# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Pingyun Feng' _publ_contact_author_address ; Department of Chemistry University of California Riverside California 92521 UNITED STATES OF AMERICA ; _publ_contact_author_email PINGYUN.FENG@UCR.EDU _publ_section_title ; One-dimensional Coordination Polymers Containing Penta-Supertetrahedral Sulfide Clusters Linked by Dipyridyl Ligands ; loop_ _publ_author_name 'Pingyun Feng' 'Xianhui Bu' 'Jingli Xie' 'Nanfeng Zheng' data_1 _database_code_depnum_ccdc_archive 'CCDC 238689' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H80 N2 S15 Zn8' _chemical_formula_weight 2265.48 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.606(3) _cell_length_b 25.837(5) _cell_length_c 26.907(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.75(3) _cell_angle_gamma 90.00 _cell_volume 9773(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 6 _cell_measurement_theta_max 12 _exptl_crystal_description block _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.540 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4600 _exptl_absorpt_coefficient_mu 2.294 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.710 _exptl_absorpt_correction_T_max 0.799 _exptl_absorpt_process_details 'SADABS (Sheldrick,1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57482 _diffrn_reflns_av_R_equivalents 0.0887 _diffrn_reflns_av_sigmaI/netI 0.0866 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17212 _reflns_number_gt 10660 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1996)' _computing_cell_refinement 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material ; SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990) ; _refine_special_details ; The largest residual electron density peak is 2.01 e?^-3^ , which is located at 0.85 ? from Zn7 atom; the deepest hole is -1.87 e?^-3^, which is located at 0.90 ? from Zn7 atom. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1933P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17212 _refine_ls_number_parameters 592 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1296 _refine_ls_R_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.2989 _refine_ls_wR_factor_gt 0.2753 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.07258(11) 0.19234(4) 0.16275(4) 0.0546(4) Uani 1 1 d . . . Zn2 Zn 0.12098(7) 0.23538(4) 0.29608(4) 0.0347(3) Uani 1 1 d . . . Zn3 Zn -0.12199(9) 0.25665(5) 0.19878(4) 0.0504(4) Uani 1 1 d . . . Zn4 Zn 0.10695(7) 0.32953(4) 0.18630(4) 0.0318(3) Uani 1 1 d . B . Zn5 Zn -0.12407(7) 0.39067(5) 0.15876(4) 0.0397(3) Uani 1 1 d . . . Zn6 Zn -0.00731(8) 0.36273(5) 0.29427(4) 0.0459(3) Uani 1 1 d . A . Zn7 Zn -0.11054(9) 0.23937(7) 0.33810(5) 0.0669(5) Uani 1 1 d . . . Zn8 Zn 0.26274(8) 0.36208(5) 0.32251(5) 0.0526(4) Uani 1 1 d . B . S1 S 0.1878(2) 0.25628(10) 0.16901(10) 0.0480(7) Uani 1 1 d . . . S2 S -0.0852(2) 0.22082(11) 0.12694(10) 0.0586(8) Uani 1 1 d . . . S3 S 0.0942(2) 0.15884(10) 0.24568(10) 0.0516(7) Uani 1 1 d . . . S4 S 0.02285(15) 0.29600(8) 0.24171(8) 0.0301(5) Uani 1 1 d . . . S5 S 0.05574(18) 0.22000(11) 0.36517(10) 0.0476(6) Uani 1 1 d . A . S6 S 0.27451(16) 0.27032(9) 0.31667(9) 0.0375(5) Uani 1 1 d . . . S7 S -0.1729(2) 0.20236(16) 0.25469(13) 0.0901(14) Uani 1 1 d . A . S8 S -0.22521(17) 0.32666(13) 0.17457(10) 0.0529(7) Uani 1 1 d . . . S9 S -0.04733(19) 0.43252(10) 0.23545(10) 0.0454(6) Uani 1 1 d . . . S10 S -0.01444(16) 0.36162(10) 0.11539(9) 0.0367(5) Uani 1 1 d . . . S11 S 0.20988(16) 0.39091(9) 0.23381(10) 0.0404(6) Uani 1 1 d . . . S12 S -0.1226(2) 0.33176(16) 0.32976(13) 0.0765(11) Uani 1 1 d . A . S13 S 0.1326(2) 0.37568(11) 0.35791(10) 0.0556(8) Uani 1 1 d . . . S14 S -0.1826(4) 0.2300(2) 0.40445(19) 0.0711(19) Uani 0.740(14) 1 d P A 1 S14 S -0.1490(11) 0.1879(9) 0.3982(5) 0.081(9) Uani 0.260(14) 1 d P A 2 S15 S 0.3767(3) 0.40973(18) 0.3767(2) 0.127(2) Uani 1 1 d . . . N2 N -0.2232(6) 0.4339(4) 0.1090(3) 0.058(3) Uani 1 1 d . . . N1 N 0.0826(8) 0.1371(4) 0.1121(4) 0.074(3) Uiso 1 1 d . . . C1 C 0.1239(12) 0.0902(7) 0.1255(7) 0.105(5) Uiso 1 1 d . . . H1 H 0.1628 0.0845 0.1587 0.126 Uiso 1 1 calc R . . C2 C 0.1066(13) 0.0503(8) 0.0881(8) 0.115(6) Uiso 1 1 d . . . H2 H 0.1287 0.0171 0.0978 0.138 Uiso 1 1 calc R . . C3 C 0.0607(13) 0.0594(7) 0.0406(7) 0.104(5) Uiso 1 1 d . . . C4 C 0.0335(13) 0.1054(7) 0.0258(8) 0.114(6) Uiso 1 1 d . . . H4 H 0.0032 0.1115 -0.0088 0.137 Uiso 1 1 calc R . . C5 C 0.0482(12) 0.1461(7) 0.0602(7) 0.105(5) Uiso 1 1 d . . . H5 H 0.0346 0.1798 0.0482 0.126 Uiso 1 1 calc R . . C6 C 0.0447(16) 0.0126(9) 0.0021(9) 0.202(17) Uani 1 1 d . . . H6 H 0.0879 0.0024 -0.0158 0.243 Uiso 1 1 calc R . . C7 C 0.2155(5) 0.2546(3) 0.1101(3) 0.067(3) Uani 1 1 d G . . C8 C 0.2699(4) 0.2125(3) 0.1030(4) 0.188(14) Uani 1 1 d G . . H8 H 0.2897 0.1881 0.1291 0.226 Uiso 1 1 calc R . . C9 C 0.2948(5) 0.2069(4) 0.0570(4) 0.143(9) Uani 1 1 d G . . H9 H 0.3312 0.1787 0.0523 0.171 Uiso 1 1 calc R . . C10 C 0.2652(6) 0.2434(5) 0.0180(3) 0.139(9) Uani 1 1 d G . . H10 H 0.2819 0.2397 -0.0129 0.167 Uiso 1 1 calc R . . C11 C 0.2108(6) 0.2855(5) 0.0250(3) 0.175(11) Uani 1 1 d G . . H11 H 0.1911 0.3099 -0.0011 0.210 Uiso 1 1 calc R . . C12 C 0.1860(5) 0.2911(3) 0.0710(4) 0.186(14) Uani 1 1 d G . . H12 H 0.1496 0.3193 0.0757 0.223 Uiso 1 1 calc R . . C13 C -0.1464(5) 0.1615(3) 0.1096(3) 0.080(4) Uiso 1 1 d G . . C14 C -0.1181(6) 0.1154(3) 0.1359(4) 0.107(5) Uiso 1 1 d G . . H14 H -0.0658 0.1149 0.1647 0.129 Uiso 1 1 calc R . . C15 C -0.1681(7) 0.0701(3) 0.1191(5) 0.173(10) Uiso 1 1 d G . . H15 H -0.1492 0.0392 0.1367 0.207 Uiso 1 1 calc R . . C16 C -0.2464(7) 0.0708(4) 0.0760(5) 0.235(15) Uiso 1 1 d G . . H16 H -0.2798 0.0405 0.0648 0.281 Uiso 1 1 calc R . . C17 C -0.2746(5) 0.1169(5) 0.0497(4) 0.238(16) Uiso 1 1 d G . . H17 H -0.3270 0.1174 0.0208 0.286 Uiso 1 1 calc R . . C18 C -0.2246(4) 0.1623(4) 0.0664(4) 0.141(8) Uiso 1 1 d G . . H18 H -0.2435 0.1931 0.0488 0.169 Uiso 1 1 calc R . . C19 C 0.2047(10) 0.1216(4) 0.2556(4) 0.057(3) Uani 1 1 d . . . C20 C 0.1940(13) 0.0685(4) 0.2646(5) 0.085(5) Uani 1 1 d . . . H20 H 0.1366 0.0546 0.2670 0.102 Uiso 1 1 calc R . . C21 C 0.2749(18) 0.0379(6) 0.2696(6) 0.111(7) Uani 1 1 d . . . H21 H 0.2724 0.0025 0.2749 0.133 Uiso 1 1 calc R . . C22 C 0.3571(16) 0.0605(7) 0.2665(6) 0.106(6) Uani 1 1 d . . . H22 H 0.4098 0.0396 0.2685 0.128 Uiso 1 1 calc R . . C23 C 0.3658(12) 0.1117(5) 0.2609(5) 0.086(5) Uani 1 1 d . . . H23 H 0.4247 0.1256 0.2613 0.103 Uiso 1 1 calc R . . C24 C 0.2891(10) 0.1437(5) 0.2545(5) 0.066(3) Uani 1 1 d . . . H24 H 0.2941 0.1791 0.2495 0.079 Uiso 1 1 calc R . . C25 C 0.0693(10) 0.1523(5) 0.3711(5) 0.073(4) Uiso 1 1 d . . . C26 C -0.0115(15) 0.1203(8) 0.3564(8) 0.124(7) Uiso 1 1 d . A . H26 H -0.0722 0.1345 0.3467 0.149 Uiso 1 1 calc R . . C27 C 0.002(2) 0.0630(11) 0.3565(10) 0.183(11) Uiso 1 1 d . . . H27 H -0.0486 0.0400 0.3470 0.219 Uiso 1 1 calc R A . C28 C 0.0915(18) 0.0474(10) 0.3710(9) 0.144(8) Uiso 1 1 d . A . H28 H 0.0993 0.0117 0.3706 0.173 Uiso 1 1 calc R . . C29 C 0.1641(16) 0.0712(8) 0.3845(8) 0.124(7) Uiso 1 1 d . . . H29 H 0.2228 0.0546 0.3946 0.149 Uiso 1 1 calc R A . C30 C 0.1561(11) 0.1307(6) 0.3844(6) 0.089(4) Uiso 1 1 d . A . H30 H 0.2104 0.1513 0.3935 0.106 Uiso 1 1 calc R . . C31 C 0.3262(2) 0.24553(13) 0.37979(11) 0.052(3) Uani 1 1 d G . . C32 C 0.3077(2) 0.26845(14) 0.42281(10) 0.083(4) Uani 1 1 d G . . H32 H 0.2659 0.2962 0.4187 0.099 Uiso 1 1 calc R . . C33 C 0.3519(2) 0.24984(16) 0.47194(11) 0.110(6) Uani 1 1 d G . . H33 H 0.3396 0.2652 0.5007 0.132 Uiso 1 1 calc R . . C34 C 0.4145(2) 0.20832(16) 0.47806(13) 0.128(8) Uani 1 1 d G . . H34 H 0.4440 0.1959 0.5109 0.154 Uiso 1 1 calc R . . C35 C 0.4329(2) 0.18540(16) 0.43504(14) 0.175(12) Uani 1 1 d G . . H35 H 0.4748 0.1576 0.4391 0.210 Uiso 1 1 calc R . . C36 C 0.3888(2) 0.20400(14) 0.38590(13) 0.133(9) Uani 1 1 d G . . H36 H 0.4011 0.1887 0.3571 0.159 Uiso 1 1 calc R . . C37 C -0.2977(2) 0.21272(12) 0.23739(13) 0.100(5) Uiso 1 1 d G . . C38 C -0.3407(2) 0.24884(13) 0.26206(13) 0.141(8) Uiso 1 1 d G A . H38 H -0.3036 0.2697 0.2879 0.170 Uiso 1 1 calc R . . C39 C -0.4391(2) 0.25370(15) 0.24810(14) 0.34(3) Uiso 1 1 d G . . H39 H -0.4679 0.2779 0.2646 0.407 Uiso 1 1 calc R A . C40 C -0.4946(2) 0.22245(16) 0.20946(16) 0.185(11) Uiso 1 1 d G A . H40 H -0.5605 0.2257 0.2001 0.222 Uiso 1 1 calc R . . C41 C -0.4516(2) 0.18633(15) 0.18479(15) 0.171(10) Uiso 1 1 d G . . H41 H -0.4887 0.1654 0.1589 0.206 Uiso 1 1 calc R A . C42 C -0.3532(2) 0.18147(13) 0.19875(14) 0.247(16) Uiso 1 1 d G A . H42 H -0.3244 0.1573 0.1822 0.297 Uiso 1 1 calc R . . C43 C -0.30655(19) 0.31038(13) 0.11470(11) 0.059(3) Uani 1 1 d G . . C44 C -0.2816(2) 0.31197(14) 0.06841(10) 0.076(4) Uani 1 1 d G . . H44 H -0.2194 0.3196 0.0684 0.091 Uiso 1 1 calc R . . C45 C -0.3496(2) 0.30211(16) 0.02212(11) 0.105(6) Uani 1 1 d G . . H45 H -0.3329 0.3032 -0.0089 0.127 Uiso 1 1 calc R . . C46 C -0.4426(2) 0.29066(17) 0.02211(12) 0.132(9) Uani 1 1 d G . . H46 H -0.4881 0.2841 -0.0089 0.159 Uiso 1 1 calc R . . C47 C -0.4676(2) 0.28907(16) 0.06839(13) 0.156(10) Uani 1 1 d G . . H47 H -0.5298 0.2814 0.0684 0.187 Uiso 1 1 calc R . . C48 C -0.39954(18) 0.29893(14) 0.11469(12) 0.104(6) Uani 1 1 d G . . H48 H -0.4162 0.2979 0.1457 0.125 Uiso 1 1 calc R . . C49 C -0.14215(18) 0.47366(10) 0.24516(12) 0.063(3) Uiso 1 1 d G . . C50 C -0.1465(2) 0.52431(10) 0.22724(13) 0.088(4) Uiso 1 1 d G . . H50 H -0.1024 0.5359 0.2105 0.106 Uiso 1 1 calc R . . C51 C -0.2166(2) 0.55758(11) 0.23436(15) 0.114(6) Uiso 1 1 d G . . H51 H -0.2195 0.5915 0.2224 0.136 Uiso 1 1 calc R . . C52 C -0.2824(2) 0.54021(12) 0.25940(16) 0.180(10) Uiso 1 1 d G . . H52 H -0.3294 0.5625 0.2642 0.216 Uiso 1 1 calc R . . C53 C -0.2781(2) 0.48956(12) 0.27733(14) 0.219(14) Uiso 1 1 d G . . H53 H -0.3222 0.4779 0.2941 0.262 Uiso 1 1 calc R . . C54 C -0.20799(18) 0.45629(11) 0.27021(12) 0.122(6) Uiso 1 1 d G . . H54 H -0.2051 0.4224 0.2822 0.146 Uiso 1 1 calc R . . C55 C 0.0331(2) 0.41666(13) 0.09236(10) 0.041(2) Uani 1 1 d G . . C56 C 0.0454(2) 0.46403(12) 0.11780(11) 0.055(3) Uani 1 1 d G . . H56 H 0.0284 0.4678 0.1485 0.066 Uiso 1 1 calc R . . C57 C 0.0830(2) 0.50575(13) 0.09734(12) 0.076(4) Uani 1 1 d G . . H57 H 0.0913 0.5374 0.1144 0.091 Uiso 1 1 calc R . . C58 C 0.1084(2) 0.50010(15) 0.05146(12) 0.099(6) Uani 1 1 d G . . H58 H 0.1337 0.5280 0.0378 0.118 Uiso 1 1 calc R . . C59 C 0.0961(3) 0.45273(16) 0.02602(11) 0.092(5) Uani 1 1 d G . . H59 H 0.1131 0.4489 -0.0047 0.110 Uiso 1 1 calc R . . C60 C 0.0585(2) 0.41101(15) 0.04647(10) 0.067(3) Uani 1 1 d G . . H60 H 0.0502 0.3793 0.0294 0.081 Uiso 1 1 calc R . . C61 C 0.30868(17) 0.39317(14) 0.21033(11) 0.118(3) Uiso 0.608(11) 1 d PG B 3 C62 C 0.39958(17) 0.39469(15) 0.24400(12) 0.118(3) Uiso 0.608(11) 1 d PG B 3 H62 H 0.4077 0.3923 0.2794 0.142 Uiso 0.608(11) 1 calc PR B 3 C63 C 0.47830(18) 0.39981(17) 0.22472(14) 0.118(3) Uiso 0.608(11) 1 d PG B 3 H63 H 0.5391 0.4008 0.2473 0.142 Uiso 0.608(11) 1 calc PR B 3 C64 C 0.4661(2) 0.40340(18) 0.17178(14) 0.118(3) Uiso 0.608(11) 1 d PG B 3 H64 H 0.5188 0.4068 0.1589 0.142 Uiso 0.608(11) 1 calc PR B 3 C65 C 0.3752(2) 0.40188(17) 0.13811(13) 0.118(3) Uiso 0.608(11) 1 d PG B 3 H65 H 0.3671 0.4043 0.1027 0.142 Uiso 0.608(11) 1 calc PR B 3 C66 C 0.29651(19) 0.39677(15) 0.15738(12) 0.118(3) Uiso 0.608(11) 1 d PG B 3 H66 H 0.2357 0.3957 0.1349 0.142 Uiso 0.608(11) 1 calc PR B 3 C61B C 0.29972(17) 0.39156(14) 0.20178(11) 0.118(3) Uiso 0.392(11) 1 d PG B 4 C62B C 0.38047(17) 0.36356(15) 0.22657(12) 0.118(3) Uiso 0.392(11) 1 d PG B 4 H62B H 0.3918 0.3552 0.2613 0.142 Uiso 0.392(11) 1 calc PR B 4 C63B C 0.44429(19) 0.34811(17) 0.19942(13) 0.118(3) Uiso 0.392(11) 1 d PG B 4 H63B H 0.4983 0.3294 0.2160 0.142 Uiso 0.392(11) 1 calc PR B 4 C64B C 0.4274(2) 0.36066(18) 0.14748(14) 0.118(3) Uiso 0.392(11) 1 d PG B 4 H64B H 0.4701 0.3503 0.1293 0.142 Uiso 0.392(11) 1 calc PR B 4 C65B C 0.3466(2) 0.38865(17) 0.12269(13) 0.118(3) Uiso 0.392(11) 1 d PG B 4 H65B H 0.3353 0.3970 0.0879 0.142 Uiso 0.392(11) 1 calc PR B 4 C66B C 0.28280(19) 0.40410(15) 0.14984(11) 0.118(3) Uiso 0.392(11) 1 d PG B 4 H66B H 0.2288 0.4228 0.1333 0.142 Uiso 0.392(11) 1 calc PR B 4 C67 C -0.0811(2) 0.36523(12) 0.39408(10) 0.095(5) Uiso 1 1 d G . . C68 C -0.0451(2) 0.33326(14) 0.43643(9) 0.098(5) Uiso 1 1 d G A . H68 H -0.0377 0.2980 0.4316 0.117 Uiso 1 1 calc R . . C69 C -0.0201(3) 0.35395(15) 0.48598(10) 0.134(7) Uiso 1 1 d G . . H69 H 0.0040 0.3326 0.5143 0.161 Uiso 1 1 calc R A . C70 C -0.0312(3) 0.40662(16) 0.49317(10) 0.164(9) Uiso 1 1 d G A . H70 H -0.0145 0.4205 0.5263 0.196 Uiso 1 1 calc R . . C71 C -0.0672(2) 0.43859(14) 0.45082(11) 0.155(9) Uiso 1 1 d G . . H71 H -0.0746 0.4738 0.4556 0.186 Uiso 1 1 calc R A . C72 C -0.0922(2) 0.41789(13) 0.40128(11) 0.105(5) Uiso 1 1 d G A . H72 H -0.1163 0.4393 0.3729 0.126 Uiso 1 1 calc R . . C73 C 0.1362(2) 0.44005(11) 0.37644(10) 0.086(4) Uiso 1 1 d G B . C74 C 0.1286(2) 0.48128(11) 0.34238(11) 0.078(4) Uiso 1 1 d G . . H74 H 0.1210 0.4751 0.3075 0.094 Uiso 1 1 calc R B . C75 C 0.1322(2) 0.53182(11) 0.36051(13) 0.132(7) Uiso 1 1 d G B . H75 H 0.1271 0.5594 0.3377 0.158 Uiso 1 1 calc R . . C76 C 0.1435(3) 0.54113(12) 0.41271(13) 0.252(17) Uiso 1 1 d G . . H76 H 0.1459 0.5750 0.4248 0.302 Uiso 1 1 calc R B . C77 C 0.1511(3) 0.49990(13) 0.44678(12) 0.43(3) Uiso 1 1 d G B . H77 H 0.1587 0.5061 0.4817 0.511 Uiso 1 1 calc R . . C78 C 0.1475(2) 