data_031125c _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H88 Cd4 N4 S10' _chemical_formula_weight 2019.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cd' 'Cd' -0.8075 1.2024 '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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.193(5) _cell_length_b 14.369(5) _cell_length_c 23.138(8) _cell_angle_alpha 79.651(6) _cell_angle_beta 88.557(6) _cell_angle_gamma 75.189(6) _cell_volume 4487(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1421 _cell_measurement_theta_min 2.301 _cell_measurement_theta_max 15.817 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.495 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2040 _exptl_absorpt_coefficient_mu 1.214 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6622 _exptl_absorpt_correction_T_max 0.8389 _exptl_absorpt_process_details sadabs _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 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23944 _diffrn_reflns_av_R_equivalents 0.0779 _diffrn_reflns_av_sigmaI/netI 0.3217 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 25.03 _reflns_number_total 15626 _reflns_number_gt 4201 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; 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^)+(0.0000P)^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 15626 _refine_ls_number_parameters 1015 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.2263 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.0960 _refine_ls_wR_factor_gt 0.0678 _refine_ls_goodness_of_fit_ref 0.653 _refine_ls_restrained_S_all 0.657 _refine_ls_shift/su_max 0.001 _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 Cd1 Cd 0.59412(5) 0.67230(5) 0.19871(3) 0.0661(3) Uani 1 1 d . . . Cd2 Cd 0.77877(5) 0.85904(6) 0.21639(3) 0.0733(3) Uani 1 1 d . . . Cd3 Cd 0.46406(5) 0.96233(5) 0.22667(3) 0.0719(3) Uani 1 1 d . . . Cd4 Cd 0.63183(5) 0.74903(6) 0.36503(3) 0.0754(3) Uani 1 1 d . . . S1 S 0.74786(16) 0.72788(19) 0.16365(11) 0.0655(8) Uani 1 1 d . . . S2 S 0.46215(17) 0.83094(18) 0.16493(11) 0.0686(8) Uani 1 1 d . . . S3 S 0.62121(18) 0.61425(19) 0.30880(10) 0.0699(8) Uani 1 1 d . . . S4 S 0.62633(16) 1.00304(19) 0.20612(12) 0.0701(8) Uani 1 1 d . . . S5 S 0.78004(17) 0.80871(19) 0.32742(11) 0.0708(8) Uani 1 1 d . . . S6 S 0.49152(18) 0.9021(2) 0.33777(12) 0.0782(9) Uani 1 1 d . . . S7 S 0.5584(2) 0.5380(3) 0.15772(18) 0.1319(15) Uani 1 1 d D . . S8 S 0.92653(18) 0.9065(2) 0.17838(12) 0.0804(9) Uani 1 1 d . . . S9 S 0.31386(18) 1.0936(2) 0.20208(15) 0.0976(11) Uani 1 1 d . . . S10 S 0.6477(2) 0.6696(2) 0.46887(13) 0.1124(12) Uani 1 1 d . . . N1 N 0.7587(9) -0.0902(10) -0.0202(8) 0.123(5) Uani 1 1 d . . . N2 N 1.1530(12) 0.4376(12) 0.0291(8) 0.155(6) Uani 1 1 d . . . N3 N 0.5482(8) 1.2128(10) 0.3697(6) 0.130(4) Uani 1 1 d . . . N4 N 1.1563(10) 0.6445(10) 0.5681(6) 0.155(5) Uani 1 1 d . . . C1 C 0.8448(9) 0.6239(10) 0.1849(4) 0.080(4) Uani 1 1 d . . . C2 C 0.9366(9) 0.6307(8) 0.1968(4) 0.086(4) Uani 1 1 d . . . H2 H 0.9486 0.6918 0.1950 0.103 Uiso 1 1 calc R . . C3 C 1.0120(9) 0.5463(12) 0.2118(6) 0.129(6) Uani 1 1 d . . . H3 H 1.0738 0.5528 0.2195 0.155 Uiso 1 1 calc R . . C4 C 0.9994(10) 0.4576(11) 0.2154(6) 0.118(5) Uani 1 1 d . . . H4 H 1.0512 0.4026 0.2257 0.142 Uiso 1 1 calc R . . C5 C 0.9101(12) 0.4483(9) 0.2039(6) 0.127(5) Uani 1 1 d . . . H5 H 0.8997 0.3865 0.2056 0.153 Uiso 1 1 calc R . . C6 C 0.8321(8) 0.5331(11) 0.1892(5) 0.099(4) Uani 1 1 d . . . H6 H 0.7703 0.5259 0.1824 0.119 Uiso 1 1 calc R . . C7 C 0.3542(7) 0.7942(8) 0.1781(5) 0.063(3) Uani 1 1 d . . . C8 C 0.3340(8) 0.7275(9) 0.1479(5) 0.090(4) Uani 1 1 d . . . H8 H 0.3785 0.7018 0.1211 0.108 Uiso 1 1 calc R . . C9 C 0.2487(11) 0.6979(8) 0.1565(6) 0.106(5) Uani 1 1 d . . . H9 H 