data_COV-5CdS-TMDPy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common COV-5CdS-TMDPy _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C272 H234 Cd32 N4 S55' _chemical_formula_weight 8918.73 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' 'Cd' 'Cd' -0.8075 1.2024 '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 22.0477(2) _cell_length_b 61.0454(7) _cell_length_c 22.2861(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.0110(10) _cell_angle_gamma 90.00 _cell_volume 29921.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 533 _cell_measurement_theta_min 4.3 _cell_measurement_theta_max 16.2 _exptl_crystal_description 'fragment of prism' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.980 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 17240 _exptl_absorpt_coefficient_mu 2.652 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.4748 _exptl_absorpt_correction_T_max 0.6059 _exptl_absorpt_process_details 'SADABS (Sheldrick,1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(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 'Bruker APEX II diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 'Not measured' _diffrn_reflns_number 280396 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_sigmaI/netI 0.0707 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -92 _diffrn_reflns_limit_k_max 92 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 0.97 _diffrn_reflns_theta_max 33.31 _reflns_number_total 99881 _reflns_number_gt 61817 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0606P)^2^+114.1845P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 99881 _refine_ls_number_parameters 2648 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1029 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.1555 _refine_ls_wR_factor_gt 0.1343 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.150 _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 C11 C -0.2230(3) 0.10026(12) 0.1241(3) 0.0499(19) Uani 1 1 d G . . C12 C -0.2341(4) 0.12149(11) 0.1037(4) 0.137(7) Uani 1 1 d G . . C13 C -0.2668(5) 0.12499(13) 0.0489(5) 0.170(8) Uiso 1 1 d G . . C14 C -0.2883(4) 0.10726(19) 0.0146(3) 0.116(6) Uani 1 1 d G . . C15 C -0.2772(4) 0.08603(15) 0.0350(4) 0.105(5) Uani 1 1 d G . . C16 C -0.2445(4) 0.08253(10) 0.0898(4) 0.39(3) Uani 1 1 d G . . C21 C 0.42390(17) 0.03727(6) 0.3891(2) 0.0315(12) Uani 1 1 d G . . C22 C 0.41068(18) 0.01878(7) 0.4221(2) 0.0441(17) Uani 1 1 d G . . C23 C 0.4518(2) 0.00152(6) 0.4274(2) 0.055(2) Uani 1 1 d G . . C24 C 0.5062(2) 0.00275(8) 0.3996(2) 0.057(2) Uani 1 1 d G . . C25 C 0.51945(18) 0.02124(9) 0.3665(2) 0.062(3) Uani 1 1 d G . . C26 C 0.4783(2) 0.03850(7) 0.3612(2) 0.0451(17) Uani 1 1 d G . . C31 C 0.4936(2) 0.13092(7) -0.0228(2) 0.0391(14) Uani 1 1 d G . . C32 C 0.55258(17) 0.13618(9) -0.0358(3) 0.063(2) Uani 1 1 d G . . C33 C 0.5628(2) 0.15333(10) -0.0748(3) 0.078(3) Uani 1 1 d G . . C34 C 0.5140(3) 0.16521(9) -0.1009(3) 0.079(3) Uani 1 1 d G . . C35 C 0.4551(2) 0.15994(8) -0.0879(2) 0.054(2) Uani 1 1 d G . . C36 C 0.44482(16) 0.14280(8) -0.0488(2) 0.0398(15) Uani 1 1 d G . . C41 C 0.4838(4) 0.17193(15) 0.1100(5) 0.070(3) Uiso 1 1 d G . . C42 C 0.5115(5) 0.18151(18) 0.0624(4) 0.100(4) Uiso 1 1 d G . . C43 C 0.5719(5) 0.1880(2) 0.0698(6) 0.137(6) Uiso 1 1 d G . . C44 C 0.6047(4) 0.1850(3) 0.1248(8) 0.215(11) Uiso 1 1 d G . . C45 C 0.5769(7) 0.1754(4) 0.1724(6) 0.50(4) Uiso 1 1 d G . . C46 C 0.5165(7) 0.1689(3) 0.1650(4) 0.33(2) Uiso 1 1 d G . . C51 C 0.2754(3) 0.16231(9) -0.0586(3) 0.063(3) Uani 1 1 d G . . C52 C 0.2567(3) 0.15289(11) -0.1136(3) 0.090(4) Uani 1 1 d G . . C53 C 0.2600(4) 0.16483(18) -0.1664(3) 0.129(7) Uani 1 1 d G . . C54 C 0.2819(4) 0.18618(17) -0.1642(4) 0.156(10) Uani 1 1 d G . . C55 C 0.3006(4) 0.19560(10) -0.1092(5) 0.155(10) Uani 1 1 d G . . C56 C 0.2973(4) 0.18366(10) -0.0564(4) 0.107(5) Uani 1 1 d G . . C61 C 0.1620(3) 0.20794(9) -0.01306(19) 0.0436(17) Uani 1 1 d G . . C62 C 0.1201(4) 0.19367(9) -0.0415(3) 0.116(6) Uani 1 1 d G . . C63 C 0.0993(4) 0.19727(11) -0.1010(3) 0.109(5) Uani 1 1 d G . . C64 C 0.1204(4) 0.21514(12) -0.1321(2) 0.079(3) Uani 1 1 d G . . C65 C 0.1623(3) 0.22941(11) -0.1036(3) 0.083(4) Uani 1 1 d G . . C66 C 0.1831(3) 0.22581(10) -0.0441(3) 0.074(3) Uani 1 1 d G . . C71 C -0.0214(3) 0.21165(13) 0.0860(3) 0.070(3) Uani 1 1 d G . . C72 C 0.0063(3) 0.21765(16) 0.0343(4) 0.178(11) Uani 1 1 d G . . C73 C -0.0272(5) 0.22827(18) -0.0122(3) 0.185(11) Uani 1 1 d G . . C74 C -0.0883(5) 0.23289(15) -0.0070(4) 0.109(5) Uani 1 1 d G . . C75 C -0.1160(3) 0.22688(15) 0.0447(5) 0.107(5) Uani 1 1 d G . . C76 C -0.0825(3) 0.21626(15) 0.0912(4) 0.128(6) Uani 1 1 d G . . C81 C 0.16411(19) 0.26464(8) 0.0831(2) 0.0390(15) Uani 1 1 d G . . C82 C 0.14252(19) 0.27537(10) 0.0309(3) 0.057(2) Uani 1 1 d G . . C83 C 0.1830(3) 0.28274(12) -0.0097(2) 0.083(4) Uani 1 1 d G . . C84 C 0.2451(3) 0.27939(12) 0.0018(3) 0.086(4) Uani 1 1 d G . . C85 C 0.26667(17) 0.26866(12) 0.0540(3) 0.072(3) Uani 1 1 d G . . C86 C 0.2262(2) 0.26128(10) 0.0947(2) 0.0505(18) Uani 1 1 d G . . C91 C 0.2354(2) 0.01780(6) 0.0579(2) 0.0420(16) Uani 1 1 d G . . C92 C 0.2575(3) 0.01115(10) 0.0039(2) 0.069(3) Uani 1 1 d G . . C93 C 0.2520(3) -0.01059(11) -0.0141(3) 0.080(3) Uani 1 1 d G . . C94 C 0.2243(3) -0.02570(7) 0.0218(4) 0.095(5) Uani 1 1 d G . . C95 C 0.2022(3) -0.01905(7) 0.0757(4) 0.103(5) Uani 1 1 d G . . C96 C 0.2077(3) 0.00269(8) 0.0938(3) 0.066(3) Uani 1 1 d G . . C101 C 0.37431(18) 0.01666(4) 0.20145(17) 0.0270(11) Uani 1 1 d G . . C102 C 0.3644(2) 0.00568(6) 0.14701(14) 0.0354(13) Uani 1 1 d G . . C103 C 0.3491(2) -0.01641(6) 0.14638(16) 0.0444(17) Uani 1 1 d G . . C104 C 0.3438(2) -0.02753(4) 0.2002(2) 0.0421(16) Uani 1 1 d G . . C105 C 0.3537(2) -0.01655(6) 0.25463(16) 0.0385(15) Uani 1 1 d G . . C106 C 0.36897(19) 0.00555(6) 0.25526(14) 0.0332(13) Uani 1 1 d G . . C111 C 0.1603(2) 0.22385(7) 0.47421(17) 0.0365(14) Uani 1 1 d G . . C112 C 0.20910(19) 0.22596(9) 0.5167(2) 0.053(2) Uani 1 1 d G . . C113 C 0.2046(3) 0.23964(10) 0.5661(2) 0.070(3) Uani 1 1 d G . . C114 C 0.1512(3) 0.25123(9) 0.5729(2) 0.070(3) Uani 1 1 d G . . C115 C 0.1024(2) 0.24912(9) 0.5304(3) 0.062(2) Uani 1 1 d G . . C116 C 0.10689(19) 0.23543(8) 0.4810(2) 0.0462(17) Uani 1 1 d G . . C121 C 0.2607(3) 0.27638(8) 0.3404(2) 0.0458(18) Uani 1 1 d G . . C122 C 0.2909(3) 0.29627(9) 0.3482(3) 0.071(3) Uani 1 1 d G . . C123 C 0.2892(4) 0.30756(8) 0.4022(3) 0.087(4) Uani 1 1 d G . . C124 C 0.2573(4) 0.29895(10) 0.4484(2) 0.090(4) Uani 1 1 d G . . C125 C 0.2271(3) 0.27906(10) 0.4406(2) 0.069(3) Uani 1 1 d G . . C126 C 0.2288(3) 0.26777(7) 0.3866(2) 0.055(2) Uani 1 1 d G . . C131 C 0.0101(2) 0.26253(8) 0.2875(3) 0.054(2) Uani 1 1 d G . . C132 C -0.0137(3) 0.25247(10) 0.2350(3) 0.066(3) Uani 1 1 d G . . C133 C -0.0700(3) 0.25891(14) 0.2089(3) 0.112(6) Uani 1 1 d G . . C134 C -0.1025(2) 0.27542(13) 0.2353(4) 0.106(5) Uani 1 1 d G . . C135 C -0.0787(3) 0.28549(10) 0.2877(4) 0.102(5) Uani 1 1 d G . . C136 C -0.0224(3) 0.27904(9) 0.3138(3) 0.099(5) Uani 1 1 d G . . C141 C 0.34045(19) 0.12730(6) 0.67798(17) 0.0310(12) Uani 1 1 d G . . C142 C 0.3609(2) 0.14495(7) 0.64559(14) 0.0436(16) Uani 1 1 d G . . C143 C 0.3996(2) 0.16034(6) 0.6738(2) 0.0473(18) Uani 1 1 d G . . C144 C 0.4179(2) 0.15807(7) 0.7345(2) 0.0478(18) Uani 1 1 d G . . C145 C 0.3974(3) 0.14041(8) 0.76689(15) 0.0528(19) Uani 1 1 d G . . C146 C 0.3587(2) 0.12503(7) 0.73864(17) 0.0448(16) Uani 1 1 d G . . C151 C 0.51041(16) 0.08765(6) 0.55476(19) 0.0329(13) Uani 1 1 d G . . C152 C 0.49854(16) 0.06994(7) 0.51653(19) 0.0360(14) Uani 1 1 d G . . C153 C 0.5443(2) 0.05499(7) 0.5067(2) 0.0489(18) Uani 1 1 d G . . C154 C 0.60200(19) 0.05774(8) 0.5350(2) 0.057(2) Uani 1 1 d G . . C155 C 0.61387(15) 0.07546(9) 0.5733(2) 0.056(2) Uani 1 1 d G . . C156 C 0.56807(19) 0.09041(7) 0.5831(2) 0.0461(17) Uani 1 1 d G . . C161 C 0.53706(19) 0.10943(11) 0.2179(3) 0.0373(14) Uani 1 1 d G . . C162 C 0.5699(3) 0.1214(2) 0.1780(5) 0.32(2) Uani 1 1 d G . . C163 C 0.6308(3) 0.1262(3) 0.1926(7) 0.34(3) Uani 1 1 d G . . C164 C 0.6588(2) 0.1190(2) 0.2469(6) 0.133(7) Uani 1 1 d G . . C165 C 0.6260(3) 0.1071(2) 0.2867(4) 0.27(2) Uani 1 1 d G . . C166 C 0.5651(3) 0.1023(2) 0.2722(3) 0.266(19) Uani 1 1 d G . . C171 C -0.0579(2) 0.08851(8) 0.4778(3) 0.0419(15) Uani 1 1 d G . . C172 C -0.0683(3) 0.11087(7) 0.4832(3) 0.061(2) Uani 