0.44936(13) 0.42864(10) 0.233(15) Uiso 1 1 d G . . H78 H 0.1526 0.4218 0.4514 0.279 Uiso 1 1 calc R B . C79 C -0.2444(3) 0.16931(15) 0.39494(14) 0.068(3) Uiso 1 1 d G . . C80 C -0.3401(3) 0.16563(16) 0.36839(15) 0.125(7) Uiso 1 1 d G A . H80 H -0.3714 0.1939 0.3501 0.150 Uiso 1 1 calc R . . C81 C -0.3890(3) 0.11963(17) 0.36922(17) 0.124(7) Uiso 1 1 d G . . H81 H -0.4531 0.1172 0.3515 0.148 Uiso 1 1 calc R A . C82 C -0.3422(3) 0.07731(17) 0.39659(18) 0.131(7) Uiso 1 1 d G A . H82 H -0.3749 0.0465 0.3971 0.158 Uiso 1 1 calc R . . C83 C -0.2465(3) 0.08099(16) 0.42315(17) 0.151(8) Uiso 1 1 d G . . H83 H -0.2152 0.0527 0.4415 0.181 Uiso 1 1 calc R A . C84 C -0.1976(3) 0.12699(15) 0.42233(15) 0.153(9) Uiso 1 1 d G A . H84 H -0.1335 0.1295 0.4401 0.183 Uiso 1 1 calc R . . C85 C 0.47180(17) 0.38460(16) 0.37551(12) 0.127(7) Uiso 1 1 d G B . C86 C 0.53216(17) 0.42376(17) 0.36829(14) 0.28(2) Uiso 1 1 d G . . H86 H 0.5084 0.4569 0.3592 0.341 Uiso 1 1 calc R B . C87 C 0.62806(17) 0.41348(19) 0.37461(16) 0.258(17) Uiso 1 1 d G B . H87 H 0.6684 0.4397 0.3698 0.309 Uiso 1 1 calc R . . C88 C 0.66359(16) 0.3640(2) 0.38816(16) 0.152(9) Uiso 1 1 d G . . H88 H 0.7277 0.3571 0.3924 0.182 Uiso 1 1 calc R B . C89 C 0.60322(17) 0.32485(19) 0.39539(15) 0.164(9) Uiso 1 1 d G B . H89 H 0.6270 0.2918 0.4044 0.197 Uiso 1 1 calc R . . C90 C 0.50733(17) 0.33515(17) 0.38906(13) 0.112(6) Uiso 1 1 d G . . H90 H 0.4669 0.3089 0.3939 0.135 Uiso 1 1 calc R B . C91 C -0.3030(8) 0.4444(6) 0.1238(5) 0.080(4) Uani 1 1 d . . . H91 H -0.3027 0.4398 0.1581 0.096 Uiso 1 1 calc R . . C92 C -0.3844(10) 0.4618(8) 0.0887(6) 0.112(7) Uani 1 1 d . . . H92 H -0.4353 0.4732 0.1004 0.135 Uiso 1 1 calc R . . C93 C -0.3916(13) 0.4625(10) 0.0381(7) 0.142(9) Uani 1 1 d . . . C94 C -0.3131(11) 0.4527(8) 0.0233(5) 0.110(6) Uani 1 1 d . . . H94 H -0.3134 0.4571 -0.0111 0.132 Uiso 1 1 calc R . . C95 C -0.2316(9) 0.4359(6) 0.0589(5) 0.078(4) Uani 1 1 d . . . H95 H -0.1802 0.4256 0.0472 0.094 Uiso 1 1 calc R . . C96 C -0.5041(18) 0.4755(7) -0.0002(9) 0.148(9) Uani 1 1 d . . . H96 H -0.5545 0.4539 -0.0159 0.178 Uiso 1 1 calc 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 Zn1 0.0951(10) 0.0298(6) 0.0278(6) -0.0081(5) -0.0023(6) 0.0067(6) Zn2 0.0385(6) 0.0353(6) 0.0255(5) 0.0006(4) 0.0008(4) 0.0007(5) Zn3 0.0470(7) 0.0565(8) 0.0361(7) 0.0094(5) -0.0087(5) -0.0198(6) Zn4 0.0351(5) 0.0312(6) 0.0287(6) -0.0020(4) 0.0080(4) 0.0016(4) Zn5 0.0297(6) 0.0535(7) 0.0339(6) 0.0005(5) 0.0049(4) 0.0041(5) Zn6 0.0441(7) 0.0612(8) 0.0305(6) -0.0069(5) 0.0071(5) 0.0130(6) Zn7 0.0376(7) 0.1137(13) 0.0477(8) 0.0354(8) 0.0088(6) -0.0026(7) Zn8 0.0403(7) 0.0385(7) 0.0624(8) -0.0062(6) -0.0145(6) -0.0036(5) S1 0.0668(17) 0.0412(14) 0.0335(13) -0.0047(11) 0.0091(12) 0.0189(13) S2 0.080(2) 0.0458(15) 0.0332(14) -0.0010(11) -0.0135(13) -0.0164(14) S3 0.0781(19) 0.0315(13) 0.0345(14) -0.0029(10) -0.0031(13) -0.0027(13) S4 0.0293(11) 0.0333(12) 0.0249(11) -0.0002(9) 0.0024(9) -0.0030(9) S5 0.0420(14) 0.0648(17) 0.0338(14) 0.0108(12) 0.0062(11) 0.0038(12) S6 0.0327(12) 0.0395(13) 0.0359(13) 0.0005(10) 0.0020(10) 0.0056(10) S7 0.069(2) 0.113(3) 0.064(2) 0.046(2) -0.0231(17) -0.053(2) S8 0.0312(12) 0.086(2) 0.0368(14) 0.0128(13) 0.0014(10) -0.0084(13) S9 0.0499(15) 0.0496(15) 0.0376(14) -0.0071(11) 0.0136(11) 0.0008(12) S10 0.0320(11) 0.0479(14) 0.0284(12) -0.0015(10) 0.0052(9) 0.0001(10) S11 0.0320(12) 0.0316(12) 0.0535(15) -0.0053(11) 0.0043(11) -0.0022(9) S12 0.0616(19) 0.122(3) 0.0574(19) 0.0394(19) 0.0357(16) 0.043(2) S13 0.0644(18) 0.0473(16) 0.0403(15) -0.0147(12) -0.0109(13) 0.0156(13) S14 0.087(3) 0.072(4) 0.069(3) 0.000(2) 0.046(3) -0.004(3) S14 0.066(9) 0.15(2) 0.035(7) 0.008(8) 0.023(6) -0.039(11) S15 0.097(3) 0.092(3) 0.141(4) -0.008(3) -0.057(3) -0.042(3) N2 0.042(5) 0.092(7) 0.036(5) 0.004(5) 0.006(4) 0.027(5) C6 0.21(3) 0.16(2) 0.149(17) -0.135(16) -0.104(19) 0.11(2) C7 0.087(9) 0.069(8) 0.051(7) -0.025(6) 0.028(7) -0.002(7) C8 0.101(14) 0.31(3) 0.16(2) -0.15(2) 0.036(14) 0.043(18) C9 0.16(2) 0.18(2) 0.111(16) -0.056(16) 0.078(15) 0.023(17) C10 0.098(14) 0.23(3) 0.112(16) -0.047(17) 0.065(12) -0.045(16) C11 0.23(3) 0.23(3) 0.098(16) 0.048(17) 0.095(18) 0.06(2) C12 0.31(3) 0.20(2) 0.092(14) 0.074(15) 0.128(19) 0.16(2) C19 0.112(10) 0.024(5) 0.031(5) 0.002(4) 0.011(6) 0.018(6) C20 0.166(15) 0.033(6) 0.050(7) 0.001(5) 0.019(8) 0.016(8) C21 0.22(2) 0.036(8) 0.078(11) 0.006(7) 0.037(14) 0.044(12) C22 0.156(18) 0.084(13) 0.075(11) 0.005(9) 0.024(12) 0.068(12) C23 0.110(12) 0.062(9) 0.082(10) 0.010(7) 0.023(9) 0.041(8) C24 0.094(10) 0.039(6) 0.066(8) 0.003(6) 0.025(7) 0.015(7) C31 0.053(6) 0.055(7) 0.037(6) -0.004(5) -0.004(5) 0.018(5) C32 0.075(9) 0.110(12) 0.048(8) 0.001(7) -0.007(6) 0.031(8) C33 0.127(14) 0.168(17) 0.026(7) -0.004(8) 0.003(8) 0.049(13) C34 0.130(15) 0.19(2) 0.054(10) 0.028(11) 0.004(9) 0.085(15) C35 0.21(2) 0.22(3) 0.070(12) 0.032(14) -0.004(14) 0.15(2) C36 0.175(18) 0.159(17) 0.055(9) 0.018(10) 0.016(10) 0.124(16) C43 0.041(6) 0.079(8) 0.044(6) 0.012(6) -0.011(5) -0.024(6) C44 0.059(8) 0.103(11) 0.053(8) 0.008(7) -0.005(6) -0.024(7) C45 0.135(15) 0.103(12) 0.046(8) 0.007(8) -0.029(9) -0.030(11) C46 0.086(12) 0.107(14) 0.145(18) 0.001(13) -0.069(12) -0.015(10) C47 0.091(14) 0.22(3) 0.111(16) 0.021(17) -0.048(12) -0.046(15) C48 0.050(8) 0.152(16) 0.094(12) 0.022(11) -0.007(8) -0.026(9) C55 0.035(5) 0.053(6) 0.030(5) 0.007(4) 0.001(4) 0.010(4) C56 0.052(6) 0.056(7) 0.060(7) 0.006(6) 0.018(5) -0.009(5) C57 0.086(9) 0.062(8) 0.077(9) 0.017(7) 0.020(7) -0.012(7) C58 0.095(11) 0.141(15) 0.059(9) 0.050(9) 0.019(8) -0.037(11) C59 0.107(12) 0.118(13) 0.057(9) 0.015(9) 0.033(8) -0.028(10) C60 0.071(8) 0.088(9) 0.046(7) 0.000(6) 0.021(6) -0.005(7) C91 0.053(7) 0.125(13) 0.062(8) 0.001(8) 0.017(6) 0.020(8) C92 0.059(9) 0.20(2) 0.075(11) 0.004(12) 0.009(8) 0.051(11) C93 0.090(12) 0.24(3) 0.070(11) -0.014(13) -0.024(9) 0.102(14) C94 0.093(11) 0.183(18) 0.047(8) 0.028(10) 0.006(7) 0.073(12) C95 0.054(7) 0.129(13) 0.052(8) 0.018(8) 0.015(6) 0.028(8) C96 0.154(17) 0.100(14) 0.151(17) 0.029(16) -0.028(15) 0.018(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Zn1 N1 2.007(11) . ? Zn1 S1 2.331(3) . ? Zn1 S3 2.334(3) . ? Zn1 S2 2.361(4) . ? Zn2 S6 2.340(3) . ? Zn2 S5 2.342(3) . ? Zn2 S4 2.347(2) . ? Zn2 S3 2.370(3) . ? Zn3 S7 2.321(3) . ? Zn3 S8 2.332(3) . ? Zn3 S2 2.334(4) . ? Zn3 S4 2.349(2) . ? Zn4 S11 2.316(3) . ? Zn4 S4 2.340(2) . ? Zn4 S1 2.343(3) . ? Zn4 S10 2.374(3) . ? Zn5 N2 2.020(8) . ? Zn5 S9 2.330(3) . ? Zn5 S8 2.332(3) . ? Zn5 S10 2.346(3) . ? Zn6 S12 2.293(4) . ? Zn6 S13 2.307(3) . ? Zn6 S4 2.346(2) . ? Zn6 S9 2.366(3) . ? Zn7 S14 2.279(13) . ? Zn7 S14 2.318(5) . ? Zn7 S7 2.381(4) . ? Zn7 S5 2.392(3) . ? Zn7 S12 2.400(4) . ? Zn8 S15 2.256(4) . ? Zn8 S13 2.372(4) . ? Zn8 S6 2.385(3) . ? Zn8 S11 2.418(3) . ? S1 C7 1.741(7) . ? S2 C13 1.771(8) . ? S3 C19 1.835(13) . ? S5 C25 1.762(14) . ? S6 C31 1.780(3) . ? S7 C37 1.775(5) . ? S8 C43 1.773(3) . ? S9 C49 1.820(4) . ? S10 C55 1.767(4) . ? S11 C61 1.726(4) . ? S11 C61B 1.755(4) . ? S12 C67 1.882(5) . ? S13 C73 1.733(4) . ? S14 C79 1.793(6) . ? S14 C79 1.454(13) . ? S15 C85 1.542(7) . ? N2 C95 1.321(14) . ? N2 C91 1.356(15) . ? N1 C1 1.356(19) . ? N1 C5 1.370(19) . ? C1 C2 1.42(2) . ? C1 H1 0.9300 . ? C2 C3 1.29(2) . ? C2 H2 0.9300 . ? C3 C4 1.28(2) . ? C3 C6 1.57(2) . ? C4 C5 1.38(2) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C6 1.44(6) 3 ? C6 H6 0.9300 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 H8 0.9300 . ? C9 C10 1.3900 . ? C9 H9 0.9300 . ? C10 C11 1.3900 . ? C10 H10 0.9300 . ? C11 C12 1.3900 . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C18 1.3900 . ? C13 C14 1.3901 . ? C14 C15 1.3900 . ? C14 H14 0.9300 . ? C15 C16 1.3900 . ? C15 H15 0.9300 . ? C16 C17 1.3900 . ? C16 H16 0.9300 . ? C17 C18 1.3900 . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C24 1.366(18) . ? C19 C20 1.410(15) . ? C20 C21 1.40(2) . ? C20 H20 0.9300 . ? C21 C22 1.36(3) . ? C21 H21 0.9300 . ? C22 C23 1.34(2) . ? C22 H22 0.9300 . ? C23 C24 1.363(17) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.342(19) . ? C25 C26 1.41(2) . ? C26 C27 1.49(3) . ? C26 H26 0.9300 . ? C27 C28 1.32(3) . ? C27 H27 0.9300 . ? C28 C29 1.19(3) . ? C28 H28 0.9300 . ? C29 C30 1.54(2) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C32 H32 0.9300 . ? C33 C34 1.3900 . ? C33 H33 0.9300 . ? C34 C35 1.3900 . ? C34 H34 0.9300 . ? C35 C36 1.3900 . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C42 1.3900 . ? C37 C38 1.3900 . ? C38 C39 1.3900 . ? C38 H38 0.9300 . ? C39 C40 1.3900 . ? C39 H39 0.9300 . ? C40 C41 1.3900 . ? C40 H40 0.9300 . ? C41 C42 1.3901 . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C44 1.3899 . ? C43 C48 1.3901 . ? C44 C45 1.3900 . ? C44 H44 0.9300 . ? C45 C46 1.3900 . ? C45 H45 0.9300 . ? C46 C47 1.3900 . ? C46 H46 0.9300 . ? C47 C48 1.3900 . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C50 1.3900 . ? C49 C54 1.3901 . ? C50 C51 1.3900 . ? C50 H50 0.9300 . ? C51 C52 1.3899 . ? C51 H51 0.9300 . ? C52 C53 1.3901 . ? C52 H52 0.9300 . ? C53 C54 1.3899 . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C56 1.3900 . ? C55 C60 1.3900 . ? C56 C57 1.3901 . ? C56 H56 0.9300 . ? C57 C58 1.3898 . ? C57 H57 0.9300 . ? C58 C59 1.3901 . ? C58 H58 0.9300 . ? C59 C60 1.3900 . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.3900 . ? C61 C66 1.3901 . ? C62 C63 1.3900 . ? C62 H62 0.9300 . ? C63 C64 1.3900 . ? C63 H63 0.9300 . ? C64 C65 1.3900 . ? C64 H64 0.9300 . ? C65 C66 1.3900 . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? C61B C62B 1.3900 . ? C61B C66B 1.3901 . ? C62B C63B 1.3900 . ? C62B H62B 0.9300 . ? C63B C64B 1.3900 . ? C63B H63B 0.9300 . ? C64B C65B 1.3900 . ? C64B H64B 0.9300 . ? C65B C66B 1.3899 . ? C65B H65B 0.9300 . ? C66B H66B 0.9300 . ? C67 C72 1.3899 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? C68 H68 0.9300 . ? C69 C70 1.3901 . ? C69 H69 0.9300 . ? C70 C71 1.3900 . ? C70 H70 0.9300 . ? C71 C72 1.3900 . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 C74 1.3900 . ? C73 C78 1.3901 . ? C74 C75 1.3899 . ? C74 H74 0.9300 . ? C75 C76 1.3900 . ? C75 H75 0.9300 . ? C76 C77 1.3900 . ? C76 H76 0.9300 . ? C77 C78 1.3900 . ? C77 H77 0.9300 . ? C78 H78 0.9300 . ? C79 C80 1.3900 . ? C79 C84 1.3901 . ? C80 C81 1.3900 . ? C80 H80 0.9300 . ? C81 C82 1.3899 . ? C81 H81 0.9300 . ? C82 C83 1.3900 . ? C82 H82 0.9300 . ? C83 C84 1.3900 . ? C83 H83 0.9300 . ? C84 H84 0.9300 . ? C85 C86 1.3899 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C86 H86 0.9300 . ? C87 C88 1.3901 . ? C87 H87 0.9300 . ? C88 C89 1.3900 . ? C88 H88 0.9300 . ? C89 C90 1.3900 . ? C89 H89 0.9300 . ? C90 H90 0.9300 . ? C91 C92 1.378(18) . ? C91 H91 0.9300 . ? C92 C93 1.34(2) . ? C92 H92 0.9300 . ? C93 C94 1.34(2) . ? C93 C96 1.72(2) . ? C94 C95 1.380(17) . ? C94 H94 0.9300 . ? C95 H95 0.9300 . ? C96 C96 1.27(4) 3_465 ? C96 H96 0.9300 . ? 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 N1 Zn1 S1 111.7(3) . . ? N1 Zn1 S3 111.7(3) . . ? S1 Zn1 S3 106.62(10) . . ? N1 Zn1 S2 100.8(3) . . ? S1 Zn1 S2 114.46(10) . . ? S3 Zn1 S2 111.69(13) . . ? S6 Zn2 S5 116.61(10) . . ? S6 Zn2 S4 105.90(9) . . ? S5 Zn2 S4 107.27(9) . . ? S6 Zn2 S3 117.14(11) . . ? S5 Zn2 S3 105.85(11) . . ? S4 Zn2 S3 102.83(9) . . ? S7 Zn3 S8 110.70(15) . . ? S7 Zn3 S2 118.89(15) . . ? S8 Zn3 S2 110.68(11) . . ? S7 Zn3 S4 110.30(10) . . ? S8 Zn3 S4 103.26(10) . . ? S2 Zn3 S4 101.53(11) . . ? S11 Zn4 S4 106.03(9) . . ? S11 Zn4 S1 112.09(10) . . ? S4 Zn4 S1 101.97(10) . . ? S11 Zn4 S10 115.84(10) . . ? S4 Zn4 S10 103.57(9) . . ? S1 Zn4 S10 115.41(9) . . ? N2 Zn5 S9 114.6(3) . . ? N2 Zn5 S8 97.9(3) . . ? S9 Zn5 S8 110.11(11) . . ? N2 Zn5 S10 108.1(3) . . ? S9 Zn5 S10 111.08(10) . . ? S8 Zn5 S10 114.56(11) . . ? S12 Zn6 S13 110.14(13) . . ? S12 Zn6 S4 105.90(13) . . ? S13 Zn6 S4 106.29(10) . . ? S12 Zn6 S9 117.94(11) . . ? S13 Zn6 S9 113.22(11) . . ? S4 Zn6 S9 102.09(9) . . ? S14 Zn7 S14 30.9(6) . . ? S14 Zn7 S7 109.3(4) . . ? S14 Zn7 S7 123.14(17) . . ? S14 Zn7 S5 95.0(5) . . ? S14 Zn7 S5 112.32(17) . . ? S7 Zn7 S5 107.44(14) . . ? S14 Zn7 S12 128.4(6) . . ? S14 Zn7 S12 97.95(19) . . ? S7 Zn7 S12 108.16(13) . . ? S5 Zn7 S12 106.21(12) . . ? S15 Zn8 S13 101.00(19) . . ? S15 Zn8 S6 122.08(15) . . ? S13 Zn8 S6 104.69(10) . . ? S15 Zn8 S11 116.83(16) . . ? S13 Zn8 S11 105.95(10) . . ? S6 Zn8 S11 104.51(9) . . ? C7 S1 Zn1 105.0(2) . . ? C7 S1 Zn4 117.1(3) . . ? Zn1 S1 Zn4 101.19(12) . . ? C13 S2 Zn3 110.4(3) . . ? C13 S2 Zn1 101.8(3) . . ? Zn3 S2 Zn1 101.78(10) . . ? C19 S3 Zn1 102.6(4) . . ? C19 S3 Zn2 110.6(4) . . ? Zn1 S3 Zn2 101.31(10) . . ? Zn4 S4 Zn6 109.20(10) . . ? Zn4 S4 Zn2 107.87(9) . . ? Zn6 S4 Zn2 107.30(9) . . ? Zn4 S4 Zn3 113.92(9) . . ? Zn6 S4 Zn3 108.85(10) . . ? Zn2 S4 Zn3 109.50(10) . . ? C25 S5 Zn2 100.4(5) . . ? C25 S5 Zn7 108.4(5) . . ? Zn2 S5 Zn7 108.74(10) . . ? C31 S6 Zn2 102.58(16) . . ? C31 S6 Zn8 108.32(16) . . ? Zn2 S6 Zn8 108.50(10) . . ? C37 S7 Zn3 103.03(18) . . ? C37 S7 Zn7 106.8(3) . . ? Zn3 S7 Zn7 105.10(14) . . ? C43 S8 Zn3 107.03(19) . . ? C43 S8 Zn5 107.68(16) . . ? Zn3 S8 Zn5 101.97(11) . . ? C49 S9 Zn5 101.32(15) . . ? C49 S9 Zn6 114.11(16) . . ? Zn5 S9 Zn6 102.18(11) . . ? C55 S10 Zn5 107.64(16) . . ? C55 S10 Zn4 106.52(13) . . ? Zn5 S10 Zn4 100.00(9) . . ? C61 S11 C61B 7.7 . . ? C61 S11 Zn4 107.64(17) . . ? C61B S11 Zn4 101.27(16) . . ? C61 S11 Zn8 107.28(15) . . ? C61B S11 Zn8 114.00(15) . . ? Zn4 S11 Zn8 108.63(11) . . ? C67 S12 Zn6 97.7(2) . . ? C67 S12 Zn7 111.96(17) . . ? Zn6 S12 Zn7 110.03(13) . . ? C73 S13 Zn6 107.71(15) . . ? C73 S13 Zn8 107.03(19) . . ? Zn6 S13 Zn8 109.00(12) . . ? C79 S14 Zn7 107.3(3) . . ? C79 S14 Zn7 124.5(9) . . ? C85 S15 Zn8 105.5(3) . . ? C95 N2 C91 116.2(10) . . ? C95 N2 Zn5 123.3(8) . . ? C91 N2 Zn5 115.8(8) . . ? C1 N1 C5 116.0(14) . . ? C1 N1 Zn1 124.3(11) . . ? C5 N1 Zn1 119.7(11) . . ? N1 C1 C2 118.6(17) . . ? N1 C1 H1 120.7 . . ? C2 C1 H1 120.7 . . ? C3 C2 C1 121(2) . . ? C3 C2 H2 119.5 . . ? C1 C2 H2 119.5 . . ? C4 C3 C2 121(2) . . ? C4 C3 C6 122.1(19) . . ? C2 C3 C6 117.3(19) . . ? C3 C4 C5 121(2) . . ? C3 C4 H4 119.3 . . ? C5 C4 H4 119.3 . . ? N1 C5 C4 120.0(18) . . ? N1 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C6 C6 C3 112(2) 3 . ? C6 C6 H6 124.1 3 . ? C3 C6 H6 124.1 . . ? C8 C7 C12 120.0 . . ? C8 C7 S1 115.3(5) . . ? C12 C7 S1 124.7(5) . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C8 C9 C10 120.0 . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C7 120.0 . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C18 C13 C14 120.0 . . ? C18 C13 S2 116.8(4) . . ? C14 C13 S2 123.2(4) . . ? C15 C14 C13 120.0 . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? C24 C19 C20 123.6(13) . . ? C24 C19 S3 122.8(8) . . ? C20 C19 S3 113.6(12) . . ? C21 C20 C19 115.8(16) . . ? C21 C20 H20 122.1 . . ? C19 C20 H20 122.1 . . ? C22 C21 C20 119.4(15) . . ? C22 C21 H21 120.3 . . ? C20 C21 H21 120.3 . . ? C23 C22 C21 122.9(17) . . ? C23 C22 H22 118.6 . . ? C21 C22 H22 118.6 . . ? C22 C23 C24 120.8(18) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C23 C24 C19 117.4(12) . . ? C23 C24 H24 121.3 . . ? C19 C24 H24 121.3 . . ? C30 C25 C26 119.4(16) . . ? C30 C25 S5 120.7(12) . . ? C26 C25 S5 119.5(13) . . ? C25 C26 C27 119(2) . . ? C25 C26 H26 120.6 . . ? C27 C26 H26 120.6 . . ? C28 C27 C26 115(3) . . ? C28 C27 H27 122.5 . . ? C26 C27 H27 122.5 . . ? C29 C28 C27 131(3) . . ? C29 C28 H28 114.4 . . ? C27 C28 H28 114.4 . . ? C28 C29 C30 117(2) . . ? C28 C29 H29 121.6 . . ? C30 C29 H29 121.6 . . ? C25 C30 C29 118.7(16) . . ? C25 C30 H30 120.6 . . ? C29 C30 H30 120.6 . . ? C32 C31 C36 120.0 . . ? C32 C31 S6 120.90(12) . . ? C36 C31 S6 119.05(12) . . ? C33 C32 C31 120.0 . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C34 C33 C32 120.0 . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 120.0 . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 C36 120.0 . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? C42 C37 C38 120.0 . . ? C42 C37 S7 117.21(18) . . ? C38 C37 S7 122.75(18) . . ? C39 C38 C37 120.0 . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C38 C39 C40 120.0 . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? C39 C40 C41 120.0 . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C37 C42 C41 120.0 . . ? C37 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C44 C43 C48 120.0 . . ? C44 C43 S8 122.21(13) . . ? C48 C43 S8 117.66(13) . . ? C43 C44 C45 120.0 . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C47 C46 C45 120.0 . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C46 C47 C48 120.0 . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C47 C48 C43 120.0 . . ? C47 C48 H48 120.0 . . ? C43 C48 H48 120.0 . . ? C50 C49 C54 120.0 . . ? C50 C49 S9 117.68(12) . . ? C54 C49 S9 122.32(12) . . ? C51 C50 C49 120.0 . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C52 C51 C50 120.0 . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 H52 120.0 . . ? C53 C52 H52 120.0 . . ? C54 C53 C52 120.0 . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C49 120.0 . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C56 C55 C60 120.0 . . ? C56 C55 S10 123.13(12) . . ? C60 C55 S10 116.87(12) . . ? C55 C56 C57 120.0 . . ? C55 C56 H56 120.0 . . ? C57 C56 H56 120.0 . . ? C58 C57 C56 120.0 . . ? C58 C57 H57 120.0 . . ? C56 C57 H57 120.0 . . ? C57 C58 C59 120.0 . . ? C57 C58 H58 120.0 . . ? C59 C58 H58 120.0 . . ? C60 C59 C58 120.0 . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C59 C60 C55 120.0 . . ? C59 C60 H60 120.0 . . ? C55 C60 H60 120.0 . . ? C62 C61 C66 120.0 . . ? C62 C61 S11 120.52(12) . . ? C66 C61 S11 119.36(12) . . ? C63 C62 C61 120.0 . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 120.0 . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C63 C64 C65 120.0 . . ? C63 C64 H64 120.0 . . ? C65 C64 H64 120.0 . . ? C66 C65 C64 120.0 . . ? C66 C65 H65 120.0 . . ? C64 C65 H65 120.0 . . ? C65 C66 C61 120.0 . . ? C65 C66 H66 120.0 . . ? C61 C66 H66 120.0 . . ? C62B C61B C66B 120.0 . . ? C62B C61B S11 114.18(12) . . ? C66B C61B S11 122.92(11) . . ? C63B C62B C61B 120.0 . . ? C63B C62B H62B 120.0 . . ? C61B C62B H62B 120.0 . . ? C62B C63B C64B 120.0 . . ? C62B C63B H63B 120.0 . . ? C64B C63B H63B 120.0 . . ? C65B C64B C63B 120.0 . . ? C65B C64B H64B 120.0 . . ? C63B C64B H64B 120.0 . . ? C66B C65B C64B 120.0 . . ? C66B C65B H65B 120.0 . . ? C64B C65B H65B 120.0 . . ? C65B C66B C61B 120.0 . . ? C65B C66B H66B 120.0 . . ? C61B C66B H66B 120.0 . . ? C72 C67 C68 120.0 . . ? C72 C67 S12 123.87(13) . . ? C68 C67 S12 115.90(14) . . ? C67 C68 C69 120.0 . . ? C67 C68 H68 120.0 . . ? C69 C68 H68 120.0 . . ? C68 C69 C70 120.0 . . ? C68 C69 H69 120.0 . . ? C70 C69 H69 120.0 . . ? C71 C70 C69 120.0 . . ? C71 C70 H70 120.0 . . ? C69 C70 H70 120.0 . . ? C70 C71 C72 120.0 . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C67 C72 C71 120.0 . . ? C67 C72 H72 120.0 . . ? C71 C72 H72 120.0 . . ? C74 C73 C78 120.0 . . ? C74 C73 S13 123.72(13) . . ? C78 C73 S13 116.29(13) . . ? C75 C74 C73 120.0 . . ? C75 C74 H74 120.0 . . ? C73 C74 H74 120.0 . . ? C74 C75 C76 120.0 . . ? C74 C75 H75 120.0 . . ? C76 C75 H75 120.0 . . ? C77 C76 C75 120.0 . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C77 C78 C73 120.0 . . ? C77 C78 H78 120.0 . . ? C73 C78 H78 120.0 . . ? C80 C79 C84 120.0 . . ? C80 C79 S14 150.2(6) . . ? C84 C79 S14 84.4(9) . . ? C80 C79 S14 122.0(2) . . ? C84 C79 S14 117.2(2) . . ? S14 C79 S14 42.8(9) . . ? C79 C80 C81 120.0 . . ? C79 C80 H80 120.0 . . ? C81 C80 H80 120.0 . . ? C82 C81 C80 120.0 . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C81 C82 C83 120.0 . . ? C81 C82 H82 120.0 . . ? C83 C82 H82 120.0 . . ? C82 C83 C84 120.0 . . ? C82 C83 H83 120.0 . . ? C84 C83 H83 120.0 . . ? C83 C84 C79 120.0 . . ? C83 C84 H84 120.0 . . ? C79 C84 H84 120.0 . . ? C86 C85 C90 120.0 . . ? C86 C85 S15 107.8(2) . . ? C90 C85 S15 131.0(2) . . ? C85 C86 C87 120.0 . . ? C85 C86 H86 120.0 . . ? C87 C86 H86 120.0 . . ? C86 C87 C88 120.0 . . ? C86 C87 H87 120.0 . . ? C88 C87 H87 120.0 . . ? C89 C88 C87 120.0 . . ? C89 C88 H88 120.0 . . ? C87 C88 H88 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H89 120.0 . . ? C88 C89 H89 120.0 . . ? C89 C90 C85 120.0 . . ? C89 C90 H90 120.0 . . ? C85 C90 H90 120.0 . . ? N2 C91 C92 121.0(13) . . ? N2 C91 H91 119.5 . . ? C92 C91 H91 119.5 . . ? C93 C92 C91 121.1(14) . . ? C93 C92 H92 119.5 . . ? C91 C92 H92 119.5 . . ? C94 C93 C92 117.7(13) . . ? C94 C93 C96 128.1(17) . . ? C92 C93 C96 114.1(17) . . ? C93 C94 C95 120.0(14) . . ? C93 C94 H94 120.0 . . ? C95 C94 H94 120.0 . . ? N2 C95 C94 123.1(12) . . ? N2 C95 H95 118.4 . . ? C94 C95 H95 118.4 . . ? C96 C96 C93 97(2) 3_465 . ? C96 C96 H96 131.6 3_465 . ? C93 C96 H96 131.6 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.006 _refine_diff_density_min -1.868 _refine_diff_density_rms 0.170 data_2 _database_code_depnum_ccdc_archive 'CCDC 238690' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H84 Co N2 S15 Zn7' _chemical_formula_weight 2275.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.0847(15) _cell_length_b 18.4854(14) _cell_length_c 27.494(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.347(2) _cell_angle_gamma 90.00 _cell_volume 9671.8(13) _cell_formula_units_Z 4 _cell_measurement_temperature 238(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 6 _cell_measurement_theta_max 12 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.562 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4628 _exptl_absorpt_coefficient_mu 2.242 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.642 _exptl_absorpt_correction_T_max 0.718 _exptl_absorpt_process_details 'SADABS (Sheldrich, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 238(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57108 _diffrn_reflns_av_R_equivalents 0.1201 _diffrn_reflns_av_sigmaI/netI 0.1621 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17000 _reflns_number_gt 7945 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1996)' _computing_cell_refinement 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material ; 'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)' ; _refine_special_details ; The largest residual electron density peak is 2.09 e?^-3^, which is located at 1.50 ? from Zn7 atom; the deepest hole is -0.68 e?^-3^, which is located at 0.55 ? from Zn5 atom. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00021(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 17000 _refine_ls_number_parameters 1100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1587 _refine_ls_R_factor_gt 0.0783 _refine_ls_wR_factor_ref 0.1922 _refine_ls_wR_factor_gt 0.1781 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.09747(6) 0.25220(7) 0.71776(4) 0.0295(3) Uani 1 1 d . . . Zn2 Zn 0.25957(6) 0.14388(6) 0.75381(5) 0.0271(3) Uani 1 1 d . . . Zn3 Zn 0.16863(6) 0.24192(7) 0.85115(4) 0.0265(3) Uani 1 1 d . . . Zn4 Zn 0.25496(6) 0.35494(6) 0.75615(4) 0.0254(3) Uani 1 1 d . . . Zn5 Zn 0.36362(6) 0.25505(7) 0.85375(4) 0.0271(3) Uani 1 1 d . . . Zn6 Zn 0.41469(6) 0.25119(7) 0.72606(4) 0.0288(3) Uani 1 1 d . . . Co1 Co 0.28075(7) 0.06894(7) 0.88385(5) 0.0216(3) Uani 1 1 d . . . Zn7 Zn 0.26092(7) 0.42101(7) 0.89049(5) 0.0306(3) Uani 1 1 d . . . S1 S 0.13918(15) 0.37061(15) 0.72125(11) 0.0317(7) Uani 1 1 d . . . S2 S 0.17569(15) 0.16666(16) 0.68860(11) 0.0340(7) Uani 1 1 d . . . S3 S 0.07468(14) 0.20919(15) 0.79508(10) 0.0301(7) Uani 1 1 d . . . S4 S 0.26138(12) 0.24839(15) 0.80149(9) 0.0217(5) Uani 1 1 d . . . S5 S 0.23322(16) 0.04709(15) 0.80291(11) 0.0346(7) Uani 1 1 d . . . S6 S 0.37016(14) 0.13378(14) 0.72257(10) 0.0296(7) Uani 1 1 d . . . S7 S 0.32913(14) 0.33163(15) 0.69380(10) 0.0296(7) Uani 1 1 d . . . S8 S 0.44878(14) 0.29704(15) 0.80305(10) 0.0295(7) Uani 1 1 d . . . S9 S 0.38494(15) 0.13766(15) 0.87952(11) 0.0352(7) Uani 1 1 d . . . S10 S 0.34420(15) 0.33244(15) 0.91736(10) 0.0298(7) Uani 1 1 d . . . S11 S 0.15276(15) 0.35770(14) 0.88387(10) 0.0303(7) Uani 1 1 d . . . S12 S 0.29050(14) 0.44639(14) 0.80941(10) 0.0280(7) Uani 1 1 d . . . S13 S 0.28765(19) 0.52637(18) 0.92929(13) 0.0540(10) Uani 1 1 d . . . S14 S 0.19294(15) 0.15059(15) 0.90864(10) 0.0311(7) Uani 1 1 d . . . S15 S 0.3240(2) -0.02694(19) 0.92837(16) 0.0654(11) Uani 1 1 d . . . N1 N 0.0055(4) 0.2527(5) 0.6760(3) 0.033(2) Uani 1 1 d . . . N2 N 0.4997(5) 0.2467(5) 0.6855(3) 0.037(2) Uani 1 1 d . . . C1 C -0.0191(7) 0.1995(7) 0.6484(6) 0.087(6) Uani 1 1 d . . . H1 H 0.0111 0.1598 0.6454 0.104 Uiso 1 1 calc R . . C2 C -0.0812(7) 0.1950(7) 0.6241(6) 0.081(6) Uani 1 1 d . . . H2 H -0.0933 0.1521 0.6071 0.097 Uiso 1 1 calc R . . C3 C -0.1264(6) 0.2481(7) 0.6228(4) 0.038(3) Uani 1 1 d . . . C4 C -0.1029(8) 0.3080(8) 0.6506(7) 0.101(7) Uani 1 1 d . . . H4 H -0.1323 0.3485 0.6527 0.121 Uiso 1 1 calc R . . C5 C -0.0375(8) 0.3083(7) 0.6749(6) 0.081(6) Uani 1 1 d . . . H5 H -0.0225 0.3505 0.6917 0.097 Uiso 1 1 calc R . . C6 C 0.1191(6) 0.0897(6) 0.6781(4) 0.033(3) Uani 1 1 d . . . C7 C 0.1095(7) 0.0637(7) 0.6305(5) 0.053(4) Uani 1 1 d . . . H7 H 0.1388 0.0807 0.6070 0.064 Uiso 1 1 calc R . . C8 C 0.0580(10) 0.0133(8) 0.6170(6) 0.079(6) Uani 1 1 d . . . H8 H 0.0513 -0.0039 0.5848 0.095 Uiso 1 1 calc R . . C9 C 0.0162(8) -0.0110(8) 0.6537(7) 0.073(5) Uani 1 1 d . . . H9 H -0.0213 -0.0427 0.6456 0.087 Uiso 1 1 calc R . . C10 C 0.0292(7) 0.0106(7) 0.7002(6) 0.065(4) Uani 1 1 d . . . H10 H 0.0022 -0.0081 0.7246 0.078 Uiso 1 1 calc R . . C11 C 0.0812(6) 0.0594(6) 0.7121(5) 0.045(3) Uani 1 1 d . . . H11 H 0.0909 0.0722 0.7450 0.054 Uiso 1 1 calc R . . C12 C -0.0039(5) 0.2395(6) 0.8179(4) 0.029(3) Uani 1 1 d . . . C13 C -0.0435(7) 0.1953(8) 0.8449(5) 0.064(4) Uani 1 1 d . . . H13 H -0.0268 0.1484 0.8522 0.077 Uiso 1 1 calc R . . C14 C -0.1034(8) 0.2151(10) 0.8613(5) 0.077(5) Uani 1 1 d . . . H14 H -0.1280 0.1821 0.8796 0.092 Uiso 1 1 calc R . . C15 C -0.1311(7) 0.2829(9) 0.8524(6) 0.068(5) Uani 1 1 d . . . H15 H -0.1744 0.2962 0.8641 0.081 Uiso 1 1 calc R . . C16 C -0.0948(7) 0.3298(8) 0.8266(6) 0.071(5) Uani 1 1 d . . . H16 H -0.1121 0.3769 0.8210 0.086 Uiso 1 1 calc R . . C17 C -0.0310(6) 0.3088(7) 0.8078(5) 0.057(4) Uani 1 1 d . . . H17 H -0.0069 0.3411 0.7886 0.069 Uiso 1 1 calc R . . C18 C 0.1586(6) 0.3995(6) 0.6629(4) 0.037(3) Uani 1 1 d . . . C19 C 0.1600(7) 0.3585(6) 0.6226(4) 0.047(3) Uani 1 1 d . . . H19 H 0.1470 0.3097 0.6249 0.056 Uiso 1 1 calc R . . C20 C 0.1788(8) 0.3828(8) 0.5788(5) 0.062(4) Uani 1 1 d . . . H20 H 0.1784 0.3513 0.5518 0.074 Uiso 1 1 calc R . . C21 C 0.1981(8) 0.4534(9) 0.5744(5) 0.074(5) Uani 1 1 d . . . H21 H 0.2101 0.4712 0.5441 0.088 Uiso 1 1 calc R . . C22 C 0.2002(8) 0.4983(8) 0.6141(6) 0.071(5) Uani 1 1 d . . . H22 H 0.2150 0.5466 0.6117 0.085 Uiso 1 1 calc R . . C23 C 0.1800(7) 0.4713(7) 0.6580(5) 0.058(4) Uani 1 1 d . . . H23 H 0.1807 0.5021 0.6851 0.069 Uiso 