0.2354 0.6533 0.1353 0.127 Uiso 1 1 calc R . . C10 C 0.1841(9) 0.7350(10) 0.1965(7) 0.112(6) Uani 1 1 d . . . H10 H 0.1272 0.7143 0.2032 0.135 Uiso 1 1 calc R . . C11 C 0.2020(10) 0.8010(9) 0.2263(5) 0.099(4) Uani 1 1 d . . . H11 H 0.1572 0.8286 0.2525 0.119 Uiso 1 1 calc R . . C12 C 0.2883(9) 0.8262(8) 0.2167(5) 0.085(4) Uani 1 1 d . . . H12 H 0.3020 0.8692 0.2389 0.102 Uiso 1 1 calc R . . C13 C 0.5146(8) 0.5798(7) 0.3365(5) 0.068(3) Uani 1 1 d . . . C14 C 0.5188(8) 0.5351(9) 0.3936(6) 0.092(4) Uani 1 1 d . . . H14 H 0.5761 0.5250 0.4151 0.110 Uiso 1 1 calc R . . C15 C 0.4419(11) 0.5037(9) 0.4215(5) 0.110(5) Uani 1 1 d . . . H15 H 0.4469 0.4716 0.4604 0.132 Uiso 1 1 calc R . . C16 C 0.3568(9) 0.5229(9) 0.3879(6) 0.099(4) Uani 1 1 d . . . H16 H 0.3020 0.5069 0.4054 0.119 Uiso 1 1 calc R . . C17 C 0.3523(8) 0.5636(10) 0.3313(6) 0.104(4) Uani 1 1 d . . . H17 H 0.2964 0.5711 0.3089 0.124 Uiso 1 1 calc R . . C18 C 0.4306(8) 0.5947(7) 0.3057(4) 0.068(3) Uani 1 1 d . . . H18 H 0.4255 0.6263 0.2667 0.082 Uiso 1 1 calc R . . C19 C 0.6222(8) 1.0604(10) 0.1319(6) 0.080(4) Uani 1 1 d . . . C20 C 0.6651(10) 1.1370(14) 0.1195(7) 0.133(6) Uani 1 1 d . . . H20 H 0.6987 1.1526 0.1488 0.159 Uiso 1 1 calc R . . C21 C 0.6582(17) 1.1906(18) 0.0632(11) 0.197(12) Uani 1 1 d . . . H21 H 0.6801 1.2472 0.0554 0.237 Uiso 1 1 calc R . . C22 C 0.6188(15) 1.1599(17) 0.0191(10) 0.185(15) Uani 1 1 d . . . H22 H 0.6211 1.1913 -0.0195 0.223 Uiso 1 1 calc R . . C23 C 0.5767(9) 1.0846(16) 0.0311(8) 0.148(8) Uani 1 1 d . . . H23 H 0.5448 1.0670 0.0017 0.177 Uiso 1 1 calc R . . C24 C 0.5823(9) 1.0350(10) 0.0875(7) 0.114(5) Uani 1 1 d . . . H24 H 0.5569 0.9806 0.0955 0.137 Uiso 1 1 calc R . . C25 C 0.8878(9) 0.7162(9) 0.3397(4) 0.074(3) Uani 1 1 d . . . C26 C 0.8882(9) 0.6249(11) 0.3558(5) 0.113(5) Uani 1 1 d . . . H26 H 0.8278 0.6105 0.3585 0.136 Uiso 1 1 calc R . . C27 C 0.9717(12) 0.5441(10) 0.3698(6) 0.161(6) Uani 1 1 d . . . H27 H 0.9685 0.4797 0.3821 0.194 Uiso 1 1 calc R . . C28 C 1.0582(11) 0.5726(12) 0.3629(6) 0.127(6) Uani 1 1 d . . . H28 H 1.1166 0.5249 0.3714 0.152 Uiso 1 1 calc R . . C29 C 1.0615(9) 0.6647(12) 0.3447(5) 0.102(5) Uani 1 1 d . . . H29 H 1.1213 0.6801 0.3397 0.122 Uiso 1 1 calc R . . C30 C 0.9776(10) 0.7361(9) 0.3333(4) 0.095(4) Uani 1 1 d . . . H30 H 0.9809 0.8005 0.3209 0.114 Uiso 1 1 calc R . . C31 C 0.3821(9) 0.8751(9) 0.3627(5) 0.083(4) Uani 1 1 d . . . C32 C 0.3795(9) 0.7903(10) 0.3981(5) 0.104(4) Uani 1 1 d . . . H32 H 0.4380 0.7438 0.4090 0.125 Uiso 1 1 calc R . . C33 C 0.2898(12) 0.7687(11) 0.4198(6) 0.130(6) Uani 1 1 d . . . H33 H 0.2899 0.7093 0.4437 0.156 Uiso 1 1 calc R . . C34 C 0.2063(12) 0.8372(13) 0.4042(7) 0.136(7) Uani 1 1 d . . . H34 H 0.1477 0.8265 0.4190 0.163 Uiso 1 1 calc R . . C35 C 0.2063(10) 0.9206(12) 0.3678(6) 0.113(5) Uani 1 1 d . . . H35 H 0.1475 0.9656 0.3556 0.136 Uiso 1 1 calc R . . C36 C 0.2938(7) 0.9408(7) 0.3479(4) 0.099(4) Uani 1 1 d . . . H36 H 0.2923 1.0005 0.3240 0.119 Uiso 1 1 calc R . . C37 C 0.6381(7) 0.4356(7) 0.1780(4) 0.094(9) Uani 0.50 1 d PRD . . C38 C 0.6412(7) 0.3903(7) 0.2365(4) 0.175(17) Uani 0.50 1 d PRD . . H38 H 0.6003 0.4209 0.2634 0.210 Uiso 0.50 1 d PR . . C39 C 0.702(3) 0.2969(18) 0.2502(16) 0.24(2) Uani 0.50 1 d PD . . H39 H 0.6932 0.2597 0.2862 0.283 Uiso 0.50 1 calc PR . . C40 C 0.774(3) 0.254(2) 0.2162(15) 0.55(4) Uani 0.50 1 d PD . . H40 H 0.8266 0.2011 0.2297 0.661 Uiso 0.50 1 calc PR . . C41 C 0.758(2) 0.3015(17) 0.1591(14) 0.27(3) Uani 0.50 1 d PD . . H41 H 0.7934 0.2676 0.1315 0.325 Uiso 0.50 1 calc PR . . C42 C 0.6957(16) 0.3950(16) 0.1354(10) 0.147(12) Uani 0.50 1 d PD . . H42 H 0.6941 0.4247 0.0961 0.176 Uiso 0.50 1 calc PR . . C43 C 0.9470(9) 0.9894(10) 0.2143(5) 0.095(5) Uani 1 1 d . . . C44 C 0.9015(11) 1.0158(12) 0.2617(9) 