1 1 d G . . C173 C -0.1179(3) 0.11828(7) 0.5127(4) 0.077(3) Uani 1 1 d G . . C174 C -0.1572(3) 0.10334(10) 0.5367(4) 0.091(4) Uani 1 1 d G . . C175 C -0.1468(3) 0.08099(9) 0.5312(3) 0.078(3) Uani 1 1 d G . . C176 C -0.0972(3) 0.07358(6) 0.5017(3) 0.057(2) Uani 1 1 d G . . C181 C -0.1901(2) 0.06695(8) 0.3598(3) 0.0484(19) Uani 1 1 d G . . C182 C -0.1859(2) 0.08950(8) 0.3678(3) 0.062(2) Uani 1 1 d G . . C183 C -0.2320(3) 0.10076(8) 0.3940(4) 0.094(4) Uani 1 1 d G . . C184 C -0.2823(3) 0.08948(12) 0.4122(4) 0.108(5) Uani 1 1 d G . . C185 C -0.2865(2) 0.06693(12) 0.4042(3) 0.086(4) Uani 1 1 d G . . C186 C -0.2404(2) 0.05567(8) 0.3780(3) 0.058(2) Uani 1 1 d G . . C191 C 0.0929(2) 0.09818(8) 0.5815(2) 0.0375(14) Uani 1 1 d G . . C192 C 0.0760(2) 0.11892(7) 0.5999(2) 0.0511(19) Uani 1 1 d G . . C193 C 0.0283(3) 0.12128(9) 0.6370(3) 0.072(3) Uani 1 1 d G . . C194 C -0.0024(2) 0.10289(13) 0.6558(3) 0.081(3) Uani 1 1 d G . . C195 C 0.0146(3) 0.08215(10) 0.6374(3) 0.076(3) Uani 1 1 d G . . C196 C 0.0623(3) 0.07980(7) 0.6003(3) 0.059(2) Uani 1 1 d G . . C201 C 0.1716(2) 0.16842(9) 0.59761(19) 0.0410(15) Uani 1 1 d G . . C202 C 0.1844(3) 0.16168(12) 0.6567(2) 0.076(3) Uani 1 1 d G . . C203 C 0.1462(3) 0.16772(15) 0.70092(18) 0.104(5) Uani 1 1 d G . . C204 C 0.0952(3) 0.18050(14) 0.6860(2) 0.085(4) Uani 1 1 d G . . C205 C 0.0824(2) 0.18724(11) 0.6269(3) 0.065(2) Uani 1 1 d G . . C206 C 0.1206(2) 0.18120(9) 0.58271(18) 0.0474(17) Uani 1 1 d G . . C211 C -0.1294(2) 0.16512(10) 0.1449(3) 0.052(2) Uani 1 1 d G . . C212 C -0.1203(2) 0.17606(9) 0.1995(2) 0.0453(16) Uani 1 1 d G . . C213 C -0.1608(3) 0.19223(10) 0.2148(2) 0.066(3) Uani 1 1 d G . . C214 C -0.2105(3) 0.19745(13) 0.1756(3) 0.092(4) Uani 1 1 d G . . C215 C -0.2196(3) 0.18651(17) 0.1210(3) 0.158(9) Uani 1 1 d G . . C216 C -0.1791(3) 0.17034(16) 0.1057(3) 0.135(7) Uani 1 1 d G . . C221 C -0.13267(18) 0.14797(8) 0.3435(2) 0.0436(17) Uani 1 1 d G . . C222 C -0.1230(2) 0.15966(10) 0.3968(2) 0.063(2) Uani 1 1 d G . . C223 C -0.1695(3) 0.17224(10) 0.4180(3) 0.071(3) Uani 1 1 d G . . C224 C -0.2257(2) 0.17315(10) 0.3857(3) 0.079(3) Uani 1 1 d G . . C225 C -0.23545(18) 0.16146(10) 0.3324(3) 0.076(3) Uani 1 1 d G . . C226 C -0.1889(2) 0.14887(9) 0.3113(2) 0.057(2) Uani 1 1 d G . . C231 C 0.21275(19) 0.01485(5) 0.4483(2) 0.0313(13) Uani 1 1 d G . . C232 C 0.1910(2) 0.00217(7) 0.49391(18) 0.0420(16) Uani 1 1 d G . . C233 C 0.2058(2) -0.01993(7) 0.4982(2) 0.052(2) Uani 1 1 d G . . C234 C 0.2423(2) -0.02936(5) 0.4569(3) 0.054(2) Uani 1 1 d G . . C235 C 0.2640(2) -0.01668(7) 0.4112(2) 0.056(2) Uani 1 1 d G . . C236 C 0.2492(2) 0.00542(6) 0.40690(19) 0.0439(16) Uani 1 1 d G . . C241 C 0.40714(18) 0.17480(6) 0.5110(2) 0.0350(14) Uani 1 1 d G . . C242 C 0.46972(19) 0.17190(6) 0.5190(2) 0.051(2) Uani 1 1 d G . . C243 C 0.50577(16) 0.18795(8) 0.5478(3) 0.063(3) Uani 1 1 d G . . C244 C 0.4792(2) 0.20689(7) 0.5686(3) 0.063(3) Uani 1 1 d G . . C245 C 0.4167(2) 0.20979(6) 0.5606(2) 0.061(2) Uani 1 1 d G . . C246 C 0.38062(17) 0.19374(7) 0.5318(2) 0.0429(16) Uani 1 1 d G . . C251 C 0.40155(17) 0.22213(8) 0.3703(3) 0.0431(17) Uani 1 1 d G . . C252 C 0.4508(2) 0.21075(9) 0.3973(3) 0.062(2) Uani 1 1 d G . . C253 C 0.50929(19) 0.21899(11) 0.3948(4) 0.074(3) Uani 1 1 d G . . C254 C 0.5186(2) 0.23861(11) 0.3651(4) 0.092(4) Uani 1 1 d G . . C255 C 0.4694(3) 0.24999(11) 0.3381(5) 0.172(10) Uani 1 1 d G . . C256 C 0.4109(2) 0.24175(10) 0.3406(4) 0.123(6) Uani 1 1 d G . . C261 C 0.3875(3) 0.22890(10) 0.1739(3) 0.0503(19) Uani 1 1 d G . . C262 C 0.4423(4) 0.21875(10) 0.1638(6) 0.267(18) Uani 1 1 d G . . C263 C 0.4927(3) 0.23131(15) 0.1518(7) 0.29(2) Uani 1 1 d G . . C264 C 0.4882(3) 0.25402(14) 0.1501(5) 0.092(4) Uani 1 1 d G . . C265 C 0.4335(4) 0.26417(9) 0.1603(5) 0.109(5) Uani 1 1 d G . . C266 C 0.3831(3) 0.25161(10) 0.1722(4) 0.097(4) Uani 1 1 d G . . C271 C 0.1296(2) 0.10259(8) -0.08794(17) 0.0370(14) Uani 1 1 d G . . C272 C 0.1209(3) 0.08913(7) -0.1381(2) 0.058(2) Uani 1 1 d G . . C273 C 0.0993(3) 0.09792(10) -0.19305(19) 0.070(3) Uani 1 1 d G . . C274 C 0.0864(3) 0.12016(11) -0.19781(19) 0.078(3) Uani 1 1 d G . . C275 C 0.0951(4) 0.13362(8) -0.1476(3) 0.087(4) Uani 1 1 d G . . C276 C 0.1167(3) 0.12484(7) -0.0927(2) 0.066(3) Uani 1 1 d G . . C281 C -0.0982(3) 0.01446(8) 0.1611(4) 0.080(4) Uani 1 1 d G . . C282 C -0.0764(3) 0.00959(9) 0.2196(4) 0.077(3) Uani 1 1 d G . . C283 C -0.0678(3) -0.01209(11) 0.2372(4) 0.099(5) Uani 1 1 d G . . C284 C -0.0810(4) -0.02891(7) 0.1964(5) 0.150(9) Uani 1 1 d G . . C285 C -0.1029(5) -0.02405(11) 0.1379(5) 0.176(10) Uani 1 1 d G . . C286 C -0.1115(4) -0.00236(13) 0.1202(4) 0.141(8) Uani 1 1 d G . . C291 C 0.53043(18) 0.12691(7) 0.4075(3) 0.0374(14) Uani 1 1 d G . . C292 C 0.5742(2) 0.11953(8) 0.4508(3) 0.054(2) Uani 1 1 d G . . C293 C 0.6224(2) 0.13305(10) 0.4699(3) 0.070(3) Uani 1 1 d G . . C294 C 0.6270(2) 0.15394(9) 0.4459(4) 0.076(3) Uani 1 1 d G . . C295 C 0.5832(3) 0.16132(8) 0.4026(4) 0.139(8) Uani 1 1 d G . . C296 C 0.5349(3) 0.14780(9) 0.3834(4) 0.114(6) Uani 1 1 d G . . C301 C 0.29584(18) 0.03489(6) 0.59711(19) 0.0361(14) Uani 1 1 d G . . C302 C 0.31185(19) 0.01502(7) 0.6243(2) 0.0490(19) Uani 1 1 d G . . C303 C 0.2706(3) 0.00404(6) 0.6579(2) 0.058(2) Uani 1 1 d G . . C304 C 0.2134(2) 0.01291(8) 0.6643(2) 0.060(2) Uani 1 1 d G . . C305 C 0.19735(18) 0.03277(8) 0.6371(2) 0.0504(19) Uani 1 1 d G . . C306 C 0.2386(2) 0.04376(6) 0.6035(2) 0.0399(15) Uani 1 1 d G . . C311 C 0.0366(2) 0.01470(6) 0.3622(2) 0.0399(15) Uani 1 1 d G . . C312 C 0.07986(18) -0.00191(8) 0.3649(2) 0.0457(17) Uani 1 1 d G . . C313 C 0.0704(2) -0.02078(7) 0.3979(3) 0.057(2) Uani 1 1 d G . . C314 C 0.0177(3) -0.02306(8) 0.4281(3) 0.070(3) Uani 1 1 d G . . C315 C -0.0256(2) -0.00645(10) 0.4253(3) 0.087(4) Uani 1 1 d G . . C316 C -0.0161(2) 0.01242(8) 0.3924(3) 0.074(3) Uani 1 1 d G . . C321 C 0.0675(9) 0.0217(4) 0.0842(8) 0.197(10) Uiso 1 1 d G . . C322 C 0.0441(15) 0.0013(4) 0.0673(16) 0.49(4) Uiso 1 1 d G . . C323 C 0.0236(19) -0.0026(5) 0.0078(19) 2.0(3) Uiso 1 1 d G . . C324 C 0.0266(19) 0.0139(6) -0.0348(12) 0.40(3) Uiso 1 1 d G . . C325 C 0.0500(15) 0.0343(5) -0.0179(8) 2.0(3) Uiso 1 1 d G . . C326 C 0.0705(8) 0.0382(3) 0.0416(9) 0.145(7) Uiso 1 1 d G . . C331 C 0.2841(2) 0.07784(9) -0.1306(2) 0.054(2) Uani 1 1 d G . . C332 C 0.2787(3) 0.05717(10) -0.1054(2) 0.073(3) Uani 1 1 d G . . C333 C 0.2501(3) 0.04041(9) -0.1387(3) 0.101(5) Uani 1 1 d G . . C334 C 0.2269(3) 0.04431(13) -0.1974(3) 0.097(5) Uani 1 1 d G . . C335 C 0.2324(3) 0.06498(15) -0.22264(19) 0.098(5) Uani 1 1 d G . . C336 C 0.2609(3) 0.08174(12) -0.1893(2) 0.084(4) Uani 1 1 d G . . C341 C 0.48204(15) 0.04373(7) 0.0355(2) 0.0361(14) Uani 1 1 d G . . C342 C 0.5117(2) 0.05693(7) 0.0791(2) 0.0454(17) Uani 1 1 d G . . C343 C 0.5744(2) 0.05563(9) 0.0898(2) 0.065(3) Uani 1 1 d G . . C344 C 0.60758(15) 0.04114(11) 0.0568(3) 0.082(4) Uani 1 1 d G . . C345 C 0.5780(2) 0.02794(9) 0.0132(3) 0.076(4) Uani 1 1 d G . . C346 C 0.5152(2) 0.02924(7) 0.0025(2) 0.050(2) Uani 1 1 d G . . C351 C -0.0407(3) 0.08421(16) 0.0060(3) 0.064(3) Uani 1 1 d G . . C352 C -0.1008(4) 0.0772(3) 0.0026(3) 0.37(3) Uani 1 1 d G . . C353 C -0.1294(5) 0.0713(3) -0.0525(5) 0.41(3) Uani 1 1 d G . . C354 C -0.0979(5) 0.0723(3) -0.1043(4) 0.147(8) Uani 1 1 d G . . C355 C -0.0378(5) 0.0793(3) -0.1010(3) 0.239(17) Uani 1 1 d G . . C356 C -0.0091(3) 0.0853(3) -0.0458(4) 0.226(16) Uani 1 1 d G . . C361 C -0.0350(2) 0.20782(8) 0.3834(2) 0.0440(17) Uani 1 1 d G . . C362 C -0.0192(2) 0.20049(8) 0.4414(2) 0.053(2) Uani 1 1 d G . . C363 C -0.0433(3) 0.21066(11) 0.4902(2) 0.072(3) Uani 1 1 d G . . C364 C -0.0832(3) 0.22817(10) 0.4810(3) 0.089(4) Uani 1 1 d G . . C365 C -0.0990(3) 0.23549(9) 0.4229(3) 0.099(5) Uani 1 1 d G . . C366 C -0.0749(3) 0.22532(9) 0.3741(3) 0.066(3) Uani 1 1 d G . . N1A N -0.25494(13) 0.04432(6) 0.2119(2) 0.0397(13) Uani 1 1 d G . . C2A C -0.26102(14) 0.02271(6) 0.1928(2) 0.0398(15) Uani 1 1 d G . . C3A C -0.31716(17) 0.01234(5) 0.1926(2) 0.0395(15) Uani 1 1 d G . . C4A C -0.36722(13) 0.02358(6) 0.2115(2) 0.0310(12) Uani 1 1 d G . . C5A C -0.36114(14) 0.04519(6) 0.2306(2) 0.0375(14) Uani 1 1 d G . . C6A C -0.30500(17) 0.05556(5) 0.2308(2) 0.0413(15) Uani 1 1 d G . . N1B N 0.47889(16) 0.08199(6) -0.10764(15) 0.0351(11) Uani 1 1 d G . . C2B C 0.45708(14) 0.08964(7) -0.16380(17) 0.0402(15) Uani 1 1 d G . . C3B C 0.4965(2) 