) . . ? C140 O83 Zn5 128.0(5) . . ? C140 O84 Zn6 131.5(5) . . ? C98 O85 Zn6 127.9(5) . 14 ? C36 C1 C18 118.6(4) . . ? C41 C1 C18 118.6(4) . . ? C41 C1 C36 122.9(5) . . ? O10 C2 C7 120.6(4) . . ? O10 C2 C21 119.5(4) . . ? C21 C2 C7 119.7(4) . . ? C6 C3 C4 122.4(4) . . ? C41 C3 C4 118.7(4) . . ? C41 C3 C6 118.8(4) . . ? O2 C4 C3 120.4(4) . . ? O16 C4 O2 120.7(4) . . ? O16 C4 C3 118.9(4) . . ? C14 C5 C59 118.5(5) . . ? C32 C5 C14 118.7(5) . . ? C32 C5 C59 122.8(5) . . ? O1 C6 C3 120.2(4) . . ? O1 C6 C12 120.0(4) . . ? C12 C6 C3 119.4(4) . . ? C2 C7 C11 122.1(4) . . ? C35 C7 C2 119.5(4) . . ? C35 C7 C11 118.4(4) . . ? C25 C8 C16 122.5(4) . . ? C60 C8 C16 117.8(5) . . ? C60 C8 C25 119.5(5) . . ? O21 C9 O38 126.3(5) . . ? O21 C9 C150 116.3(6) . . ? O38 C9 C150 117.3(6) . . ? O4 C10 O15 120.6(5) . . ? O4 C10 C13 120.2(4) . . ? O15 C10 C13 119.2(5) . . ? O13 C11 O17 120.8(4) . . ? O13 C11 C7 119.2(5) . . ? O17 C11 C7 120.0(4) . . ? C6 C12 H12 118.9 . . ? C6 C12 C18 122.3(5) . . ? C18 C12 H12 118.9 . . ? C17 C13 C10 123.6(4) . . ? C28 C13 C10 117.2(5) . . ? C28 C13 C17 119.2(5) . . ? C5 C14 C53 119.4(5) . . ? C5 C14 C65 118.9(5) . . ? C53 C14 C65 121.7(5) . . ? C23 C15 C19 124.0(4) . . ? C43 C15 C19 117.3(5) . . ? C43 C15 C23 118.7(5) . . ? O7 C16 O9 121.4(5) . . ? O7 C16 C8 118.9(4) . . ? O9 C16 C8 119.6(5) . . ? O5 C17 C13 119.9(4) . . ? C29 C17 O5 119.9(5) . . ? C29 C17 C13 120.2(4) . . ? C12 C18 C1 118.7(4) . . ? C12 C18 C84 122.7(5) . . ? C84 C18 C1 118.6(4) . . ? O19 C19 O40 119.5(5) . . ? O19 C19 C15 121.3(4) . . ? O40 C19 C15 119.2(5) . . ? O28 C20 O30 125.1(5) . . ? O28 C20 C92 118.1(5) . . ? O30 C20 C92 116.7(6) . . ? C2 C21 H21 119.4 . . ? C2 C21 C39 121.2(4) . . ? C39 C21 H21 119.4 . . ? C35 C22 C39 118.8(4) . . ? C35 C22 C45 122.4(5) . . ? C45 C22 C39 118.7(4) . . ? O12 C23 C15 119.8(4) . . ? C34 C23 O12 119.5(5) . . ? C34 C23 C15 120.7(5) . . ? C42 C24 C34 119.4(5) . . ? C82 C24 C34 122.4(6) . . ? C82 C24 C42 118.2(5) . . ? O20 C25 C8 120.4(4) . . ? O20 C25 C74 120.1(4) . . ? C74 C25 C8 119.2(4) . . ? C31 C26 C48 118.5(5) . . ? C60 C26 C31 123.3(5) . . ? C60 C26 C48 118.0(4) . . ? C32 C27 C58 118.9(5) . . ? C32 C27 C72 118.1(5) . . ? C58 C27 C72 123.0(4) . . ? C13 C28 H28 119.3 . . ? C13 C28 C46 121.4(5) . . ? C46 C28 H28 119.3 . . ? C17 C29 H29 119.7 . . ? C17 C29 C30 120.6(5) . . ? C30 C29 H29 119.7 . . ? C29 C30 C46 119.8(5) . . ? C29 C30 C80 122.3(5) . . ? C46 C30 C80 117.9(5) . . ? C26 C31 H31 119.4 . . ? C44 C31 C26 121.2(5) . . ? C44 C31 H31 119.4 . . ? C5 C32 H32 119.1 . . ? C27 C32 C5 121.7(5) . . ? C27 C32 H32 119.1 . . ? O6 C33 C103 115.3(6) . . ? O48 C33 O6 125.9(5) . . ? O48 C33 C103 118.8(6) . . ? C23 C34 C24 120.7(5) . . ? C23 C34 H34A 119.7 . . ? C24 C34 H34A 119.7 . . ? C7 C35 H35 119.1 . . ? C22 C35 C7 121.8(5) . . ? C22 C35 H35 119.1 . . ? C1 C36 H36 119.5 . . ? C91 C36 C1 121.1(5) . . ? C91 C36 H36 119.5 . . ? O26 C37 C40 119.5(4) . . ? C52 C37 O26 120.4(4) . . ? C52 C37 C40 120.1(5) . . ? C48 C38 H38 119.6 . . ? C63 C38 H38 119.6 . . ? C63 C38 C48 120.9(5) . . ? C21 C39 C22 119.0(4) . . ? C21 C39 C50 122.6(4) . . ? C50 C39 C22 118.4(4) . . ? C37 C40 C54 122.0(4) . . ? C49 C40 C37 118.6(5) . . ? C49 C40 C54 119.0(5) . . ? C1 C41 H41 118.9 . . ? C3 C41 C1 122.2(4) . . ? C3 C41 H41 118.9 . . ? C43 C42 C24 119.0(5) . . ? C43 C42 C89 122.1(6) . . ? C89 C42 C24 118.9(5) . . ? C15 C43 H43 119.2 . . ? C42 C43 C15 121.5(5) . . ? C42 C43 H43 119.2 . . ? C31 C44 H44 119.4 . . ? C31 C44 C63 121.1(5) . . ? C63 C44 H44 119.4 . . ? C22 C45 H45 119.5 . . ? C73 C45 C22 121.0(5) . . ? C73 C45 H45 119.5 . . ? C28 C46 C30 118.6(4) . . ? C28 C46 C96 121.4(5) . . ? C30 C46 C96 119.9(5) . . ? C71 C47 C99 122.5(5) . . ? C132 C47 C71 118.5(5) . . ? C132 C47 C99 118.9(5) . . ? C38 C48 C26 118.5(4) . . ? C38 C48 C74 121.9(5) . . ? C74 C48 C26 119.5(4) . . ? C40 C49 H49 118.7 . . ? C40 C49 C62 122.6(5) . . ? C62 C49 H49 118.7 . . ? C39 C50 H50 119.7 . . ? C55 C50 C39 120.6(5) . . ? C55 C50 H50 119.7 . . ? O47 C51 C77 119.5(5) . . ? O55 C51 O47 120.9(5) . . ? O55 C51 C77 119.5(5) . . ? C37 C52 H52 119.5 . . ? C37 C52 C69 121.0(5) . . ? C69 C52 H52 119.5 . . ? C14 C53 H53 120.4 . . ? C88 C53 C14 119.2(6) . . ? C88 C53 H53 120.4 . . ? O14 C54 O25 120.9(5) . . ? O14 C54 C40 119.4(4) . . ? O25 C54 C40 119.7(5) . . ? C50 C55 H55 119.4 . . ? C50 C55 C73 121.2(5) . . ? C73 C55 H55 119.4 . . ? O50 C56 C70 120.0(6) . . ? O57 C56 O50 121.5(5) . . ? O57 C56 C70 118.6(5) . . ? O22 C57 O39 121.2(5) . . ? O22 C57 C64 121.0(5) . . ? O39 C57 C64 117.7(6) . . ? O23 C58 C27 119.2(5) . . ? C65 C58 O23 120.8(5) . . ? C65 C58 C27 120.0(5) . . ? C5 C59 H59 119.6 . . ? C83 C59 C5 120.8(6) . . ? C83 C59 H59 119.6 . . ? C8 C60 C26 122.5(5) . . ? C8 C60 H60 118.8 . . ? C26 C60 H60 118.8 . . ? O27 C61 C64 119.7(5) . . ? O27 C61 C143 119.4(5) . . ? C143 C61 C64 120.9(5) . . ? C49 C62 C69 118.0(5) . . ? C49 C62 C121 123.1(5) . . ? C69 C62 C121 118.8(5) . . ? C38 C63 C44 119.7(5) . . ? C38 C63 H63 120.2 . . ? C44 C63 H63 120.2 . . ? C61 C64 C57 123.6(5) . . ? C124 C64 C57 116.9(5) . . ? C124 C64 C61 119.3(5) . . ? C14 C65 H65 119.2 . . ? C58 C65 C14 121.7(5) . . ? C58 C65 H65 119.2 . . ? C84 C66 H66 119.5 . . ? C84 C66 C91 121.0(5) . . ? C91 C66 H66 119.5 . . ? O35 C67 C183 116.5(5) . . ? O37 C67 O35 124.9(5) . . ? O37 C67 C183 118.6(5) . . ? C71 C68 C79 119.2(5) . . ? C71 C68 C95 118.2(5) . . ? C79 C68 C95 122.2(5) . . ? C62 C69 C52 119.5(5) . . ? C62 C69 C130 118.5(5) . . ? C130 C69 C52 122.0(5) . . ? C76 C70 C56 122.4(5) . . ? C76 C70 C133 119.8(5) . . ? C133 C70 C56 117.9(6) . . ? C47 C71 H71 119.1 . . ? C68 C71 C47 121.7(5) . . ? C68 C71 H71 119.1 . . ? O11 C72 O36 119.7(5) . . ? O11 C72 C27 119.8(4) . . ? O36 C72 C27 120.4(5) . . ? C45 C73 C55 120.0(5) . . ? C45 C73 H73 120.0 . . ? C55 C73 H73 120.0 . . ? C25 C74 C48 121.2(5) . . ? C25 C74 H74 119.4 . . ? C48 C74 H74 119.4 . . ? C89 C75 H75 119.9 . . ? C89 C75 C122 120.1(5) . . ? C122 C75 H75 119.9 . . ? C70 C76 O32 120.8(5) . . ? C70 C76 C86 121.1(5) . . ? C86 C76 O32 117.8(6) . . ? C93 C77 C51 122.5(5) . . ? C134 C77 C51 118.2(5) . . ? C134 C77 C93 119.2(5) . . ? O52 C78 C81 121.0(5) . . ? O59 C78 O52 119.0(5) . . ? O59 C78 C81 120.0(5) . . ? O41 C79 C68 119.9(5) . . ? C105 C79 O41 119.8(5) . . ? C105 C79 C68 120.3(5) . . ? C30 C80 H80 119.7 . . ? C115 C80 C30 120.7(6) . . ? C115 C80 H80 119.7 . . ? C101 C81 C78 122.8(5) . . ? C112 C81 C78 117.2(5) . . ? C112 C81 C101 120.0(6) . . ? C24 C82 H82 119.3 . . ? C122 C82 C24 121.3(6) . . ? C122 C82 H82 119.3 . . ? C59 C83 H83 119.8 . . ? C59 C83 C88 120.3(5) . . ? C88 C83 H83 119.8 . . ? C18 C84 H84 119.8 . . ? C66 C84 C18 120.4(5) . . ? C66 C84 H84 119.8 . . ? C86 C85 C94 122.5(6) . . ? C102 C85 C86 119.7(5) . . ? C102 C85 C94 117.8(5) . . ? C76 C86 C85 119.9(6) . . ? C76 C86 H86 120.1 . . ? C85 C86 H86 120.1 . . ? O43 C87 C172 117.9(6) . . ? O45 C87 O43 124.9(5) . . ? O45 C87 C172 117.2(5) . . ? C53 C88 C83 121.7(6) . . ? C53 C88 H88 119.2 . . ? C83 C88 H88 119.2 . . ? C42 C89 H89 119.5 . . ? C75 C89 C42 121.0(6) . . ? C75 C89 H89 119.5 . . ? C108 C90 C137 120.7(6) . . ? C108 C90 C178 116.8(7) . . ? C178 C90 C137 122.4(7) . . ? C36 C91 C66 120.3(5) . . ? C36 C91 H91 119.8 . . ? C66 C91 H91 119.8 . . ? C20 C92 H92A 108.6 . . ? C20 C92 H92B 110.4 . . ? C20 C92 H92C 109.7 . . ? H92A C92 H92B 109.4 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.3 . . ? O44 C93 C77 120.3(4) . . ? C107 C93 O44 119.0(5) . . ? C107 C93 C77 120.5(5) . . ? C85 C94 H94 118.7 . . ? C118 C94 C85 122.6(6) . . ? C118 C94 H94 118.7 . . ? O29 C95 O42 119.7(5) . . ? O29 C95 C68 119.2(5) . . ? O42 C95 C68 120.9(5) . . ? C46 C96 H96 119.8 . . ? C145 C96 C46 120.4(6) . . ? C145 C96 H96 119.8 . . ? O68 C97 C177 116.8(6) . . ? O80 C97 O68 123.6(6) . . ? O80 C97 C177 119.6(6) . . ? O79 C98 C198 113.0(8) . . ? O85 C98 O79 126.4(7) . . ? O85 C98 C198 120.6(8) . . ? C47 C99 H99 119.2 . . ? C146 C99 C47 121.6(6) . . ? C146 C99 H99 119.2 . . ? O56 C100 C128 121.7(5) . . ? O58 C100 O56 118.6(5) . . ? O58 C100 C128 119.7(5) . . ? O64 C101 C81 121.0(5) . . ? O64 C101 C106 119.8(5) . . ? C106 C101 C81 119.2(5) . . ? C85 C102 C126 119.4(5) . . ? C85 C102 C133 119.3(5) . . ? C126 C102 C133 121.4(6) . . ? C33 C103 H10A 109.1 . . ? C33 C103 H10B 109.6 . . ? C33 C103 H10C 109.9 . . ? H10A C103 H10B 109.4 . . ? H10A C103 H10C 109.4 . . ? H10B C103 H10C 109.4 . . ? O69 C104 O71 118.4(5) . . ? O69 C104 C110 120.0(5) . . ? O71 C104 C110 121.5(5) . . ? C79 C105 H105 119.3 . . ? C79 C105 C132 121.4(5) . . ? C132 C105 H105 119.3 . . ? C101 C106 H106 119.7 . . ? C101 C106 C113 120.6(6) . . ? C113 C106 H106 119.7 . . ? C93 C107 H107 