1 1 calc R . . C24 C 0.2727(6) -0.0301(6) 0.7789(4) 0.033(3) Uani 1 1 d . . . C25 C 0.3428(6) -0.0375(6) 0.7734(5) 0.050(4) Uani 1 1 d . . . H25 H 0.3737 -0.0004 0.7846 0.060 Uiso 1 1 calc R . . C26 C 0.3691(7) -0.0978(6) 0.7521(5) 0.047(3) Uani 1 1 d . . . H26 H 0.4176 -0.1010 0.7485 0.057 Uiso 1 1 calc R . . C27 C 0.3258(8) -0.1533(7) 0.7358(5) 0.059(4) Uani 1 1 d . . . H27 H 0.3438 -0.1939 0.7204 0.071 Uiso 1 1 calc R . . C28 C 0.2574(9) -0.1480(8) 0.7426(7) 0.088(6) Uani 1 1 d . . . H28 H 0.2274 -0.1866 0.7329 0.106 Uiso 1 1 calc R . . C29 C 0.2295(8) -0.0876(7) 0.7632(6) 0.069(5) Uani 1 1 d . . . H29 H 0.1809 -0.0851 0.7668 0.083 Uiso 1 1 calc R . . C30 C 0.3469(6) 0.1108(6) 0.6604(4) 0.035(3) Uani 1 1 d . . . C31 C 0.3165(7) 0.0426(7) 0.6514(5) 0.050(4) Uani 1 1 d . . . H31 H 0.3083 0.0111 0.6772 0.060 Uiso 1 1 calc R . . C32 C 0.2987(8) 0.0231(8) 0.6038(6) 0.069(5) Uani 1 1 d . . . H32 H 0.2798 -0.0233 0.5978 0.082 Uiso 1 1 calc R . . C33 C 0.3072(7) 0.0678(8) 0.5642(5) 0.058(4) Uani 1 1 d . . . H33 H 0.2939 0.0531 0.5321 0.070 Uiso 1 1 calc R . . C34 C 0.3359(7) 0.1346(8) 0.5744(4) 0.056(4) Uani 1 1 d . . . H34 H 0.3427 0.1668 0.5487 0.068 Uiso 1 1 calc R . . C35 C 0.3553(6) 0.1556(6) 0.6228(4) 0.038(3) Uani 1 1 d . . . H35 H 0.3745 0.2018 0.6289 0.045 Uiso 1 1 calc R . . C36 C 0.3800(6) 0.4087(6) 0.6814(4) 0.034(3) Uani 1 1 d . . . C37 C 0.3850(8) 0.4303(7) 0.6350(5) 0.059(4) Uani 1 1 d . . . H37 H 0.3553 0.4093 0.6101 0.071 Uiso 1 1 calc R . . C38 C 0.4319(11) 0.4820(9) 0.6232(6) 0.089(6) Uani 1 1 d . . . H38 H 0.4361 0.4937 0.5903 0.106 Uiso 1 1 calc R . . C39 C 0.4727(9) 0.5167(9) 0.6587(8) 0.089(6) Uani 1 1 d . . . H39 H 0.5046 0.5527 0.6504 0.106 Uiso 1 1 calc R . . C40 C 0.4667(7) 0.4986(7) 0.7069(7) 0.067(5) Uani 1 1 d . . . H40 H 0.4946 0.5220 0.7318 0.081 Uiso 1 1 calc R . . C41 C 0.4191(6) 0.4454(6) 0.7184(5) 0.044(3) Uani 1 1 d . . . H41 H 0.4133 0.4342 0.7512 0.052 Uiso 1 1 calc R . . C42 C 0.5291(5) 0.2585(6) 0.8276(4) 0.032(3) Uani 1 1 d . . . C43 C 0.5535(6) 0.1938(6) 0.8123(5) 0.042(3) Uani 1 1 d . . . H43 H 0.5273 0.1670 0.7883 0.051 Uiso 1 1 calc R . . C44 C 0.6185(7) 0.1674(8) 0.8329(5) 0.060(4) Uani 1 1 d . . . H44 H 0.6359 0.1228 0.8226 0.072 Uiso 1 1 calc R . . C45 C 0.6546(7) 0.2055(10) 0.8664(6) 0.077(5) Uani 1 1 d . . . H45 H 0.6986 0.1882 0.8789 0.092 Uiso 1 1 calc R . . C46 C 0.6310(8) 0.2684(10) 0.8837(6) 0.099(7) Uani 1 1 d . . . H46 H 0.6576 0.2932 0.9085 0.119 Uiso 1 1 calc R . . C47 C 0.5671(7) 0.2966(8) 0.8646(5) 0.068(5) Uani 1 1 d . . . H47 H 0.5500 0.3404 0.8763 0.081 Uiso 1 1 calc R . . C48 C 0.4161(8) 0.1485(7) 0.9408(5) 0.059(4) Uani 1 1 d . . . C49 C 0.3689(9) 0.1633(8) 0.9769(5) 0.072(5) Uani 1 1 d . . . H49 H 0.3205 0.1667 0.9679 0.086 Uiso 1 1 calc R . . C50 C 0.3934(11) 0.1730(10) 1.0263(6) 0.102(7) Uani 1 1 d . . . H50 H 0.3628 0.1840 1.0505 0.122 Uiso 1 1 calc R . . C51 C 0.4645(12) 0.1653(13) 1.0370(8) 0.127(9) Uani 1 1 d . . . H51 H 0.4815 0.1686 1.0699 0.153 Uiso 1 1 calc R . . C52 C 0.5114(11) 0.1535(13) 1.0042(9) 0.136(10) Uani 1 1 d . . . H52 H 0.5596 0.1503 1.0138 0.163 Uiso 1 1 calc R . . C53 C 0.4863(8) 0.1461(9) 0.9540(7) 0.090(6) Uani 1 1 d . . . H53 H 0.5184 0.1394 0.9301 0.108 Uiso 1 1 calc R . . C54 C 0.4252(6) 0.3762(6) 0.9329(4) 0.034(3) Uani 1 1 d . . . C55 C 0.4477(6) 0.4361(7) 0.9084(4) 0.040(3) Uani 1 1 d . . . H55 H 0.4202 0.4539 0.8812 0.048 Uiso 1 1 calc R . . C56 C 0.5101(6) 0.4701(7) 0.9234(5) 0.051(4) Uani 1 1 d . . . H56 H 0.5253 0.5103 0.9060 0.061 Uiso 1 1 calc R . . C57 C 0.5497(7) 0.4452(8) 0.9634(5) 0.057(4) Uani 1 1 d . . . H57 H 0.5914 0.4690 0.9744 0.068 Uiso 1 1 calc R . . C58 C 0.5284(7) 0.3864(8) 0.9869(5) 0.063(4) Uani 1 1 d . . . H58 H 0.5568 0.3688 1.0137 0.076 Uiso 1 1 calc R . . C59 C 0.4676(6) 0.3514(7) 0.9734(4) 0.047(3) Uani 1 1 d . . . H59 H 0.4540 0.3108 0.9910 0.056 Uiso 1 1 calc R . . C60 C 0.1288(6) 0.3319(6) 0.9436(4) 0.036(3) Uani 1 1 d . . . C61 C 0.0600(6) 0.3155(7) 0.9498(5) 0.052(4) Uani 1 1 d . . . H61 H 0.0262 0.3190 0.9232 0.062 Uiso 1 1 calc R . . C62 C 0.0396(8) 0.2940(9) 0.9949(6) 0.074(5) Uani 1 1 d . . . H62 H -0.0072 0.2808 0.9986 0.089 Uiso 1 1 calc R . . C63 C 0.0880(8) 0.2921(8) 1.0332(5) 0.059(4) Uani 1 1 d . . . H63 H 0.0741 0.2779 1.0639 0.070 Uiso 1 1 calc R . . C64 C 0.1542(8) 0.3095(8) 1.0288(5) 0.060(4) Uani 1 1 d . . . H64 H 0.1870 0.3079 1.0560 0.072 Uiso 1 1 calc R . . C65 C 0.1751(6) 0.3305(7) 0.9834(4) 0.048(4) Uani 1 1 d . . . H65 H 0.2221 0.3439 0.9804 0.057 Uiso 1 1 calc R . . C66 C 0.2425(6) 0.5247(5) 0.7893(4) 0.028(3) Uani 1 1 d . . . C67 C 0.2785(7) 0.5783(6) 0.7663(5) 0.048(3) Uani 1 1 d . . . H67 H 0.3266 0.5729 0.7619 0.058 Uiso 1 1 calc R . . C68 C 0.2424(8) 0.6406(7) 0.7497(5) 0.060(4) Uani 1 1 d . . . H68 H 0.2669 0.6782 0.7355 0.072 Uiso 1 1 calc R . . C69 C 0.1734(8) 0.6471(8) 0.7538(5) 0.060(4) Uani 1 1 d . . . H69 H 0.1495 0.6881 0.7409 0.072 Uiso 1 1 calc R . . C70 C 0.1371(7) 0.5946(7) 0.7768(5) 0.062(4) Uani 1 1 d . . . H70 H 0.0890 0.6002 0.7811 0.074 Uiso 1 1 calc R . . C71 C 0.1729(7) 0.5336(7) 0.7932(5) 0.058(4) Uani 1 1 d . . . H71 H 0.1479 0.4967 0.8079 0.069 Uiso 1 1 calc R . . C72 C 0.2208(7) 0.5562(6) 0.9650(4) 0.037(3) Uani 1 1 d . . . C73 C 0.2412(8) 0.6047(6) 1.0020(5) 0.051(4) Uani 1 1 d . . . H73 H 0.2884 0.6195 1.0061 0.061 Uiso 1 1 calc R . . C74 C 0.1931(10) 0.6319(8) 1.0333(6) 0.076(5) Uani 1 1 d . . . H74 H 0.2073 0.6648 1.0582 0.091 Uiso 1 1 calc R . . C75 C 0.1262(10) 0.6097(9) 1.0267(6) 0.085(6) Uani 1 1 d . . . H75 H 0.0933 0.6278 1.0473 0.102 Uiso 1 1 calc R . . C76 C 0.1041(9) 0.5607(9) 0.9903(6) 0.079(5) Uani 1 1 d . . . H76 H 0.0568 0.5460 0.9863 0.095 Uiso 1 1 calc R . . C77 C 0.1528(6) 0.5342(6) 0.9603(5) 0.051(4) Uani 1 1 d . . . H77 H 0.1387 0.5003 0.9360 0.061 Uiso 1 1 calc R . . C78 C 0.1124(5) 0.1031(6) 0.9116(5) 0.040(3) Uani 1 1 d . . . C79 C 0.0768(7) 0.1109(7) 0.9521(5) 0.058(4) Uani 1 1 d . . . H79 H 0.0935 0.1434 0.9766 0.069 Uiso 1 1 calc R . . C80 C 0.0149(9) 0.0709(11) 0.9581(7) 0.097(7) Uani 1 1 d . . . H80 H -0.0081 0.0738 0.9870 0.117 Uiso 1 1 calc R . . C81 C -0.0112(8) 0.0265(11) 0.9190(9) 0.110(9) Uani 1 1 d . . . H81 H -0.0542 0.0022 0.9208 0.132 Uiso 1 1 calc R . . C82 C 0.0241(8) 0.0189(8) 0.8803(7) 0.078(6) Uani 1 1 d . . . H82 H 0.0079 -0.0135 0.8556 0.094 Uiso 1 1 calc R . . C83 C 0.0847(6) 0.0578(7) 0.8754(5) 0.049(3) Uani 1 1 d . . . H83 H 0.1078 0.0532 0.8465 0.058 Uiso 1 1 calc R . . C84 C 0.2562(7) -0.0693(6) 0.9565(5) 0.047(3) Uani 1 1 d . . . C85 C 0.1853(7) -0.0630(7) 0.9420(5) 0.055(4) Uani 1 1 d . . . H85 H 0.1718 -0.0334 0.9152 0.066 Uiso 1 1 calc R . . C86 C 0.1340(9) -0.0980(8) 0.9652(6) 0.077(5) Uani 1 1 d . . . H86 H 0.0867 -0.0931 0.9533 0.092 Uiso 1 1 calc R . . C87 C 0.1505(9) -0.1396(8) 1.0052(6) 0.077(5) Uani 1 1 d . . . H87 H 0.1151 -0.1617 1.0219 0.092 Uiso 1 1 calc R . . C88 C 0.2216(10) -0.1489(9) 1.0211(5) 0.084(5) Uani 1 1 d . . . H88 H 0.2345 -0.1807 1.0469 0.100 Uiso 1 1 calc R . . C89 C 0.2720(8) -0.1116(7) 0.9987(5) 0.055(4) Uani 1 1 d . . . H89 H 0.3189 -0.1142 1.0119 0.066 Uiso 1 1 calc R . . C90 C -0.1972(6) 0.2438(7) 0.5954(5) 0.050(3) Uani 1 1 d . . . H90A H -0.2024 0.2852 0.5732 0.060 Uiso 1 1 calc R . . H90B H -0.1992 0.1998 0.5756 0.060 Uiso 1 1 calc R . . C91 C -0.2561(6) 0.2434(7) 0.6260(4) 0.048(3) Uani 1 1 d . . . H91A H -0.2559 0.2881 0.6451 0.058 Uiso 1 1 calc R . . H91B H -0.2511 0.2026 0.6488 0.058 Uiso 1 1 calc R . . C92 C -0.3261(5) 0.2368(6) 0.5947(4) 0.038(3) Uani 1 1 d . . . H92A H -0.3303 0.2764 0.5710 0.046 Uiso 1 1 calc R . . H92B H -0.3272 0.1910 0.5767 0.046 Uiso 1 1 calc R . . C93 C 0.5314(6) 0.3066(6) 0.6695(4) 0.038(3) Uani 1 1 d . . . H93 H 0.5142 0.3521 0.6783 0.045 Uiso 1 1 calc R . . C94 C 0.5849(6) 0.3047(6) 0.6423(4) 0.038(3) Uani 1 1 d . . . H94 H 0.6046 0.3486 0.6327 0.046 Uiso 1 1 calc R . . C95 C 0.6139(6) 0.2394(6) 0.6269(4) 0.034(3) Uani 1 1 d . . . C96 C 0.5830(7) 0.1782(6) 0.6439(5) 0.048(3) Uani 1 1 d . . . H96 H 0.6013 0.1324 0.6369 0.057 Uiso 1 1 calc R . . C97 C 0.5259(6) 0.1834(6) 0.6710(4) 0.039(3) Uani 1 1 d . . . H97 H 0.5038 0.1405 0.6799 0.046 Uiso 1 1 calc 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 Zn1 0.0218(7) 0.0324(7) 0.0334(7) 0.0002(7) -0.0048(5) -0.0016(6) Zn2 0.0241(7) 0.0261(7) 0.0308(8) -0.0034(6) 0.0001(6) -0.0012(6) Zn3 0.0236(7) 0.0283(7) 0.0276(7) 0.0004(6) 0.0020(5) 0.0001(6) Zn4 0.0240(7) 0.0237(7) 0.0279(8) 0.0006(6) -0.0016(6) -0.0008(6) Zn5 0.0228(7) 0.0292(7) 0.0288(7) -0.0010(6) -0.0022(5) 0.0002(6) Zn6 0.0235(7) 0.0307(7) 0.0321(7) -0.0033(6) 0.0018(5) -0.0011(6) Co1 0.0226(8) 0.0155(7) 0.0265(9) 0.0035(6) 0.0016(6) 0.0003(6) Zn7 0.0317(8) 0.0285(7) 0.0314(8) -0.0052(6) 0.0020(6) -0.0006(6) S1 0.0249(16) 0.0275(16) 0.0412(19) 0.0049(13) -0.0059(13) -0.0031(12) S2 0.0281(16) 0.0400(17) 0.0332(17) -0.0027(14) -0.0015(13) -0.0004(14) S3 0.0266(16) 0.0347(16) 0.0285(17) 0.0025(13) -0.0011(13) 0.0007(13) S4 0.0179(13) 0.0217(13) 0.0248(13) -0.0016(12) -0.0016(10) 0.0000(11) S5 0.0348(18) 0.0287(16) 0.0401(19) -0.0018(13) 0.0024(14) -0.0015(13) S6 0.0270(16) 0.0295(16) 0.0319(17) -0.0056(13) 0.0002(13) -0.0009(13) S7 0.0273(16) 0.0311(16) 0.0302(17) -0.0023(13) 0.0015(13) 0.0024(13) S8 0.0210(15) 0.0378(17) 0.0293(17) -0.0041(13) -0.0006(12) -0.0040(13) S9 0.0287(17) 0.0307(17) 0.0459(19) 0.0045(14) 0.0016(14) 0.0039(13) S10 0.0286(16) 0.0320(16) 0.0281(16) -0.0042(12) -0.0027(13) -0.0002(13) S11 0.0276(16) 0.0286(16) 0.0346(17) -0.0028(13) 0.0030(13) 0.0027(13) S12 0.0297(16) 0.0249(15) 0.0293(16) 0.0004(12) 0.0011(13) 0.0023(12) S13 0.060(2) 0.045(2) 0.060(2) -0.0268(17) 0.0213(19) -0.0130(17) S14 0.0294(16) 0.0340(17) 0.0293(17) 0.0031(13) -0.0015(13) 0.0050(13) S15 0.052(2) 0.051(2) 0.093(3) 0.025(2) 0.007(2) 0.0112(19) N1 0.027(5) 0.032(5) 0.039(5) 0.005(5) -0.005(4) -0.003(5) N2 0.038(6) 0.033(6) 0.039(6) -0.004(5) -0.005(5) -0.004(5) C1 0.035(9) 0.051(10) 0.165(18) -0.050(10) -0.048(10) 0.012(7) C2 0.044(9) 0.051(9) 0.137(16) -0.029(9) -0.064(10) 0.003(7) C3 0.025(6) 0.037(7) 0.053(8) -0.001(7) 0.001(5) -0.002(6) C4 0.056(11) 0.074(12) 0.161(18) -0.051(12) -0.068(12) 0.038(9) C5 0.063(11) 0.031(8) 0.140(16) -0.020(9) -0.040(11) 0.014(7) C6 0.019(6) 0.031(7) 0.047(8) -0.014(6) -0.012(6) 0.013(5) C7 0.067(10) 0.039(8) 0.053(9) -0.020(7) -0.001(7) 0.013(7) C8 0.112(15) 0.044(10) 0.072(12) -0.034(9) -0.047(11) 0.012(9) C9 0.054(10) 0.049(10) 0.111(16) -0.031(10) -0.023(10) 0.008(8) C10 0.059(10) 0.036(8) 0.102(13) -0.015(8) 0.023(9) -0.015(7) C11 0.031(7) 0.050(8) 0.052(9) -0.017(7) -0.002(6) -0.010(6) C12 0.026(6) 0.032(7) 0.030(6) -0.003(5) -0.007(5) -0.009(5) C13 0.037(9) 0.093(12) 0.065(10) 0.038(9) 0.013(8) 0.010(8) C14 0.051(11) 0.119(15) 0.059(11) 0.035(10) 0.003(9) -0.007(10) C15 0.029(8) 0.092(12) 0.082(12) -0.034(10) 0.004(8) -0.001(9) C16 0.029(8) 0.047(9) 0.139(16) -0.032(9) 0.007(9) 0.007(7) C17 0.029(7) 0.035(8) 0.107(13) -0.017(8) 0.004(8) -0.008(6) C18 0.022(6) 0.038(7) 0.049(8) 0.023(6) -0.014(6) 0.001(5) C19 0.067(10) 0.034(7) 0.041(8) 0.002(6) 0.011(7) -0.032(7) C20 0.077(11) 0.066(10) 0.043(9) -0.001(8) 0.001(8) -0.007(9) C21 0.069(11) 0.106(14) 0.044(10) 0.038(10) -0.010(8) -0.020(10) C22 0.086(12) 0.053(10) 0.068(12) 0.027(9) -0.027(10) -0.008(8) C23 0.077(11) 0.046(9) 0.047(9) 0.014(7) -0.008(8) -0.015(8) C24 0.037(7) 0.029(7) 0.034(7) -0.007(5) 0.002(6) -0.004(5) C25 0.035(8) 0.036(8) 0.078(11) -0.001(7) 0.001(7) -0.009(6) C26 0.048(8) 0.033(7) 0.062(9) -0.003(6) 0.009(7) 0.019(6) C27 0.052(10) 0.048(9) 0.075(11) -0.014(8) -0.007(8) 0.007(8) C28 0.074(13) 0.043(10) 0.141(17) -0.045(10) -0.028(12) 0.001(9) C29 0.048(9) 0.049(9) 0.109(13) -0.021(9) 0.006(9) -0.006(7) C30 0.035(7) 0.032(7) 0.038(8) -0.002(6) 0.006(6) 0.020(6) C31 0.051(9) 0.044(8) 0.053(9) -0.005(7) -0.010(7) -0.017(6) C32 0.079(11) 0.063(10) 0.063(11) -0.047(9) -0.003(9) -0.009(8) C33 0.070(10) 0.063(10) 0.038(9) -0.025(8) -0.018(8) 0.022(8) C34 0.076(11) 0.067(10) 0.023(7) 0.001(7) -0.012(7) 0.001(8) C35 0.050(8) 0.046(8) 0.016(6) -0.010(5) -0.008(6) -0.006(6) C36 0.032(7) 0.031(7) 0.042(8) 0.004(6) 0.022(6) 0.008(5) C37 0.071(11) 0.053(9) 0.055(10) 0.004(8) 0.022(8) 0.000(8) C38 0.137(18) 0.066(12) 0.070(13) 0.042(10) 0.050(12) 0.007(12) C39 0.080(14) 0.049(11) 0.15(2) 0.022(12) 0.062(14) 0.004(9) C40 0.041(9) 0.026(8) 0.138(16) -0.006(9) 0.024(10) 0.001(6) C41 0.028(7) 0.028(7) 0.075(10) -0.005(7) 0.003(7) 0.001(5) C42 0.014(5) 0.048(8) 0.035(7) 0.008(6) 0.001(5) 0.000(5) C43 0.032(7) 0.035(7) 0.061(9) 0.011(6) 0.006(6) -0.004(6) C44 0.046(9) 0.056(9) 0.077(11) 0.002(8) 0.002(8) 0.016(7) C45 0.031(8) 0.113(14) 0.084(13) -0.007(11) -0.020(9) 0.029(9) C46 0.057(11) 0.150(19) 0.081(13) -0.052(12) -0.046(10) 0.035(11) C47 0.045(9) 0.099(12) 0.057(10) -0.048(9) -0.008(8) 0.014(8) C48 0.063(10) 0.052(9) 0.056(10) 0.021(8) -0.037(8) -0.012(8) C49 0.084(12) 0.076(11) 0.050(10) -0.001(8) -0.023(9) -0.049(9) C50 0.119(17) 0.122(16) 0.059(12) 0.030(11) -0.033(12) -0.026(13) C51 0.103(19) 0.17(2) 0.097(18) 0.041(16) -0.062(15) -0.003(17) C52 0.060(14) 0.20(3) 0.14(2) -0.06(2) -0.053(15) 0.018(16) C53 0.034(9) 0.122(16) 0.110(15) -0.005(12) -0.022(10) -0.001(9) C54 0.035(7) 0.038(7) 0.032(7) -0.012(6) 0.005(6) 0.007(6) C55 0.034(7) 0.056(8) 0.029(7) -0.001(6) -0.004(6) -0.008(6) C56 0.036(8) 0.048(8) 0.069(10) -0.005(7) 0.006(7) -0.008(6) C57 0.039(8) 0.070(10) 0.058(10) -0.013(8) -0.018(7) -0.023(7) C58 