0.09219(7) -0.20931(14) 0.0392(15) Uani 1 1 d G . . C4B C 0.55776(19) 0.08708(7) -0.19865(17) 0.0408(16) Uani 1 1 d G . . C5B C 0.57957(14) 0.07943(7) -0.1425(2) 0.0436(16) Uani 1 1 d G . . C6B C 0.54014(18) 0.07688(7) -0.09698(15) 0.0412(15) Uani 1 1 d G . . C4A' C -0.4285(3) 0.01193(11) 0.2145(3) 0.0385(14) Uani 1 1 d . . . C5A' C -0.4467(3) -0.00232(10) 0.1595(3) 0.0367(14) Uani 1 1 d . . . C4B' C 0.6003(4) 0.09047(11) -0.2500(4) 0.0489(19) Uani 1 1 d . . . N1C N 0.41400(16) 0.06349(5) 0.68479(14) 0.0306(11) Uani 1 1 d G . . C2C C 0.47035(15) 0.05374(6) 0.67952(14) 0.0320(13) Uani 1 1 d G . . C3C C 0.49437(13) 0.03975(6) 0.72432(17) 0.0315(12) Uani 1 1 d G . . C4C C 0.46202(16) 0.03552(6) 0.77440(15) 0.0297(12) Uani 1 1 d G . . C5C C 0.40567(16) 0.04527(7) 0.77967(15) 0.0353(13) Uani 1 1 d G . . C6C C 0.38166(13) 0.05925(6) 0.73487(17) 0.0346(13) Uani 1 1 d G . . N1D N 0.1259(2) 0.30178(5) 0.2343(2) 0.0396(13) Uani 1 1 d G . . C2D C 0.1434(3) 0.31508(7) 0.2831(2) 0.065(3) Uani 1 1 d G . . C3D C 0.1254(3) 0.33689(7) 0.2834(2) 0.068(3) Uani 1 1 d G . . C4D C 0.0899(3) 0.34541(5) 0.2349(3) 0.0455(17) Uani 1 1 d G . . C5D C 0.0724(3) 0.33211(7) 0.1861(2) 0.075(3) Uani 1 1 d G . . C6D C 0.0905(3) 0.31029(7) 0.1858(2) 0.074(3) Uani 1 1 d G . . C4C' C 0.4907(3) 0.02059(10) 0.8246(3) 0.0366(14) Uani 1 1 d . . . C4D' C 0.0681(4) 0.36942(11) 0.2365(4) 0.054(2) Uani 1 1 d . . . C5D' C 0.1215(4) 0.38546(11) 0.2473(4) 0.053(2) Uani 1 1 d . . . C1S0 C 0.6735(5) 0.22364(14) 0.2864(4) 0.103(4) Uani 1 1 d G . . C2S0 C 0.7351(5) 0.22694(16) 0.3014(4) 0.105(5) Uani 1 1 d G . . C3S0 C 0.7640(4) 0.24543(19) 0.2807(4) 0.110(5) Uani 1 1 d G . . C4S0 C 0.7312(5) 0.26062(15) 0.2451(4) 0.191(12) Uani 1 1 d G . . C5S0 C 0.6697(5) 0.25732(17) 0.2301(4) 0.137(7) Uani 1 1 d G . . C6S0 C 0.6408(4) 0.23883(19) 0.2507(4) 0.116(5) Uani 1 1 d G . . C1S1 C 0.1790(3) 0.94906(11) 0.2769(4) 0.077(3) Uani 1 1 d G . . C2S1 C 0.1214(3) 0.93978(10) 0.2704(4) 0.088(4) Uani 1 1 d G . . C3S1 C 0.0726(3) 0.95197(14) 0.2455(4) 0.109(5) Uani 1 1 d G . . C4S1 C 0.0815(3) 0.97342(13) 0.2272(4) 0.091(4) Uani 1 1 d G . . C5S1 C 0.1392(3) 0.98270(10) 0.2338(4) 0.085(3) Uani 1 1 d G . . C6S1 C 0.1879(3) 0.97052(12) 0.2586(4) 0.083(3) Uani 1 1 d G . . C1S2 C 0.2243(6) 0.89257(17) 0.2464(3) 0.120(5) Uani 1 1 d G . . C2S2 C 0.2320(5) 0.90562(17) 0.1964(5) 0.140(7) Uani 1 1 d G . . C3S2 C 0.2378(6) 0.8960(3) 0.1406(4) 0.231(18) Uani 1 1 d G . . C4S2 C 0.2358(6) 0.8733(3) 0.1347(5) 0.210(15) Uani 1 1 d G . . C5S2 C 0.2281(6) 0.86029(19) 0.1847(8) 0.29(3) Uani 1 1 d G . . C6S2 C 0.2223(6) 0.86991(17) 0.2406(6) 0.140(7) Uani 1 1 d G . . C1S3 C 0.8592(5) 0.1721(3) 0.6577(8) 0.264(17) Uani 1 1 d G . . C2S3 C 0.8392(8) 0.1560(2) 0.6171(8) 0.54(5) Uani 1 1 d G . . C3S3 C 0.7780(9) 0.1546(2) 0.5979(7) 0.32(2) Uani 1 1 d G . . C4S3 C 0.7367(6) 0.1694(3) 0.6192(7) 0.160(8) Uiso 1 1 d G . . C5S3 C 0.7567(5) 0.1856(2) 0.6598(6) 0.148(7) Uani 1 1 d G . . C6S3 C 0.8180(6) 0.18698(19) 0.6790(6) 0.148(8) Uani 1 1 d G . . C1S4 C 0.9397(8) 0.1660(6) 0.8324(10) 0.209(14) Uani 1 1 d G . . C2S4 C 0.9229(11) 0.1441(6) 0.8321(11) 0.74(10) Uani 1 1 d G . . C3S4 C 0.9156(13) 0.1333(3) 0.8861(16) 0.96(13) Uani 1 1 d G . . C4S4 C 0.9252(12) 0.1444(5) 0.9403(11) 0.265(17) Uiso 1 1 d G . . C5S4 C 0.9420(10) 0.1664(5) 0.9406(10) 0.239(14) Uiso 1 1 d G . . C6S4 C 0.9493(8) 0.1772(4) 0.8866(15) 0.45(4) Uani 1 1 d G . . Cd1 Cd 0.180297(17) 0.163767(6) 0.254586(18) 0.02223(7) Uani 1 1 d . . . Cd2 Cd 0.256283(17) 0.112100(6) 0.178361(18) 0.02330(8) Uani 1 1 d . . . Cd3 Cd 0.409338(18) 0.121724(7) 0.290225(19) 0.02592(8) Uani 1 1 d . . . Cd4 Cd 0.243522(17) 0.112825(6) 0.358928(18) 0.02204(7) Uani 1 1 d . . . Cd5 Cd 0.318238(18) 0.059803(6) 0.276563(19) 0.02443(8) Uani 1 1 d . . . Cd6 Cd 0.093976(18) 0.106047(6) 0.247043(19) 0.02438(8) Uani 1 1 d . . . Cd7 Cd 0.021432(18) 0.155401(7) 0.33602(2) 0.02682(8) Uani 1 1 d . . . Cd8 Cd 0.349328(19) 0.172272(7) 0.19168(2) 0.02800(8) Uani 1 1 d . . . Cd9 Cd 0.154732(18) 0.051820(6) 0.33704(2) 0.02621(8) Uani 1 1 d . . . Cd10 Cd 0.166028(19) 0.165650(6) 0.440105(19) 0.02528(8) Uani 1 1 d . . . Cd11 Cd 0.191099(19) 0.162202(7) 0.073290(19) 0.02771(8) Uani 1 1 d . . . Cd12 Cd 0.334428(18) 0.171034(6) 0.366372(19) 0.02497(8) Uani 1 1 d . . . Cd13 Cd 0.174737(19) 0.052201(7) 0.16735(2) 0.02851(9) Uani 1 1 d . . . Cd14 Cd 0.401054(19) 0.117075(7) 0.46661(2) 0.02887(9) Uani 1 1 d . . . Cd15 Cd 0.087950(19) 0.107425(7) 0.43501(2) 0.02744(8) Uani 1 1 d . . . Cd16 Cd 0.028359(19) 0.158415(7) 0.13914(2) 0.03022(9) Uani 1 1 d . . . Cd17 Cd 0.098749(19) 0.107015(7) 0.06589(2) 0.02992(9) Uani 1 1 d . . . Cd18 Cd 0.344720(19) 0.058719(7) 0.10697(2) 0.02771(8) Uani 1 1 d . . . Cd19 Cd 0.27246(2) 0.221900(7) 0.27920(2) 0.03018(9) Uani 1 1 d . . . Cd20 Cd 0.41723(2) 0.122589(7) 0.10874(2) 0.03008(9) Uani 1 1 d . . . Cd21 Cd 0.370030(19) 0.082989(6) 0.60416(2) 0.02756(8) Uani 1 1 d . . . Cd22 Cd 0.09448(2) 0.214534(7) 0.32264(2) 0.02922(9) Uani 1 1 d . . . Cd23 Cd 0.25821(2) 0.107728(8) -0.00122(2) 0.03196(9) Uani 1 1 d . . . Cd24 Cd 0.23701(2) 0.121198(7) 0.545561(19) 0.02830(8) Uani 1 1 d . . . Cd25 Cd 0.292161(19) 0.061092(6) 0.456622(19) 0.02630(8) Uani 1 1 d . . . Cd26 Cd 0.14898(2) 0.265194(7) 0.23661(2) 0.03203(9) Uani 1 1 d . . . Cd27 Cd 0.12816(2) 0.213661(7) 0.13869(2) 0.02867(9) Uani 1 1 d . . . Cd28 Cd -0.16008(2) 0.060035(8) 0.21831(3) 0.04356(12) Uani 1 1 d . . . Cd29 Cd -0.00597(2) 0.061066(8) 0.15194(2) 0.03876(11) Uani 1 1 d . . . Cd30 Cd -0.02613(2) 0.068667(8) 0.33756(2) 0.03404(10) Uani 1 1 d . . . Cd31 Cd 0.41288(2) 0.083969(8) -0.03223(2) 0.03362(10) Uani 1 1 d . . . Cd32 Cd -0.08582(2) 0.117834(8) 0.21130(3) 0.03881(11) Uani 1 1 d . . . S1 S -0.07363(7) 0.13118(3) 0.31995(8) 0.0346(3) Uani 1 1 d . . . S2 S -0.19056(8) 0.09909(3) 0.20161(10) 0.0468(5) Uani 1 1 d . . . S3 S 0.15680(7) 0.08986(3) -0.01847(7) 0.0342(3) Uani 1 1 d . . . S4 S 0.15083(7) 0.09426(2) 0.53011(7) 0.0328(3) Uani 1 1 d . . . S5 S 0.27576(8) 0.14819(3) 0.01040(8) 0.0370(3) Uani 1 1 d . . . S6 S -0.07991(7) 0.14326(3) 0.12384(9) 0.0410(4) Uani 1 1 d . . . S7 S 0.37446(7) 0.06025(2) 0.38147(7) 0.0276(3) Uani 1 1 d . . . S9 S 0.10947(7) 0.25512(2) 0.13234(7) 0.0298(3) Uani 1 1 d . . . S10 S 0.19083(7) 0.04294(2) 0.44576(7) 0.0287(3) Uani 1 1 d . . . S11 S 0.17006(7) 0.20646(2) 0.41156(7) 0.0301(3) Uani 1 1 d . . . S12 S 0.04652(7) 0.03746(3) 0.31347(8) 0.0352(3) Uani 1 1 d . . . S13 S 0.45982(7) 0.10283(2) 0.20322(7) 0.0301(3) Uani 1 1 d . . . S14 S 0.00608(7) 0.07821(3) 0.44330(8) 0.0355(3) Uani 1 1 d . . . S15 S 0.35875(7) 0.15550(2) 0.47277(6) 0.0268(3) Uani 1 1 d . . . S16 S 0.23749(7) 0.04615(3) 0.07547(8) 0.0339(3) Uani 1 1 d . . . S17 S 0.31852(7) 0.21257(3) 0.18108(8) 0.0348(3) Uani 1 1 d . . . S18 S 0.29012(7) 0.10681(2) 0.64499(7) 0.0293(3) Uani 1 1 d . . . S19 S 0.35016(7) 0.04707(2) 0.55176(7) 0.0308(3) Uani 1 1 d . . . S20 S 0.40296(7) 0.04679(3) 0.01482(7) 0.0326(3) Uani 1 1 d . . . S33 S 0.07617(6) 0.14680(2) 0.24229(6) 0.0239(3) Uani 1 1 d . . . S34 S 0.30939(6) 0.10111(2) 0.27688(6) 0.0214(2) Uani 1 1 d . . . S35 S 0.22976(6) 0.15365(2) 0.35554(6) 0.0213(2) Uani 1 1 d . . . S36 S 0.15489(6) 0.09324(2) 0.16200(6) 0.0241(3) Uani 1 1 d . . . S37 S 0.24736(6) 0.15297(2) 0.17327(6) 0.0236(2) Uani 1 1 d . . . S38 S 0.14302(6) 0.09337(2) 0.34617(6) 0.0233(2) Uani 1 1 d . . . S39 S 0.32202(6) 0.09903(2) 0.09549(6) 0.0249(3) Uani 1 1 d . . . S40 S 0.40476(7) 0.16222(2) 0.28816(7) 0.0283(3) Uani 1 1 d . . . S41 S 0.16992(6) 0.20515(2) 0.24591(6) 0.0245(3) Uani 1 1 d . . . S42 S -0.00991(6) 0.08764(2) 0.23874(7) 0.0284(3) Uani 1 1 d . . . S43 S 0.08770(7) 0.14708(2) 0.05448(7) 0.0301(3) Uani 1 1 d . . . S44 S 0.06608(7) 0.14709(2) 0.43847(7) 0.0281(3) Uani 1 1 d . . . S45 S 0.22418(6) 0.03791(2) 0.26260(7) 0.0281(3) Uani 1 1 d . . . S46 S 0.26008(8) 0.26375(2) 0.26751(8) 0.0366(3) Uani 1 1 d . . . S47 S -0.00654(7) 0.19587(2) 0.31791(8) 0.0327(3) Uani 1 1 d . . . S48 S 0.39567(6) 0.04506(2) 0.20395(7) 0.0255(3) Uani 1 1 d . . . S49 S 0.29284(6) 0.10255(2) 0.46168(6) 0.0230(2) Uani 1 1 d . . . S50 S 0.47013(7) 0.10800(2) 0.38628(7) 0.0296(3) Uani 1 1 d . . . S51 S 0.32544(7) 0.21265(2) 0.37884(7) 0.0315(3) Uani 1 1 d . . . S52 S 0.40798(8) 0.16316(3) 0.09903(8) 0.0379(3) Uani 1 1 d . . . S53 S 0.45346(7) 0.10734(2) 0.57039(7) 0.0311(3) Uani 1 1 d . . . S54 S 0.02185(8) 0.19998(3) 0.14955(9) 0.0408(4) Uani 1 1 d . . . S55 S 0.22499(7) 0.16211(2) 0.54309(7) 0.0291(3) Uani 1 1 d . . . S56 S 0.19816(7) 0.20342(2) 0.06012(7) 0.0331(3) Uani 1 1 d . . . S59 S 0.48471(7) 0.10882(3) 0.02791(7) 0.0337(3) Uani 1 1 d . . . S101 S 0.07350(9) 0.03275(3) 0.14549(14) 0.0650(7) Uani 1 1 d . . . S102 S -0.00911(8) 0.09266(4) 0.07717(9) 0.0460(4) Uani 1 1 d . . . S103 S -0.10956(9) 0.04157(4) 0.13503(13) 0.0617(6) Uani 1 1 d . . . S104 S 0.08322(10) 0.25607(3) 0.32144(9) 0.0454(4) Uani 1 1 d . . . S105 S 0.32237(8) 0.09987(3) -0.09062(8) 0.0430(4) Uani 1 1 d . . . S106 S -0.13249(8) 0.05141(3) 0.32666(10) 0.0466(4) Uani 1 1 d . . . S0S S 0.6367(2) 0.19899(9) 0.3114(3) 0.1388(17) Uani 1 1 d . . . S1S S 0.24361(16) 0.93578(6) 0.31013(18) 0.0974(10) Uani 1 1 d . . . S2S S 0.22003(19) 0.90398(6) 0.31732(16) 0.0990(10) Uani 1 1 d . . . S3S S 0.9378(3) 0.17087(12) 0.6978(4) 0.210(4) Uani 1 1 d . . . S4S S 0.9451(3) 0.18942(11) 0.7743(3) 0.165(2) Uani 1 1 d . . . 