120.0 . . ? C93 C107 C138 120.1(6) . . ? C138 C107 H107 120.0 . . ? C90 C108 H108 118.2 . . ? C90 C108 C152 123.6(7) . . ? C152 C108 H108 118.2 . . ? O46 C109 C179 116.8(6) . . ? O61 C109 O46 125.9(6) . . ? O61 C109 C179 117.4(7) . . ? C135 C110 C104 123.4(5) . . ? C149 C110 C104 116.9(5) . . ? C149 C110 C135 119.7(5) . . ? O31 C111 O65 125.6(6) . . ? O31 C111 C185 119.3(6) . . ? O65 C111 C185 115.0(6) . . ? C81 C112 H112 118.7 . . ? C81 C112 C142 122.6(6) . . ? C142 C112 H112 118.7 . . ? C142 C113 C106 119.3(6) . . ? C168 C113 C106 121.7(6) . . ? C168 C113 C142 119.0(5) . . ? C121 C114 H114 119.7 . . ? C121 C114 C136 120.6(5) . . ? C136 C114 H114 119.7 . . ? C80 C115 H115 119.5 . . ? C80 C115 C145 121.0(6) . . ? C145 C115 H115 119.5 . . ? O66 C116 O74 124.1(6) . . ? O66 C116 C184 116.2(7) . . ? O74 C116 C184 119.7(6) . . ? C134 C117 C158 121.7(6) . . ? C138 C117 C134 118.6(5) . . ? C138 C117 C158 119.7(6) . . ? C94 C118 H118 120.0 . . ? C94 C118 C147 119.9(6) . . ? C147 C118 H118 120.0 . . ? O62 C119 C128 120.0(6) . . ? C157 C119 O62 119.8(6) . . ? C157 C119 C128 120.2(6) . . ? C124 C120 C155 118.2(5) . . ? C124 C120 C170 122.8(6) . . ? C155 C120 C170 119.0(6) . . ? C62 C121 H121 119.5 . . ? C114 C121 C62 121.0(6) . . ? C114 C121 H121 119.5 . . ? C75 C122 H122 119.8 . . ? C82 C122 C75 120.5(6) . . ? C82 C122 H122 119.8 . . ? C151 C123 C129 116.6(5) . . ? C151 C123 C153 120.5(6) . . ? C153 C123 C129 122.4(5) . . ? C64 C124 C120 121.7(6) . . ? C64 C124 H124 119.1 . . ? C120 C124 H124 119.1 . . ? O72 C125 O75 125.5(6) . . ? O72 C125 C205 118.6(6) . . ? O75 C125 C205 115.9(7) . . ? C102 C126 H126 119.4 . . ? C147 C126 C102 121.1(7) . . ? C147 C126 H126 119.4 . . ? O54 C127 C200 115.5(6) . . ? O73 C127 O54 125.4(6) . . ? O73 C127 C200 119.0(6) . . ? C119 C128 C100 121.7(5) . . ? C156 C128 C100 119.3(6) . . ? C156 C128 C119 118.8(6) . . ? O63 C129 O70 120.0(5) . . ? O63 C129 C123 121.0(5) . . ? O70 C129 C123 119.0(5) . . ? C69 C130 H130 119.4 . . ? C136 C130 C69 121.1(6) . . ? C136 C130 H130 119.4 . . ? C141 C131 C148 119.1(6) . . ? C141 C131 C188 118.8(6) . . ? C188 C131 C148 122.0(6) . . ? C47 C132 C105 118.9(5) . . ? C47 C132 C171 118.3(6) . . ? C171 C132 C105 122.8(6) . . ? C70 C133 C102 120.3(6) . . ? C70 C133 H133 119.9 . . ? C102 C133 H133 119.9 . . ? C77 C134 C117 121.8(6) . . ? C77 C134 H134 119.1 . . ? C117 C134 H134 119.1 . . ? O60 C135 C110 120.1(5) . . ? C148 C135 O60 119.9(5) . . ? C148 C135 C110 120.0(5) . . ? C114 C136 H136 120.1 . . ? C130 C136 C114 119.8(6) . . ? C130 C136 H136 120.1 . . ? C90 C137 H13A 108.9 . . ? C90 C137 H13B 108.9 . . ? H13A C137 H13B 107.7 . . ? O87 C137 C90 113.3(6) . . ? O87 C137 H13A 108.9 . . ? O87 C137 H13B 108.9 . . ? C107 C138 C175 121.2(6) . . ? C117 C138 C107 119.7(5) . . ? C117 C138 C175 119.1(5) . . ? O81 C139 C197 116.8(7) . . ? O82 C139 O81 125.6(6) . . ? O82 C139 C197 117.5(7) . . ? O83 C140 C204 114.8(10) . . ? O84 C140 O83 125.9(7) . . ? O84 C140 C204 119.2(9) . . ? C131 C141 C149 118.7(5) . . ? C131 C141 C161 119.2(5) . . ? C149 C141 C161 122.1(5) . . ? C112 C142 C113 118.1(5) . . ? C112 C142 C181 122.7(6) . . ? C181 C142 C113 119.1(6) . . ? C61 C143 H143 120.4 . . ? C61 C143 C155 119.2(6) . . ? C155 C143 H143 120.4 . . ? O49 C144 O78 124.1(6) . . ? O49 C144 C196 116.9(6) . . ? O78 C144 C196 118.9(6) . . ? C96 C145 C115 120.1(5) . . ? C96 C145 H145 120.0 . . ? C115 C145 H145 120.0 . . ? C99 C146 H146 120.2 . . ? C99 C146 C173 119.7(6) . . ? C173 C146 H146 120.2 . . ? C118 C147 C126 119.1(6) . . ? C118 C147 H147 120.4 . . ? C126 C147 H147 120.4 . . ? C131 C148 H148 119.4 . . ? C135 C148 C131 121.2(6) . . ? C135 C148 H148 119.4 . . ? C110 C149 C141 121.3(5) . . ? C110 C149 H149 119.4 . . ? C141 C149 H149 119.4 . . ? C9 C150 H15A 110.8 . . ? C9 C150 H15B 108.8 . . ? C9 C150 H15C 108.9 . . ? H15A C150 H15B 109.5 . . ? H15A C150 H15C 109.4 . . ? H15B C150 H15C 109.5 . . ? C123 C151 H151 119.3 . . ? C123 C151 C169 121.5(6) . . ? C169 C151 H151 119.3 . . ? C108 C152 H152 121.0 . . ? C108 C152 C159 117.9(8) . . ? C159 C152 H152 121.0 . . ? C201 O86 H86A 108.6 . . ? O77 C153 C123 121.0(5) . . ? O77 C153 C192 119.7(6) . . ? C192 C153 C123 119.2(6) . . ? C156 C154 C174 118.5(6) . . ? C156 C154 C187 123.1(7) . . ? C174 C154 C187 118.3(7) . . ? C120 C155 C143 120.6(5) . . ? C120 C155 