0.201(9) Uani 1 1 d . . . H44 H 0.8529 0.9851 0.2754 0.241 Uiso 1 1 calc R . . C45 C 0.9180(13) 1.0841(15) 0.2932(9) 0.248(11) Uani 1 1 d . . . H45 H 0.8801 1.0976 0.3255 0.297 Uiso 1 1 calc R . . C46 C 0.9895(12) 1.1318(11) 0.2772(7) 0.159(7) Uani 1 1 d . . . H46 H 1.0001 1.1797 0.2966 0.191 Uiso 1 1 calc R . . C47 C 1.0420(9) 1.1048(11) 0.2326(7) 0.109(5) Uani 1 1 d . . . H47 H 1.0935 1.1323 0.2207 0.130 Uiso 1 1 calc R . . C48 C 1.0215(9) 1.0350(10) 0.2027(6) 0.108(5) Uani 1 1 d . . . H48 H 1.0623 1.0180 0.1721 0.130 Uiso 1 1 calc R . . C49 C 0.3334(8) 1.1999(9) 0.2067(5) 0.080(4) Uani 1 1 d . . . C50 C 0.4127(9) 1.2379(11) 0.1825(5) 0.109(4) Uani 1 1 d . . . H50 H 0.4615 1.1996 0.1630 0.131 Uiso 1 1 calc R . . C51 C 0.4181(12) 1.3341(12) 0.1879(6) 0.138(6) Uani 1 1 d . . . H51 H 0.4702 1.3580 0.1726 0.166 Uiso 1 1 calc R . . C52 C 0.3442(15) 1.3911(14) 0.2164(8) 0.173(11) Uani 1 1 d . . . H52 H 0.3461 1.4549 0.2177 0.208 Uiso 1 1 calc R . . C53 C 0.2714(11) 1.3588(18) 0.2417(9) 0.163(10) Uani 1 1 d . . . H53 H 0.2238 1.3959 0.2625 0.196 Uiso 1 1 calc R . . C54 C 0.2720(7) 1.2619(8) 0.2342(3) 0.105(5) Uani 1 1 d . . . H54 H 0.2207 1.2389 0.2517 0.126 Uiso 1 1 calc R . . C55 C 0.6745(7) 0.7428(8) 0.5074(3) 0.108(5) Uani 1 1 d RD . . C56 C 0.6160(7) 0.8358(8) 0.5097(3) 0.195(8) Uani 1 1 d RD . . H56 H 0.5625 0.8627 0.4841 0.234 Uiso 1 1 d R . . C57 C 0.635(2) 0.891(2) 0.5502(9) 0.339(19) Uani 1 1 d D . . H57 H 0.5950 0.9537 0.5509 0.407 Uiso 1 1 calc R . . C58 C 0.712(2) 0.8523(19) 0.5884(14) 0.33(3) Uani 1 1 d D . . H58 H 0.7227 0.8879 0.6163 0.399 Uiso 1 1 calc R . . C59 C 0.7762(18) 0.7610(18) 0.5873(11) 0.254(13) Uani 1 1 d D . . H59 H 0.8311 0.7367 0.6119 0.305 Uiso 1 1 calc R . . C60 C 0.7523(11) 0.7078(12) 0.5464(7) 0.170(7) Uani 1 1 d D . . H60 H 0.7916 0.6454 0.5459 0.205 Uiso 1 1 calc R . . C61 C 0.7998(13) -0.0775(15) 0.0295(8) 0.135(8) Uani 1 1 d . . . H61 H 0.7943 -0.1186 0.0646 0.162 Uiso 1 1 calc R . . C62 C 0.8472(12) -0.0090(17) 0.0301(10) 0.138(8) Uani 1 1 d . . . H62 H 0.8741 -0.0028 0.0650 0.166 Uiso 1 1 calc R . . C63 C 0.8561(12) 0.0536(14) -0.0223(10) 0.115(6) Uani 1 1 d . . . C64 C 0.8174(11) 0.0389(13) -0.0733(7) 0.113(6) Uani 1 1 d . . . H64 H 0.8255 0.0769 -0.1092 0.136 Uiso 1 1 calc R . . C65 C 0.7669(11) -0.0316(15) -0.0711(8) 0.117(6) Uani 1 1 d . . . H65 H 0.7382 -0.0387 -0.1052 0.140 Uiso 1 1 calc R . . C66 C 0.9061(11) 0.1321(14) -0.0231(7) 0.117(6) Uani 1 1 d . . . H66 H 0.9140 0.1658 -0.0604 0.141 Uiso 1 1 calc R . . C67 C 0.9411(12) 0.1621(15) 0.0196(7) 0.134(7) Uani 1 1 d . . . H67 H 0.9295 0.1305 0.0568 0.161 Uiso 1 1 calc R . . C68 C 0.9946(11) 0.2352(13) 0.0201(11) 0.120(6) Uani 1 1 d . . . C69 C 1.0223(13) 0.2523(15) 0.0717(9) 0.141(8) Uani 1 1 d . . . H69 H 1.0029 0.2185 0.1061 0.169 Uiso 1 1 calc R . . C70 C 1.0753(14) 0.3142(18) 0.0763(10) 0.160(9) Uani 1 1 d . . . H70 H 1.0973 0.3191 0.1128 0.192 Uiso 1 1 calc R . . C71 C 1.0984(15) 0.3742(17) 0.0235(10) 0.144(9) Uani 1 1 d . . . C72 C 1.0661(11) 0.3573(14) -0.0310(8) 0.134(7) Uani 1 1 d . . . H72 H 1.0827 0.3916 -0.0662 0.160 Uiso 1 1 calc R . . C73 C 1.0131(12) 0.2940(15) -0.0324(8) 0.146(8) Uani 1 1 d . . . H73 H 0.9882 0.2883 -0.0680 0.175 Uiso 1 1 calc R . . C74 C 0.7087(10) -0.1666(10) -0.0210(7) 0.171(7) Uani 1 1 d . . . H74A H 0.7090 -0.2035 0.0180 0.256 Uiso 1 1 calc R . . H74B H 0.7414 -0.2092 -0.0468 0.256 Uiso 1 1 calc R . . H74C H 0.6426 -0.1374 -0.0346 0.256 Uiso 1 1 calc R . . C75 C 1.1868(10) 0.4542(10) 0.0852(6) 0.199(8) Uani 1 1 d . . . H75A H 1.2243 0.5019 0.0775 0.298 Uiso 1 1 calc R . . H75B H 1.2265 0.3939 0.1064 0.298 Uiso 1 1 calc R . . H75C H 1.1314 0.4777 0.1082 0.298 Uiso 1 1 calc R . . C76 C 1.1769(9) 0.4974(11) -0.0261(6) 0.162(6) Uani 1 1 d . . . H76A H 