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 C11 0.026(3) 0.059(5) 0.063(5) -0.001(4) -0.007(3) -0.006(3) C12 0.108(12) 0.150(16) 0.146(15) 0.030(13) -0.042(11) -0.006(11) C14 0.074(8) 0.149(14) 0.117(12) -0.049(11) -0.037(8) 0.006(8) C15 0.090(9) 0.092(9) 0.125(12) -0.017(8) -0.047(8) -0.008(7) C16 0.46(4) 0.44(4) 0.21(2) 0.24(3) -0.27(3) -0.40(4) C21 0.034(3) 0.033(3) 0.027(3) -0.005(2) -0.003(2) 0.012(2) C22 0.060(4) 0.027(3) 0.044(4) -0.002(3) -0.009(3) 0.009(3) C23 0.078(6) 0.039(4) 0.046(5) -0.003(3) -0.014(4) 0.024(4) C24 0.063(5) 0.060(5) 0.046(5) -0.016(4) -0.012(4) 0.038(4) C25 0.059(5) 0.084(6) 0.042(4) -0.014(4) -0.006(4) 0.041(5) C26 0.042(4) 0.062(5) 0.030(4) -0.002(3) 0.002(3) 0.012(3) C31 0.044(4) 0.040(3) 0.034(4) -0.003(3) 0.007(3) 0.004(3) C32 0.045(4) 0.057(5) 0.091(7) 0.019(5) 0.027(4) 0.012(4) C33 0.072(7) 0.070(6) 0.096(8) 0.022(6) 0.039(6) 0.006(5) C34 0.108(9) 0.062(6) 0.073(7) 0.028(5) 0.045(6) 0.019(6) C35 0.080(6) 0.051(4) 0.030(4) 0.007(3) 0.008(4) 0.016(4) C36 0.047(4) 0.043(4) 0.029(3) 0.000(3) 0.002(3) 0.010(3) C51 0.061(5) 0.056(5) 0.075(6) 0.036(4) 0.040(5) 0.032(4) C52 0.089(8) 0.141(11) 0.040(5) 0.036(6) 0.007(5) 0.060(7) C53 0.094(9) 0.22(2) 0.074(9) 0.080(11) 0.025(7) 0.060(11) C54 0.124(13) 0.166(17) 0.189(19) 0.134(16) 0.095(13) 0.084(12) C55 0.189(18) 0.088(10) 0.21(2) 0.080(12) 0.149(17) 0.061(11) C56 0.111(9) 0.055(6) 0.167(13) 0.038(7) 0.100(10) 0.023(6) C61 0.065(5) 0.037(3) 0.029(3) 0.007(3) -0.001(3) 0.019(3) C62 0.190(14) 0.064(6) 0.085(8) 0.048(6) -0.069(9) -0.041(8) C63 0.187(15) 0.064(7) 0.068(7) 0.004(6) -0.047(9) -0.004(8) C64 0.118(9) 0.077(7) 0.040(5) 0.012(5) 0.002(5) 0.045(6) C65 0.064(6) 0.123(10) 0.063(7) 0.037(7) 0.009(5) 0.021(6) C66 0.053(5) 0.113(9) 0.058(6) 0.042(6) 0.006(4) 0.007(5) C71 0.051(5) 0.068(6) 0.088(7) 0.019(5) -0.009(5) 0.018(4) C72 0.24(2) 0.163(16) 0.111(12) 0.082(11) -0.121(13) -0.125(15) C73 0.26(3) 0.140(16) 0.131(15) 0.052(13) -0.122(17) -0.039(17) C74 0.107(11) 0.086(9) 0.133(13) 0.045(9) -0.004(9) 0.009(8) C75 0.114(10) 0.054(6) 0.147(13) 0.022(7) -0.038(9) 0.016(6) C76 0.112(11) 0.097(10) 0.168(16) 0.010(10) -0.032(11) 0.040(9) C81 0.040(3) 0.031(3) 0.047(4) 0.010(3) 0.009(3) 0.003(3) C82 0.056(5) 0.061(5) 0.057(5) 0.027(4) 0.013(4) 0.010(4) C83 0.092(8) 0.091(8) 0.069(7) 0.048(6) 0.030(6) 0.025(6) C84 0.096(8) 0.078(7) 0.089(8) 0.038(6) 0.048(7) 0.013(6) C85 0.051(5) 0.086(7) 0.079(7) 0.020(6) 0.010(5) -0.010(5) C86 0.042(4) 0.062(5) 0.049(5) 0.006(4) 0.009(3) -0.003(3) C91 0.030(3) 0.041(3) 0.055(4) -0.022(3) 0.003(3) 0.003(3) C92 0.074(6) 0.071(6) 0.064(6) -0.039(5) 0.006(5) 0.002(5) C93 0.085(7) 0.077(7) 0.076(7) -0.050(6) -0.014(6) 0.022(6) C94 0.068(7) 0.057(6) 0.158(13) -0.056(7) -0.012(7) 0.018(5) C95 0.082(8) 0.041(5) 0.189(15) -0.040(7) 0.032(8) -0.008(5) C96 0.069(6) 0.030(3) 0.102(8) -0.014(4) 0.027(5) -0.001(4) C101 0.022(2) 0.023(2) 0.037(3) -0.001(2) 0.003(2) 0.0056(19) C102 0.038(3) 0.029(3) 0.038(4) -0.003(2) -0.002(3) 0.002(2) C103 0.049(4) 0.029(3) 0.055(5) -0.005(3) -0.003(3) 0.003(3) C104 0.041(4) 0.026(3) 0.060(5) -0.003(3) 0.010(3) 0.002(3) C105 0.037(3) 0.029(3) 0.052(4) 0.004(3) 0.017(3) 0.006(2) C106 0.034(3) 0.025(3) 0.042(4) 0.001(2) 0.008(3) 0.006(2) C111 0.056(4) 0.029(3) 0.025(3) -0.003(2) 0.007(3) -0.003(3) C112 0.076(6) 0.046(4) 0.036(4) -0.011(3) -0.006(4) 0.007(4) C113 0.105(8) 0.061(5) 0.042(5) -0.016(4) -0.010(5) 0.003(5) C114 0.107(8) 0.048(5) 0.056(6) -0.020(4) 0.008(5) 0.009(5) C115 0.092(7) 0.044(4) 0.050(5) -0.011(4) 0.015(5) 0.012(4) C116 0.059(5) 0.038(3) 0.044(4) -0.004(3) 0.017(3) 0.007(3) C121 0.050(4) 0.030(3) 0.054(5) 0.001(3) -0.018(3) 0.000(3) C122 0.087(7) 0.044(4) 0.078(7) -0.005(4) -0.022(5) -0.016(4) C123 0.133(11) 0.045(5) 0.079(8) -0.002(5) -0.026(7) -0.022(6) C124 0.131(11) 0.071(7) 0.063(7) -0.017(6) -0.028(7) -0.003(7) C125 0.094(7) 0.063(6) 0.049(5) -0.004(4) -0.015(5) -0.003(5) C126 0.075(6) 0.039(4) 0.049(5) -0.001(3) -0.005(4) -0.002(4) C131 0.051(4) 0.025(3) 0.089(7) 0.014(4) 0.036(4) 0.010(3) C132 0.057(5) 0.073(6) 0.070(6) 0.027(5) 0.023(5) 0.026(5) C133 0.057(6) 0.165(14) 0.117(11) 0.093(10) 0.017(6) 0.031(7) C134 0.056(6) 0.089(9) 0.177(15) 0.074(10) 0.036(8) 0.031(6) C135 0.055(6) 0.046(5) 0.208(17) 0.009(7) 0.031(8) 0.016(5) C136 0.070(7) 0.034(4) 0.200(15) -0.005(6) 0.069(8) 0.010(4) C141 0.039(3) 0.026(3) 0.027(3) -0.001(2) 0.002(2) 0.007(2) C142 0.054(4) 0.042(4) 0.034(4) 0.010(3) -0.001(3) -0.008(3) C143 0.062(5) 0.035(3) 0.043(4) 0.006(3) -0.007(3) -0.008(3) C144 0.057(5) 0.037(4) 0.048(4) -0.010(3) -0.007(3) 0.000(3) C145 0.066(5) 0.058(5) 0.034(4) -0.003(3) -0.001(3) -0.006(4) C146 0.063(5) 0.041(4) 0.030(4) -0.001(3) -0.001(3) 0.001(3) C151 0.031(3) 0.043(3) 0.025(3) 0.012(2) 0.002(2) 0.002(2) C152 0.040(3) 0.039(3) 0.029(3) 0.009(3) 0.001(3) 0.004(3) C153 0.054(4) 0.055(4) 0.039(4) 0.015(3) 0.009(3) 0.012(3) C154 0.044(4) 0.085(6) 0.043(4) 0.018(4) 0.010(3) 0.029(4) C155 0.037(4) 0.086(6) 0.045(5) 0.018(4) 0.000(3) 0.012(4) C156 0.034(3) 0.063(5) 0.041(4) 0.018(3) -0.001(3) 0.001(3) C161 0.022(3) 0.050(4) 0.039(4) -0.006(3) 0.001(2) 0.007(3) C162 0.033(6) 0.72(6) 0.19(2) 0.21(3) -0.016(9) -0.088(17) C163 0.044(8) 0.65(7) 0.32(4) 0.25(4) -0.035(14) -0.09(2) C164 0.038(6) 0.104(10) 0.25(2) 0.013(12) -0.032(9) -0.009(6) C165 0.026(5) 0.68(6) 0.111(13) -0.18(2) -0.001(6) 0.003(14) C166 0.040(6) 0.71(6) 0.049(8) -0.060(17) -0.002(5) 0.007(15) C171 0.040(4) 0.042(4) 0.045(4) 0.002(3) 0.012(3) -0.007(3) C172 0.063(5) 0.052(5) 0.070(6) -0.001(4) 0.034(4) -0.006(4) C173 0.083(7) 0.066(6) 0.088(8) 0.007(5) 0.048(6) 0.003(5) C174 0.081(8) 0.084(8) 0.115(10) 0.007(7) 0.060(7) 0.002(6) C175 0.062(6) 0.078(7) 0.097(9) 0.019(6) 0.030(6) -0.017(5) C176 0.054(5) 0.053(5) 0.066(6) 0.012(4) 0.025(4) -0.012(4) C181 0.030(3) 0.045(4) 0.071(5) 0.023(4) 0.007(3) 0.002(3) C182 0.054(5) 0.044(4) 0.090(7) 0.022(4) 0.029(5) 0.003(4) C183 0.107(9) 0.063(6) 0.119(11) 0.026(7) 0.050(8) 0.037(6) C184 0.076(8) 0.118(11) 0.136(12) 0.054(9) 0.057(8) 0.042(7) C185 0.046(5) 0.121(10) 0.093(8) 0.049(7) 0.028(5) -0.002(6) C186 0.039(4) 0.074(6) 0.061(5) 0.027(4) 0.007(4) -0.009(4) C191 0.039(3) 0.047(4) 0.028(3) 0.005(3) 0.005(3) -0.005(3) C192 0.056(5) 0.057(5) 0.042(4) -0.010(4) 0.019(3) 0.007(4) C193 0.060(6) 0.106(8) 0.054(6) -0.011(5) 0.025(4) 0.011(5) C194 0.061(6) 0.128(10) 0.055(6) -0.009(6) 0.017(5) -0.020(6) C195 0.073(6) 0.116(9) 0.041(5) 0.007(5) 0.020(4) -0.040(6) C196 0.057(5) 0.075(6) 0.046(5) 0.008(4) 0.004(4) -0.028(4) C201 0.046(4) 0.044(4) 0.033(4) -0.001(3) 0.010(3) 0.007(3) C202 0.081(7) 0.121(9) 0.027(4) 0.014(5) 0.010(4) 0.041(6) C203 0.086(8) 0.185(15) 0.044(6) 0.019(7) 0.029(5) 0.046(9) C204 0.069(7) 0.135(11) 0.054(6) -0.002(6) 0.023(5) 0.030(7) C205 0.063(6) 0.079(6) 0.055(6) -0.006(5) 0.025(4) 0.019(5) C206 0.054(4) 0.048(4) 0.041(4) 0.003(3) 0.013(3) 0.014(3) C211 0.035(4) 0.070(5) 0.051(5) -0.004(4) 0.000(3) 0.021(4) C212 0.039(4) 0.049(4) 0.048(4) -0.001(3) 0.005(3) 0.001(3) C213 0.052(5) 0.051(5) 0.096(8) -0.003(5) 0.014(5) 0.014(4) C214 0.073(7) 0.121(10) 0.081(8) -0.010(7) -0.002(6) 0.053(7) C215 0.104(10) 0.27(2) 0.092(10) -0.063(12) -0.036(8) 0.130(13) C216 0.093(9) 0.221(18) 0.084(9) -0.076(10) -0.042(7) 0.097(11) C221 0.031(3) 0.040(3) 0.062(5) -0.013(3) 0.022(3) -0.006(3) C222 0.062(5) 0.049(5) 0.080(7) -0.022(4) 