C194 118.3(6) . . ? C143 C155 C194 121.0(6) . . ? C128 C156 C154 122.5(6) . . ? C128 C156 H156 118.7 . . ? C154 C156 H156 118.7 . . ? C119 C157 H157 119.8 . . ? C119 C157 C174 120.4(7) . . ? C174 C157 H157 119.8 . . ? C117 C158 H158 120.3 . . ? C186 C158 C117 119.3(7) . . ? C186 C158 H158 120.3 . . ? C152 C159 H159 119.9 . . ? C176 C159 C152 120.2(7) . . ? C176 C159 H159 119.9 . . ? C161 C160 H160 120.0 . . ? C161 C160 C191 119.9(6) . . ? C191 C160 H160 120.0 . . ? C141 C161 H161 119.8 . . ? C160 C161 C141 120.3(6) . . ? C160 C161 H161 119.8 . . ? C163 C162 C167 120.0 . . ? C163 C162 C201 122.1(6) . . ? C167 C162 C201 117.8(6) . . ? C162 C163 H163 120.0 . . ? C162 C163 C164 120.0 . . ? C164 C163 H163 120.0 . . ? C163 C164 H164 121.1 . . ? C165 C164 C163 120.0 . . ? C165 C164 H164 118.9 . . ? C164 C165 H165 121.1 . . ? C164 C165 C166 120.0 . . ? C166 C165 H165 118.8 . . ? C165 C166 H166 120.0 . . ? C165 C166 C167 120.0 . . ? C167 C166 H166 120.0 . . ? C162 C167 C166 120.0 . . ? C162 C167 H167 120.0 . . ? C166 C167 H167 120.0 . . ? C113 C168 H168 120.3 . . ? C182 C168 C113 119.3(7) . . ? C182 C168 H168 120.3 . . ? C151 C169 C190 121.0(7) . . ? C189 C169 C151 118.0(6) . . ? C189 C169 C190 120.9(7) . . ? C120 C170 H170 119.3 . . ? C193 C170 C120 121.3(7) . . ? C193 C170 H170 119.3 . . ? C132 C171 H171 119.8 . . ? C173 C171 C132 120.4(6) . . ? C173 C171 H171 119.8 . . ? C87 C172 H17G 108.5 . . ? C87 C172 H17H 109.8 . . ? C87 C172 H17I 110.1 . . ? H17G C172 H17H 109.5 . . ? H17G C172 H17I 109.4 . . ? H17H C172 H17I 109.5 . . ? C146 C173 H173 119.5 . . ? C171 C173 C146 121.0(6) . . ? C171 C173 H173 119.5 . . ? C154 C174 C157 119.5(7) . . ? C154 C174 C199 119.4(6) . . ? C199 C174 C157 121.1(7) . . ? C138 C175 H175 119.9 . . ? C195 C175 C138 120.2(7) . . ? C195 C175 H175 119.9 . . ? C159 C176 H176 118.9 . . ? C159 C176 C178 122.1(7) . . ? C178 C176 H176 118.9 . . ? C97 C177 H17D 109.2 . . ? C97 C177 H17E 109.3 . . ? C97 C177 H17F 109.9 . . ? H17D C177 H17E 109.6 . . ? H17D C177 H17F 109.4 . . ? H17E C177 H17F 109.5 . . ? C90 C178 H178 120.5 . . ? C176 C178 C90 119.0(8) . . ? C176 C178 H178 120.5 . . ? C109 C179 H17A 110.2 . . ? C109 C179 H17B 109.4 . . ? C109 C179 H17C 108.8 . . ? H17A C179 H17B 109.5 . . ? H17A C179 H17C 109.4 . . ? H17B C179 H17C 109.4 . . ? C181 C180 H180 119.3 . . ? C181 C180 C182 121.3(6) . . ? C182 C180 H180 119.3 . . ? C142 C181 H181 119.7 . . ? C180 C181 C142 120.6(7) . . ? C180 C181 H181 119.7 . . ? C168 C182 H182 119.8 . . ? C180 C182 C168 120.5(7) . . ? C180 C182 H182 119.8 . . ? C67 C183 H18G 109.6 . . ? C67 C183 H18H 108.5 . . ? C67 C183 H18I 110.2 . . ? H18G C183 H18H 109.5 . . ? H18G C183 H18I 109.5 . . ? H18H C183 H18I 109.5 . . ? C116 C184 H18D 108.5 . . ? C116 C184 H18E 109.2 . . ? C116 C184 H18F 110.7 . . ? H18D C184 H18E 109.5 . . ? H18D C184 H18F 109.5 . . ? H18E C184 H18F 109.5 . . ? C111 C185 H18A 109.5 . . ? C111 C185 H18B 108.7 . . ? C111 C185 H18C 110.1 . . ? H18A C185 H18B 109.5 . . ? H18A C185 H18C 109.4 . . ? H18B C185 H18C 109.5 . . ? C158 C186 H186 119.7 . . ? C158 C186 C195 120.6(6) . . ? C195 C186 H186 119.7 . . ? C154 C187 H187 119.2 . . ? C203 C187 C154 121.6(8) . . ? C203 C187 H187 119.2 . . ? C131 C188 H188 119.8 . . ? C191 C188 C131 120.4(7) . . ? C191 C188 H188 119.8 . . ? C169 C189 C192 120.4(7) . . ? C169 C189 C215 117.7(7) . . ? C215 C189 C192 121.9(8) . . ? C169 C190 H190 120.6 . . ? C214 C190 C169 118.8(8) . . ? C214 C190 H190 120.6 . . ? C160 C191 H191 119.4 . . ? C188 C191 C160 121.3(6) . . ? C188 C191 H191 119.4 . . ? C153 C192 C189 120.2(7) . . ? C153 C192 H192 119.9 . . ? C189 C192 H192 119.9 . . ? C170 C193 H193 120.4 . . ? C170 C193 C202 119.1(7) . . ? C202 C193 H193 120.4 . . ? C155 C194 H194 120.0 . . ? C202 C194 C155 119.9(8) . . ? C202 C194 H194 120.0 . . ? C175 C195 C186 121.1(6) . . ? C175 C195 H195 119.4 . . ? C186 C195 H195 119.4 . . ? C144 C196 H19A 109.1 . . ? C144 C196 H19B 109.3 . . ? C144 C196 H19C 110.0 . . ? H19A C196 H19B 109.5 . . ? H19A C196 H19C 109.4 . . ? H19B C196 H19C 109.5 . . ? C139 C197 H19D 110.1 . . ? C139 C197 H19E 109.0 . . ? C139 C197 H19F 109.3 . . ? H19D C197 H19E 109.3 . . ? H19D C197 H19F 109.6 . . ? H19E C197 H19F 109.6 . . ? C98 C198 H19G 109.6 . . ? C98 C198 H19H 109.3 . . ? C98 C198 H19I 109.4 . . ? H19G C198 H19H 109.5 . . ? H19G