1.2158 0.5387 -0.0169 0.243 Uiso 1 1 calc R . . H76B H 1.1176 0.5372 -0.0458 0.243 Uiso 1 1 calc R . . H76C H 1.2125 0.4549 -0.0512 0.243 Uiso 1 1 calc R . . C77 C 0.5844(12) 1.2128(11) 0.4212(8) 0.168(7) Uani 1 1 d . . . H77 H 0.5553 1.2629 0.4414 0.201 Uiso 1 1 calc R . . C78 C 0.6655(12) 1.1401(13) 0.4470(6) 0.153(6) Uani 1 1 d . . . H78 H 0.6906 1.1431 0.4832 0.184 Uiso 1 1 calc R . . C79 C 0.7089(12) 1.0621(13) 0.4174(8) 0.128(6) Uani 1 1 d . . . C80 C 0.6641(13) 1.0684(11) 0.3655(8) 0.136(6) Uani 1 1 d . . . H80 H 0.6880 1.0184 0.3443 0.163 Uiso 1 1 calc R . . C81 C 0.5877(13) 1.1410(15) 0.3419(6) 0.130(6) Uani 1 1 d . . . H81 H 0.5626 1.1403 0.3053 0.156 Uiso 1 1 calc R . . C82 C 0.7915(11) 0.9791(12) 0.4372(8) 0.165(7) Uani 1 1 d . . . H82 H 0.8054 0.9290 0.4154 0.198 Uiso 1 1 calc R . . C83 C 0.8441(12) 0.9697(14) 0.4801(7) 0.180(8) Uani 1 1 d . . . H83 H 0.8302 1.0212 0.5009 0.216 Uiso 1 1 calc R . . C84 C 0.9250(12) 0.8883(12) 0.5022(8) 0.124(6) Uani 1 1 d . . . C85 C 0.9435(11) 0.8084(15) 0.4759(6) 0.126(6) Uani 1 1 d . . . H85 H 0.9044 0.8086 0.4442 0.151 Uiso 1 1 calc R . . C86 C 1.0196(15) 0.7261(13) 0.4952(8) 0.126(5) Uani 1 1 d . . . H86 H 1.0325 0.6731 0.4757 0.152 Uiso 1 1 calc R . . C87 C 1.0776(12) 0.7242(12) 0.5454(8) 0.121(6) Uani 1 1 d . . . C88 C 1.0544(11) 0.8066(15) 0.5689(6) 0.146(6) Uani 1 1 d . . . H88 H 1.0916 0.8099 0.6006 0.175 Uiso 1 1 calc R . . C89 C 0.9811(13) 0.8831(13) 0.5487(7) 0.196(9) Uani 1 1 d . . . H89 H 0.9680 0.9361 0.5682 0.235 Uiso 1 1 calc R . . C90 C 0.4643(9) 1.2967(10) 0.3459(6) 0.212(8) Uani 1 1 d . . . H90A H 0.4431 1.2878 0.3087 0.317 Uiso 1 1 calc R . . H90B H 0.4843 1.3566 0.3409 0.317 Uiso 1 1 calc R . . H90C H 0.4116 1.2996 0.3729 0.317 Uiso 1 1 calc R . . C91 C 1.1892(10) 0.5671(10) 0.5356(6) 0.212(8) Uani 1 1 d . . . H91A H 1.2428 0.5187 0.5564 0.318 Uiso 1 1 calc R . . H91B H 1.2101 0.5928 0.4976 0.318 Uiso 1 1 calc R . . H91C H 1.1370 0.5377 0.5309 0.318 Uiso 1 1 calc R . . C92 C 1.2025(5) 0.6455(7) 0.6238(4) 0.214(9) Uani 1 1 d . . . H92A H 1.2545 0.5873 0.6339 0.321 Uiso 1 1 calc R . . H92B H 1.1550 0.6480 0.6542 0.321 Uiso 1 1 calc R . . H92C H 1.2282 0.7020 0.6199 0.321 Uiso 1 1 calc R . . C37A C 0.5592(5) 0.5381(7) 0.0893(4) 0.078(7) Uani 0.50 1 d PRD . . C38A C 0.5384(5) 0.4625(7) 0.0662(4) 0.193(17) Uani 0.50 1 d PRD . . C39A C 0.5321(5) 0.4692(7) 0.0056(4) 0.19(2) Uani 0.50 1 d PRD . . C40A C 0.5465(5) 0.5515(7) -0.0317(4) 0.169(19) Uani 0.50 1 d PRD . . C41A C 0.5672(5) 0.6270(7) -0.0086(4) 0.089(8) Uani 0.50 1 d PRD . . C42A C 0.5736(5) 0.6203(7) 0.0520(4) 0.067(6) Uani 0.50 1 d PRD . . 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 Cd1 0.0567(5) 0.0784(6) 0.0649(6) -0.0177(5) 0.0056(4) -0.0172(4) Cd2 0.0565(5) 0.0908(6) 0.0690(6) -0.0102(5) 0.0013(4) -0.0155(5) Cd3 0.0556(5) 0.0750(6) 0.0835(6) -0.0125(5) 0.0062(4) -0.0150(4) Cd4 0.0650(5) 0.0998(7) 0.0608(6) -0.0131(5) 0.0065(4) -0.0215(5) S1 0.0435(16) 0.084(2) 0.0661(19) -0.0152(17) 0.0023(14) -0.0092(15) S2 0.0549(17) 0.076(2) 0.076(2) -0.0106(17) 0.0019(15) -0.0200(15) S3 0.0660(19) 0.087(2) 0.0544(18) -0.0073(17) 0.0032(15) -0.0192(16) S4 0.0522(17) 0.079(2) 0.075(2) -0.0051(18) 0.0043(15) -0.0156(15) S5 0.0540(17) 0.093(2) 0.0641(19) -0.0115(18) -0.0017(15) -0.0180(16) S6 0.0585(18) 0.100(2) 0.077(2) -0.0194(19) 0.0111(16) -0.0195(17) S7 0.103(3) 0.151(4) 0.181(4) -0.105(3) 0.009(3) -0.050(2) S8 0.0656(19) 0.104(2) 0.072(2) -0.017(2) 0.0103(16) -0.0231(18) S9 0.0564(19) 0.074(2) 0.157(3) -0.017(2) -0.0081(19) -0.0083(17) S10 0.161(3) 0.118(3) 0.059(2) -0.004(2) 0.002(2) -0.046(2) N1 0.093(10) 0.124(13) 0.108(11) 0.011(12) 0.013(10) 0.027(8) N2 0.173(15) 0.148(16) 0.132(15) -0.026(13) -0.001(13) -0.020(11) N3 0.130(11) 0.139(12) 0.099(10) -0.030(10) -0.047(9) 