0.030(5) -0.012(4) C223 0.062(6) 0.072(6) 0.083(7) -0.027(5) 0.028(5) -0.006(5) C224 0.052(5) 0.065(6) 0.125(10) -0.022(6) 0.042(6) -0.003(4) C225 0.047(5) 0.065(6) 0.120(9) -0.030(6) 0.031(5) 0.004(4) C226 0.033(4) 0.046(4) 0.096(7) -0.012(4) 0.025(4) -0.001(3) C231 0.033(3) 0.019(2) 0.041(3) 0.002(2) -0.005(2) -0.005(2) C232 0.046(4) 0.034(3) 0.045(4) 0.009(3) -0.007(3) -0.011(3) C233 0.066(5) 0.035(4) 0.054(5) 0.014(3) -0.005(4) -0.014(3) C234 0.048(4) 0.029(3) 0.083(6) 0.015(4) -0.013(4) -0.002(3) C235 0.053(5) 0.031(3) 0.084(6) 0.005(4) 0.003(4) 0.008(3) C236 0.044(4) 0.033(3) 0.056(5) 0.009(3) 0.010(3) 0.004(3) C241 0.045(4) 0.027(3) 0.031(3) 0.006(2) -0.011(3) -0.012(2) C242 0.052(4) 0.038(4) 0.058(5) 0.010(3) -0.023(4) -0.014(3) C243 0.065(5) 0.047(4) 0.072(6) 0.010(4) -0.028(5) -0.022(4) C244 0.076(6) 0.047(4) 0.061(5) -0.001(4) -0.024(5) -0.027(4) C245 0.088(7) 0.035(4) 0.056(5) 0.001(3) -0.018(5) -0.015(4) C246 0.061(5) 0.037(3) 0.029(3) -0.005(3) -0.003(3) -0.010(3) C251 0.042(4) 0.031(3) 0.054(4) -0.003(3) -0.013(3) -0.009(3) C252 0.040(4) 0.061(5) 0.083(7) 0.033(5) 0.003(4) -0.009(4) C253 0.041(5) 0.075(6) 0.103(8) 0.026(6) -0.004(5) -0.012(4) C254 0.046(5) 0.060(6) 0.167(13) 0.021(7) -0.018(6) -0.015(4) C255 0.062(7) 0.083(9) 0.36(3) 0.108(14) -0.040(12) -0.026(6) C256 0.054(6) 0.049(6) 0.26(2) 0.056(9) -0.019(9) -0.016(5) C261 0.048(4) 0.053(4) 0.052(5) 0.021(4) 0.022(3) 0.014(3) C262 0.21(2) 0.087(10) 0.54(5) -0.096(19) 0.29(3) -0.077(12) C263 0.21(2) 0.091(12) 0.60(6) -0.09(2) 0.29(3) -0.065(14) C264 0.049(6) 0.139(12) 0.093(9) 0.006(8) 0.027(6) -0.011(6) C265 0.099(10) 0.124(12) 0.107(11) -0.002(9) 0.025(8) -0.050(9) C266 0.095(9) 0.080(8) 0.117(11) -0.008(7) 0.013(8) -0.023(7) C271 0.040(3) 0.043(3) 0.028(3) -0.002(3) -0.001(3) 0.007(3) C272 0.069(6) 0.067(5) 0.036(4) -0.004(4) -0.009(4) -0.003(4) C273 0.087(7) 0.080(7) 0.040(5) -0.008(4) -0.008(4) 0.003(5) C274 0.085(7) 0.115(9) 0.033(5) 0.002(5) -0.006(4) 0.020(6) C275 0.139(11) 0.083(7) 0.038(5) 0.008(5) -0.003(6) 0.036(7) C276 0.107(8) 0.054(5) 0.037(4) 0.006(4) -0.003(5) 0.025(5) C281 0.032(4) 0.046(5) 0.161(12) -0.029(6) -0.008(5) -0.006(3) C282 0.041(5) 0.034(4) 0.158(12) -0.007(5) 0.013(6) -0.001(3) C283 0.034(5) 0.062(6) 0.204(15) 0.004(8) 0.022(7) 0.004(4) C284 0.080(9) 0.033(5) 0.33(3) -0.028(10) -0.046(12) -0.009(5) C285 0.161(16) 0.062(8) 0.29(3) -0.071(13) -0.096(17) 0.003(9) C286 0.142(13) 0.057(7) 0.213(19) -0.050(9) -0.079(13) 0.002(7) C291 0.025(3) 0.030(3) 0.057(4) -0.002(3) 0.002(3) 0.004(2) C292 0.033(4) 0.077(6) 0.051(5) 0.009(4) -0.005(3) -0.017(4) C293 0.039(4) 0.099(8) 0.070(6) 0.004(6) -0.008(4) -0.026(5) C294 0.048(5) 0.053(5) 0.126(10) -0.027(6) -0.006(5) -0.008(4) C295 0.072(8) 0.048(6) 0.29(2) 0.037(9) -0.062(11) -0.022(5) C296 0.065(6) 0.044(5) 0.221(16) 0.053(7) -0.069(8) -0.025(4) C301 0.052(4) 0.027(3) 0.028(3) 0.000(2) -0.007(3) -0.011(3) C302 0.073(5) 0.032(3) 0.039(4) 0.007(3) -0.017(4) -0.006(3) C303 0.099(7) 0.036(4) 0.037(4) 0.008(3) -0.008(4) -0.019(4) C304 0.104(7) 0.052(5) 0.026(4) -0.001(3) 0.008(4) -0.028(5) C305 0.070(5) 0.056(4) 0.026(4) -0.004(3) 0.009(3) -0.021(4) C306 0.052(4) 0.041(3) 0.027(3) -0.001(3) 0.002(3) -0.005(3) C311 0.035(3) 0.031(3) 0.053(4) 0.004(3) -0.002(3) -0.001(2) C312 0.041(4) 0.038(3) 0.057(5) 0.003(3) -0.009(3) -0.001(3) C313 0.054(5) 0.042(4) 0.072(6) 0.007(4) -0.011(4) -0.002(3) C314 0.055(5) 0.057(5) 0.096(8) 0.026(5) -0.007(5) -0.013(4) C315 0.056(6) 0.067(6) 0.140(11) 0.056(7) 0.032(6) 0.007(5) C316 0.052(5) 0.053(5) 0.123(9) 0.044(5) 0.043(5) 0.015(4) C331 0.035(4) 0.100(7) 0.028(4) -0.020(4) 0.008(3) 0.020(4) C332 0.067(6) 0.063(5) 0.084(7) -0.036(5) -0.038(5) 0.035(5) C333 0.085(8) 0.092(8) 0.118(10) -0.064(8) -0.055(7) 0.034(6) C334 0.069(7) 0.144(12) 0.077(8) -0.070(8) -0.008(6) 0.021(7) C335 0.039(5) 0.212(16) 0.043(6) -0.036(8) 0.006(4) -0.011(7) C336 0.041(4) 0.185(13) 0.028(4) -0.022(6) 0.007(3) -0.008(6) C341 0.033(3) 0.038(3) 0.040(4) 0.014(3) 0.017(3) 0.013(3) C342 0.042(4) 0.044(4) 0.050(4) 0.020(3) 0.004(3) 0.002(3) C343 0.039(4) 0.080(6) 0.074(6) 0.041(5) -0.001(4) -0.001(4) C344 0.037(4) 0.118(9) 0.093(8) 0.076(7) 0.020(5) 0.022(5) C345 0.065(6) 0.105(8) 0.062(6) 0.049(6) 0.040(5) 0.050(6) C346 0.057(5) 0.051(4) 0.044(4) 0.022(3) 0.030(3) 0.022(3) C351 0.048(5) 0.099(7) 0.043(5) 0.011(5) -0.010(4) -0.019(5) C352 0.40(4) 0.61(6) 0.081(12) 0.11(2) -0.121(18) -0.43(4) C353 0.60(6) 0.49(5) 0.114(16) 0.12(2) -0.19(3) -0.45(5) C354 0.141(15) 0.23(2) 0.065(9) 0.005(11) -0.046(9) 0.003(14) C355 0.071(9) 0.59(5) 0.050(8) -0.051(17) -0.005(7) 0.067(18) C356 0.066(9) 0.56(5) 0.055(8) -0.040(16) -0.010(7) -0.027(17) C361 0.031(3) 0.035(3) 0.069(5) -0.011(3) 0.022(3) -0.003(3) C362 0.040(4) 0.064(5) 0.054(5) -0.023(4) 0.011(3) 0.002(3) C363 0.066(6) 0.087(7) 0.067(6) -0.038(5) 0.029(5) -0.016(5) C364 0.087(8) 0.064(6) 0.126(11) -0.040(7) 0.070(8) -0.017(5) C365 0.106(9) 0.066(6) 0.138(12) 0.007(7) 0.089(9) 0.029(6) C366 0.058(5) 0.051(5) 0.096(8) 0.000(5) 0.043(5) 0.016(4) N1A 0.035(3) 0.036(3) 0.047(3) 0.003(2) -0.006(2) -0.002(2) C2A 0.034(3) 0.029(3) 0.054(4) 0.001(3) -0.009(3) -0.002(2) C3A 0.034(3) 0.033(3) 0.051(4) -0.003(3) -0.001(3) -0.004(3) C4A 0.034(3) 0.025(3) 0.032(3) 0.003(2) -0.005(2) -0.005(2) C5A 0.037(3) 0.035(3) 0.040(4) 0.002(3) -0.001(3) -0.004(3) C6A 0.038(3) 0.034(3) 0.052(4) -0.003(3) 0.000(3) -0.005(3) N1B 0.049(3) 0.030(2) 0.027(3) -0.002(2) 0.011(2) -0.001(2) C2B 0.057(4) 0.033(3) 0.032(3) -0.005(3) 0.007(3) -0.009(3) C3B 0.059(4) 0.031(3) 0.030(3) -0.006(2) 0.014(3) -0.011(3) C4B 0.063(5) 0.022(3) 0.040(4) -0.009(2) 0.026(3) -0.007(3) C5B 0.056(4) 0.031(3) 0.046(4) -0.002(3) 0.019(3) 0.009(3) C6B 0.047(4) 0.034(3) 0.044(4) 0.001(3) 0.019(3) 0.011(3) C4A' 0.042(4) 0.032(3) 0.041(4) 0.001(3) 0.001(3) -0.011(3) C5A' 0.041(3) 0.033(3) 0.035(3) 0.009(3) -0.002(3) -0.012(3) C4B' 0.071(5) 0.025(3) 0.054(5) 0.001(3) 0.032(4) -0.006(3) N1C 0.036(3) 0.025(2) 0.030(3) -0.0001(19) -0.004(2) 0.0059(19) C2C 0.034(3) 0.028(3) 0.033(3) 0.002(2) -0.004(2) 0.005(2) C3C 0.032(3) 0.028(3) 0.035(3) 0.003(2) 0.003(2) -0.001(2) C4C 0.028(3) 0.023(2) 0.038(3) 0.003(2) -0.003(2) -0.001(2) C5C 0.038(3) 0.032(3) 0.037(4) 0.003(3) 0.002(3) -0.004(2) C6C 0.042(3) 0.028(3) 0.033(3) 0.000(2) 0.000(3) 0.004(2) N1D 0.045(3) 0.024(2) 0.049(4) -0.001(2) 0.001(3) 0.005(2) C2D 0.103(8) 0.028(3) 0.061(6) -0.005(3) -0.009(5) 0.004(4) C3D 0.114(8) 0.037(4) 0.054(5) -0.002(4) 0.005(5) 0.013(5) C4D 0.047(4) 0.031(3) 0.060(5) -0.003(3) 0.012(3) 0.004(3) C5D 0.079(6) 0.034(4) 0.105(8) -0.019(5) -0.033(6) 0.021(4) C6D 0.092(7) 0.038(4) 0.087(7) -0.012(4) -0.034(6) 0.025(4) C4C' 0.035(3) 0.034(3) 0.039(4) 0.020(3) -0.004(3) -0.005(2) C4D' 0.059(5) 0.025(3) 0.079(6) -0.002(3) 0.013(4) 0.007(3) C5D' 0.063(5) 0.026(3) 0.074(6) 0.000(3) 0.031(4) 0.007(3) C1S0 0.131(12) 0.086(9) 0.098(10) -0.019(8) 0.052(9) -0.007(8) C2S0 0.106(11) 0.115(11) 0.100(10) -0.039(9) 0.037(8) 0.010(9) C3S0 0.085(9) 0.117(11) 0.130(13) -0.062(10) 0.027(9) -0.015(8) C4S0 0.119(13) 0.28(3) 0.161(16) -0.159(18) -0.086(12) 0.088(15) C5S0 0.21(2) 0.152(16) 0.049(8) -0.033(9) 0.027(10) 0.013(14) C6S0 0.202(18) 0.096(10) 0.054(8) -0.011(7) 0.039(9) -0.012(11) C1S1 0.071(7) 0.075(7) 0.086(8) -0.003(6) 0.000(6) 0.011(5) C2S1 0.065(7) 0.085(8) 0.116(10) -0.005(7) 0.023(7) -0.016(6) C3S1 0.081(9) 0.113(11) 0.133(13) 0.024(10) 0.007(8) -0.012(8) C4S1 0.091(9) 0.077(8) 0.111(10) 0.007(7) 0.041(7) 0.007(6) C5S1 0.063(6) 0.102(9) 0.090(9) -0.012(7) 0.016(6) 0.010(6) C6S1 0.058(6) 0.085(8) 0.108(10) 0.010(7) 0.015(6) -0.009(5) C1S2 0.171(16) 0.107(12) 0.081(10) -0.001(8) -0.005(10) 0.012(11) C2S2 0.126(13) 0.21(2) 0.079(10) 0.042(12) -0.018(9) 0.045(13) C3S2 0.102(12) 0.56(6) 0.025(6) 0.004(15) 0.003(7) 0.03(2) C4S2 0.20(3) 0.24(4) 0.17(3) -0.07(2) -0.05(2) 0.03(3) C5S2 0.097(14) 0.23(3) 0.53(6) -0.28(4) -0.08(2) 0.061(16) C6S2 0.152(16) 0.103(12) 0.169(18) -0.045(12) 0.031(13) -0.026(11) C1S3 0.113(15) 0.26(3) 0.44(5) -0.10(3) 0.18(2) -0.009(18) C2S3 1.35(14) 0.100(17) 0.21(3) -0.035(18) 0.37(6) 0.15(4) C3S3 0.36(5) 0.20(3) 0.38(5) -0.03(3) -0.08(4) 0.18(3) C5S3 0.153(17) 0.147(17) 0.142(17) -0.038(13) 0.002(13) 0.004(14) C6S3 0.109(12) 0.106(12) 0.24(2) 0.010(13) 0.072(14) 0.032(10) C1S4 0.128(18) 0.32(4) 0.17(2) 0.09(2) -0.070(16) 0.00(2) C2S4 0.17(4) 0.24(5) 1.9(3) 0.01(10) 0.28(10) 