C198 H19I 109.5 . . ? H19H C198 H19I 109.5 . . ? C174 C199 H199 120.4 . . ? C206 C199 C174 119.1(8) . . ? C206 C199 H199 120.4 . . ? C127 C200 H20A 111.0 . . ? C127 C200 H20B 107.4 . . ? C127 C200 H20C 109.9 . . ? H20A C200 H20B 109.4 . . ? H20A C200 H20C 109.5 . . ? H20B C200 H20C 109.5 . . ? O86 C201 C162 109.3(7) . . ? O86 C201 H20L 110.4 . . ? O86 C201 H20M 109.7 . . ? C162 C201 H20L 108.0 . . ? C162 C201 H20M 109.9 . . ? H20L C201 H20M 109.5 . . ? C193 C202 H202 118.9 . . ? C194 C202 C193 122.2(7) . . ? C194 C202 H202 118.9 . . ? C187 C203 H203 120.1 . . ? C187 C203 C206 119.9(8) . . ? C206 C203 H203 120.1 . . ? C140 C204 H20D 108.0 . . ? C140 C204 H20E 110.4 . . ? C140 C204 H20F 110.0 . . ? H20D C204 H20E 109.5 . . ? H20D C204 H20F 109.4 . . ? H20E C204 H20F 109.5 . . ? C125 C205 H20G 111.3 . . ? C125 C205 H20H 108.2 . . ? C125 C205 H20I 108.9 . . ? H20G C205 H20H 109.5 . . ? H20G C205 H20I 109.5 . . ? H20H C205 H20I 109.5 . . ? C199 C206 C203 121.6(8) . . ? C199 C206 H206 119.2 . . ? C203 C206 H206 119.2 . . ? O76 C207 H20J 109.9 . . ? O76 C207 H20K 109.5 . . ? O76 C207 C212 107.4(7) . . ? H20J C207 H20K 109.5 . . ? C212 C207 H20J 110.5 . . ? C212 C207 H20K 110.1 . . ? C209 C208 H208 120.0 . . ? C213 C208 H208 120.0 . . ? C213 C208 C209 120.0 . . ? C208 C209 H209 120.0 . . ? C210 C209 C208 120.0 . . ? C210 C209 H209 120.0 . . ? C209 C210 H210 120.0 . . ? C211 C210 C209 120.0 . . ? C211 C210 H210 120.0 . . ? C210 C211 H211 120.0 . . ? C212 C211 C210 120.0 . . ? C212 C211 H211 120.0 . . ? C211 C212 C207 123.7(5) . . ? C211 C212 C213 120.0 . . ? C213 C212 C207 115.3(5) . . ? C208 C213 H213 120.0 . . ? C212 C213 C208 120.0 . . ? C212 C213 H213 120.0 . . ? C190 C214 H214 119.7 . . ? C190 C214 C216 120.6(8) . . ? C216 C214 H214 119.7 . . ? C189 C215 H215 118.8 . . ? C216 C215 C189 122.4(10) . . ? C216 C215 H215 118.8 . . ? C214 C216 H216 120.3 . . ? C215 C216 C214 119.3(9) . . ? C215 C216 H216 120.3 . . ? C137 O87 H87 116.4 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn13 O1 2.093(3) . ? Zn13 O2 2.134(3) 8_554 ? Zn13 O4 2.010(3) 14_455 ? Zn13 O14 2.035(3) . ? Zn13 O24 2.026(3) 8_554 ? Zn10 O9 2.142(3) . ? Zn10 O10 2.088(3) . ? Zn10 O19 1.993(4) . ? Zn10 O29 2.035(4) . ? Zn10 O34 2.035(3) 14_455 ? Zn8 O13 2.194(3) . ? Zn8 O23 2.019(4) . ? Zn8 O28 2.025(4) . ? Zn8 O33 2.032(3) . ? Zn8 O46 1.976(4) . ? Zn14 O16 2.332(4) . ? Zn14 O24 2.017(4) . ? Zn14 O26 2.026(3) . ? Zn14 O37 2.014(4) . ? Zn14 O43 1.987(3) . ? Zn15 O5 2.008(4) . ? Zn15 O16 2.250(3) . ? Zn15 O24 2.015(3) . ? Zn15 O45 1.979(4) . ? Zn15 O48 2.017(4) . ? Zn11 O7 2.187(3) 14_455 ? Zn11 O12 2.034(4) . ? Zn11 O31 1.983(4) . ? Zn11 O34 2.045(3) . ? Zn11 O38 1.995(4) 14_455 ? Zn9 O11 1.994(4) . ? Zn9 O17 2.120(3) 14_455 ? Zn9 O20 2.128(3) 14_455 ? Zn9 O22 2.020(3) 14_455 ? Zn9 O33 2.036(4) 14_455 ? Zn4 O32 2.100(4) . ? Zn4 O47 2.097(3) . ? Zn4 O53 2.032(4) . ? Zn4 O58 2.017(4) 14 ? Zn4 O59 1.980(4) . ? Zn7 O13 2.410(4) . ? Zn7 O33 1.985(4) . ? Zn7 O41 2.006(4) . ? Zn7 O61 1.995(4) . ? Zn7 O73 2.016(4) . ? Zn12 O7 2.344(4) 14_455 ? Zn12 O27 2.014(3) 14_455 ? Zn12 O34 2.018(4) . ? Zn12 O65 1.976(4) . ? Zn12 O78 1.994(5) 14_455 ? Zn2 O44 2.086(4) 14 ? Zn2 O50 2.136(3) 14 ? Zn2 O63 2.035(4) . ? Zn2 O67 2.021(4) . ? Zn2 O69 2.003(4) . ? Zn5 O53 2.028(4) . ? Zn5 O55 2.194(4) . ? Zn5 O60 2.031(4) . ? Zn5 O74 2.007(5) . ? Zn5 O83 2.006(4) . ? Zn3 O57 2.198(4) 14 ? Zn3 O64 2.014(4) . ? Zn3 O67 2.014(4) . ? Zn3 O75 1.989(4) . ? Zn3 O80 2.018(5) . ? Zn1 O57 2.481(4) 14 ? Zn1 O62 2.002(4) . ? Zn1 O67 1.998(4) . ? Zn1 O72 1.972(5) . ? Zn1 O81 2.026(4) . ? Zn6 O53 1.966(4) . ? Zn6 O55 2.444(4) . ? Zn6 O77 1.999(4) 14 ? Zn6 O84 1.983(6) . ? Zn6 O85 1.998(5) 14 ? Al3 O1 1.841(3) . ? Al3 O1 1.841(3) 8_554 ? Al3 O2 2.006(3) . ? Al3 O2 2.006(3) 8_554 ? Al3 O3 1.847(3) . ? Al3 O3 1.847(3) 14_455 ? Al1 O5 1.880(4) . ? Al1 O5 1.880(4) 11_454 ? Al1 O6 1.868(4) 11_454 ? Al1 O6 1.868(4) . ? Al1 O15 1.898(3) . ? Al1 O15 1.898(3) 11_454 ? Al5 O8 1.851(3) . ? Al5 O9 1.990(4) . ? Al5 O10 1.842(3) . ? Al5 O17 1.996(4) . ? Al5 O18 1.849(3) . ? Al5 O20 1.845(3) . ? Al4 O23 1.875(4) 14_455 ? Al4 O23 1.875(4) . ? Al4 O30 1.870(3) 14_455 ? Al4 O30 1.870(3) . ? Al4 O36 1.892(3) 14_455 ? Al4 O36 1.892(3) . ? Al10 O12 1.874(3) 14_455 ? Al10 O12 1.874(3) . ? Al10 O21 1.862(4) . ? Al10 O21 1.862(4) 