0.047(9) 0.084(11) 0.053(10) 0.006(8) -0.031(8) -0.002(8) C59 0.031(7) 0.068(9) 0.038(8) -0.002(7) -0.019(6) -0.006(7) C60 0.042(8) 0.031(7) 0.035(7) -0.016(5) 0.008(6) 0.008(6) C61 0.029(7) 0.062(9) 0.064(10) 0.009(7) 0.003(7) -0.006(6) C62 0.053(10) 0.110(13) 0.062(11) 0.020(10) 0.028(9) -0.013(9) C63 0.053(10) 0.077(10) 0.048(9) 0.022(8) 0.019(8) -0.008(8) C64 0.057(10) 0.086(11) 0.038(9) 0.010(8) 0.003(7) 0.003(8) C65 0.036(8) 0.074(10) 0.033(8) 0.008(7) 0.004(6) -0.029(7) C66 0.031(7) 0.020(6) 0.032(7) -0.002(5) -0.001(5) -0.004(5) C67 0.063(9) 0.021(7) 0.062(9) 0.010(6) 0.008(7) 0.002(6) C68 0.061(10) 0.043(8) 0.079(11) 0.028(8) 0.024(8) 0.006(7) C69 0.066(11) 0.054(10) 0.060(10) 0.013(8) -0.003(8) 0.021(8) C70 0.041(9) 0.051(9) 0.092(12) -0.002(8) -0.006(8) 0.015(7) C71 0.054(9) 0.042(8) 0.079(11) 0.020(7) 0.019(8) 0.014(7) C72 0.061(9) 0.021(6) 0.029(7) 0.007(5) 0.010(6) 0.017(6) C73 0.079(11) 0.036(8) 0.038(8) 0.007(6) 0.008(7) 0.014(7) C74 0.117(16) 0.051(10) 0.065(11) -0.005(8) 0.033(11) 0.022(10) C75 0.095(15) 0.078(13) 0.088(14) -0.011(10) 0.052(12) 0.021(11) C76 0.057(11) 0.088(13) 0.091(14) 0.007(11) -0.002(10) 0.006(9) C77 0.024(7) 0.044(8) 0.085(11) -0.025(7) 0.008(7) 0.005(6) C78 0.008(6) 0.049(8) 0.064(9) 0.027(7) 0.008(6) 0.010(5) C79 0.057(10) 0.067(10) 0.053(10) 0.012(7) 0.025(8) 0.013(8) C80 0.044(11) 0.16(2) 0.097(15) 0.085(14) 0.038(10) 0.033(12) C81 0.027(10) 0.130(18) 0.17(2) 0.103(17) -0.020(12) -0.015(11) C82 0.039(10) 0.064(11) 0.132(17) 0.044(11) 0.007(10) -0.012(8) C83 0.035(8) 0.051(8) 0.059(10) 0.020(7) 0.000(7) 0.001(7) C84 0.047(9) 0.039(8) 0.057(9) -0.003(7) 0.008(7) 0.012(6) C85 0.061(10) 0.046(8) 0.059(10) 0.015(7) 0.013(8) 0.023(7) C86 0.077(12) 0.081(12) 0.073(12) 0.027(9) 0.012(10) 0.035(10) C87 0.067(12) 0.083(12) 0.083(13) 0.024(10) 0.031(10) 0.017(10) C88 0.120(17) 0.093(13) 0.041(10) 0.022(9) 0.025(10) 0.006(12) C89 0.072(11) 0.041(8) 0.050(9) -0.006(7) -0.007(8) 0.013(7) C90 0.025(7) 0.061(9) 0.063(9) -0.006(8) -0.004(6) 0.010(7) C91 0.026(7) 0.072(9) 0.046(8) 0.007(7) 0.003(6) 0.013(7) C92 0.021(6) 0.061(9) 0.033(7) -0.003(6) 0.004(5) 0.005(6) C93 0.030(7) 0.043(8) 0.042(8) -0.001(6) 0.016(6) -0.002(6) C94 0.030(7) 0.037(7) 0.048(8) -0.002(6) 0.007(6) -0.002(6) C95 0.027(6) 0.043(8) 0.033(7) -0.006(6) 0.001(5) 0.003(6) C96 0.050(9) 0.033(8) 0.062(10) -0.009(6) 0.018(7) 0.006(6) C97 0.023(7) 0.031(7) 0.064(9) 0.005(6) 0.017(6) -0.002(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Zn1 N1 2.024(8) . ? Zn1 S1 2.329(3) . ? Zn1 S3 2.341(3) . ? Zn1 S2 2.356(3) . ? Zn2 S5 2.319(3) . ? Zn2 S4 2.333(3) . ? Zn2 S6 2.346(3) . ? Zn2 S2 2.349(3) . ? Zn3 S4 2.319(3) . ? Zn3 S14 2.335(3) . ? Zn3 S11 2.350(3) . ? Zn3 S3 2.353(3) . ? Zn4 S12 2.305(3) . ? Zn4 S4 2.329(3) . ? Zn4 S7 2.344(3) . ? Zn4 S1 2.359(3) . ? Zn5 S9 2.309(3) . ? Zn5 S10 2.311(3) . ? Zn5 S4 2.337(3) . ? Zn5 S8 2.352(3) . ? Zn6 N2 2.039(10) . ? Zn6 S8 2.327(3) . ? Zn6 S6 2.330(3) . ? Zn6 S7 2.333(3) . ? Co1 S15 2.273(4) . ? Co1 S9 2.370(3) . ? Co1 S5 2.373(3) . ? Co1 S14 2.393(3) . ? Zn7 S13 2.260(3) . ? Zn7 S10 2.361(3) . ? Zn7 S11 2.368(3) . ? Zn7 S12 2.387(3) . ? S1 C18 1.756(12) . ? S2 C6 1.796(11) . ? S3 C12 1.760(11) . ? S5 C24 1.764(11) . ? S6 C30 1.784(12) . ? S7 C36 1.772(11) . ? S8 C42 1.777(10) . ? S9 C48 1.755(14) . ? S10 C54 1.768(12) . ? S11 C60 1.802(12) . ? S12 C66 1.778(11) . ? S13 C72 1.756(12) . ? S14 C78 1.777(11) . ? S15 C84 1.742(14) . ? N1 C1 1.307(14) . ? N1 C5 1.314(15) . ? N2 C97 1.344(13) . ? N2 C93 1.352(13) . ? C1 C2 1.318(16) . ? C1 H1 0.9400 . ? C2 C3 1.305(16) . ? C2 H2 0.9400 . ? C3 C4 1.400(17) . ? C3 C90 1.498(14) . ? C4 C5 1.371(17) . ? C4 H4 0.9400 . ? C5 H5 0.9400 . ? C6 C11 1.347(16) . ? C6 C7 1.394(15) . ? C7 C8 1.384(19) . ? C7 H7 0.9400 . ? C8 C9 1.41(2) . ? C8 H8 0.9400 . ? C9 C10 1.344(19) . ? C9 H9 0.9400 . ? C10 C11 1.363(16) . ? C10 H10 0.9400 . ? C11 H11 0.9400 . ? C12 C13 1.370(16) . ? C12 C17 1.401(15) . ? C13 C14 1.312(19) . ? C13 H13 0.9400 . ? C14 C15 1.38(2) . ? C14 H14 0.9400 . ? C15 C16 1.35(2) . ? C15 H15 0.9400 . ? C16 C17 1.413(18) . ? C16 H16 0.9400 . ? C17 H17 0.9400 . ? C18 C19 1.346(16) . ? C18 C23 1.397(15) . ? C19 C20 1.359(17) . ? C19 H19 0.9400 . ? C20 C21 1.364(18) . ? C20 H20 0.9400 . ? C21 C22 1.37(2) . ? C21 H21 0.9400 . ? C22 C23 1.387(18) . ? C22 H22 0.9400 . ? C23 H23 0.9400 . ? C24 C25 1.364(16) . ? C24 C29 1.393(16) . ? C25 C26 1.372(16) . ? C25 H25 0.9400 . ? C26 C27 1.370(17) . ? C26 H26 0.9400 . ? C27 C28 1.34(2) . ? C27 H27 0.9400 . ? C28 C29 1.378(18) . ? C28 H28 0.9400 . ? C29 H29 0.9400 . ? C30 C35 1.344(15) . ? C30 C31 1.401(15) . ? C31 C32 1.376(17) . ? C31 H31 0.9400 . ? C32 C33 1.385(19) . ? C32 H32 0.9400 . ? C33 C34 1.372(17) . ? C33 H33 0.9400 . ? C34 C35 1.410(15) . ? C34 H34 0.9400 . ? C35 H35 0.9400 . ? C36 C37 1.346(16) . ? C36 C41 1.390(15) . ? C37 C38 1.37(2) . ? C37 H37 0.9400 . ? C38 C39 1.36(2) . ? C38 H38 0.9400 . ? C39 C40 1.38(2) . ? C39 H39 0.9400 . ? C40 C41 1.392(17) . ? C40 H40 0.9400 . ? C41 H41 0.9400 . ? C42 C43 1.362(15) . ? C42 C47 1.393(15) . ? C43 C44 1.411(16) . ? C43 H43 0.9400 . ? C44 C45 1.313(18) . ? C44 H44 0.9400 . ? C45 C46 1.35(2) . ? C45 H45 0.9400 . ? C46 C47 1.392(18) . ? C46 H46 0.9400 . ? C47 H47 0.9400 . ? C48 C53 1.363(18) . ? C48 C49 1.42(2) . ? C49 C50 1.415(19) . ? C49 H49 0.9400 . ? C50 C51 1.37(3) . ? C50 H50 0.9400 . ? C51 C52 1.33(3) . ? C51 H51 0.9400 . ? C52 C53 1.43(2) . ? C52 H52 0.9400 . ? C53 H53 0.9400 . ? C54 C55 1.381(15) . ? C54 C59 1.403(15) . ? C55 C56 1.382(15) . ? C55 H55 0.9400 . ? C56 C57 1.366(17) . ? C56 H56 0.9400 . ? C57 C58 1.343(18) . ? C57 H57 0.9400 . ? C58 C59 1.356(16) . ? C58 H58 0.9400 . ? C59 H59 0.9400 . ? C60 C65 1.355(15) . ? C60 C61 1.371(16) . ? C61 C62 1.384(17) . ? C61 H61 0.9400 . ? C62 C63 1.349(18) . ? C62 H62 0.9400 . ? C63 C64 1.319(18) . ? C63 H63 0.9400 . ? C64 C65 1.394(16) . ? C64 H64 0.9400 . ? C65 H65 0.9400 . ? C66 C71 1.352(16) . ? C66 C67 1.384(15) . ? C67 C68 1.401(16) . ? C67 H67 0.9400 . ? C68 C69 1.334(18) . ? C68 H68 0.9400 . ? C69 C70 1.375(18) . ? C69 H69 0.9400 . ? C70 C71 1.376(16) . ? C70 H70 0.9400 . ? C71 H71 0.9400 . ? C72 C77 1.357(16) . ? C72 C73 1.388(16) . ? C73 C74 1.398(19) . ? C73 H73 0.9400 . ? C74 C75 1.34(2) . ? C74 H74 0.9400 . ? C75 C76 1.39(2) . ? C75 H75 0.9400 . ? C76 C77 1.381(19) . ? C76 H76 0.9400 . ? C77 H77 0.9400 . ? C78 C79 1.357(16) . ? C78 C83 1.376(17) . ? C79 C80 1.41(2) . ? C79 H79 0.9400 . ? C80 C81 1.41(3) . ? C80 H80 0.9400 . ? C81 C82 1.31(3) . ? C81 H81 0.9400 . ? C82 C83 1.378(18) . ? C82 H82 0.9400 . ? C83 H83 0.9400 . ? C84 C85 1.385(17) . ? C84 C89 1.413(17) . ? C85 C86 1.371(19) . ? C85 H85 0.9400 . ? C86 C87 1.358(19) . ? C86 H86 0.9400 . ? C87 C88 1.40(2) . ? C87 H87 0.9400 . ? C88 C89 1.37(2) . ? C88 H88 0.9400 . ? C89 H89 0.9400 . ? C90 C91 1.454(16) . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C91 C92 1.538(14) . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C92 C95 1.500(15) 1_455 ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C93 C94 1.312(15) . ? C93 H93 0.9400 . ? C94 C95 1.406(15) . ? C94 H94 0.9400 . ? C95 C96 1.375(15) . ? C95 C92 1.500(15) 1_655 ? C96 C97 1.371(15) . ? C96 H96 0.9400 . ? C97 H97 0.9400 . ? 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 N1 Zn1 S1 107.4(3) . . ? N1 Zn1 S3 107.7(3) . . ? S1 Zn1 S3 111.61(11) . . ? N1 Zn1 S2 110.8(3) . . ? S1 Zn1 S2 114.92(11) . . ? S3 Zn1 S2 104.31(11) . . ? S5 Zn2 S4 107.84(11) . . ? S5 Zn2 S6 113.11(11) . . ? S4 Zn2 S6 107.23(10) . . ? S5 Zn2 S2 114.66(11) . . ? S4 Zn2 S2 105.11(10) . . ? S6 Zn2 S2 108.34(11) . . ? S4 Zn3 S14 108.32(11) . . ? S4 Zn3 S11 107.73(11) . . ? S14 Zn3 S11 115.10(11) . . ? S4 Zn3 S3 101.85(10) . . ? S14 Zn3 S3 111.10(11) . . ? S11 Zn3 S3 111.78(11) . . ? S12 Zn4 S4 106.21(10) . . ? S12 Zn4 S7 115.75(11) . . ? S4 Zn4 S7 103.05(10) . . ? S12 Zn4 S1 112.95(11) . . ? S4 Zn4 S1 109.34(10) . . ? S7 Zn4 S1 108.91(11) . . ? S9 Zn5 S10 112.59(11) . . ? S9 Zn5 S4 104.99(11) . . ? S10 Zn5 S4 108.88(11) . . ? S9 Zn5 S8 112.24(11) . . ? S10 Zn5 S8 113.70(11) . . ? S4 Zn5 S8 103.61(10) . . ? N2 Zn6 S8 109.4(2) . . ? N2 Zn6 S6 104.0(3) . . ? S8 Zn6 S6 116.92(11) . . ? N2 Zn6 S7 112.4(3) . . ? S8 Zn6 S7 104.66(11) . . ? S6 Zn6 S7 109.60(11) . . ? S15 Co1 S9 99.97(13) . . ? S15 Co1 S5 118.00(14) . . ? S9 Co1 S5 107.86(12) . . ? S15 Co1 S14 124.89(14) . . ? S9 Co1 S14 106.54(11) . . ? S5 Co1 S14 98.53(11) . . ? S13 Zn7 S10 109.11(13) . . ? S13 Zn7 S11 128.79(13) . . ? S10 Zn7 S11 104.10(11) . . ? S13 Zn7 S12 102.15(12) . . ? S10 Zn7 S12 103.13(11) . . ? S11 Zn7 S12 106.97(11) . . ? C18 S1 Zn1 110.1(4) . . ? C18 S1 Zn4 98.8(4) . . ? Zn1 S1 Zn4 102.01(11) . . ? C6 S2 Zn2 110.3(4) . . ? C6 S2 Zn1 101.3(4) . . ? Zn2 S2 Zn1 105.85(12) . . ? C12 S3 Zn1 115.9(4) . . ? C12 S3 Zn3 108.2(3) . . ? Zn1 S3 Zn3 108.83(12) . . ? Zn3 S4 Zn4 110.31(11) . . ? Zn3 S4 Zn2 107.97(11) . . ? Zn4 S4 Zn2 113.66(11) . . ? Zn3 S4 Zn5 106.25(10) . . ? Zn4 S4 Zn5 106.99(11) . . ? Zn2 S4 Zn5 111.42(11) . . ? C24 S5 Zn2 106.8(4) . . ? C24 S5 Co1 110.2(4) . . ? Zn2 S5 Co1 109.27(12) . . ? C30 S6 Zn6 109.0(4) . . ? C30 S6 Zn2 101.8(4) . . ? Zn6 S6 Zn2 104.25(11) . . ? C36 S7 Zn6 102.0(4) . . ? C36 S7 Zn4 111.3(4) . . ? Zn6 S7 Zn4 106.44(12) . . ? C42 S8 Zn6 112.0(4) . . ? C42 S8 Zn5 104.9(4) . . ? Zn6 S8 Zn5 105.12(11) . . ? C48 S9 Zn5 103.0(4) . . ? C48 S9 Co1 103.7(5) . . ? Zn5 S9 Co1 112.96(12) . . ? C54 S10 Zn5 106.2(4) . . ? C54 S10 Zn7 108.3(4) . . ? Zn5 S10 Zn7 109.59(11) . . ? C60 S11 Zn3 99.0(4) . . ? C60 S11 Zn7 109.9(4) . . ? Zn3 S11 Zn7 110.04(12) . . ? C66 S12 Zn4 106.2(4) . . ? C66 S12 Zn7 107.3(4) . . ? Zn4 S12 Zn7 111.72(12) . . ? C72 S13 Zn7 112.8(4) . . ? C78 S14 Zn3 105.0(4) . . ? C78 S14 Co1 109.2(4) . . ? Zn3 S14 Co1 111.76(12) . . ? C84 S15 Co1 109.7(5) . . ? C1 N1 C5 112.3(10) . . ? C1 N1 Zn1 125.7(8) . . ? C5 N1 Zn1 121.9(9) . . ? C97 N2 C93 115.5(10) . . ? C97 N2 Zn6 121.8(8) . . ? C93 N2 Zn6 122.6(8) . . ? N1 C1 C2 127.6(13) . . ? N1 C1 H1 116.2 . . ? C2 C1 H1 116.2 . . ? C3 C2 C1 122.3(13) . . ? C3 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? C2 C3 C4 113.3(11) . . ? C2 C3 C90 122.9(12) . . ? C4 C3 C90 123.7(11) . . ? C5 C4 C3 120.7(13) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? N1 C5 C4 123.5(13) . . ? N1 C5 H5 118.3 . . ? C4 C5 H5 118.3 . . ? C11 C6 C7 118.0(12) . . ? C11 C6 S2 124.5(9) . . ? C7 C6 S2 117.3(10) . . ? C8 C7 C6 121.7(15) . . ? C8 C7 H7 119.2 . . ? C6 C7 H7 119.2 . . ? C7 C8 C9 116.8(14) . . ? C7 C8 H8 121.6 . . ? C9 C8 H8 121.6 . . ? C10 C9 C8 121.0(15) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 120.2(15) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C6 C11 C10 121.9(13) . . ? C6 C11 H11 119.0 . . ? C10 C11 H11 119.0 . . ? C13 C12 C17 116.3(12) . . ? C13 C12 S3 121.5(10) . . ? C17 C12 S3 122.1(9) . . ? C14 C13 C12 123.3(15) . . ? C14 C13 H13 118.3 . . ? C12 C13 H13 118.3 . . ? C13 C14 C15 121.9(15) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C16 C15 C14 118.3(14) . . ? C16 C15 H15 120.9 . . ? C14 C15 H15 120.9 . . ? C15 C16 C17 120.6(14) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C12 C17 C16 119.6(13) . . ? C12 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C19 C18 C23 115.4(12) . . ? C19 C18 S1 126.9(9) . . ? C23 C18 S1 117.5(10) . . ? C18 C19 C20 124.6(12) . . ? C18 C19 H19 117.7 . . ? C20 C19 H19 117.7 . . ? C21 C20 C19 119.0(14) . . ? C21 C20 H20 120.5 . . ? C19 C20 H20 120.5 . . ? C20 C21 C22 120.1(14) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C21 C22 C23 118.8(14) . . ? C21 C22 H22 120.6 . . ? C23 C22 H22 120.6 . . ? C22 C23 C18 122.0(14) . . ? C22 C23 H23 119.0 . . ? C18 C23 H23 119.0 . . ? C25 C24 C29 116.9(11) . . ? C25 C24 S5 124.9(9) . . ? C29 C24 S5 118.2(10) . . ? C24 C25 C26 121.5(12) . . ? C24 C25 H25 119.3 . . ? C26 C25 H25 119.3 . . ? C25 C26 C27 121.1(13) . . ? C25 C26 H26 119.4 . . ? C27 C26 H26 119.4 . . ? C28 C27 C26 118.1(13) . . ? C28 C27 H27 121.0 . . ? C26 C27 H27 121.0 . . ? C27 C28 C29 121.9(14) . . ? C27 C28 H28 119.1 . . ? C29 C28 H28 119.1 . . ? C28 C29 C24 120.5(14) . . ? C28 C29 H29 119.7 . . ? C24 C29 H29 119.7 . . ? C35 C30 C31 119.4(11) . . ? C35 C30 S6 123.7(9) . . ? C31 C30 S6 116.9(9) . . ? C32 C31 C30 118.2(13) . . ? C32 C31 H31 120.9 . . ? C30 C31 H31 120.9 . . ? C31 C32 C33 123.8(13) . . ? C31 C32 H32 118.1 . . ? C33 C32 H32 118.1 . . ? C34 C33 C32 116.4(12) . . ? C34 C33 H33 121.8 . . ? C32 C33 H33 121.8 . . ? C33 C34 C35 120.8(13) . . ? C33 C34 H34 119.6 . . ? C35 C34 H34 119.6 . . ? C30 C35 C34 121.3(12) . . ? C30 C35 H35 119.4 . . ? C34 C35 H35 119.4 . . ? C37 C36 C41 118.4(12) . . ? C37 C36 S7 120.0(10) . . ? C41 C36 S7 121.5(9) . . ? C36 C37 C38 121.8(15) . . ? C36 C37 H37 119.1 . . ? C38 C37 H37 119.1 . . ? C39 C38 C37 120.7(16) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C38 C39 C40 119.2(16) . . ? C38 C39 H39 120.4 . . ? C40 C39 H39 120.4 . . ? C39 C40 C41 119.5(16) . . ? C39 C40 H40 120.2 . . ? C41 C40 H40 120.2 . . ? C36 C41 C40 120.1(14) . . ? C36 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C43 C42 C47 119.9(11) . . ? C43 C42 S8 122.6(9) . . ? C47 C42 S8 117.5(9) . . ? C42 C43 C44 119.4(12) . . ? C42 C43 H43 120.3 . . ? C44 C43 H43 120.3 . . ? C45 C44 C43 119.6(13) . . ? C45 C44 H44 120.2 . . ? C43 C44 H44 120.2 . . ? C44 C45 C46 122.7(14) . . ? C44 C45 H45 118.7 . . ? C46 C45 H45 118.7 . . ? C45 C46 C47 119.8(14) . . ? C45 C46 H46 120.1 . . ? C47 C46 H46 120.1 . . ? C42 C47 C46 118.6(13) . . ? C42 C47 H47 120.7 . . ? C46 C47 H47 120.7 . . ? C53 C48 C49 119.0(15) . . ? C53 C48 S9 120.4(15) . . ? C49 C48 S9 120.5(11) . . ? C48 C49 C50 121.1(16) . . ? C48 C49 H49 119.5 . . ? C50 C49 H49 119.5 . . ? C51 C50 C49 116(2) . . ? C51 C50 H50 121.9 . . ? C49 C50 H50 121.9 . . ? C52 C51 C50 125(2) . . ? C52 C51 H51 117.5 . . ? C50 C51 H51 117.5 . . ? C51 C52 C53 118.3(19) . . ? C51 C52 H52 120.8 . . ? C53 C52 H52 120.8 . . ? C48 C53 C52 120.2(18) . . ? C48 C53 H53 119.9 . . ? C52 C53 H53 119.9 . . ? C55 C54 C59 117.9(11) . . ? C55 C54 S10 123.2(9) . . ? C59 C54 S10 118.9(9) . . ? C56 C55 C54 120.8(11) . . ? C56 C55 H55 119.6 . . ? C54 C55 H55 119.6 . . ? C57 C56 C55 119.8(12) . . ? C57 C56 H56 120.1 . . ? C55 C56 H56 120.1 . . ? C58 C57 C56 119.4(12) . . ? C58 C57 H57 120.3 . . ? C56 C57 H57 120.3 . . ? C57 C58 C59 122.6(13) . . ? C57 C58 H58 118.7 . . ? C59 C58 H58 118.7 . . ? C58 C59 C54 119.4(13) . . ? C58 C59 H59 120.3 . . ? C54 C59 H59 120.3 . . ? C65 C60 C61 117.9(12) . . ? C65 C60 S11 123.1(10) . . ? C61 C60 S11 118.9(10) . . ? C60 C61 C62 120.8(13) . . ? C60 C61 H61 119.6 . . ? C62 C61 H61 119.6 . . ? C63 C62 C61 119.1(14) . . ? C63 C62 H62 120.5 . . ? C61 C62 H62 120.5 . . ? C64 C63 C62 121.7(14) . . ? C64 C63 H63 119.2 . . ? C62 C63 H63 119.2 . . ? C63 C64 C65 119.5(13) . . ? C63 C64 H64 120.2 . . ? C65 C64 H64 120.2 . . ? C60 C65 C64 121.0(12) . . ? C60 C65 H65 119.5 . . ? C64 C65 H65 119.5 . . ? C71 C66 C67 118.2(11) . . ? C71 C66 S12 124.1(9) . . ? C67 C66 S12 117.6(9) . . ? C66 C67 C68 119.3(13) . . ? C66 C67 H67 120.4 . . ? C68 C67 H67 120.4 . . ? C69 C68 C67 120.7(13) . . ? C69 C68 H68 119.7 . . ? C67 C68 H68 119.7 . . ? C68 C69 C70 120.7(13) . . ? C68 C69 H69 119.6 . . ? C70 C69 H69 119.6 . . ? C69 C70 C71 118.3(14) . . ? C69 C70 H70 120.9 . . ? C71 C70 H70 120.9 . . ? C66 C71 C70 122.7(13) . . ? C66 C71 H71 118.6 . . ? C70 C71 H71 118.6 . . ? C77 C72 C73 118.4(12) . . ? C77 C72 S13 125.6(10) . . ? C73 C72 S13 116.0(10) . . ? C74 C73 C72 121.5(15) . . ? C74 C73 H73 119.2 . . ? C72 C73 H73 119.2 . . ? C75 C74 C73 118.0(16) . . ? C75 C74 H74 121.0 . . ? C73 C74 H74 121.0 . . ? C74 C75 C76 122.1(16) . . ? C74 C75 H75 119.0 . . ? C76 C75 H75 119.0 . . ? C77 C76 C75 118.6(15) . . ? C77 C76 H76 120.7 . . ? C75 C76 H76 120.7 . . ? C72 C77 C76 121.3(13) . . ? C72 C77 H77 119.3 . . ? C76 C77 H77 119.3 . . ? C79 C78 C83 118.1(12) . . ? C79 C78 S14 118.3(11) . . ? C83 C78 S14 123.6(10) . . ? C78 C79 C80 120.9(15) . . ? C78 C79 H79 119.5 . . ? C80 C79 H79 119.5 . . ? C79 C80 C81 117.8(16) . . ? C79 C80 H80 121.1 . . ? C81 C80 H80 121.1 . . ? C82 C81 C80 120.4(17) . . ? C82 C81 H81 119.8 . . ? C80 C81 H81 119.8 . . ? C81 C82 C83 120.7(19) . . ? C81 C82 H82 119.6 . . ? C83 C82 H82 119.6 . . ? C82 C83 C78 121.8(15) . . ? C82 C83 H83 119.1 . . ? C78 C83 H83 119.1 . . ? C85 C84 C89 115.2(13) . . ? C85 C84 S15 125.2(11) . . ? C89 C84 S15 119.6(11) . . ? C86 C85 C84 123.0(13) . . ? C86 C85 H85 118.5 . . ? C84 C85 H85 118.5 . . ? C87 C86 C85 120.8(16) . . ? C87 C86 H86 119.6 . . ? C85 C86 H86 119.6 . . ? C86 C87 C88 118.8(16) . . ? C86 C87 H87 120.6 . . ? C88 C87 H87 120.6 . . ? C89 C88 C87 119.6(15) . . ? C89 C88 H88 120.2 . . ? C87 C88 H88 120.2 . . ? C88 C89 C84 122.3(15) . . ? C88 C89 H89 118.8 . . ? C84 C89 H89 118.8 . . ? C91 C90 C3 114.6(11) . . ? C91 C90 H90A 108.6 . . ? C3 C90 H90A 108.6 . . ? C91 C90 H90B 108.6 . . ? C3 C90 H90B 108.6 . . ? H90A C90 H90B 107.6 . . ? C90 C91 C92 110.7(10) . . ? C90 C91 H91A 109.5 . . ? C92 C91 H91A 109.5 . . ? C90 C91 H91B 109.5 . . ? C92 C91 H91B 109.5 . . ? H91A C91 H91B 108.1 . . ? C95 C92 C91 109.7(9) 1_455 . ? C95 C92 H92A 109.7 1_455 . ? C91 C92 H92A 109.7 . . ? C95 C92 H92B 109.7 1_455 . ? C91 C92 H92B 109.7 . . ? H92A C92 H92B 108.2 . . ? C94 C93 N2 123.4(12) . . ? C94 C93 H93 118.3 . . ? N2 C93 H93 118.3 . . ? C93 C94 C95 122.4(12) . . ? C93 C94 H94 118.8 . . ? C95 C94 H94 118.8 . . ? C96 C95 C94 114.6(11) . . ? C96 C95 C92 122.6(11) . 1_655 ? C94 C95 C92 122.8(11) . 1_655 ? C97 C96 C95 120.4(11) . . ? C97 C96 H96 119.8 . . ? C95 C96 H96 119.8 . . ? N2 C97 C96 123.5(11) . . ? N2 C97 H97 118.3 . . ? C96 C97 H97 118.3 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.086 _refine_diff_density_min -0.679 _refine_diff_density_rms 0.168 data_3 _database_code_depnum_ccdc_archive 'CCDC 247956' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H84 N2 S15 Zn8' _chemical_formula_weight 2281.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.457(5) _cell_length_b 17.681(5) _cell_length_c 40.836(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.864(5) _cell_angle_gamma 90.00 _cell_volume 9704(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 6 _cell_measurement_theta_max 12 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.562 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4640 _exptl_absorpt_coefficient_mu 2.311 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.709 _exptl_absorpt_correction_T_max 0.795 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64136 _diffrn_reflns_av_R_equivalents 0.0607 _diffrn_reflns_av_sigmaI/netI 0.0594 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 1.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 16694 _reflns_number_gt 11457 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1996)' _computing_cell_refinement 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material ; 'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)' ; _refine_special_details ; The largest residual electron density peak is 4.09 e?^-3^, which is located at 1.01 ? from S11 atom; the deepest hole is -4.23 e?^-3^, which is located at 0.27 ? from S11 atom. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1228P)^2^+97.1692P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16694 _refine_ls_number_parameters 926 _refine_ls_number_restraints 1003 _refine_ls_R_factor_all 0.1356 _refine_ls_R_factor_gt 0.0939 _refine_ls_wR_factor_ref 0.2697 _refine_ls_wR_factor_gt 0.2463 _refine_ls_goodness_of_fit_ref 1.125 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn -0.03917(8) 0.90570(6) 0.37944(3) 0.0318(3) Uani 1 1 d . . . Zn2 Zn 0.20154(9) 0.81084(7) 0.36965(4) 0.0554(4) Uani 1 1 d . A . Zn3 Zn 0.01170(8) 0.73542(7) 0.42880(3) 0.0352(3) Uani 1 1 d . . . Zn4 Zn 0.19199(11) 0.69048(7) 0.29200(4) 0.0550(4) Uani 1 1 d . A . Zn5 Zn 0.15432(8) 0.60202(7) 0.37571(3) 0.0337(3) Uani 1 1 d . A . Zn6 Zn -0.04347(8) 0.72758(6) 0.33544(3) 0.0298(3) Uani 1 1 d . A . Zn7 Zn 0.29203(11) 0.70930(11) 0.44682(4) 0.0722(6) Uani 1 1 d . A . Zn8 Zn -0.11163(8) 0.57405(7) 0.38725(3) 0.0362(3) Uani 1 1 d . A . S1 S -0.15062(17) 0.82145(13) 0.35339(6) 0.0283(5) Uani 1 1 d . . . S2 S -0.0023(2) 0.86751(17) 0.43323(7) 0.0489(8) Uani 1 1 d U . . S3 S 0.1088(2) 0.91996(16) 0.35276(9) 0.0521(8) Uani 1 1 d . . . S4 S 0.07877(16) 0.72061(13) 0.37764(6) 0.0281(5) Uani 1 1 d . . . S5 S -0.12514(18) 0.61006(14) 0.33216(7) 0.0360(6) Uani 1 1 d . . . S6 S -0.14433(18) 0.67591(15) 0.42143(6) 0.0375(6) Uani 1 1 d . . . S7 S 0.1289(2) 0.6806(2) 0.46488(7) 0.0572(9) Uani 1 1 d . . . S8 S 0.4100(4) 0.6900(5) 0.48823(16) 0.166(4) Uani 1 1 d U . . S9 S 0.2848(2) 0.8302(2) 0.42055(13) 0.0888(16) Uani 1 1 d . . . S10 S 0.2969(2) 0.76599(16) 0.32727(12) 0.0737(13) Uani 1 1 d U . . S11 S 0.2232(7) 0.6638(3) 0.23865(16) 0.181(4) Uani 1 1 d U . . S12 S 0.0362(3) 0.75684(15) 0.28838(7) 0.0491(8) Uani 1 1 d . . . S13 S 0.15716(18) 0.57457(14) 0.31989(6) 0.0345(6) Uani 1 1 d . . . S14 S 0.0443(2) 0.52149(17) 0.40257(8) 0.0521(8) Uani 1 1 d U . . S15 S 0.31071(19) 0.62640(16) 0.40109(7) 0.0418(6) Uani 1 1 d . . . N1 N -0.1118(6) 1.0071(5) 0.3764(2) 0.0352(18) Uani 1 1 d U . . N2 N -0.2130(8) 0.4882(5) 0.3901(3) 0.071(3) Uani 1 1 d U . . C1 C -0.19739(13) 0.86541(10) 0.31643(4) 0.036(2) Uani 1 1 d GU . . C2 C -0.14392(15) 0.91965(10) 0.30006(5) 0.047(3) Uani 1 1 d GU . . H2 H -0.0803 0.9331 0.3079 0.057 Uiso 1 1 calc R . . C3 C -0.18552(17) 0.95377(12) 0.27193(5) 0.055(3) Uani 1 1 d GU . . H3 H -0.1497 0.9901 0.2610 0.066 Uiso 1 1 calc R . . C4 C -0.28058(17) 0.93366(13) 0.26018(5) 0.056(3) Uani 1 1 d GU . . H4 H -0.3084 0.9565 0.2414 0.067 Uiso 1 1 calc R . . C5 C -0.33405(15) 0.87942(13) 0.27654(5) 0.051(3) Uani 1 1 d GU . . H5 H -0.3976 0.8660 0.2687 0.061 Uiso 1 1 calc R . . C6 C -0.29245(13) 0.84529(11) 0.30467(5) 0.039(2) Uani 1 1 d GU . . H6 H -0.3282 0.8090 0.3156 0.047 Uiso 1 1 calc R . . C7 C -0.09232(15) 0.89402(11) 0.45775(4) 0.096(5) Uani 1 1 d GDU . . C8 C -0.19019(15) 0.86984(11) 0.45276(5) 0.125(6) Uani 1 1 d GDU . . H8 H -0.2064 0.8339 0.4367 0.150 Uiso 1 1 calc R . . C9 C -0.26387(17) 0.89931(13) 0.47174(5) 0.159(7) Uani 1 1 d GDU . . H9 H -0.3293 0.8831 0.4684 0.191 Uiso 1 1 calc R . . C10 C -0.23968(19) 0.95297(13) 0.49571(5) 0.173(8) Uani 1 1 d GDU . . H10 H -0.2890 0.9727 0.5084 0.208 Uiso 1 1 calc R . . C11 C -0.14181(19) 0.97715(13) 0.50070(5) 0.179(8) Uani 1 1 d GDU . . H11 H -0.1256 1.0131 0.5167 0.214 Uiso 1 1 calc R . . C12 C -0.06813(18) 0.94768(12) 0.48172(5) 0.156(7) Uani 1 1 d GDU . . H12 H -0.0026 0.9639 0.4851 0.187 Uiso 1 1 calc R . . C13 C 0.17427(15) 0.99953(9) 0.37030(6) 0.065(4) Uani 1 1 d GU . . C14 C 0.14320(16) 1.03726(9) 0.39785(6) 0.078(4) Uani 1 1 d GU . . H14 H 0.0876 1.0203 0.4083 0.093 Uiso 1 1 calc R . . C15 C 0.19522(17) 1.10027(10) 0.40971(7) 0.092(5) Uani 1 1 d GU . . H15 H 0.1744 1.1255 0.4281 0.111 Uiso 1 1 calc R . . C16 C 0.27831(18) 1.12556(10) 0.39402(8) 0.089(5) Uani 1 1 d GU . . H16 H 0.3131 1.1677 0.4020 0.107 Uiso 1 1 calc R . . C17 C 0.30938(17) 1.08784(10) 0.36647(8) 0.088(4) Uani 1 1 d GU . . H17 H 0.3650 1.1048 0.3560 0.106 Uiso 1 1 calc R . . C18 C 0.25736(15) 1.02482(10) 0.35461(7) 0.084(4) Uani 1 1 d GU . . H18 H 0.2781 0.9996 0.3362 0.100 Uiso 1 1 calc R . . C19 C -0.25215(12) 0.63499(10) 0.32170(5) 0.044(3) Uani 1 1 d GU . . C20 C -0.32167(12) 0.64825(11) 0.34509(6) 0.045(3) Uani 1 1 d GU . . H20 H -0.3032 0.6441 0.3673 0.054 Uiso 1 1 calc R . . C21 C -0.41877(12) 0.66769(12) 0.33533(6) 0.048(3) Uani 1 1 d GU . . H21 H -0.4653 0.6766 0.3510 0.058 Uiso 1 1 calc R . . C22 C -0.44634(13) 0.67387(13) 0.30218(6) 0.058(3) Uani 1 1 d GU . . H22 H -0.5113 0.6869 0.2957 0.070 Uiso 1 1 calc R . . C23 C -0.37682(14) 0.66061(13) 0.27879(6) 0.070(4) Uani 1 1 d GU . . H23 H -0.3953 0.6647 0.2566 0.084 Uiso 1 1 calc R . . C24 C -0.27972(14) 0.64116(12) 0.28855(5) 0.064(3) Uani 1 1 d GU . . H24 H -0.2332 0.6323 0.2729 0.076 Uiso 1 1 calc R . . C25 C -0.17770(15) 0.62807(11) 0.45811(5) 0.034(2) Uani 1 1 d GU . . C26 C -0.27694(16) 0.63182(12) 0.46591(5) 0.046(3) Uani 1 1 d GU . . H26 H -0.3213 0.6617 0.4535 0.056 Uiso 1 1 calc R . . C27 C -0.30986(18) 0.59084(14) 0.49232(6) 0.061(3) Uani 1 1 d GU . . H27 H -0.3763 0.5933 0.4975 0.074 Uiso 1 1 calc R . . C28 C -0.2435(2) 0.54611(14) 0.51093(6) 0.054(3) Uani 1 1 d GU . . H28 H -0.2656 0.5187 0.5286 0.064 Uiso 1 1 calc R . . C29 C -0.14428(19) 0.54237(13) 0.50314(5) 0.062(3) Uani 1 1 d GU . . H29 H -0.0999 0.5124 0.5156 0.074 Uiso 1 1 calc R . . C30 C -0.11136(17) 0.58335(12) 0.47673(5) 0.053(3) Uani 1 1 d GU . . H30 H -0.0450 0.5808 0.4715 0.064 Uiso 1 1 calc R . . C31 C 0.11133(18) 0.71945(14) 0.50405(4) 0.068(4) Uani 1 1 d GU . . C32 C 0.0992(2) 0.67034(15) 0.53013(4) 0.097(5) Uani 1 1 d GU . . H32 H 0.1041 0.6184 0.5270 0.116 Uiso 1 1 calc R . . C33 C 0.0798(2) 0.69887(17) 0.56088(4) 0.103(5) Uani 1 1 d GU . . H33 H 0.0717 0.6660 0.5783 0.124 Uiso 1 1 calc R . . C34 C 0.0725(2) 0.77651(17) 0.56555(4) 0.098(5) Uani 1 1 d GU . . H34 H 0.0595 0.7956 0.5861 0.118 Uiso 1 1 calc R . . C35 C 0.0846(2) 0.82562(16) 0.53947(4) 0.109(5) Uani 1 1 d GU . . H35 H 0.0797 0.8776 0.5426 0.131 Uiso 1 1 calc R . . C36 C 0.10403(18) 0.79709(14) 0.50872(4) 0.102(5) Uani 1 1 d GU . . H36 H 0.1121 0.8299 0.4913 0.122 Uiso 1 1 calc R . . C37 C 0.43755(17) 0.77234(16) 0.50593(6) 0.149(6) Uani 1 1 d GDU . . C38 C 0.53360(18) 0.78113(18) 0.51955(7) 0.180(8) Uani 1 1 d GDU . . H38 H 0.5806 0.7433 0.5171 0.216 Uiso 1 1 calc R . . C39 C 0.5594(2) 0.84648(19) 0.53689(8) 0.204(9) Uani 1 1 d GDU . . H39 H 0.6236 0.8524 0.5460 0.245 Uiso 1 1 calc R . . C40 C 0.4891(2) 0.90303(19) 0.54062(7) 0.180(9) Uani 1 1 d GDU . . H40 H 0.5063 0.9468 0.5522 0.216 Uiso 1 1 calc R . . C41 C 0.3930(2) 0.89424(17) 0.52700(6) 0.187(8) Uani 1 1 d GDU . . H41 H 0.3460 0.9321 0.5295 0.225 Uiso 1 1 calc R . . C42 C 0.36726(18) 0.82890(16) 0.50966(6) 0.169(8) Uani 1 1 d GDU . . H42 H 0.3030 0.8230 0.5005 0.203 Uiso 1 1 calc R . . C43 C 0.40898(12) 0.84732(12) 0.41401(6) 0.116(7) Uani 0.51(2) 1 d PGU A 1 C44 C 0.48087(12) 0.79266(13) 0.40874(7) 0.121(7) Uani 0.51(2) 1 d PGU A 1 H44 H 0.4660 0.7416 0.4109 0.145 Uiso 0.51(2) 1 calc PR A 1 C45 C 0.57477(12) 0.81509(15) 0.40017(8) 0.130(7) Uani 0.51(2) 1 d PGU A 1 H45 H 0.6252 0.7794 0.3990 0.156 Uiso 0.51(2) 1 calc PR A 1 C46 C 0.59491(13) 0.89338(15) 0.39297(8) 0.129(7) Uani 0.51(2) 1 d PGU A 1 H46 H 0.6551 0.9070 0.3844 0.155 Uiso 0.51(2) 1 calc PR A 1 C47 C 0.52423(14) 0.94844(14) 0.39884(8) 0.126(7) Uani 0.51(2) 1 d PGU A 1 H47 H 0.5381 0.9994 0.3959 0.151 Uiso 0.51(2) 1 calc PR A 1 C48 C 0.42978(13) 0.92470(13) 0.40951(7) 0.119(7) Uani 0.51(2) 1 d PGU A 1 H48 H 0.3814 0.9606 0.4135 0.143 Uiso 0.51(2) 1 calc PR A 1 C43 C 0.40950(12) 0.85976(12) 0.40151(7) 