0.03(4) C3S4 0.58(12) 1.4(3) 0.96(16) -1.00(19) 0.40(12) -0.47(14) C6S4 0.084(16) 1.03(14) 0.23(4) 0.12(6) 0.01(2) -0.09(4) Cd1 0.02353(18) 0.01967(16) 0.02354(19) 0.00073(13) 0.00199(14) 0.00088(13) Cd2 0.02421(18) 0.02307(17) 0.02253(19) 0.00081(14) 0.00096(14) 0.00245(14) Cd3 0.02445(18) 0.02738(18) 0.0259(2) 0.00278(15) 0.00155(15) 0.00171(14) Cd4 0.02315(17) 0.02006(16) 0.02298(19) 0.00112(13) 0.00216(14) 0.00005(13) Cd5 0.02538(18) 0.02261(17) 0.0253(2) 0.00103(14) 0.00204(14) 0.00349(14) Cd6 0.02356(18) 0.02311(17) 0.0264(2) -0.00149(14) 0.00131(14) 0.00071(14) Cd7 0.02574(19) 0.02491(18) 0.0303(2) -0.00171(15) 0.00534(15) -0.00023(14) Cd8 0.0281(2) 0.02842(19) 0.0280(2) 0.00387(16) 0.00513(16) 0.00528(15) Cd9 0.02400(18) 0.02327(17) 0.0314(2) 0.00097(15) 0.00247(15) 0.00025(14) Cd10 0.0291(2) 0.02245(17) 0.0247(2) -0.00033(14) 0.00451(15) 0.00100(14) Cd11 0.0295(2) 0.02788(19) 0.0258(2) 0.00324(15) 0.00190(15) 0.00494(15) Cd12 0.02662(19) 0.02411(17) 0.0240(2) 0.00058(14) 0.00063(15) 0.00100(14) Cd13 0.0270(2) 0.02516(18) 0.0334(2) -0.00498(16) 0.00207(16) 0.00220(15) Cd14 0.0280(2) 0.02585(18) 0.0317(2) 0.00662(16) -0.00553(16) -0.00456(15) Cd15 0.0287(2) 0.02663(18) 0.0274(2) 0.00068(15) 0.00511(15) -0.00227(15) Cd16 0.0257(2) 0.0309(2) 0.0338(2) -0.00224(17) 0.00035(16) 0.00232(15) Cd17 0.0284(2) 0.0312(2) 0.0297(2) -0.00198(16) -0.00097(16) 0.00206(16) Cd18 0.0300(2) 0.02613(18) 0.0273(2) -0.00027(15) 0.00406(16) 0.00339(15) Cd19 0.0297(2) 0.02245(18) 0.0380(2) 0.00201(16) 0.00027(17) 0.00084(15) Cd20 0.0344(2) 0.0314(2) 0.0245(2) -0.00306(16) 0.00202(16) 0.00163(16) Cd21 0.0296(2) 0.02300(17) 0.0295(2) 0.00195(15) -0.00278(16) 0.00134(15) Cd22 0.0339(2) 0.02343(18) 0.0312(2) 0.00217(16) 0.00814(17) 0.00203(15) Cd23 0.0333(2) 0.0388(2) 0.0234(2) -0.00316(17) -0.00054(16) 0.01025(18) Cd24 0.0310(2) 0.02816(19) 0.0255(2) 0.00200(15) -0.00001(16) 0.00346(15) Cd25 0.0323(2) 0.02055(17) 0.0256(2) 0.00164(14) -0.00130(15) -0.00200(14) Cd26 0.0375(2) 0.02215(18) 0.0363(2) 0.00144(16) 0.00162(18) 0.00208(16) Cd27 0.0360(2) 0.02198(17) 0.0282(2) 0.00224(15) 0.00345(16) 0.00313(15) Cd28 0.0299(2) 0.0314(2) 0.0682(4) -0.0060(2) -0.0049(2) -0.00355(18) Cd29 0.0286(2) 0.0426(3) 0.0453(3) -0.0134(2) 0.00407(19) -0.00382(18) Cd30 0.0286(2) 0.0348(2) 0.0385(3) 0.00021(19) 0.00064(18) -0.00191(17) Cd31 0.0385(2) 0.0384(2) 0.0244(2) 0.00124(17) 0.00516(17) 0.00539(18) Cd32 0.0289(2) 0.0340(2) 0.0524(3) -0.0089(2) -0.0054(2) 0.00189(17) S1 0.0301(7) 0.0328(7) 0.0417(9) -0.0052(6) 0.0076(6) -0.0061(6) S2 0.0307(8) 0.0329(8) 0.0749(14) -0.0024(8) -0.0109(8) -0.0030(6) S3 0.0366(8) 0.0390(8) 0.0262(7) -0.0039(6) -0.0029(6) 0.0073(6) S4 0.0375(8) 0.0276(7) 0.0331(8) 0.0039(6) 0.0017(6) -0.0010(6) S5 0.0353(8) 0.0370(8) 0.0398(9) 0.0027(7) 0.0101(6) 0.0086(6) S6 0.0253(7) 0.0513(10) 0.0459(10) -0.0098(8) -0.0015(7) 0.0016(7) S7 0.0298(7) 0.0259(6) 0.0266(7) 0.0023(5) -0.0006(5) 0.0034(5) S9 0.0333(7) 0.0220(6) 0.0341(8) 0.0050(5) 0.0018(6) 0.0043(5) S10 0.0312(7) 0.0239(6) 0.0308(8) 0.0029(5) 0.0013(6) -0.0032(5) S11 0.0391(8) 0.0228(6) 0.0288(7) -0.0005(5) 0.0050(6) 0.0019(5) S12 0.0253(7) 0.0323(7) 0.0480(10) 0.0026(7) 0.0031(6) -0.0024(6) S13 0.0303(7) 0.0315(7) 0.0283(7) -0.0011(6) 0.0013(5) 0.0029(5) S14 0.0355(8) 0.0344(7) 0.0368(9) 0.0026(6) 0.0049(6) -0.0064(6) S15 0.0316(7) 0.0245(6) 0.0237(7) 0.0003(5) -0.0027(5) -0.0051(5) S16 0.0293(7) 0.0370(8) 0.0353(8) -0.0100(6) 0.0026(6) 0.0013(6) S17 0.0370(8) 0.0294(7) 0.0381(9) 0.0062(6) 0.0043(6) 0.0084(6) S18 0.0318(7) 0.0311(7) 0.0247(7) 0.0042(5) 0.0009(5) 0.0028(5) S19 0.0388(8) 0.0235(6) 0.0291(7) 0.0023(5) -0.0050(6) 0.0013(5) S20 0.0374(8) 0.0346(7) 0.0264(7) -0.0025(6) 0.0062(6) 0.0043(6) S33 0.0231(6) 0.0215(6) 0.0272(7) -0.0008(5) 0.0033(5) -0.0002(5) S34 0.0226(6) 0.0216(5) 0.0200(6) 0.0022(4) 0.0014(5) 0.0027(4) S35 0.0227(6) 0.0199(5) 0.0213(6) 0.0007(4) 0.0016(5) 0.0024(4) S36 0.0231(6) 0.0229(6) 0.0262(7) -0.0022(5) 0.0008(5) 0.0023(5) S37 0.0258(6) 0.0225(6) 0.0226(6) 0.0019(5) 0.0022(5) 0.0048(5) S38 0.0234(6) 0.0210(5) 0.0255(7) 0.0001(5) 0.0018(5) -0.0006(4) S39 0.0295(7) 0.0252(6) 0.0198(6) -0.0015(5) 0.0010(5) 0.0053(5) S40 0.0303(7) 0.0274(6) 0.0274(7) 0.0019(5) 0.0030(5) 0.0055(5) S41 0.0285(7) 0.0194(5) 0.0258(7) 0.0017(5) 0.0033(5) 0.0004(5) S42 0.0232(6) 0.0280(6) 0.0339(8) -0.0023(5) 0.0011(5) -0.0014(5) S43 0.0286(7) 0.0307(7) 0.0308(8) 0.0010(6) -0.0002(6) 0.0037(5) S44 0.0294(7) 0.0271(6) 0.0285(7) -0.0007(5) 0.0060(5) -0.0009(5) S45 0.0272(7) 0.0243(6) 0.0331(8) -0.0015(5) 0.0032(5) 0.0008(5) S46 0.0397(8) 0.0233(6) 0.0459(10) 0.0061(6) -0.0030(7) -0.0023(6) S47 0.0301(7) 0.0262(6) 0.0422(9) -0.0013(6) 0.0044(6) 0.0057(5) S48 0.0261(6) 0.0224(6) 0.0282(7) -0.0016(5) 0.0033(5) 0.0027(5) S49 0.0263(6) 0.0197(5) 0.0228(6) 0.0015(5) -0.0004(5) -0.0016(5) S50 0.0287(7) 0.0252(6) 0.0338(8) 0.0033(5) -0.0063(6) -0.0012(5) S51 0.0338(7) 0.0251(6) 0.0352(8) -0.0026(6) -0.0011(6) 0.0012(5) S52 0.0416(9) 0.0370(8) 0.0365(9) 0.0033(7) 0.0133(7) 0.0023(6) S53 0.0308(7) 0.0318(7) 0.0298(8) 0.0046(6) -0.0048(6) -0.0026(6) S54 0.0323(8) 0.0320(7) 0.0591(11) 0.0017(7) 0.0098(7) 0.0047(6) S55 0.0353(7) 0.0286(6) 0.0236(7) 0.0004(5) 0.0034(5) 0.0033(5) S56 0.0412(8) 0.0293(7) 0.0296(8) 0.0037(6) 0.0069(6) 0.0036(6) S59 0.0376(8) 0.0364(8) 0.0272(8) 0.0007(6) 0.0035(6) 0.0070(6) S101 0.0336(9) 0.0356(9) 0.124(2) -0.0233(11) -0.0090(11) -0.0036(7) S102 0.0318(8) 0.0647(12) 0.0418(10) -0.0025(9) 0.0036(7) -0.0032(8) S103 0.0315(9) 0.0533(11) 0.0998(18) -0.0353(12) 0.0001(10) -0.0078(8) S104 0.0704(12) 0.0247(7) 0.0433(10) -0.0009(7) 0.0199(9) 0.0002(7) S105 0.0441(9) 0.0607(11) 0.0247(8) 0.0006(7) 0.0055(7) 0.0153(8) S106 0.0276(8) 0.0360(8) 0.0755(14) 0.0055(8) -0.0022(8) -0.0030(6) S0S 0.130(4) 0.129(4) 0.161(5) -0.018(3) 0.035(3) -0.022(3) S1S 0.091(2) 0.085(2) 0.113(3) -0.0023(19) -0.0130(19) 0.0037(17) S2S 0.133(3) 0.088(2) 0.080(2) 0.0088(17) 0.025(2) 0.012(2) S3S 0.116(4) 0.208(7) 0.313(9) -0.138(7) 0.055(5) 0.007(4) S4S 0.127(4) 0.159(5) 0.216(6) -0.064(5) 0.050(4) -0.010(3) _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 C11 C12 1.3900 . ? C11 C16 1.3900 . ? C11 S2 1.824(6) . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C21 S7 1.778(3) . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C31 S59 1.779(4) . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C41 S52 1.755(8) . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C51 S5 1.763(5) . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C61 S56 1.786(4) . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C71 C72 1.3900 . ? C71 C76 1.3900 . ? C71 S54 1.798(5) . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C81 S9 1.783(4) . ? C82 C83 1.3900 . ? C83 C84 1.3900 . ? C84 C85 1.3900 . ? C85 C86 1.3900 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C91 S16 1.774(4) . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C95 C96 1.3900 . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C101 S48 1.796(3) . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C111 C112 1.3900 . ? C111 C116 1.3900 . ? C111 S11 1.779(3) . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C115 C116 1.3900 . ? C121 C122 1.3900 . ? C121 C126 1.3900 . ? C121 S46 1.797(4) . ? C122 C123 1.3900 . ? C123 C124 1.3900 . ? C124 C125 1.3900 . ? C125 C126 1.3900 . ? C131 C132 1.3900 . ? C131 C136 1.3900 . ? C131 S104 1.777(5) . ? C132 C133 1.3900 . ? C133 C134 1.3900 . ? C134 C135 1.3900 . ? C135 C136 1.3900 . ? C141 C142 1.3900 . ? C141 C146 1.3900 . ? C141 S18 1.795(3) . ? C142 C143 1.3900 . ? C143 C144 1.3900 . ? C144 C145 1.3900 . ? C145 C146 1.3900 . ? C151 C152 1.3900 . ? C151 C156 1.3900 . ? C151 S53 1.790(3) . ? C152 C153 1.3900 . ? C153 C154 1.3900 . ? C154 C155 1.3900 . ? C155 C156 1.3900 . ? C161 C162 1.3900 . ? C161 C166 1.3900 . ? C161 S13 1.758(4) . ? C162 C163 1.3900 . ? C163 C164 1.3900 . ? C164 C165 1.3900 . ? C165 C166 1.3900 . ? C171 C172 1.3900 . ? C171 C176 1.3900 . ? C171 S14 1.769(4) . ? C172 C173 1.3900 . ? C173 C174 1.3900 . ? C174 C175 1.3900 . ? C175 C176 1.3900 . ? C181 C182 1.3900 . ? C181 C186 1.3900 . ? C181 S106 1.786(4) . ? C182 C183 1.3900 . ? C183 C184 1.3900 . ? C184 C185 1.3900 . ? C185 C186 1.3900 . ? C191 C192 1.3900 . ? C191 C196 1.3900 . ? C191 S4 1.789(4) . ? C192 C193 1.3900 . ? C193 C194 1.3900 . ? C194 C195 1.3900 . ? C195 C196 1.3900 . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C201 S55 1.792(4) . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C211 C212 1.3900 . ? C211 C216 1.3900 . ? C211 S6 1.807(4) . ? C212 C213 1.3900 . ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? C215 C216 1.3900 . ? C221 C222 1.3900 . ? C221 C226 1.3900 . ? C221 S1 1.765(4) . ? C222 C223 1.3900 . ? C223 C224 1.3900 . ? C224 C225 1.3900 . ? C225 C226 1.3900 . ? C231 C232 1.3900 . ? C231 C236 1.3900 . ? C231 S10 1.781(3) . ? C232 C233 1.3900 . ? C233 C234 1.3900 . ? C234 C235 1.3900 . ? C235 C236 1.3900 . ? C241 C242 1.3900 . ? C241 C246 1.3900 . ? C241 S15 1.768(3) . ? C242 C243 1.3900 . ? C243 C244 1.3900 . ? C244 C245 1.3900 . ? C245 C246 1.3900 . ? C251 C252 1.3900 . ? C251 C256 1.3900 . ? C251 S51 1.798(4) . ? C252 C253 1.3900 . ? C253 C254 1.3900 . ? C254 C255 1.3900 . ? C255 C256 1.3900 . ? C261 C262 1.3900 . ? C261 C266 1.3900 . ? C261 S17 1.835(5) . ? C262 C263 1.3900 . ? C263 C264 1.3900 . ? C264 C265 1.3900 . ? C265 C266 1.3900 . ? C271 C272 1.3900 . ? C271 C276 1.3900 . ? C271 S3 1.797(4) . ? C272 C273 1.3900 . ? C273 C274 1.3900 . ? C274 C275 1.3900 . ? C275 C276 1.3900 . ? C281 C282 1.3900 . ? C281 C286 1.3900 . ? C281 S103 1.766(6) . ? C282 C283 1.3900 . ? C283 C284 1.3900 . ? C284 C285 1.3900 . ? C285 C286 1.3900 . ? C291 C292 1.3900 . ? C291 C296 1.3900 . ? C291 S50 1.799(4) . ? C292 C293 1.3900 . ? C293 C294 1.3900 . ? C294 C295 1.3900 . ? C295 C296 1.3900 . ? C301 C302 1.3900 . ? C301 C306 1.3900 . ? C301 S19 1.783(4) . ? C302 C303 1.3900 . ? C303 C304 1.3900 . ? C304 C305 1.3900 . ? C305 C306 1.3900 . ? C311 C312 1.3900 . ? C311 C316 1.3900 . ? C311 S12 1.786(4) . ? C312 C313 1.3900 . ? C313 C314 1.3900 . ? C314 C315 1.3900 . ? C315 C316 1.3900 . ? C321 C322 1.3900 . ? C321 C326 1.3900 . ? C321 S101 1.52(2) . ? C322 C323 1.3900 . ? C322 C324 1.91(6) 3 ? C323 C323 1.12(9) 3 ? C323 C324 1.3900 . ? C323 C324 1.47(8) 3 ? C324 C325 1.3900 . ? C324 C323 1.47(9) 3 ? C324 C322 1.91(6) 3 ? C325 C326 1.3900 . ? C331 C332 1.3900 . ? C331 C336 1.3900 . ? C331 S105 1.792(5) . ? C332 C333 1.3900 . ? C333 C334 1.3900 . ? C334 C335 1.3900 . ? C335 C336 1.3900 . ? C341 C342 1.3900 . ? C341 C346 1.3900 . ? C341 S20 1.782(4) . ? C342 C343 1.3900 . ? C343 C344 1.3900 . ? C344 C345 1.3900 . ? C345 C346 1.3900 . ? C351 C352 1.3900 . ? C351 C356 1.3900 . ? C351 S102 1.765(6) . ? C352 C353 1.3900 . ? C353 C354 1.3900 . ? C354 C355 1.3900 . ? C355 C356 1.3900 . ? C361 C362 1.3900 . ? C361 C366 1.3900 . ? C361 S47 1.784(4) . ? C362 C363 1.3900 . ? C363 C364 1.3900 . ? C364 C365 1.3900 . ? C365 C366 1.3900 . ? N1A C2A 1.3900 . ? N1A C6A 1.3900 . ? N1A Cd28 2.296(3) . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C4A C4A' 1.533(7) . ? C5A C6A 1.3900 . ? N1B C2B 1.3900 . ? N1B C6B 1.3900 . ? N1B Cd31 2.302(3) . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C4B C4B' 1.543(8) . ? C5B C6B 1.3900 . ? C4A' C5A' 1.534(9) . ? C5A' C4C' 1.535(8) 3_556 ? C4B' C5D' 1.545(9) 4_665 ? N1C C2C 1.3900 . ? N1C C6C 1.3900 . ? N1C Cd21 2.311(2) . ? C2C C3C 1.3900 . ? C3C C4C 1.3900 . ? C4C C5C 1.3900 . ? C4C C4C' 1.544(6) . ? C5C C6C 1.3900 . ? N1D C2D 1.3900 . ? N1D C6D 1.3900 . ? N1D Cd26 2.290(3) . ? C2D C3D 1.3900 . ? C3D C4D 1.3900 . ? C4D C5D 1.3900 . ? C4D C4D' 1.543(7) . ? C5D C6D 1.3900 . ? C4C' C5A' 1.535(8) 3_556 ? C4D' C5D' 1.537(12) . ? C5D' C4B' 1.544(9) 4_566 ? C1S0 C2S0 1.3900 . ? C1S0 C6S0 1.3900 . ? C1S0 S0S 1.815(9) . ? C2S0 C3S0 1.3900 . ? C3S0 C4S0 1.3900 . ? C4S0 C5S0 1.3900 . ? C5S0 C6S0 1.3900 . ? C1S1 C2S1 1.3900 . ? C1S1 C6S1 1.3900 . ? C1S1 S1S 1.756(6) . ? C2S1 C3S1 1.3900 . ? C3S1 C4S1 1.3900 . ? C4S1 C5S1 1.3900 . ? C5S1 C6S1 1.3900 . ? C1S2 C2S2 1.3900 . ? C1S2 C6S2 1.3900 . ? C1S2 S2S 1.735(8) . ? C2S2 C3S2 1.3900 . ? C3S2 C4S2 1.3900 . ? C4S2 C5S2 1.3900 . ? C5S2 C6S2 1.3900 . ? C1S3 C2S3 1.3900 . ? C1S3 C6S3 1.3900 . ? C1S3 S3S 1.896(14) . ? C2S3 C3S3 1.3900 . ? C3S3 C4S3 1.3900 . ? C4S3 C5S3 1.3900 . ? C5S3 C6S3 1.3900 . ? C1S4 C2S4 1.3900 . ? C1S4 C6S4 1.3900 . ? C1S4 S4S 1.94(2) . ? C2S4 C3S4 1.3900 . ? C3S4 C4S4 1.3900 . ? C4S4 C5S4 1.3900 . ? C5S4 C6S4 1.3900 . ? Cd1 S37 2.5059(14) . ? Cd1 S35 2.5080(13) . ? Cd1 S33 2.5160(14) . ? Cd1 S41 2.5426(13) . ? Cd2 S37 2.5046(13) . ? Cd2 S34 2.5064(13) . ? Cd2 S36 2.5182(14) . ? Cd2 S39 2.5538(14) . ? Cd3 S40 2.4747(15) . ? Cd3 S34 2.5369(13) . ? Cd3 S13 2.5749(16) . ? Cd3 S50 2.5845(15) . ? Cd4 S35 2.5109(13) . ? Cd4 S38 2.5125(13) . ? Cd4 S34 2.5169(14) . ? Cd4 S49 2.5439(14) . ? Cd5 S45 2.4682(15) . ? Cd5 S34 2.5294(13) . ? Cd5 S7 2.5686(15) . ? Cd5 S48 2.5940(15) . ? Cd6 S38 2.5128(14) . ? Cd6 S33 2.5194(13) . ? Cd6 S36 2.5225(15) . ? Cd6 S42 2.5463(14) . ? Cd7 S44 2.4748(16) . ? Cd7 S33 2.5395(15) . ? Cd7 S1 2.5694(16) . ? Cd7 S47 2.5710(15) . ? Cd8 S40 2.4749(15) . ? Cd8 S37 2.5461(14) . ? Cd8 S17 2.5587(15) . ? Cd8 S52 2.5727(17) . ? Cd9 S45 2.4845(16) . ? Cd9 S10 2.5550(16) . ? Cd9 S38 2.5594(13) . ? Cd9 S12 2.5614(15) . ? Cd10 S44 2.4759(15) . ? Cd10 S35 2.5364(14) . ? Cd10 S55 2.5664(15) . ? Cd10 S11 2.5741(15) . ? Cd11 S43 2.4681(16) . ? Cd11 S37 2.5365(14) . ? Cd11 S56 2.5395(16) . ? Cd11 S5 2.5585(17) . ? Cd12 S40 2.4718(16) . ? Cd12 S35 2.5362(13) . ? Cd12 S51 2.5648(15) . ? Cd12 S15 2.5751(15) . ? Cd13 S45 2.4763(16) . ? Cd13 S36 2.5445(14) . ? Cd13 S101 2.5448(19) . ? Cd13 S16 2.5768(17) . ? Cd14 S50 2.4925(17) . ? Cd14 S15 2.5318(15) . ? Cd14 S49 2.5404(14) . ? Cd14 S53 2.5814(15) . ? Cd15 S44 2.4711(15) . ? Cd15 S38 2.5428(15) . ? Cd15 S14 2.5534(16) . ? Cd15 S4 2.5785(16) . ? Cd16 S43 2.4691(16) . ? Cd16 S54 2.5526(17) . ? Cd16 S6 2.5606(17) . ? Cd16 S33 2.5612(15) . ? Cd17 S43 2.4690(15) . ? Cd17 S36 2.5410(14) . ? Cd17 S102 2.5633(18) . ? Cd17 S3 2.5702(17) . ? Cd18 S48 2.5076(15) . ? Cd18 S39 2.5207(14) . ? Cd18 S16 2.5376(16) . ? Cd18 S20 2.6011(16) . ? Cd19 S51 2.5001(16) . ? Cd19 S17 2.5393(18) . ? Cd19 S41 2.5442(14) . ? Cd19 S46 2.5803(15) . ? Cd20 S52 2.4929(17) . ? Cd20 S39 2.5447(15) . ? Cd20 S13 2.5482(16) . ? Cd20 S59 2.5573(17) . ? Cd21 S18 2.5043(16) . ? Cd21 S19 2.5085(15) . ? Cd21 S53 2.5206(16) . ? Cd22 S47 2.4975(16) . ? Cd22 S41 2.5331(15) . ? Cd22 S11 2.5466(16) . ? Cd22 S104 2.5479(17) . ? Cd23 S3 2.4932(17) . ? Cd23 S5 2.5107(18) . ? Cd23 S39 2.5461(14) . ? Cd23 S105 2.5680(18) . ? Cd24 S55 2.5118(15) . ? Cd24 S4 2.5183(16) . ? Cd24 S49 2.5743(15) . ? Cd24 S18 2.5864(15) . ? Cd25 S10 2.4905(15) . ? Cd25 S49 2.5335(13) . ? Cd25 S19 2.5463(15) . ? Cd25 S7 2.5545(16) . ? Cd26 S46 2.4993(17) . ? Cd26 S9 2.5008(16) . ? Cd26 S104 2.5239(19) . ? Cd27 S56 2.4933(17) . ? Cd27 S54 2.5160(18) . ? Cd27 S41 2.5532(15) . ? Cd27 S9 2.5665(14) . ? Cd28 S2 2.4981(18) . ? Cd28 S103 2.499(2) . ? Cd28 S106 2.505(2) . ? Cd29 S101 2.473(2) . ? Cd29 S42 2.5308(16) . ? Cd29 S102 2.546(2) . ? Cd29 S103 2.5797(19) . ? Cd30 S14 2.4826(18) . ? Cd30 S42 2.5357(16) . ? Cd30 S106 2.5668(17) .? Cd30 S12 2.5697(17) . ? Cd31 S105 2.5008(18) . ? Cd31 S59 2.5116(17) . ? Cd31 S20 2.5162(17) . ? Cd32 S6 2.502(2) . ? Cd32 S42 2.5356(15) . ? Cd32 S1 2.5512(18) . ? Cd32 S2 2.5725(17) . ? S1S S2S 2.019(5) . ? S3S S4S 2.043(9) . ? 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 C12 C11 C16 120.0 . . ? C12 C11 S2 113.3(5) . . ? C16 C11 S2 126.0(5) . . ? C11 C12 C13 120.0 . . ? C14 C13 C12 120.0 . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C11 120.0 . . ? C22 C21 C26 120.0 . . ? C22 C21 S7 122.8(3) . . ? C26 C21 S7 117.2(3) . . ? C23 C22 C21 120.0 . . ? C22 C23 C24 120.0 . . ? C25 C24 C23 120.0 . . ? C24 C25 C26 120.0 . . ? C25 C26 C21 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 S59 117.0(3) . . ? C36 C31 S59 123.0(3) . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C36 120.0 . . ? C35 C36 C31 120.0 . . ? C42 C41 C46 120.0 . . ? C42 C41 S52 119.1(7) . . ? C46 C41 S52 120.8(7) . . ? C43 C42 C41 120.0 . . ? C42 C43 C44 120.0 . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C45 C46 C41 120.0 . . ? C52 C51 C56 120.0 . . ? C52 C51 S5 123.4(4) . . ? C56 C51 S5 116.6(4) . . ? C51 C52 C53 120.0 . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C56 C55 C54 120.0 . . ? C55 C56 C51 120.0 . . ? C62 C61 C66 120.0 . . ? C62 C61 S56 124.0(3) . . ? C66 C61 S56 115.6(3) . . ? 