14_455 ? Al10 O40 1.900(3) 14_455 ? Al10 O40 1.900(4) . ? Al2 O25 1.900(4) 8_554 ? Al2 O25 1.900(4) . ? Al2 O26 1.868(3) . ? Al2 O26 1.867(3) 8_554 ? Al2 O35 1.878(4) . ? Al2 O35 1.879(4) 8_554 ? Al6 O27 1.887(4) . ? Al6 O39 1.902(4) . ? Al6 O41 1.875(4) . ? Al6 O42 1.904(4) . ? Al6 O49 1.857(5) . ? Al6 O54 1.878(4) . ? Al8 O32 1.841(4) . ? Al8 O44 1.843(4) . ? Al8 O47 2.021(4) . ? Al8 O50 1.991(4) . ? Al8 O51 1.843(4) . ? Al8 O51 1.843(4) 14 ? Al7 O56 1.889(4) . ? Al7 O62 1.887(4) . ? Al7 O70 1.898(4) . ? Al7 O77 1.886(5) . ? Al7 O79 1.863(4) . ? Al7 O82 1.877(4) . ? Al9 O52 1.932(4) . ? Al9 O60 1.881(4) . ? Al9 O64 1.891(4) . ? Al9 O66 1.873(4) . ? Al9 O68 1.874(5) . ? Al9 O71 1.902(4) . ? O1 C6 1.356(5) . ? O2 C4 1.285(5) . ? O3 H3 0.8602 . ? O4 C10 1.228(6) . ? O5 C17 1.372(5) . ? O6 C33 1.264(7) . ? O7 C16 1.239(6) . ? O8 H8 0.8591 . ? O9 C16 1.299(6) . ? O10 C2 1.348(6) . ? O11 C72 1.252(6) . ? O12 C23 1.368(6) . ? O13 C11 1.247(6) . ? O14 C54 1.236(6) . ? O15 C10 1.296(5) . ? O16 C4 1.258(6) . ? O17 C11 1.310(6) . ? O18 H18 0.8614 . ? O19 C19 1.247(6) . ? O20 C25 1.353(5) . ? O21 C9 1.255(7) . ? O22 C57 1.217(7) . ? O23 C58 1.380(6) . ? O24 H24 0.9099 . ? O25 C54 1.288(6) . ? O26 C37 1.374(6) . ? O27 C61 1.369(6) . ? O28 C20 1.236(7) . ? O29 C95 1.247(6) . ? O30 C20 1.253(7) . ? O31 C111 1.229(7) . ? O32 C76 1.385(6) . ? O33 H33 0.9103 . ? O34 H34 0.9094 . ? O35 C67 1.278(6) . ? O36 C72 1.295(6) . ? O37 C67 1.250(7) . ? O38 C9 1.268(7) . ? O39 C57 1.308(6) . ? O40 C19 1.305(6) . ? O41 C79 1.375(6) . ? O42 C95 1.291(6) . ? O43 C87 1.257(7) . ? O44 C93 1.373(6) . ? O45 C87 1.249(7) . ? O46 C109 1.251(8) . ? O47 C51 1.300(6) . ? O48 C33 1.239(7) . ? O49 C144 1.264(7) . ? O50 C56 1.282(6) . ? O51 H51 0.8601 . ? O52 C78 1.299(6) . ? O53 H53A 0.9116 . ? O54 C127 1.285(7) . ? O55 C51 1.249(7) . ? O56 C100 1.294(6) . ? O57 C56 1.250(7) . ? O58 C100 1.249(7) . ? O59 C78 1.242(7) . ? O60 C135 1.368(6) . ? O61 C109 1.245(7) . ? O62 C119 1.370(7) . ? O63 C129 1.232(7) . ? O64 C101 1.364(6) . ? O65 C111 1.282(7) . ? O66 C116 1.262(7) . ? O67 H67 0.9106 . ? O68 C97 1.264(7) . ? O69 C104 1.254(6) . ? O70 C129 1.303(6) . ? O71 C104 1.287(6) . ? O72 C125 1.247(8) . ? O73 C127 1.245(8) . ? O74 C116 1.267(8) . ? O75 C125 1.265(7) . ? O76 H76 0.8200 . ? O76 C207 1.346(10) . ? O77 C153 1.361(7) . ? O78 C144 1.264(8) . ? O79 C98 1.285(9) . ? O80 C97 1.235(7) . ? O81 C139 1.270(8) . ? O82 C139 1.253(8) . ? O83 C140 1.280(10) . ? O84 C140 1.219(10) . ? O85 C98 1.249(9) . ? C1 C18 1.436(7) . ? C1 C36 1.420(7) . ? C1 C41 1.391(7) . ? C2 C7 1.416(7) . ? C2 C21 1.379(7) . ? C3 C4 1.461(6) . ? C3 C6 1.427(7) . ? C3 C41 1.385(6) . ? C5 C14 1.410(8) . ? C5 C32 1.397(8) . ? C5 C59 1.427(7) . ? C6 C12 1.371(6) . ? C7 C11 1.458(7) . ? C7 C35 1.388(7) . ? C8 C16 1.473(7) . ? C8 C25 1.435(7) . ? C8 C60 1.377(7) . ? C9 C150 1.506(8) . ? C10 C13 1.485(7) . ? C12 H12 0.9300 . ? C12 C18 1.392(6) . ? C13 C17 1.425(7) . ? C13 C28 1.379(6) . ? C14 C53 1.421(8) . ? C14 C65 1.429(7) . ? C15 C19 1.470(7) . ? C15 C23 1.420(8) . ? C15 C43 1.405(7) . ? C17 C29 1.364(7) . ? C18 C84 1.420(7) . ? C20 C92 1.505(7) . ? C21 H21 0.9300 . ? C21 C39 1.404(7) . ? C22 C35 1.383(7) . ? C22 C39 1.434(7) . ? C22 C45 1.420(7) . ? C23 C34 1.365(7) . ? C24 C34 1.429(7) . ? C24 C42 1.415(8) . ? C24 C82 1.413(8) . ? C25 C74 1.372(7) . ? C26 C31 1.409(7) . ? C26 C48 1.431(7) . ? C26 C60 1.394(7) . ? C27 C32 1.389(7) . ? C27 C58 1.430(7) . ? C27 C72 1.475(8) . ? C28 H28 0.9300 . ? C28 C46 1.404(7) . ? C29 H29 0.9300 . ? C29 C30 1.410(7) . ? C30 C46 1.412(8) . ? C30 C80 1.425(8) . ? C31 H31 0.9300 . ? C31 C44 1.343(7) . ? C32 H32 0.9300 . ? C33 C103 1.505(7) . ? C34 H34A 0.9300 . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C36 C91 1.349(7) . ? C37 C40 1.425(7) . ? C37 C52 1.347(7) . ? C38 H38 0.9300 . ? C38 C48 1.405(7) . ? C38 C63 1.377(7) . ? C39 C50 1.421(7) . ? C40 C49 1.378(7) . ? C40 C54 1.486(7) . ? C41 H41 0.9300 . ? C42 C43 1.397(7) . ? C42 C89 1.415(7) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C44 C63 1.398(8) . ? C45 H45 0.9300 . ? C45 C73 1.357(7) . ? C46 C96 1.419(7) . ? C47 C71 1.412(7) . ? C47 C99 1.428(8) . ? C47 C132 1.395(8) . ? C48 C74 1.417(7) . ? C49 H49 0.9300 . ? C49 C62 1.388(7) . ? C50 H50 0.9300 . ? C50 C55 1.357(7) . ? C51 C77 1.477(8) . ? C52 H52 0.9300 . ? C52 C69 1.421(7) . ? C53 H53 0.9300 . ? C53 C88 1.371(7) . ? C55 H55 0.9300 . ? C55 C73 1.411(7) . ? C56 C70 1.494(8) . ? C57 C64 1.491(7) . ? C58 C65 1.340(8) . ? C59 H59 0.9300 . ? C59 C83 1.350(8) . ? C60 H60 0.9300 . ? C61 C64 1.408(8) . ? C61 C143 1.372(8) . ? C62 C69 1.409(8) . ? C62 C121 1.422(7) . ? C63 H63 0.9300 . ? C64 C124 1.390(8) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? C66 C84 1.359(7) . ? C66 C91 1.413(8) . ? C67 C183 1.474(9) . ? C68 C71 1.375(7) . ? C68 C79 1.409(7) . ? C68 C95 1.474(8) . ? C69 C130 1.419(8) . ? C70 C76 1.379(8) . ? C70 C133 1.389(8) . ? C71 H71 0.9300 . ? C73 H73 0.9300 . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? C75 C89 1.357(8) . ? C75 C122 1.398(9) . ? C76 C86 1.379(8) . ? C77 C93 1.415(8) . ? C77 C134 1.365(8) . ? C78 C81 1.460(8) . ? C79 C105 1.348(8) . ? C80 H80 0.9300 . ? C80 C115 1.358(8) . ? C81 C101 1.422(8) . ? C81 C112 1.364(7) . ? C82 H82 0.9300 . ? C82 C122 1.355(8) . ? C83 H83 0.9300 . ? C83 C88 1.386(9) . ? C84 H84 0.9300 . ? C85 C86 1.408(8) . ? C85 C94 1.413(8) . ? C85 C102 1.394(9) . ? C86 H86 0.9300 . ? C87 C172 1.488(8) . ? C88 H88 0.9300 . ? C89 H89 0.9300 . ? C90 C108 1.359(10) . ? C90 C137 1.480(9) . ? C90 C178 1.409(9) . ? C91 H91 0.9300 . ? C92 H92A 0.9605 . ? C92 H92B 0.9611 . ? C92 H92C 0.9599 . ? C93 C107 1.366(7) . ? C94 H94 0.9300 . ? C94 C118 1.357(8) . ? C96 H96 0.9300 . ? C96 C145 1.357(8) . ? C97 C177 1.455(9) . ? C98 C198 1.507(10) . ? C99 H99 0.9300 . ? C99 C146 1.327(8) . ? C100 C128 1.455(8) . ? C101 C106 1.368(8) . ? C102 C126 1.408(8) . ? C102 C133 1.412(8) . ? C103 H10A 0.9604 . ? C103 H10B 0.9603 . ? C103 H10C 0.9607 . ? C104 C110 1.471(8) . ? C105 H105 0.9300 . ? C105 C132 1.427(8) . ? C106 H106 0.9300 . ? C106 C113 1.440(7) . ? C107 H107 0.9300 . ? C107 C138 1.421(8) . ? C108 H108 0.9300 . ? C108 C152 1.378(9) . ? C109 C179 1.501(9) . ? C110 C135 1.417(8) . ? C110 C149 1.378(7) . ? C111 C185 1.511(9) . ? C112 H112 0.9300 . ? C112 C142 1.394(9) . ? C113 C142 1.409(9) . ? C113 C168 1.405(9) . ? C114 H114 0.9300 . ? C114 C121 1.347(8) . ? C114 C136 1.408(9) . ? C115 H115 0.9300 . ? C115 C145 1.406(9) . ? C116 C184 1.484(9) . ? C117 C134 1.411(8) . ? C117 C138 1.398(9) . ? C117 C158 1.430(8) . ? C118 H118 0.9300 . ? C118 C147 1.389(9) . ? C119 C128 1.431(9) . ? C119 C157 1.360(9) . ? C120 C124 1.396(8) . ? C120 C155 1.407(9) . ? C120 C170 1.424(9) . ? C121 H121 0.9300 . ? C122 H122 0.9300 . ? C123 C129 1.493(8) . ? C123 C151 1.389(8) . ? C123 C153 1.399(8) . ? C124 H124 0.9300 . ? C125 C205 1.472(10) . ? C126 H126 0.9300 . ? C126 C147 1.391(8) . ? C127 C200 1.496(9) . ? C128 C156 1.378(8) . ? C130 H130 0.9300 . ? C130 C136 1.363(8) . ? C131 C141 1.407(9) . ? C131 C148 1.423(8) . ? C131 C188 1.417(9) . ? C132 C171 1.417(8) . ? C133 H133 0.9300 . ? C134 H134 0.9300 . ? C135 C148 1.360(8) . ? C136 H136 0.9300 . ? C137 H13A 0.9700 . ? C137 H13B 0.9700 . ? C137 O87 1.425(7) . ? C138 C175 1.426(8) . ? C139 C197 1.501(9) . ? C140 C204 1.504(10) . ? C141 C149 1.415(8) . ? C141 C161 1.430(8) . ? C142 C181 1.402(8) . ? C143 H143 0.9300 . ? C143 C155 1.429(8) . ? C144 C196 1.457(10) . ? C145 H145 0.9300 . ? C146 H146 0.9300 . ? C146 C173 1.398(10) . ? C147 H147 0.9300 . ? C148 H148 0.9300 . ? C149 H149 0.9300 . ? C150 H15A 0.9611 . ? C150 H15B 0.9595 . ? C150 H15C 0.9601 . ? C151 H151 0.9300 . ? C151 C169 1.399(9) . ? C152 H152 0.9300 . ? C152 C159 1.391(11) . ? O86 H86A 0.8199 . ? O86 C201 1.414(11) . ? C153 C192 1.364(9) . ? C154 C156 1.398(9) . ? C154 C174 1.402(10) . ? C154 C187 1.422(9) . ? C155 C194 1.440(9) . ? C156 H156 0.9300 . ? C157 H157 0.9300 . ? C157 C174 1.439(9) . ? C158 H158 0.9300 . ? C158 C186 1.376(9) . ? C159 H159 0.9300 . ? C159 C176 1.315(11) . ? C160 H160 0.9300 . ? C160 C161 1.365(9) . ? C160 C191 1.399(9) . ? C161 H161 0.9300 . ? C162 C163 1.3900 . ? C162 C167 1.3900 . ? C162 C201 1.527(11) . ? C163 H163 0.9300 . ? C163 C164 1.3900 . ? C164 H164 0.9647 . ? C164 C165 1.3900 . ? C165 H165 0.8149 . ? C165 C166 1.3900 . ? C166 H166 0.9300 . ? C166 C167 1.3900 . ? C167 H167 0.9300 . ? C168 H168 0.9300 . ? C168 C182 1.388(9) . ? C169 C189 1.380(10) . ? C169 C190 1.426(9) . ? C170 H170 0.9300 . ? C170 C193 1.350(9) . ? C171 H171 0.9300 . ? C171 C173 1.363(9) . ? C172 H17G 0.9601 . ? C172 H17H 0.9601 . ? C172 