0.015(9) N4 0.173(13) 0.104(11) 0.167(14) -0.023(11) 0.025(10) -0.001(10) C1 0.090(11) 0.116(12) 0.053(7) -0.029(8) 0.018(7) -0.052(9) C2 0.064(8) 0.088(10) 0.116(10) -0.031(8) 0.004(8) -0.027(8) C3 0.053(9) 0.119(13) 0.200(15) -0.044(14) -0.011(9) 0.016(11) C4 0.080(12) 0.095(13) 0.164(13) -0.029(12) -0.011(10) 0.010(11) C5 0.091(11) 0.082(11) 0.201(15) -0.027(10) 0.003(11) -0.006(10) C6 0.056(8) 0.106(11) 0.142(12) -0.034(11) 0.010(8) -0.025(9) C7 0.050(8) 0.062(8) 0.074(9) -0.003(7) -0.012(7) -0.009(6) C8 0.059(9) 0.104(11) 0.102(10) -0.002(9) -0.008(7) -0.022(8) C9 0.088(11) 0.078(10) 0.156(14) -0.002(9) -0.037(10) -0.038(9) C10 0.041(9) 0.109(13) 0.181(18) 0.015(11) 0.006(9) -0.035(9) C11 0.090(12) 0.085(11) 0.113(12) -0.004(9) 0.017(9) -0.018(9) C12 0.042(7) 0.107(10) 0.094(10) 0.011(8) 0.009(7) -0.017(8) C13 0.086(10) 0.070(8) 0.036(7) -0.002(6) -0.004(7) -0.001(7) C14 0.059(8) 0.122(12) 0.107(12) -0.028(10) 0.005(8) -0.041(8) C15 0.119(12) 0.127(12) 0.069(9) 0.009(8) -0.022(10) -0.018(11) C16 0.091(11) 0.117(11) 0.084(10) -0.008(10) 0.036(9) -0.026(9) C17 0.062(9) 0.160(13) 0.090(11) -0.021(10) 0.015(8) -0.033(9) C18 0.048(7) 0.069(8) 0.079(9) 0.002(7) -0.009(7) -0.008(6) C19 0.035(7) 0.106(12) 0.097(12) -0.018(9) 0.037(7) -0.017(7) C20 0.108(12) 0.139(17) 0.127(15) 0.012(12) 0.034(11) -0.015(11) C21 0.23(3) 0.121(18) 0.20(3) -0.01(2) 0.09(2) 0.004(16) C22 0.13(2) 0.18(3) 0.15(2) 0.071(19) 0.105(17) 0.042(16) C23 0.059(10) 0.26(3) 0.086(15) -0.003(14) -0.012(9) 0.018(12) C24 0.100(10) 0.173(14) 0.049(9) -0.010(11) -0.012(8) -0.007(9) C25 0.083(10) 0.076(10) 0.062(8) 0.012(7) -0.013(7) -0.031(8) C26 0.069(10) 0.108(12) 0.134(12) 0.023(10) 0.000(8) -0.001(10) C27 0.097(12) 0.104(13) 0.258(18) 0.040(12) -0.019(13) -0.030(12) C28 0.082(12) 0.135(16) 0.140(13) 0.005(12) 0.011(10) -0.006(12) C29 0.057(10) 0.145(14) 0.092(10) 0.015(10) -0.017(7) -0.029(11) C30 0.061(8) 0.142(13) 0.079(9) 0.004(8) 0.003(8) -0.034(10) C31 0.113(11) 0.067(9) 0.058(9) -0.027(7) 0.007(8) 0.004(9) C32 0.107(11) 0.120(13) 0.098(11) -0.042(10) 0.038(9) -0.039(11) C33 0.151(14) 0.131(15) 0.144(14) -0.072(12) 0.092(13) -0.076(12) C34 0.103(13) 0.17(2) 0.160(18) -0.084(15) 0.064(14) -0.049(14) C35 0.057(9) 0.164(17) 0.122(13) -0.028(11) 0.024(9) -0.033(11) C36 0.084(9) 0.120(12) 0.107(10) -0.033(9) 0.012(9) -0.041(9) C37 0.074(17) 0.10(2) 0.16(3) -0.10(2) 0.060(18) -0.057(15) C38 0.17(3) 0.32(5) 0.12(3) -0.12(3) 0.06(3) -0.18(4) C39 0.29(6) 0.10(3) 0.28(5) 0.13(3) -0.16(4) -0.09(3) C40 0.52(6) 0.86(10) 0.45(9) 0.10(9) -0.23(8) -0.611 C41 0.11(3) 0.07(2) 0.67(9) -0.18(4) -0.02(4) -0.006(19) C42 0.17(3) 0.13(3) 0.20(3) -0.07(2) 0.11(2) -0.13(2) C43 0.051(9) 0.126(12) 0.070(9) 0.003(9) 0.031(7) 0.028(9) C44 0.163(15) 0.214(19) 0.32(3) -0.172(18) 0.082(16) -0.138(13) C45 0.187(18) 0.33(3) 0.36(3) -0.24(2) 0.188(18) -0.191(17) C46 0.131(14) 0.207(18) 0.203(17) -0.126(15) 0.067(12) -0.099(13) C47 0.074(10) 0.121(13) 0.140(14) -0.026(11) 0.025(9) -0.040(9) C48 0.065(10) 0.101(12) 0.153(14) -0.008(10) 0.045(9) -0.027(8) C49 0.045(8) 0.092(10) 0.086(9) -0.016(8) 0.007(7) 0.014(7) C50 0.087(10) 0.147(14) 0.101(10) -0.026(10) 0.019(8) -0.041(10) C51 0.182(18) 0.113(14) 0.142(14) 0.026(12) -0.049(12) -0.107(13) C52 0.23(3) 0.090(14) 0.16(2) -0.057(13) -0.090(19) 0.079(17) C53 0.086(13) 0.22(2) 0.143(18) -0.056(17) -0.034(12) 0.046(15) C54 0.122(13) 0.088(11) 0.111(12) -0.026(10) -0.031(10) -0.030(10) C55 0.104(11) 0.113(12) 0.101(12) 0.019(10) -0.015(9) -0.038(9) C56 0.35(2) 0.107(14) 0.115(15) -0.014(12) 0.094(15) -0.047(16) C57 0.72(6) 0.22(3) 0.13(3) -0.06(2) 0.10(3) -0.20(3) C58 0.74(8) 0.24(4) 0.11(2) -0.05(3) 0.03(3) -0.28(5) C59 0.36(3) 0.33(4) 0.14(2) 0.00(3) -0.03(2) -0.23(3) C60 0.23(2) 0.196(18) 