0.115(7) Uani 0.49(2) 1 d PGU A 2 C44 C 0.47848(12) 0.80410(13) 0.39575(7) 0.120(7) Uani 0.49(2) 1 d PGU A 2 H44A H 0.4625 0.7532 0.3977 0.144 Uiso 0.49(2) 1 calc PR A 2 C45 C 0.57068(12) 0.82603(14) 0.38708(8) 0.126(7) Uani 0.49(2) 1 d PGU A 2 H45A H 0.6204 0.7899 0.3855 0.151 Uiso 0.49(2) 1 calc PR A 2 C46 C 0.59254(13) 0.90342(15) 0.38038(8) 0.125(7) Uani 0.49(2) 1 d PGU A 2 H46A H 0.6527 0.9168 0.3717 0.150 Uiso 0.49(2) 1 calc PR A 2 C47 C 0.52308(14) 0.95787(14) 0.38694(8) 0.124(7) Uani 0.49(2) 1 d PGU A 2 H47A H 0.5376 1.0089 0.3843 0.149 Uiso 0.49(2) 1 calc PR A 2 C48 C 0.43021(13) 0.93544(12) 0.39771(7) 0.118(7) Uani 0.49(2) 1 d PGU A 2 H48A H 0.3827 0.9716 0.4023 0.142 Uiso 0.49(2) 1 calc PR A 2 C49 C 0.33732(14) 0.84974(11) 0.31261(6) 0.101(6) Uani 0.46(2) 1 d PGU A 1 C50 C 0.27207(15) 0.88630(11) 0.29205(6) 0.113(7) Uani 0.46(2) 1 d PGU A 1 H50 H 0.2078 0.8671 0.2896 0.136 Uiso 0.46(2) 1 calc PR A 1 C51 C 0.29488(17) 0.95263(12) 0.27364(6) 0.127(7) Uani 0.46(2) 1 d PGU A 1 H51 H 0.2472 0.9738 0.2591 0.153 Uiso 0.46(2) 1 calc PR A 1 C52 C 0.38196(18) 0.98270(13) 0.27739(7) 0.134(7) Uani 0.46(2) 1 d PGU A 1 H52 H 0.3996 1.0251 0.2655 0.161 Uiso 0.46(2) 1 calc PR A 1 C53 C 0.44873(16) 0.94853(13) 0.30025(8) 0.130(7) Uani 0.46(2) 1 d PGU A 1 H53 H 0.5107 0.9712 0.3039 0.156 Uiso 0.46(2) 1 calc PR A 1 C54 C 0.42883(14) 0.88021(12) 0.31886(7) 0.117(7) Uani 0.46(2) 1 d PGU A 1 H54 H 0.4753 0.8592 0.3338 0.140 Uiso 0.46(2) 1 calc PR A 1 C49 C 0.31238(14) 0.85210(11) 0.29936(6) 0.106(6) Uani 0.54(2) 1 d PGU A 2 C50 C 0.24417(16) 0.88535(11) 0.27950(6) 0.113(7) Uani 0.54(2) 1 d PGU A 2 H50A H 0.1798 0.8661 0.2781 0.136 Uiso 0.54(2) 1 calc PR A 2 C51 C 0.26727(18) 0.94979(12) 0.26028(6) 0.129(7) Uani 0.54(2) 1 d PGU A 2 H51A H 0.2194 0.9704 0.2457 0.154 Uiso 0.54(2) 1 calc PR A 2 C52 C 0.35694(18) 0.97997(13) 0.26333(7) 0.133(7) Uani 0.54(2) 1 d PGU A 2 H52A H 0.3733 1.0216 0.2507 0.159 Uiso 0.54(2) 1 calc PR A 2 C53 C 0.42709(17) 0.94822(13) 0.28589(7) 0.133(7) Uani 0.54(2) 1 d PGU A 2 H53A H 0.4891 0.9712 0.2888 0.160 Uiso 0.54(2) 1 calc PR A 2 C54 C 0.40738(14) 0.88189(12) 0.30469(7) 0.119(6) Uani 0.54(2) 1 d PGU A 2 H54A H 0.4545 0.8605 0.3193 0.142 Uiso 0.54(2) 1 calc PR A 2 C55 C 0.32821(19) 0.67616(14) 0.22362(5) 0.109(5) Uani 1 1 d GU A . C56 C 0.3673(2) 0.61984(16) 0.20431(6) 0.090(4) Uani 1 1 d GU . . H56 H 0.3325 0.5750 0.2007 0.109 Uiso 1 1 calc R A . C57 C 0.4585(2) 0.63061(17) 0.19046(7) 0.098(5) Uani 1 1 d GU A . H57 H 0.4847 0.5929 0.1775 0.117 Uiso 1 1 calc R . . C58 C 0.5106(2) 0.69771(18) 0.19591(7) 0.094(5) Uani 1 1 d GU . . H58 H 0.5716 0.7049 0.1866 0.113 Uiso 1 1 calc R A . C59 C 0.4715(2) 0.75402(16) 0.21522(7) 0.093(5) Uani 1 1 d GU A . H59 H 0.5063 0.7989 0.2189 0.112 Uiso 1 1 calc R . . C60 C 0.38028(19) 0.74325(15) 0.22908(6) 0.101(5) Uani 1 1 d GU . . H60 H 0.3541 0.7809 0.2420 0.122 Uiso 1 1 calc R A . C61 C -0.03880(16) 0.71429(12) 0.25698(4) 0.073(4) Uani 1 1 d GU A . C62 C -0.02655(17) 0.63937(12) 0.24769(4) 0.068(4) Uani 1 1 d GU . . H62 H 0.0227 0.6099 0.2581 0.082 Uiso 1 1 calc R A . C63 C -0.08792(19) 0.60849(14) 0.22276(4) 0.098(5) Uani 1 1 d GU A . H63 H -0.0797 0.5584 0.2165 0.118 Uiso 1 1 calc R . . C64 C -0.1615(2) 0.65253(15) 0.20713(4) 0.127(6) Uani 1 1 d GU . . H64 H -0.2026 0.6319 0.1905 0.152 Uiso 1 1 calc R A . C65 C -0.17379(19) 0.72745(14) 0.21642(4) 0.135(6) Uani 1 1 d GU A . H65 H -0.2230 0.7569 0.2060 0.161 Uiso 1 1 calc R . . C66 C -0.11242(17) 0.75833(13) 0.24135(4) 0.108(5) Uani 1 1 d GU . . H66 H -0.1206 0.8085 0.2476 0.130 Uiso 1 1 calc R A . C67 C 0.26308(14) 0.51422(10) 0.32136(5) 0.039(2) Uani 1 1 d GU A . C68 C 0.35957(14) 0.54208(11) 0.32082(6) 0.054(3) Uani 1 1 d GU . . H68 H 0.3704 0.5937 0.3187 0.065 Uiso 1 1 calc R A . C69 C 0.43994(15) 0.49270(12) 0.32352(7) 0.069(4) Uani 1 1 d GU A . H69 H 0.5045 0.5113 0.3232 0.083 Uiso 1 1 calc R . . C70 C 0.42382(16) 0.41547(12) 0.32675(7) 0.064(3) Uani 1 1 d GU . . H70 H 0.4776 0.3824 0.3286 0.077 Uiso 1 1 calc R A . C71 C 0.32732(17) 0.38761(11) 0.32728(7) 0.049(3) Uani 1 1 d GU A . H71 H 0.3165 0.3359 0.3294 0.059 Uiso 1 1 calc R . . C72 C 0.24695(16) 0.43698(10) 0.32458(6) 0.040(2) Uani 1 1 d GU . . H72 H 0.1824 0.4183 0.3249 0.048 Uiso 1 1 calc R A . C73 C 0.05575(15) 0.43361(9) 0.38750(6) 0.071(5) Uani 0.57(2) 1 d PGU A 1 C74 C 0.11151(17) 0.37815(9) 0.40358(6) 0.093(6) Uani 0.57(2) 1 d PGU A 1 H74 H 0.1432 0.3890 0.4238 0.112 Uiso 0.57(2) 1 calc PR A 1 C75 C 0.12103(18) 0.30795(9) 0.39048(7) 0.107(6) Uani 0.57(2) 1 d PGU A 1 H75 H 0.1646 0.2736 0.4008 0.129 Uiso 0.57(2) 1 calc PR A 1 C76 C 0.07133(19) 0.28759(9) 0.36407(7) 0.095(6) Uani 0.57(2) 1 d PGU A 1 H76 H 0.0746 0.2375 0.3573 0.114 Uiso 0.57(2) 1 calc PR A 1 C77 C 0.00752(17) 0.34311(9) 0.34367(7) 0.103(6) Uani 0.57(2) 1 d PGU A 1 H77 H -0.0248 0.3316 0.3236 0.123 Uiso 0.57(2) 1 calc PR A 1 C78 C 0.00407(15) 0.41527(8) 0.35949(6) 0.085(5) Uani 0.57(2) 1 d PGU A 1 H78 H -0.0368 0.4522 0.3497 0.102 Uiso 0.57(2) 1 calc PR A 1 C73 C 0.04120(15) 0.43164(9) 0.37647(6) 0.079(6) Uani 0.43(2) 1 d PGU A 2 C74 C 0.09425(17) 0.37169(9) 0.39235(6) 0.092(6) Uani 0.43(2) 1 d PGU A 2 H74A H 0.1235 0.3798 0.4132 0.110 Uiso 0.43(2) 1 calc PR A 2 C75 C 0.10369(18) 0.30349(9) 0.37835(7) 0.105(6) Uani 0.43(2) 1 d PGU A 2 H75A H 0.1455 0.2669 0.3879 0.125 Uiso 0.43(2) 1 calc PR A 2 C76 C 0.05381(19) 0.29014(9) 0.35155(7) 0.102(6) Uani 0.43(2) 1 d PGU A 2 H76A H 0.0537 0.2408 0.3437 0.122 Uiso 0.43(2) 1 calc PR A 2 C77 C -0.00618(17) 0.34945(9) 0.33127(7) 0.099(6) Uani 0.43(2) 1 d PGU A 2 H77A H -0.0370 0.3400 0.3108 0.118 Uiso 0.43(2) 1 calc PR A 2 C78 C -0.00884(15) 0.42061(9) 0.34758(6) 0.087(6) Uani 0.43(2) 1 d PGU A 2 H78A H -0.0458 0.4600 0.3381 0.105 Uiso 0.43(2) 1 calc PR A 2 C79 C 0.36682(14) 0.54063(12) 0.41511(6) 0.043(2) Uani 1 1 d GU A . C80 C 0.45105(14) 0.54412(14) 0.43619(6) 0.069(4) Uani 1 1 d GU . . H80 H 0.4771 0.5908 0.4427 0.083 Uiso 1 1 calc R A . C81 C 0.49638(16) 0.47785(15) 0.44755(7) 0.086(4) Uani 1 1 d GU A . H81 H 0.5527 0.4802 0.4617 0.103 Uiso 1 1 calc R . . C82 C 0.45748(17) 0.40808(14) 0.43783(7) 0.077(4) Uani 1 1 d GU . . H82 H 0.4878 0.3637 0.4454 0.093 Uiso 1 1 calc R A . C83 C 0.37325(16) 0.40460(12) 0.41675(7) 0.057(3) Uani 1 1 d GU A . H83 H 0.3472 0.3579 0.4102 0.069 Uiso 1 1 calc R . . C84 C 0.32792(15) 0.47086(11) 0.40539(6) 0.051(3) Uani 1 1 d GU . . H84 H 0.2716 0.4685 0.3913 0.061 Uiso 1 1 calc R A . C85 C -0.09280(16) 1.05981(9) 0.35448(6) 0.042(2) Uani 1 1 d GU . . H85 H -0.0386 1.0518 0.3416 0.051 Uiso 1 1 calc R . . C86 C -0.14475(18) 1.12314(9) 0.34932(6) 0.049(3) Uani 1 1 d GU . . H86 H -0.1282 1.1568 0.3330 0.059 Uiso 1 1 calc R . . C87 C -0.22476(18) 1.13811(10) 0.36897(7) 0.061(3) Uani 1 1 d GU . . C88 C -0.24473(17) 1.08478(10) 0.39267(6) 0.056(3) Uani 1 1 d GU . . H88 H -0.2962 1.0926 0.4067 0.067 Uiso 1 1 calc R . . C89 C -0.18788(15) 1.02050(10) 0.39528(5) 0.045(3) Uani 1 1 d GU . . H89 H -0.2031 0.9846 0.4109 0.053 Uiso 1 1 calc R . . C90 C -0.2817(2) 1.21075(10) 0.36533(7) 0.082(4) Uani 1 1 d GU . . H90A H -0.3141 1.2115 0.3436 0.098 Uiso 1 1 calc R . . H90B H -0.2341 1.2520 0.3664 0.098 Uiso 1 1 calc R . . C91 C -0.3592(2) 1.22674(11) 0.38968(8) 0.073(4) Uani 1 1 d GU . . H91A H -0.4050 1.1844 0.3897 0.088 Uiso 1 1 calc R . . H91B H -0.3266 1.2298 0.4114 0.088 Uiso 1 1 calc R . . C92 C -0.4148(2) 1.29381(12) 0.38388(9) 0.085(4) Uani 1 1 d GU . . H92A H -0.4633 1.2994 0.4005 0.102 Uiso 1 1 calc R . . H92B H -0.4504 1.2907 0.3627 0.102 Uiso 1 1 calc R . . C93 C -0.25564(14) 0.45754(10) 0.36131(7) 0.082(4) Uani 1 1 d GU A . H93 H -0.2402 0.4812 0.3419 0.098 Uiso 1 1 calc R . . C94 C -0.31769(16) 0.39638(11) 0.35852(8) 0.081(4) Uani 1 1 d GU . . H94 H -0.3408 0.3780 0.3382 0.097 Uiso 1 1 calc R A . C95 C -0.34159(17) 0.36651(11) 0.38466(8) 0.081(4) Uani 1 1 d GU . . C96 C -0.31022(17) 0.39420(11) 0.41502(8) 0.087(4) Uani 1 1 d GU . . H96 H -0.3329 0.3740 0.4343 0.104 Uiso 1 1 calc R A . C97 C -0.23924(15) 0.45705(10) 0.41529(7) 0.095(5) Uani 1 1 d GU A . H97 H -0.2127 0.4743 0.4354 0.114 Uiso 1 1 calc 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 Zn1 0.0270(6) 0.0369(6) 0.0314(6) -0.0106(5) 0.0011(5) 0.0041(5) Zn2 0.0257(6) 0.0340(7) 0.1083(13) -0.0290(7) 0.0222(7) -0.0057(5) Zn3 0.0336(6) 0.0455(7) 0.0262(6) -0.0051(5) -0.0018(5) 0.0154(5) Zn4 0.0691(9) 0.0280(6) 0.0720(10) -0.0100(6) 0.0460(8) -0.0045(6) Zn5 0.0260(6) 0.0383(6) 0.0376(7) -0.0029(5) 0.0075(5) 0.0079(5) Zn6 0.0346(6) 0.0306(6) 0.0245(6) -0.0052(4) 0.0040(5) -0.0014(5) Zn7 0.0436(8) 0.1002(13) 0.0697(11) -0.0491(9) -0.0268(7) 0.0394(8) Zn8 0.0261(6) 0.0340(6) 0.0491(8) 0.0071(5) 0.0098(5) 0.0033(5) S1 0.0267(11) 0.0355(13) 0.0228(12) -0.0001(9) 0.0029(9) -0.0011(9) S2 0.0592(17) 0.0498(17) 0.0357(15) -0.0196(12) -0.0179(13) 0.0305(14) S3 0.0325(13) 0.0339(14) 0.092(2) -0.0268(15) 0.0224(15) -0.0076(11) S4 0.0196(10) 0.0331(12) 0.0318(13) -0.0088(10) 0.0032(9) 0.0008(9) S5 0.0308(12) 0.0337(13) 0.0432(15) -0.0088(11) -0.0012(11) -0.0013(10) S6 0.0322(13) 0.0440(15) 0.0369(15) 0.0105(11) 0.0076(11) 0.0128(11) S7 0.0591(18) 0.083(2) 0.0288(15) -0.0085(14) -0.0084(13) 0.0427(17) S8 0.110(4) 0.246(8) 0.133(5) -0.104(5) -0.091(4) 0.113(5) S9 0.0250(14) 0.063(2) 0.176(5) -0.074(3) -0.018(2) 0.0080(14) S10 0.0440(16) 0.0283(15) 0.154(4) -0.0250(18) 0.057(2) -0.0092(12) S11 0.369(10) 0.062(3) 0.131(4) -0.013(3) 0.190(6) 0.000(4) S12 0.086(2) 0.0321(14) 0.0314(14) -0.0020(11) 0.0239(15) 0.0086(14) S13 0.0308(12) 0.0346(13) 0.0388(15) -0.0055(10) 0.0085(11) 0.0003(10) S14 0.0349(14) 0.0535(18) 0.070(2) 0.0273(15) 0.0219(14) 0.0201(13) S15 0.0304(13) 0.0461(15) 0.0487(17) -0.0113(12) 0.0000(12) 0.0127(11) N1 0.037(4) 0.036(4) 0.033(4) -0.006(3) 0.009(4) -0.002(4) N2 0.061(6) 0.030(5) 0.127(9) 0.003(5) 0.062(6) 0.002(4) C1 0.050(6) 0.035(5) 0.022(5) -0.005(4) -0.007(4) 0.005(4) C2 0.069(7) 0.043(6) 0.030(5) -0.007(4) 0.008(5) -0.014(5) C3 0.089(8) 0.041(6) 0.036(6) 0.000(5) 0.013(6) -0.001(6) C4 0.083(8) 0.050(6) 0.035(6) 0.003(5) 0.001(6) 0.024(6) C5 0.055(6) 0.052(6) 0.045(6) -0.007(5) -0.017(5) 0.013(5) C6 0.039(5) 0.046(6) 0.032(5) -0.004(4) -0.008(4) 0.004(4) C7 0.125(9) 0.130(10) 0.033(6) -0.007(6) 0.008(7) 0.096(9) C8 0.163(13) 0.129(12) 0.089(10) 0.050(9) 0.070(10) 0.096(11) C9 0.181(14) 0.192(15) 0.110(12) 0.032(11) 0.062(12) 0.110(13) C10 0.186(16) 0.231(17) 0.107(12) -0.035(12) 0.056(13) 0.083(15) C11 0.213(16) 0.224(16) 0.102(12) -0.054(12) 0.037(13) 0.093(15) C12 0.190(14) 0.202(15) 0.077(10) -0.051(10) 0.016(11) 0.092(13) C13 0.028(5) 0.029(5) 0.137(11) -0.023(6) -0.002(6) -0.002(4) C14 0.050(7) 0.050(7) 0.130(11) -0.046(7) -0.023(7) 0.001(6) C15 0.066(8) 0.054(8) 0.153(12) -0.032(8) -0.034(9) 0.006(7) C16 0.057(7) 0.041(7) 0.165(13) 0.000(8) -0.048(8) 0.002(6) C17 0.045(7) 0.047(7) 0.171(13) 0.003(8) -0.013(8) -0.004(6) C18 0.045(6) 0.039(6) 0.167(12) -0.009(8) 0.002(8) -0.010(5) C19 0.040(5) 0.036(5) 0.054(6) -0.008(5) -0.015(5) 0.003(4) C20 0.027(5) 0.048(6) 0.060(7) 0.006(5) 0.001(5) 0.001(4) C21 0.028(5) 0.046(6) 0.071(7) 0.006(5) -0.006(5) -0.003(4) C22 0.044(6) 0.048(6) 0.081(8) -0.010(6) -0.024(6) 0.000(5) C23 0.070(8) 0.069(8) 0.068(8) -0.025(6) -0.028(7) 0.019(6) C24 0.062(7) 0.069(8) 0.057(7) -0.029(6) -0.021(6) 0.022(6) C25 0.041(5) 0.037(5) 0.026(5) 0.003(4) 0.008(4) 0.013(4) C26 0.047(6) 0.060(7) 0.034(6) -0.004(5) 0.018(5) -0.003(5) C27 0.051(6) 0.087(8) 0.049(7) 0.004(6) 0.016(6) -0.002(6) C28 0.069(7) 0.060(7) 0.035(6) 0.004(5) 0.019(5) 0.005(6) C29 0.084(8) 0.055(7) 0.047(7) 0.009(5) 0.014(6) 0.017(6) C30 0.059(7) 0.061(7) 0.041(6) 0.020(5) 0.010(5) 0.025(5) C31 0.068(8) 0.097(9) 0.039(7) -0.016(6) -0.012(6) 0.030(7) C32 0.130(11) 0.107(11) 0.053(8) -0.010(8) 0.005(9) -0.001(10) C33 0.129(11) 0.120(11) 0.062(9) -0.018(9) 0.014(9) -0.015(10) C34 0.117(11) 0.119(11) 0.058(8) -0.023(8) 0.004(9) 0.029(10) C35 0.160(12) 0.105(11) 0.058(8) -0.005(8) -0.033(9) 0.067(10) C36 0.141(11) 0.108(10) 0.051(8) -0.005(8) -0.043(9) 0.045(10) C37 0.122(11) 0.214(14) 0.102(10) -0.043(11) -0.072(10) -0.017(11) C38 0.161(14) 0.213(17) 0.156(14) 0.020(13) -0.103(12) -0.076(13) C39 0.211(18) 0.228(19) 0.163(15) 0.000(15) -0.093(14) -0.086(15) C40 0.203(18) 0.209(18) 0.121(13) -0.041(14) -0.057(14) -0.091(15) C41 0.230(18) 0.210(18) 0.120(14) -0.048(13) -0.016(14) -0.059(16) C42 0.199(16) 0.195(17) 0.110(13) -0.058(12) -0.030(13) -0.052(14) C43 0.028(8) 0.073(10) 0.247(17) -0.085(11) -0.006(10) -0.006(8) C44 0.025(8) 0.080(10) 0.257(17) -0.076(11) -0.001(10) -0.003(8) C45 0.033(8) 0.090(11) 0.266(17) -0.072(12) 0.003(10) -0.010(9) C46 0.037(8) 0.088(10) 0.261(17) -0.070(11) -0.005(10) -0.008(8) C47 0.039(8) 0.084(10) 0.253(17) -0.068(11) -0.010(10) -0.006(8) C48 0.035(8) 0.076(9) 0.246(16) -0.074(11) -0.012(10) -0.002(8) C43 0.025(8) 0.074(9) 0.244(16) -0.083(11) -0.014(9) 0.000(8) C44 0.023(8) 0.080(10) 0.257(17) -0.079(11) -0.004(10) -0.005(8) C45 0.029(8) 0.085(10) 0.262(17) -0.074(11) -0.002(10) -0.010(8) C46 0.034(9) 0.086(11) 0.254(17) -0.075(12) -0.007(11) -0.010(9) C47 0.036(8) 0.084(10) 0.249(17) -0.071(11) -0.011(10) -0.004(8) C48 0.035(9) 0.077(10) 0.242(17) -0.072(12) -0.015(10) 0.001(9) C49 0.065(9) 0.029(8) 0.218(13) -0.010(9) 0.093(10) -0.004(8) C50 0.093(11) 0.034(9) 0.224(15) 0.007(10) 0.110(12) 0.010(9) C51 0.102(11) 0.044(9) 0.246(16) 0.019(10) 0.110(12) 0.009(9) C52 0.098(12) 0.044(10) 0.269(17) 