H17I 0.9605 . ? C173 H173 0.9300 . ? C174 C199 1.406(10) . ? C175 H175 0.9300 . ? C175 C195 1.354(9) . ? C176 H176 0.9300 . ? C176 C178 1.398(11) . ? C177 H17D 0.9603 . ? C177 H17E 0.9604 . ? C177 H17F 0.9602 . ? C178 H178 0.9300 . ? C179 H17A 0.9600 . ? C179 H17B 0.9592 . ? C179 H17C 0.9601 . ? C180 H180 0.9300 . ? C180 C181 1.342(10) . ? C180 C182 1.372(10) . ? C181 H181 0.9300 . ? C182 H182 0.9300 . ? C183 H18G 0.9603 . ? C183 H18H 0.9600 . ? C183 H18I 0.9590 . ? C184 H18D 0.9606 . ? C184 H18E 0.9604 . ? C184 H18F 0.9597 . ? C185 H18A 0.9612 . ? C185 H18B 0.9595 . ? C185 H18C 0.9600 . ? C186 H186 0.9300 . ? C186 C195 1.399(10) . ? C187 H187 0.9300 . ? C187 C203 1.325(10) . ? C188 H188 0.9300 . ? C188 C191 1.363(9) . ? C189 C192 1.445(9) . ? C189 C215 1.403(12) . ? C190 H190 0.9300 . ? C190 C214 1.382(11) . ? C191 H191 0.9300 . ? C192 H192 0.9300 . ? C193 H193 0.9300 . ? C193 C202 1.409(11) . ? C194 H194 0.9300 . ? C194 C202 1.338(10) . ? C195 H195 0.9300 . ? C196 H19A 0.9596 . ? C196 H19B 0.9597 . ? C196 H19C 0.9611 . ? C197 H19D 0.9614 . ? C197 H19E 0.9614 . ? C197 H19F 0.9586 . ? C198 H19G 0.9602 . ? C198 H19H 0.9599 . ? C198 H19I 0.9600 . ? C199 H199 0.9300 . ? C199 C206 1.375(10) . ? C200 H20A 0.9611 . ? C200 H20B 0.9600 . ? C200 H20C 0.9589 . ? C201 H20L 0.9703 . ? C201 H20M 0.9692 . ? C202 H202 0.9300 . ? C203 H203 0.9300 . ? C203 C206 1.387(12) . ? C204 H20D 0.9603 . ? C204 H20E 0.9603 . ? C204 H20F 0.9610 . ? C205 H20G 0.9598 . ? C205 H20H 0.9604 . ? C205 H20I 0.9599 . ? C206 H206 0.9300 . ? C207 H20J 0.9700 . ? C207 H20K 0.9701 . ? C207 C212 1.599(9) . ? C208 H208 0.9300 . ? C208 C209 1.3900 . ? C208 C213 1.3900 . ? C209 H209 0.9300 . ? C209 C210 1.3900 . ? C210 H210 0.9300 . ? C210 C211 1.3900 . ? C211 H211 0.9300 . ? C211 C212 1.3900 . ? C212 C213 1.3900 . ? C213 H213 0.9300 . ? C214 H214 0.9300 . ? C214 C216 1.394(13) . ? C215 H215 0.9300 . ? C215 C216 1.368(12) . ? C216 H216 0.9300 . ? O87 H87 0.8139 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O24 H24 O76 0.91 1.80 2.706(5) 179.3 8_554 yes O33 H33 O86 0.91 1.83 2.687(6) 155.9 . yes O53 H53A O87 0.91 1.81 2.720(5) 175.0 3 yes loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.426 -0.686 -0.400 65593.8 12655.0 ? 2 -0.076 0.053 0.439 262.3 60.6 ? 3 -0.076 0.197 0.811 262.3 59.3 ? 4 0.076 0.303 0.689 262.3 63.4 ? 5 0.076 0.447 0.061 262.3 62.1 ? 6 -0.076 0.553 0.939 262.3 60.6 ? 7 -0.076 0.697 0.311 262.3 59.3 ? 8 0.076 0.803 0.189 262.3 63.4 ? 9 0.076 0.947 0.561 262.3 62.1 ? 10 0.055 0.306 0.127 9.7 0.0 ? 11 0.055 0.444 0.623 9.7 0.0 ? 12 0.055 0.806 0.627 9.7 0.0 ? 13 0.055 0.944 0.123 9.7 0.0 ? 14 0.174 0.303 0.561 262.3 64.7 ? 15 0.174 0.447 0.189 262.3 62.4 ? 16 0.174 0.803 0.061 262.3 64.7 ? 17 0.174 0.947 0.689 262.3 62.4 ? 18 0.195 0.306 0.123 9.7 0.0 ? 19 0.195 0.444 0.627 9.7 0.0 ? 20 0.195 0.806 0.623 9.7 0.0 ? 21 0.195 0.944 0.127 9.7 0.0 ? 22 0.326 0.053 0.811 262.3 60.3 ? 23 0.326 0.197 0.439 262.3 58.0 ? 24 0.326 0.553 0.311 262.3 60.3 ? 25 0.326 0.697 0.939 262.3 58.0 ? 26 0.305 0.056 0.373 9.7 0.0 ? 27 0.305 0.194 0.877 9.7 0.0 ? 28 0.305 0.556 0.873 9.7 0.0 ? 29 0.305 0.694 0.377 9.7 0.0 ? 30 0.424 0.053 0.939 262.3 60.6 ? 31 0.424 0.197 0.311 262.3 59.3 ? 32 0.424 0.553 0.439 262.3 60.6 ? 33 0.424 0.697 0.811 262.3 59.3 ? 34 0.445 0.056 0.377 9.7 0.0 ? 35 0.445 0.194 0.873 9.7 0.0 ? 36 0.445 0.556 0.877 9.7 0.0 ? 37 0.445 0.694 0.373 9.7 0.0 ? 38 0.576 0.303 0.189 262.3 63.4 ? 39 0.576 0.447 0.561 262.3 62.1 ? 40 0.576 0.803 0.689 262.3 63.4 ? 41 0.576 0.947 0.061 262.3 62.1 ? 42 0.555 0.306 0.627 9.7 0.0 ? 43 0.555 0.444 0.123 9.7 0.0 ? 44 0.555 0.806 0.127 9.7 0.0 ? 45 0.555 0.944 0.623 9.7 0.0 ? 46 0.674 0.303 0.061 262.3 64.7 ? 47 0.674 0.447 0.689 262.3 62.4 ? 48 0.674 0.803 0.561 262.3 64.7 ? 49 0.674 0.947 0.189 262.3 62.4 ? 50 0.695 0.306 0.623 9.7 0.0 ? 51 0.695 0.444 0.127 9.7 0.0 ? 52 0.695 0.806 0.123 9.7 0.0 ? 53 0.695 0.944 0.627 9.7 0.0 ? 54 0.826 0.053 0.311 262.3 60.3 ? 55 0.826 0.197 0.939 262.3 58.0 ? 56 0.826 0.553 0.811 262.3 60.3 ? 57 0.826 0.697 0.439 262.3 58.0 ? 58 0.805 0.056 0.873 9.7 0.0 ? 59 0.805 0.194 0.377 9.7 0.0 ? 60 0.805 0.556 0.373 9.7 0.0 ? 61 0.805 0.694 0.877 9.7 0.0 ? 62 0.945 0.056 0.877 9.7 0.0 ? 63 0.945 0.194 0.373 9.7 0.0 ? 64 0.945 0.556 0.377 9.7 0.0 ? 65 0.945 0.694 0.873 9.7 0.0 ?