0.114(15) -0.012(13) 0.001(13) -0.120(15) C61 0.098(14) 0.19(2) 0.062(12) -0.008(14) -0.021(11) 0.048(12) C62 0.091(14) 0.19(2) 0.112(18) -0.044(18) 0.019(12) 0.012(12) C63 0.094(13) 0.132(17) 0.080(13) 0.000(15) 0.016(12) 0.027(11) C64 0.097(13) 0.149(17) 0.056(12) 0.004(11) 0.004(10) 0.020(10) C65 0.092(12) 0.151(18) 0.083(14) -0.017(14) -0.023(10) 0.011(11) C66 0.094(12) 0.160(17) 0.071(12) -0.032(13) 0.010(10) 0.023(10) C67 0.094(13) 0.19(2) 0.067(12) -0.030(14) 0.017(10) 0.052(12) C68 0.080(12) 0.125(16) 0.15(2) -0.052(17) 0.007(14) -0.004(10) C69 0.116(16) 0.21(2) 0.080(14) -0.020(14) -0.014(11) -0.010(12) C70 0.129(17) 0.22(3) 0.115(18) -0.071(19) -0.020(15) 0.021(14) C71 0.158(19) 0.18(2) 0.063(13) -0.033(16) -0.003(14) 0.033(14) C72 0.085(12) 0.19(2) 0.100(15) -0.027(14) 0.026(11) 0.004(10) C73 0.103(14) 0.20(2) 0.086(13) 0.043(14) 0.014(11) -0.010(12) C74 0.134(14) 0.122(14) 0.24(2) -0.021(14) 0.035(12) -0.020(11) C75 0.223(17) 0.27(2) 0.115(13) -0.098(14) -0.018(12) -0.044(14) C76 0.137(13) 0.178(17) 0.148(15) -0.005(13) -0.035(12) -0.013(11) C77 0.147(14) 0.164(15) 0.148(16) -0.078(14) -0.031(12) 0.078(12) C78 0.147(15) 0.168(16) 0.130(14) -0.072(13) -0.043(12) 0.023(12) C79 0.128(15) 0.152(17) 0.099(13) -0.033(13) -0.012(12) -0.017(13) C80 0.127(15) 0.089(12) 0.170(19) -0.022(13) -0.001(13) 0.011(10) C81 0.141(15) 0.163(17) 0.120(14) -0.097(15) 0.021(13) -0.050(12) C82 0.091(13) 0.151(15) 0.21(2) -0.002(15) -0.024(12) 0.025(12) C83 0.135(16) 0.198(19) 0.156(18) -0.020(14) -0.065(12) 0.049(14) C84 0.128(15) 0.108(14) 0.114(15) -0.029(12) 0.013(12) 0.014(11) C85 0.112(12) 0.138(15) 0.103(12) -0.010(13) -0.025(10) 0.009(11) C86 0.165(16) 0.134(17) 0.095(13) -0.045(12) 0.041(11) -0.051(14) C87 0.128(14) 0.083(13) 0.123(15) -0.020(12) 0.025(12) 0.022(11) C88 0.094(12) 0.171(17) 0.151(15) -0.036(15) -0.060(11) 0.013(11) C89 0.174(17) 0.25(2) 0.128(15) -0.100(15) -0.086(13) 0.057(15) C90 0.148(13) 0.210(16) 0.203(16) -0.004(13) -0.098(12) 0.074(13) C91 0.216(17) 0.112(14) 0.25(2) 0.010(13) 0.095(15) 0.023(12) C92 0.153(15) 0.223(19) 0.22(2) -0.049(16) -0.067(14) 0.043(13) C37A 0.075(15) 0.083(18) 0.072(17) -0.037(15) 0.027(13) 0.001(14) C38A 0.41(5) 0.08(2) 0.13(3) -0.03(2) -0.07(3) -0.11(3) C39A 0.34(5) 0.15(4) 0.07(2) -0.07(3) -0.10(3) 0.00(4) C40A 0.23(4) 0.05(2) 0.21(5) -0.02(2) 0.01(3) -0.01(2) C41A 0.095(17) 0.074(18) 0.071(17) -0.009(15) -0.001(14) 0.025(14) C42A 0.054(13) 0.060(15) 0.070(15) 0.007(13) 0.007(12) 0.004(11) _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 Cd1 S7 2.462(3) . ? Cd1 S3 2.541(3) . ? Cd1 S2 2.562(3) . ? Cd1 S1 2.574(3) . ? Cd2 S8 2.462(3) . ? Cd2 S5 2.540(3) . ? Cd2 S1 2.551(3) . ? Cd2 S4 2.565(2) . ? Cd3 S9 2.459(3) . ? Cd3 S4 2.531(3) . ? Cd3 S6 2.567(3) . ? Cd3 S2 2.570(3) . ? Cd4 S10 2.457(3) . ? Cd4 S5 2.545(3) . ? Cd4 S6 2.555(3) . ? Cd4 S3 2.555(3) . ? S1 C1 1.756(12) . ? S2 C7 1.748(10) . ? S3 C13 1.779(11) . ? S4 C19 1.762(12) . ? S5 C25 1.742(11) . ? S6 C31 1.755(13) . ? S7 C37A 1.582(8) . ? S7 C37 1.609(10) . ? S8 C43 1.656(14) . ? S9 C49 1.643(12) . ? S10 C55 1.615(9) . ? N1 C65 1.342(17) . ? N1 C61 1.363(17) . ? N1 C74 1.454(15) . ? N2 C71 1.36(2) . ? N2 C75 1.473(17) . ? N2 C76 1.490(18) . ? N3 C81 1.309(13) . ? N3 C77 1.312(14) . ? N3 C90 1.495(12) . ? N4 C87 1.412(15) . ? N4 C91 1.426(14) . ? N4 C92 1.466(13) . ? C1 C6 1.348(12) . ? C1 C2 1.370(12) . ? C2 C3 1.392(12) . ? C3 C4 1.320(14) . ? C4 C5 1.346(14) . ? C5 C6 1.417(13) . ? C7 C12 1.330(11) . ? C7 C8 1.371(11) . ? C8 C9 1.381(13) . ? C9 C10 1.367(14) . ? C10 C11 1.344(13) . ? C11 C12 1.365(13) . ? C13 C18 1.353(11) . ? C13 C14 1.358(13) . ? C14 C15 1.386(14) . ? C15 C16 1.393(13) . ? C16 C17 1.332(13) . ? C17 C18 1.382(12) . ? C19 C24 1.333(13) . ? C19 C20 1.373(17) . ? C20 