0.022(11) 0.097(13) 0.007(10) C53 0.077(11) 0.052(10) 0.270(17) 0.006(11) 0.096(12) -0.006(9) C54 0.061(11) 0.042(10) 0.255(17) -0.007(12) 0.088(13) -0.005(9) C49 0.078(10) 0.030(9) 0.220(15) -0.011(10) 0.109(11) 0.000(8) C50 0.096(11) 0.031(8) 0.223(16) 0.005(10) 0.113(12) 0.016(8) C51 0.108(12) 0.048(10) 0.240(17) 0.015(12) 0.108(13) 0.009(10) C52 0.104(12) 0.044(9) 0.258(17) 0.020(11) 0.100(13) 0.005(9) C53 0.085(11) 0.055(10) 0.267(17) 0.015(11) 0.090(12) -0.005(9) C54 0.072(9) 0.044(8) 0.249(15) -0.005(10) 0.092(11) -0.004(8) C55 0.175(11) 0.070(8) 0.088(9) 0.002(7) 0.077(8) -0.009(8) C56 0.107(10) 0.075(9) 0.093(10) -0.006(8) 0.044(8) 0.005(8) C57 0.097(10) 0.101(10) 0.099(10) 0.001(9) 0.035(9) 0.010(9) C58 0.098(10) 0.102(11) 0.085(10) 0.007(9) 0.025(9) -0.001(9) C59 0.114(11) 0.087(10) 0.080(10) 0.008(8) 0.017(9) -0.017(9) C60 0.139(12) 0.108(10) 0.059(8) 0.015(8) 0.028(9) -0.007(10) C61 0.151(11) 0.054(7) 0.013(5) 0.000(5) 0.002(7) 0.024(7) C62 0.120(10) 0.059(7) 0.026(6) -0.006(5) 0.021(6) 0.016(7) C63 0.180(13) 0.077(9) 0.037(7) -0.016(6) -0.001(8) 0.028(9) C64 0.236(15) 0.104(11) 0.034(7) -0.017(7) -0.050(10) 0.027(11) C65 0.244(15) 0.105(11) 0.047(8) -0.010(8) -0.070(10) 0.041(12) C66 0.211(14) 0.077(9) 0.032(7) -0.001(6) -0.036(9) 0.042(10) C67 0.035(5) 0.038(5) 0.045(6) -0.022(4) 0.009(4) -0.002(4) C68 0.036(5) 0.041(6) 0.086(8) -0.030(6) 0.019(5) -0.005(5) C69 0.036(6) 0.059(7) 0.112(9) -0.044(7) 0.005(6) 0.003(5) C70 0.041(6) 0.059(7) 0.091(9) -0.044(6) -0.006(6) 0.012(5) C71 0.048(6) 0.038(6) 0.059(7) -0.024(5) -0.008(5) 0.006(5) C72 0.037(5) 0.039(5) 0.044(6) -0.012(4) 0.003(5) -0.002(4) C73 0.041(8) 0.031(7) 0.144(12) 0.015(8) 0.051(8) 0.004(7) C74 0.069(9) 0.045(8) 0.171(14) 0.028(9) 0.059(10) 0.021(8) C75 0.081(10) 0.054(9) 0.192(15) 0.020(10) 0.055(11) 0.009(9) C76 0.066(10) 0.037(8) 0.185(15) -0.007(10) 0.054(11) -0.006(8) C77 0.059(9) 0.053(8) 0.201(14) -0.022(10) 0.050(10) -0.007(8) C78 0.045(8) 0.035(8) 0.180(14) -0.016(9) 0.049(9) -0.009(7) C73 0.043(10) 0.033(9) 0.167(14) 0.011(10) 0.057(10) 0.000(9) C74 0.064(9) 0.043(8) 0.174(13) 0.030(9) 0.058(10) 0.016(8) C75 0.074(10) 0.052(9) 0.192(14) 0.019(10) 0.060(10) 0.007(9) C76 0.063(10) 0.044(9) 0.204(15) -0.008(11) 0.066(11) -0.002(9) C77 0.049(10) 0.050(9) 0.202(15) -0.024(11) 0.054(11) -0.009(9) C78 0.040(9) 0.040(9) 0.187(15) -0.022(10) 0.051(10) -0.007(8) C79 0.041(5) 0.054(6) 0.035(6) -0.002(5) 0.013(5) 0.015(5) C80 0.060(7) 0.073(8) 0.071(8) -0.004(7) -0.024(6) 0.009(6) C81 0.088(9) 0.074(8) 0.091(9) -0.002(8) -0.037(8) 0.032(7) C82 0.090(9) 0.072(8) 0.068(8) 0.005(7) -0.012(7) 0.029(7) C83 0.076(8) 0.054(7) 0.043(6) 0.002(5) 0.011(6) 0.021(6) C84 0.065(7) 0.056(6) 0.032(6) -0.016(5) 0.007(5) 0.018(6) C85 0.048(6) 0.038(5) 0.042(6) -0.007(5) 0.013(5) 0.003(5) C86 0.066(7) 0.041(6) 0.043(6) -0.005(5) 0.028(5) 0.000(5) C87 0.079(7) 0.036(6) 0.070(7) 0.000(5) 0.034(6) 0.003(5) C88 0.066(7) 0.032(5) 0.073(7) 0.006(5) 0.038(6) 0.002(5) C89 0.049(6) 0.032(5) 0.055(6) -0.004(5) 0.021(5) -0.002(5) C90 0.104(9) 0.042(7) 0.104(10) 0.014(7) 0.059(8) 0.014(7) C91 0.083(8) 0.038(6) 0.104(9) 0.009(6) 0.055(7) 0.010(6) C92 0.079(9) 0.065(9) 0.113(12) 0.012(8) 0.031(9) 0.008(7) C93 0.044(7) 0.048(7) 0.154(12) -0.015(8) 0.003(8) -0.006(6) C94 0.060(7) 0.050(7) 0.135(11) -0.006(8) 0.027(8) -0.002(6) C95 0.097(9) 0.056(8) 0.090(10) -0.016(7) 0.021(8) 0.019(7) C96 0.096(10) 0.068(8) 0.100(10) -0.002(8) 0.048(8) -0.008(8) C97 0.112(10) 0.059(8) 0.120(11) -0.008(8) 0.063(9) -0.018(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Zn1 N1 2.043(8) . ? Zn1 S2 2.328(3) . ? Zn1 S3 2.331(3) . ? Zn1 S1 2.333(3) . ? Zn2 S4 2.331(3) . ? Zn2 S9 2.336(5) . ? Zn2 S10 2.343(3) . ? Zn2 S3 2.381(4) . ? Zn3 S7 2.317(3) . ? Zn3 S4 2.332(3) . ? Zn3 S2 2.351(3) . ? Zn3 S6 2.354(3) . ? Zn4 S11 2.288(5) . ? Zn4 S10 2.376(4) . ? Zn4 S12 2.401(4) . ? Zn4 S13 2.402(3) . ? Zn5 S13 2.333(3) . ? Zn5 S4 2.333(3) . ? Zn5 S15 2.339(3) . ? Zn5 S14 2.363(3) . ? Zn6 S12 2.306(3) . ? Zn6 S4 2.326(3) . ? Zn6 S1 2.340(3) . ? Zn6 S5 2.351(3) . ? Zn7 S8 2.286(5) . ? Zn7 S9 2.391(5) . ? Zn7 S15 2.397(3) . ? Zn7 S7 2.404(4) . ? Zn8 N2 2.048(10) . ? Zn8 S6 2.334(3) . ? Zn8 S5 2.337(3) . ? Zn8 S14 2.351(3) . ? S1 C1 1.784(3) . ? S2 C7 1.677(3) . ? S3 C13 1.791(3) . ? S5 C19 1.796(3) . ? S6 C25 1.797(3) . ? S7 C31 1.768(3) . ? S8 C37 1.659(8) . ? S9 C43 1.733(4) . ? S9 C43 1.956(5) . ? S10 C49 1.697(4) . ? S10 C49 1.919(4) . ? S11 C55 1.584(7) . ? S12 C61 1.760(4) . ? S13 C67 1.779(3) . ? S14 C73 1.681(4) . ? S14 C73 1.912(4) . ? S15 C79 1.776(3) . ? N1 C85 1.327(9) . ? N1 C89 1.332(8) . ? N2 C97 1.235(12) . ? N2 C93 1.392(14) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C7 C8 1.3900 . ? C7 C12 1.3901 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C13 C14 1.3900 . ? C13 C18 1.3901 . ? C14 C15 1.3899 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C19 C20 1.3899 . ? C19 C24 1.3901 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3899 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C43 C44 1.3916 . ? C43 C48 1.4104 . ? C44 C45 1.3859 . ? C45 C46 1.4436 . ? C46 C47 1.3901 . ? C47 C48 1.4273 . ? C43 C48 1.3772 . ? C43 C44 1.3811 . ? C44 C45 1.3634 . ? C45 C46 1.4290 . ? C46 C47 1.3776 . ? C47 C48 1.4026 . ? C49 C50 1.3491 . ? C49 C54 1.3567 . ? C50 C51 1.4347 . ? C51 C52 1.2889 . ? C52 C53 1.4000 . ? C53 C54 1.4591 . ? C49 C50 1.3310 . ? C49 C54 1.3898 . ? C50 C51 1.4265 . ? C51 C52 1.3195 . ? C52 C53 1.4028 . ? C53 C54 1.4338 . ? C55 C60 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3899 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? C61 C62 1.3900 . ? C61 C66 1.3901 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C67 C68 1.3900 . ? C67 C72 1.3900 . ? C68 C69 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C71 C72 1.3900 . ? C73 C78 1.3481 . ? C73 C74 1.3810 . ? C74 C75 1.3603 . ? C75 C76 1.2915 . ? C76 C77 1.5242 . ? C77 C78 1.4319 . ? C73 C78 1.3431 . ? C73 C74 1.4169 . ? C74 C75 1.3431 . ? C75 C76 1.2769 . ? C76 C77 1.5397 . ? C77 C78 1.4250 . ? C79 C80 1.3900 . ? C79 C84 1.3900 . ? C80 C81 1.3900 . ? C81 C82 1.3900 . ? C82 C83 1.3900 . ? C83 C84 1.3900 . ? C85 C86 1.3313 . ? C86 C87 1.3997 . ? C87 C88 1.3871 . ? C87 C90 1.4989 . ? C88 C89 1.3711 . ? C90 C91 1.5043 . ? C91 C92 1.4155 . ? C92 C95 1.6189 1_565 ? C93 C94 1.3674 . ? C94 C95 1.2476 . ? C95 C96 1.3792 . ? C95 C92 1.6189 1_545 ? C96 C97 1.4650 . ? 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 N1 Zn1 S2 113.0(2) . . ? N1 Zn1 S3 107.1(2) . . ? S2 Zn1 S3 109.00(13) . . ? N1 Zn1 S1 103.8(2) . . ? S2 Zn1 S1 110.31(11) . . ? S3 Zn1 S1 113.62(10) . . ? S4 Zn2 S9 106.68(15) . . ? S4 Zn2 S10 106.84(10) . . ? S9 Zn2 S10 116.79(15) . . ? S4 Zn2 S3 103.31(10) . . ? S9 Zn2 S3 111.11(12) . . ? S10 Zn2 S3 111.02(15) . . ? S7 Zn3 S4 103.95(10) . . ? S7 Zn3 S2 114.93(12) . . ? S4 Zn3 S2 102.50(11) . . ? S7 Zn3 S6 117.95(13) . . ? S4 Zn3 S6 102.59(10) . . ? S2 Zn3 S6 112.31(11) . . ? S11 Zn4 S10 124.1(2) . . ? S11 Zn4 S12 104.1(3) . . ? S10 Zn4 S12 104.66(11) . . ? S11 Zn4 S13 108.97(15) . . ? S10 Zn4 S13 108.42(14) . . ? S12 Zn4 S13 104.81(10) . . ? S13 Zn5 S4 104.38(10) . . ? S13 Zn5 S15 114.39(10) . . ? S4 Zn5 S15 101.73(10) . . ? S13 Zn5 S14 111.68(12) . . ? S4 Zn5 S14 103.98(10) . . ? S15 Zn5 S14 118.43(12) . . ? S12 Zn6 S4 106.76(12) . . ? S12 Zn6 S1 114.93(10) . . ? S4 Zn6 S1 103.27(9) . . ? S12 Zn6 S5 112.73(11) . . ? S4 Zn6 S5 107.86(10) . . ? S1 Zn6 S5 110.55(10) . . ? S8 Zn7 S9 118.5(3) . . ? S8 Zn7 S15 112.89(16) . . ? S9 Zn7 S15 101.57(15) . . ? S8 Zn7 S7 110.6(3) . . ? S9 Zn7 S7 107.99(12) . . ? S15 Zn7 S7 104.04(12) . . ? N2 Zn8 S6 113.1(3) . . ? N2 Zn8 S5 103.7(4) . . ? S6 Zn8 S5 110.95(10) . . ? N2 Zn8 S14 106.3(3) . . ? S6 Zn8 S14 109.78(12) . . ? S5 Zn8 S14 112.91(11) . . ? C1 S1 Zn1 107.41(13) . . ? C1 S1 Zn6 103.93(12) . . ? Zn1 S1 Zn6 101.75(10) . . ? C7 S2 Zn1 110.85(15) . . ? C7 S2 Zn3 112.74(19) . . ? Zn1 S2 Zn3 103.29(11) . . ? C13 S3 Zn1 108.22(15) . . ? C13 S3 Zn2 106.29(17) . . ? Zn1 S3 Zn2 102.98(13) . . ? Zn6 S4 Zn2 109.88(11) . . ? Zn6 S4 Zn3 111.53(9) . . ? Zn2 S4 Zn3 110.94(10) . . ? Zn6 S4 Zn5 108.41(10) . . ? Zn2 S4 Zn5 107.29(10) . . ? Zn3 S4 Zn5 108.66(11) . . ? C19 S5 Zn8 108.85(14) . . ? C19 S5 Zn6 103.49(13) . . ? Zn8 S5 Zn6 99.93(10) . . ? C25 S6 Zn8 101.40(14) . . ? C25 S6 Zn3 111.24(15) . . ? Zn8 S6 Zn3 103.17(10) . . ? C31 S7 Zn3 107.15(14) . . ? C31 S7 Zn7 111.16(19) . . ? Zn3 S7 Zn7 108.64(15) . . ? C37 S8 Zn7 108.9(3) . . ? C43 S9 C43 15.90(5) . . ? C43 S9 Zn2 108.2(3) . . ? C43 S9 Zn2 93.9(2) . . ? C43 S9 Zn7 101.97(19) . . ? C43 S9 Zn7 113.62(16) . . ? Zn2 S9 Zn7 106.00(13) . . ? C49 S10 C49 18.58(5) . . ? C49 S10 Zn2 99.34(15) . . ? C49 S10 Zn2 104.48(14) . . ? C49 S10 Zn4 117.9(3) . . ? C49 S10 Zn4 99.5(2) . . ? Zn2 S10 Zn4 107.90(12) . . ? C55 S11 Zn4 123.4(5) . . ? C61 S12 Zn6 103.74(16) . . ? C61 S12 Zn4 107.65(14) . . ? Zn6 S12 Zn4 106.27(12) . . ? C67 S13 Zn5 98.28(14) . . ? C67 S13 Zn4 110.66(13) . . ? Zn5 S13 Zn4 107.39(11) . . ? C73 S14 C73 13.6 . . ? C73 S14 Zn8 111.42(19) . . ? C73 S14 Zn8 100.72(16) . . ? C73 S14 Zn5 108.41(15) . . ? C73 S14 Zn5 103.80(14) . . ? Zn8 S14 Zn5 102.12(11) . . ? C79 S15 Zn5 110.12(15) . . ? C79 S15 Zn7 109.30(16) . . ? Zn5 S15 Zn7 109.32(10) . . ? C85 N1 C89 116.4(6) . . ? C85 N1 Zn1 123.3(5) . . ? C89 N1 Zn1 120.1(5) . . ? C97 N2 C93 114.0(8) . . ? C97 N2 Zn8 126.6(10) . . ? C93 N2 Zn8 119.3(7) . . ? C2 C1 C6 120.0 . . ? C2 C1 S1 122.56(9) . . ? C6 C1 S1 117.41(9) . . ? C3 C2 C1 120.0 . . ? C2 C3 C4 120.0 . . ? C3 C4 C5 120.0 . . ? C6 C5 C4 120.0 . . ? C5 C6 C1 120.0 . . ? C8 C7 C12 120.0 . . ? C8 C7 S2 122.29(12) . . ? C12 C7 S2 117.42(12) . . ? C7 C8 C9 120.0 . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C12 120.0 . . ? C11 C12 C7 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 S3 122.61(11) . . ? C18 C13 S3 117.35(11) . . ? C15 C14 C13 120.0 . . ? C14 C15 C16 120.0 . . ? C17 C16 C15 120.0 . . ? C16 C17 C18 120.0 . . ? C17 C18 C13 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 S5 122.91(10) . . ? C24 C19 S5 117.09(10) . . ? C19 C20 C21 120.0 . . ? C22 C21 C20 120.0 . . ? C21 C22 C23 120.0 . . ? C24 C23 C22 120.0 . . ? C23 C24 C19 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 S6 116.85(9) . . ? C30 C25 S6 122.91(9) . . ? C25 C26 C27 120.0 . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C25 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 S7 118.46(14) . . ? C36 C31 S7 121.45(13) . . ? C33 C32 C31 120.0 . . ? C34 C33 C32 120.0 . . ? C33 C34 C35 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C31 120.0 . . ? C38 C37 C42 120.0 . . ? C38 C37 S8 117.10(16) . . ? C42 C37 S8 122.71(17) . . ? C39 C38 C37 120.0 . . ? C38 C39 C40 120.0 . . ? C39 C40 C41 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C37 120.0 . . ? C44 C43 C48 120.6 . . ? C44 C43 S9 125.85(13) . . ? C48 C43 S9 112.90(14) . . ? C45 C44 C43 119.3 . . ? C44 C45 C46 120.6 . . ? C47 C46 C45 120.0 . . ? C46 C47 C48 118.3 . . ? C43 C48 C47 120.7 . . ? C48 C43 C44 122.1 . . ? C48 C43 S9 119.16(11) . . ? C44 C43 S9 118.33(12) . . ? C45 C44 C43 118.0 . . ? C44 C45 C46 121.4 . . ? C47 C46 C45 118.9 . . ? C46 C47 C48 119.2 . . ? C43 C48 C47 119.9 . . ? C50 C49 C54 118.9 . . ? C50 C49 S10 115.30(16) . . ? C54 C49 S10 125.77(16) . . ? C49 C50 C51 124.6 . . ? C52 C51 C50 119.5 . . ? C51 C52 C53 116.8 . . ? C52 C53 C54 125.2 . . ? C49 C54 C53 114.8 . . ? C50 C49 C54 122.0 . . ? C50 C49 S10 128.31(12) . . ? C54 C49 S10 109.51(13) . . ? C49 C50 C51 121.7 . . ? C52 C51 C50 119.6 . . ? C51 C52 C53 118.8 . . ? C52 C53 C54 122.9 . . ? C49 C54 C53 114.8 . . ? C60 C55 C56 120.0 . . ? C60 C55 S11 120.5(2) . . ? C56 C55 S11 119.5(2) . . ? C57 C56 C55 120.0 . . ? C56 C57 C58 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 C60 120.0 . . ? C59 C60 C55 120.0 . . ? C62 C61 C66 120.0 . . ? C62 C61 S12 122.31(11) . . ? C66 C61 S12 117.69(11) . . ? C61 C62 C63 120.0 . . ? C62 C63 C64 120.0 . . ? C65 C64 C63 120.0 . . ? C64 C65 C66 120.0 . . ? C65 C66 C61 120.0 . . ? C68 C67 C72 120.0 . . ? C68 C67 S13 122.30(10) . . ? C72 C67 S13 117.64(10) . . ? C67 C68 C69 120.0 . . ? C70 C69 C68 120.0 . . ? C69 C70 C71 120.0 . . ? C70 C71 C72 120.0 . . ? C71 C72 C67 120.0 . . ? C78 C73 C74 118.5 . . ? C78 C73 S14 118.68(13) . . ? C74 C73 S14 122.68(13) . . ? C75 C74 C73 121.4 . . ? C76 C75 C74 121.9 . . ? C75 C76 C77 122.1 . . ? C78 C77 C76 110.9 . . ? C73 C78 C77 124.8 . . ? C78 C73 C74 120.8 . . ? C78 C73 S14 127.31(10) . . ? C74 C73 S14 111.73(10) . . ? C75 C74 C73 122.2 . . ? C76 C75 C74 118.3 . . ? C75 C76 C77 125.0 . . ? C78 C77 C76 112.0 . . ? C73 C78 C77 121.0 . . ? C80 C79 C84 120.0 . . ? C80 C79 S15 118.82(11) . . ? C84 C79 S15 121.18(11) . . ? C79 C80 C81 120.0 . . ? C80 C81 C82 120.0 . . ? C83 C82 C81 120.0 . . ? C82 C83 C84 120.0 . . ? C83 C84 C79 120.0 . . ? N1 C85 C86 125.5(4) . . ? C85 C86 C87 118.8 . . ? C88 C87 C86 116.9 . . ? C88 C87 C90 122.4 . . ? C86 C87 C90 120.6 . . ? C89 C88 C87 119.4 . . ? N1 C89 C88 123.0(4) . . ? C87 C90 C91 117.6 . . ? C92 C91 C90 115.2 . . ? C91 C92 C95 110.2 . 1_565 ? C94 C93 N2 127.1(4) . . ? C95 C94 C93 116.5 . . ? C94 C95 C96 122.6 . . ? C94 C95 C92 120.1 . 1_545 ? C96 C95 C92 117.3 . 1_545 ? C95 C96 C97 116.5 . . ? N2 C97 C96 123.1(6) . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 4.090 _refine_diff_density_min -4.228 _refine_diff_density_rms 0.183