C21 1.38(2) . ? C21 C22 1.36(3) . ? C22 C23 1.35(2) . ? C23 C24 1.365(16) . ? C25 C26 1.297(13) . ? C25 C30 1.375(13) . ? C26 C27 1.427(14) . ? C27 C28 1.386(15) . ? C28 C29 1.327(14) . ? C29 C30 1.354(12) . ? C31 C32 1.349(14) . ? C31 C36 1.370(12) . ? C32 C33 1.444(14) . ? C33 C34 1.343(16) . ? C34 C35 1.335(16) . ? C35 C36 1.395(13) . ? C37 C42 1.380(15) . ? C37 C38 1.3900 . ? C38 C39 1.386(17) . ? C39 C40 1.36(2) . ? C40 C41 1.368(19) . ? C41 C42 1.431(17) . ? C43 C44 1.323(16) . ? C43 C48 1.377(15) . ? C44 C45 1.391(15) . ? C45 C46 1.372(16) . ? C46 C47 1.315(14) . ? C47 C48 1.406(13) . ? C49 C54 1.318(11) . ? C49 C50 1.433(14) . ? C50 C51 1.430(14) . ? C51 C52 1.387(17) . ? C52 C53 1.32(2) . ? C53 C54 1.43(2) . ? C55 C60 1.375(13) . ? C55 C56 1.3900 . ? C56 C57 1.405(16) . ? C57 C58 1.365(19) . ? C58 C59 1.396(17) . ? C59 C60 1.415(15) . ? C61 C62 1.328(19) . ? C62 C63 1.40(2) . ? C63 C64 1.385(19) . ? C63 C66 1.476(19) . ? C64 C65 1.376(16) . ? C66 C67 1.301(15) . ? C67 C68 1.45(2) . ? C68 C69 1.347(19) . ? C68 C73 1.41(2) . ? C69 C70 1.32(2) . ? C70 C71 1.45(2) . ? C71 C72 1.43(2) . ? C72 C73 1.325(19) . ? C77 C78 1.403(14) . ? C78 C79 1.416(16) . ? C79 C80 1.352(15) . ? C79 C82 1.457(17) . ? C80 C81 1.345(15) . ? C82 C83 1.225(16) . ? C83 C84 1.440(17) . ? C84 C89 1.336(15) . ? C84 C85 1.358(15) . ? C85 C86 1.395(15) . ? C86 C87 1.433(15) . ? C87 C88 1.353(15) . ? C88 C89 1.328(15) . ? C37A C38A 1.3900 . ? C37A C42A 1.3900 . ? C38A C39A 1.3900 . ? C38A C40A 1.535(16) 2_665 ? C38A C39A 1.928(17) 2_665 ? C39A C39A 1.093(14) 2_665 ? C39A C40A 1.329(18) 2_665 ? C39A C40A 1.3900 . ? C39A C38A 1.928(17) 2_665 ? C40A C39A 1.329(18) 2_665 ? C40A C41A 1.3900 . ? C40A C38A 1.535(16) 2_665 ? C41A C42A 1.3900 . ? 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 S7 Cd1 S3 107.35(12) . . ? S7 Cd1 S2 109.85(11) . . ? S3 Cd1 S2 117.01(8) . . ? S7 Cd1 S1 117.79(10) . . ? S3 Cd1 S1 104.71(8) . . ? S2 Cd1 S1 100.41(9) . . ? S8 Cd2 S5 113.92(9) . . ? S8 Cd2 S1 109.79(9) . . ? S5 Cd2 S1 112.19(9) . . ? S8 Cd2 S4 113.37(10) . . ? S5 Cd2 S4 97.85(8) . . ? S1 Cd2 S4 109.22(8) . . ? S9 Cd3 S4 118.52(10) . . ? S9 Cd3 S6 112.84(10) . . ? S4 Cd3 S6 97.01(9) . . ? S9 Cd3 S2 107.39(9) . . ? S4 Cd3 S2 104.92(9) . . ? S6 Cd3 S2 116.07(9) . . ? S10 Cd4 S5 113.46(10) . . ? S10 Cd4 S6 116.62(10) . . ? S5 Cd4 S6 102.78(9) . . ? S10 Cd4 S3 104.78(11) . . ? S5 Cd4 S3 106.83(9) . . ? S6 Cd4 S3 112.19(8) . . ? C1 S1 Cd2 106.0(4) . . ? C1 S1 Cd1 104.7(5) . . ? Cd2 S1 Cd1 113.06(9) . . ? C7 S2 Cd1 102.9(3) . . ? C7 S2 Cd3 108.6(4) . . ? Cd1 S2 Cd3 112.32(9) . . ? C13 S3 Cd1 107.0(4) . . ? C13 S3 Cd4 103.5(3) . . ? Cd1 S3 Cd4 113.88(11) . . ? C19 S4 Cd3 106.8(4) . . ? C19 S4 Cd2 105.0(3) . . ? Cd3 S4 Cd2 117.07(11) . . ? C25 S5 Cd2 101.5(4) . . ? C25 S5 Cd4 112.3(5) . . ? Cd2 S5 Cd4 113.31(9) . . ? C31 S6 Cd4 109.1(4) . . ? C31 S6 Cd3 104.9(4) . . ? Cd4 S6 Cd3 113.95(10) . . ? C37A S7 C37 98.1(5) . . ? C37A S7 Cd1 121.8(4) . . ? C37 S7 Cd1 112.4(3) . . ? C43 S8 Cd2 109.1(5) . . ? C49 S9 Cd3 110.3(4) . . ? C55 S10 Cd4 108.8(3) . . ? C65 N1 C61 118.8(17) . . ? C65 N1 C74 118(2) . . ? C61 N1 C74 123.1(19) . . ? C71 N2 C75 125(2) . . ? C71 N2 C76 117(2) . . ? C75 N2 C76 117.8(16) . . ? C81 N3 C77 118.8(14) . . ? C81 N3 C90 124.1(16) . . ? C77 N3 C90 117.1(15) . . ? C87 N4 C91 119.2(14) . . ? C87 N4 C92 118.4(13) . . ? C91 N4 C92 122.4(13) . . ? C6 C1 C2 116.8(12) . . ? C6 C1 S1 121.0(11) . . ? C2 C1 S1 122.2(11) . . ? C1 C2 C3 120.2(11) . . ? C4 C3 C2 122.7(14) . . ? C3 C4 C5 118.6(14) . . ? C4 C5 C6 119.6(13) . . ? C1 C6 C5 122.0(12) . . ? C12 C7 C8 116.1(12) . . ? C12 C7 S2 124.3(11) . . ? C8 C7 S2 119.6(11) . . ? C7 C8 C9 121.3(12) . . ? C10 C9 C8 119.0(13) . . ? C11 C10 C9 120.7(14) . . ? C10 C11 C12 117.6(14) . . ? C7 C12 C11 125.2(13) . . ? C18 C13 C14 117.8(11) . . ? C18 C13 S3 125.7(9) . . ? C14 C13 S3 116.5(10) . . ? C13 C14 C15 123.4(11) . . ? C14 C15 C16 116.1(12) . . ? C17 C16 C15 121.4(13) . . ? C16 C17 C18 120.0(12) . . ? C13 C18 C17 121.1(11) . . ? C24 C19 C20 118.2(14) . . ? C24 C19 S4 125.7(13) . . ? C20 C19 S4 116.2(14) . . ? C19 C20 C21 120(2) . . ? C22 C21 C20 120(3) . . ? C23 C22 C21 121(3) . . ? C22 C23 C24 118(2) . . ? C19 C24 C23 123.6(16) . . ? C26 C25 C30 116.1(12) . . ? C26 C25 S5 122.1(11) . . ? C30 C25 S5 121.7(11) . . ? C25 C26 C27 126.8(14) . . ? C28 C27 C26 112.3(14) . . ? C29 C28 C27 123.1(16) . . ? C28 C29 C30 119.9(15) . . ? C29 C30 C25 121.8(13) . . ? C32 C31 C36 116.2(13) . . ? C32 C31 S6 122.6(11) . . ? C36 C31 S6 121.3(10) . . ? C31 C32 C33 122.7(15) . . ? C34 C33 C32 117.7(17) . . ? C35 C34 C33 120.9(19) . . ? C34 C35 C36 120.5(16) . . ? C31 C36 C35 121.9(12) . . ? C42 C37 C38 123.6(12) . . ? C42 C37 S7 117.9(14) . . ? C38 C37 S7 118.4(4) . . ? C39 C38 C37 116.1(16) . . ? C40 C39 C38 126(2) . . ? C39 C40 C41 109(2) . . ? C40 C41 C42 130(2) . . ? C37 C42 C41 112(2) . . ? C44 C43 C48 109.0(14) . . ? C44 C43 S8 126.1(13) . . ? C48 C43 S8 124.6(11) . . ? C43 C44 C45 127.4(17) . . ? C46 C45 C44 120.9(16) . . ? C47 C46 C45 115.2(15) . . ? C46 C47 C48 121.0(15) . . ? C43 C48 C47 126.3(14) . . ? C54 C49 C50 112.2(11) . . ? C54 C49 S9 120.6(10) . . ? C50 C49 S9 127.2(10) . . ? C51 C50 C49 120.9(13) . . ? C52 C51 C50 119.0(17) . . ? C53 C52 C51 123(2) . . ? C52 C53 C54 114(2) . . ? C49 C54 C53 130.6(12) . . ? C60 C55 C56 116.8(9) . . ? C60 C55 S10 118.7(11) . . ? C56 C55 S10 123.9(4) . . ? C55 C56 C57 121.8(14) . . ? C58 C57 C56 119(3) . . ? C57 C58 C59 123(4) . . ? C58 C59 C60 116(3) . . ? C55 C60 C59 124.0(18) . . ? C62 C61 N1 123(2) . . ? C61 C62 C63 119(2) . . ? C64 C63 C62 118(2) . . ? C64 C63 C66 121(2) . . ? C62 C63 C66 121(2) . . ? C65 C64 C63 120.4(18) . . ? N1 C65 C64 120.5(18) . . ? C67 C66 C63 131(2) . . ? C66 C67 C68 132(2) . . ? C69 C68 C73 118.7(19) . . ? C69 C68 C67 120(2) . . ? C73 C68 C67 121(2) . . ? C70 C69 C68 124(2) . . ? C69 C70 C71 119(2) . . ? N2 C71 C72 125(3) . . ? N2 C71 C70 118(2) . . ? C72 C71 C70 116(2) . . ? C73 C72 C71 121(2) . . ? C72 C73 C68 120(2) . . ? N3 C77 C78 122.3(14) . . ? C77 C78 C79 119.4(14) . . ? C80 C79 C78 113.1(16) . . ? C80 C79 C82 119.1(19) . . ? C78 C79 C82 127.8(17) . . ? C81 C80 C79 125.3(17) . . ? N3 C81 C80 121.1(15) . . ? C83 C82 C79 125(2) . . ? C82 C83 C84 128(2) . . ? C89 C84 C85 116.8(15) . . ? C89 C84 C83 124.8(19) . . ? C85 C84 C83 118.3(18) . . ? C84 C85 C86 121.8(15) . . ? C85 C86 C87 119.2(15) . . ? C88 C87 N4 121(2) . . ? C88 C87 C86 115.2(14) . . ? N4 C87 C86 123.4(19) . . ? C89 C88 C87 123.1(15) . . ? C88 C89 C84 123.8(16) . . ? C38A C37A C42A 120.0 . . ? C38A C37A S7 121.8(4) . . ? C42A C37A S7 117.9(4) . . ? C39A C38A C37A 120.0 . . ? C39A C38A C40A 53.8(7) . 2_665 ? C37A C38A C40A 136.5(6) . 2_665 ? C39A C38A C39A 33.8(4) . 2_665 ? C37A C38A C39A 102.5(6) . 2_665 ? C40A C38A C39A 45.6(4) 2_665 2_665 ? C39A C39A C40A 69.3(8) 2_665 2_665 ? C39A C39A C40A 63.4(10) 2_665 . ? C40A C39A C40A 132.7(7) 2_665 . ? C39A C39A C38A 101.2(9) 2_665 . ? C40A C39A C38A 68.7(7) 2_665 . ? C40A C39A C38A 120.0 . . ? C39A C39A C38A 45.0(7) 2_665 2_665 ? C40A C39A C38A 93.5(8) 2_665 2_665 ? C40A C39A C38A 52.1(6) . 2_665 ? C38A C39A C38A 146.2(4) . 2_665 ? C39A C40A C41A 108.3(7) 2_665 . ? C39A C40A C39A 47.3(7) 2_665 . ? C41A C40A C39A 120.0 . . ? C39A C40A C38A 57.5(6) 2_665 2_665 ? C41A C40A C38A 136.5(6) . 2_665 ? C39A C40A C38A 82.3(7) . 2_665 ? C40A C41A C42A 120.0 . . ? C41A C42A C37A 120.0 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.600 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.072