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 . . ? C72 C71 C76 120.0 . . ? C72 C71 S54 121.2(5) . . ? C76 C71 S54 118.6(5) . . ? C71 C72 C73 120.0 . . ? C74 C73 C72 120.0 . . ? C73 C74 C75 120.0 . . ? C76 C75 C74 120.0 . . ? C75 C76 C71 120.0 . . ? C82 C81 C86 120.0 . . ? C82 C81 S9 117.5(3) . . ? C86 C81 S9 122.5(3) . . ? C81 C82 C83 120.0 . . ? C84 C83 C82 120.0 . . ? C85 C84 C83 120.0 . . ? C84 C85 C86 120.0 . . ? C85 C86 C81 120.0 . . ? C92 C91 C96 120.0 . . ? C92 C91 S16 118.1(3) . . ? C96 C91 S16 121.7(3) . . ? C91 C92 C93 120.0 . . ? C94 C93 C92 120.0 . . ? C93 C94 C95 120.0 . . ? C96 C95 C94 120.0 . . ? C95 C96 C91 120.0 . . ? C102 C101 C106 120.0 . . ? C102 C101 S48 121.2(2) . . ? C106 C101 S48 118.8(2) . . ? C101 C102 C103 120.0 . . ? C104 C103 C102 120.0 . . ? C105 C104 C103 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C106 C101 120.0 . . ? C112 C111 C116 120.0 . . ? C112 C111 S11 117.3(3) . . ? C116 C111 S11 122.6(3) . . ? C113 C112 C111 120.0 . . ? C112 C113 C114 120.0 . . ? C115 C114 C113 120.0 . . ? C114 C115 C116 120.0 . . ? C115 C116 C111 120.0 . . ? C122 C121 C126 120.0 . . ? C122 C121 S46 117.5(3) . . ? C126 C121 S46 122.3(3) . . ? C123 C122 C121 120.0 . . ? C124 C123 C122 120.0 . . ? C123 C124 C125 120.0 . . ? C126 C125 C124 120.0 . . ? C125 C126 C121 120.0 . . ? C132 C131 C136 120.0 . . ? C132 C131 S104 122.6(4) . . ? C136 C131 S104 117.4(4) . . ? C133 C132 C131 120.0 . . ? C134 C133 C132 120.0 . . ? C133 C134 C135 120.0 . . ? C134 C135 C136 120.0 . . ? C135 C136 C131 120.0 . . ? C142 C141 C146 120.0 . . ? C142 C141 S18 122.8(2) . . ? C146 C141 S18 117.2(2) . . ? C143 C142 C141 120.0 . . ? C142 C143 C144 120.0 . . ? C143 C144 C145 120.0 . . ? C146 C145 C144 120.0 . . ? C145 C146 C141 120.0 . . ? C152 C151 C156 120.0 . . ? C152 C151 S53 122.5(2) . . ? C156 C151 S53 117.5(2) . . ? C151 C152 C153 120.0 . . ? C154 C153 C152 120.0 . . ? C155 C154 C153 120.0 . . ? C154 C155 C156 120.0 . . ? C155 C156 C151 120.0 . . ? C162 C161 C166 120.0 . . ? C162 C161 S13 122.9(4) . . ? C166 C161 S13 117.1(4) . . ? C163 C162 C161 120.0 . . ? C162 C163 C164 120.0 . . ? C165 C164 C163 120.0 . . ? C164 C165 C166 120.0 . . ? C165 C166 C161 120.0 . . ? C172 C171 C176 120.0 . . ? C172 C171 S14 121.8(3) . . ? C176 C171 S14 118.1(3) . . ? C171 C172 C173 120.0 . . ? C172 C173 C174 120.0 . . ? C175 C174 C173 120.0 . . ? C174 C175 C176 120.0 . . ? C175 C176 C171 120.0 . . ? C182 C181 C186 120.0 . . ? C182 C181 S106 122.5(3) . . ? C186 C181 S106 117.5(3) . . ? C183 C182 C181 120.0 . . ? C182 C183 C184 120.0 . . ? C183 C184 C185 120.0 . . ? C186 C185 C184 120.0 . . ? C185 C186 C181 120.0 . . ? C192 C191 C196 120.0 . . ? C192 C191 S4 122.0(3) . . ? C196 C191 S4 117.9(3) . . ? C193 C192 C191 120.0 . . ? C192 C193 C194 120.0 . . ? C195 C194 C193 120.0 . . ? C194 C195 C196 120.0 . . ? C195 C196 C191 120.0 . . ? C202 C201 C206 120.0 . . ? C202 C201 S55 118.6(3) . . ? C206 C201 S55 121.2(3) . . ? C203 C202 C201 120.0 . . ? C204 C203 C202 120.0 . . ? C203 C204 C205 120.0 . . ? C206 C205 C204 120.0 . . ? C205 C206 C201 120.0 . . ? C212 C211 C216 120.0 . . ? C212 C211 S6 122.0(3) . . ? C216 C211 S6 118.0(3) . . ? C211 C212 C213 120.0 . . ? C214 C213 C212 120.0 . . ? C215 C214 C213 120.0 . . ? C214 C215 C216 120.0 . . ? C215 C216 C211 120.0 . . ? C222 C221 C226 120.0 . . ? C222 C221 S1 118.7(3) . . ? C226 C221 S1 121.3(3) . . ? C221 C222 C223 120.0 . . ? C224 C223 C222 120.0 . . ? C225 C224 C223 120.0 . . ? C224 C225 C226 120.0 . . ? C225 C226 C221 120.0 . . ? C232 C231 C236 120.0 . . ? C232 C231 S10 116.9(2) . . ? C236 C231 S10 123.1(2) . . ? C233 C232 C231 120.0 . . ? C232 C233 C234 120.0 . . ? C235 C234 C233 120.0 . . ? C236 C235 C234 120.0 . . ? C235 C236 C231 120.0 . . ? C242 C241 C246 120.0 . . ? C242 C241 S15 122.5(3) . . ? C246 C241 S15 117.5(3) . . ? C241 C242 C243 120.0 . . ? C244 C243 C242 120.0 . . ? C243 C244 C245 120.0 . . ? C246 C245 C244 120.0 . . ? C245 C246 C241 120.0 . . ? C252 C251 C256 120.0 . . ? C252 C251 S51 119.9(3) . . ? C256 C251 S51 119.9(3) . . ? C251 C252 C253 120.0 . . ? C252 C253 C254 120.0 . . ? C253 C254 C255 120.0 . . ? C256 C255 C254 120.0 . . ? C255 C256 C251 120.0 . . ? C262 C261 C266 120.0 . . ? C262 C261 S17 120.5(4) . . ? C266 C261 S17 119.2(4) . . ? C263 C262 C261 120.0 . . ? C262 C263 C264 120.0 . . ? C265 C264 C263 120.0 . . ? C266 C265 C264 120.0 . . ? C265 C266 C261 120.0 . . ? C272 C271 C276 120.0 . . ? C272 C271 S3 117.1(3) . . ? C276 C271 S3 122.8(3) . . ? C273 C272 C271 120.0 . . ? C272 C273 C274 120.0 . . ? C275 C274 C273 120.0 . . ? C274 C275 C276 120.0 . . ? C275 C276 C271 120.0 . . ? C282 C281 C286 120.0 . . ? C282 C281 S103 122.8(4) . . ? C286 C281 S103 117.2(4) . . ? C281 C282 C283 120.0 . . ? C282 C283 C284 120.0 . . ? C283 C284 C285 120.0 . . ? C286 C285 C284 120.0 . . ? C285 C286 C281 120.0 . . ? C292 C291 C296 120.0 . . ? C292 C291 S50 116.0(3) . . ? C296 C291 S50 124.0(3) . . ? C291 C292 C293 120.0 . . ? C294 C293 C292 120.0 . . ? C295 C294 C293 120.0 . . ? C294 C295 C296 120.0 . . ? C295 C296 C291 120.0 . . ? C302 C301 C306 120.0 . . ? C302 C301 S19 116.8(3) . . ? C306 C301 S19 123.1(3) . . ? C301 C302 C303 120.0 . . ? C302 C303 C304 120.0 . . ? C305 C304 C303 120.0 . . ? C304 C305 C306 120.0 . . ? C305 C306 C301 120.0 . . ? C312 C311 C316 120.0 . . ? C312 C311 S12 118.8(3) . . ? C316 C311 S12 120.9(3) . . ? C311 C312 C313 120.0 . . ? C312 C313 C314 120.0 . . ? C315 C314 C313 120.0 . . ? C316 C315 C314 120.0 . . ? C315 C316 C311 120.0 . . ? C322 C321 C326 120.0 . . ? C322 C321 S101 130.5(18) . . ? C326 C321 S101 106.5(17) . . ? C323 C322 C321 120.0 . . ? C323 C322 C324 50(4) . 3 ? C321 C322 C324 145(4) . 3 ? C323 C323 C324 71(5) 3 . ? C323 C323 C322 119(5) 3 . ? C324 C323 C322 120.0 . . ? C323 C323 C324 63(4) 3 3 ? C324 C323 C324 134(5) . 3 ? C322 C323 C324 84(4) . 3 ? C323 C324 C325 120.0 . . ? C323 C324 C323 46(4) . 3 ? C325 C324 C323 126(3) . 3 ? C323 C324 C322 80(4) . 3 ? C325 C324 C322 145(5) . 3 ? C323 C324 C322 46.3(19) 3 3 ? C326 C325 C324 120.0 . . ? C325 C326 C321 120.0 . . ? C332 C331 C336 120.0 . . ? C332 C331 S105 122.0(3) . . ? C336 C331 S105 117.9(3) . . ? C331 C332 C333 120.0 . . ? C334 C333 C332 120.0 . . ? C333 C334 C335 120.0 . . ? C334 C335 C336 120.0 . . ? C335 C336 C331 120.0 . . ? C342 C341 C346 120.0 . . ? C342 C341 S20 121.6(3) . . ? C346 C341 S20 118.1(3) . . ? C341 C342 C343 120.0 . . ? C344 C343 C342 120.0 . . ? C343 C344 C345 120.0 . . ? C346 C345 C344 120.0 . . ? C345 C346 C341 120.0 . . ? C352 C351 C356 120.0 . . ? C352 C351 S102 116.9(5) . . ? C356 C351 S102 123.0(5) . . ? C353 C352 C351 120.0 . . ? C354 C353 C352 120.0 . . ? C355 C354 C353 120.0 . . ? C354 C355 C356 120.0 . . ? C355 C356 C351 120.0 . . ? C362 C361 C366 120.0 . . ? C362 C361 S47 123.4(3) . . ? C366 C361 S47 116.6(3) . . ? C363 C362 C361 120.0 . . ? C362 C363 C364 120.0 . . ? C365 C364 C363 120.0 . . ? C364 C365 C366 120.0 . . ? C365 C366 C361 120.0 . . ? C2A N1A C6A 120.0 . . ? C2A N1A Cd28 118.91(19) . . ? C6A N1A Cd28 120.93(19) . . ? C3A C2A N1A 120.0 . . ? C4A C3A C2A 120.0 . . ? C5A C4A C3A 120.0 . . ? C5A C4A C4A' 119.6(4) . . ? C3A C4A C4A' 120.3(4) . . ? C4A C5A C6A 120.0 . . ? C5A C6A N1A 120.0 . . ? C2B N1B C6B 120.0 . . ? C2B N1B Cd31 116.3(2) . . ? C6B N1B Cd31 122.9(2) . . ? C3B C2B N1B 120.0 . . ? C2B C3B C4B 120.0 . . ? C5B C4B C3B 120.0 . . ? C5B C4B C4B' 121.6(4) . . ? C3B C4B C4B' 118.4(4) . . ? C4B C5B C6B 120.0 . . ? C5B C6B N1B 120.0 . . ? C4A C4A' C5A' 114.2(6) . . ? C4A' C5A' C4C' 111.2(6) . 3_556 ? C4B C4B' C5D' 111.0(6) . 4_665 ? C2C N1C C6C 120.0 . . ? C2C N1C Cd21 118.92(18) . . ? C6C N1C Cd21 120.61(18) . . ? C3C C2C N1C 120.0 . . ? C4C C3C C2C 120.0 . . ? C3C C4C C5C 120.0 . . ? C3C C4C C4C' 119.0(4) . . ? C5C C4C C4C' 120.9(4) . . ? C6C C5C C4C 120.0 . . ? C5C C6C N1C 120.0 . . ? C2D N1D C6D 120.0 . . ? C2D N1D Cd26 120.2(2) . . ? C6D N1D Cd26 119.6(2) . . ? N1D C2D C3D 120.0 . . ? C4D C3D C2D 120.0 . . ? C5D C4D C3D 120.0 . . ? C5D C4D C4D' 120.2(5) . . ? C3D C4D C4D' 119.8(5) . . ? C4D C5D C6D 120.0 . . ? C5D C6D N1D 120.0 . . ? C5A' C4C' C4C 111.3(5) 3_556 . ? C5D' C4D' C4D 111.9(6) . . ? C4D' C5D' C4B' 112.4(7) . 4_566 ? C2S0 C1S0 C6S0 120.0 . . ? C2S0 C1S0 S0S 119.8(8) . . ? C6S0 C1S0 S0S 120.2(8) . . ? C3S0 C2S0 C1S0 120.0 . . ? C2S0 C3S0 C4S0 120.0 . . ? C5S0 C4S0 C3S0 120.0 . . ? C6S0 C5S0 C4S0 120.0 . . ? C5S0 C6S0 C1S0 120.0 . . ? C2S1 C1S1 C6S1 120.0 . . ? C2S1 C1S1 S1S 124.4(5) . . ? C6S1 C1S1 S1S 115.6(5) . . ? C1S1 C2S1 C3S1 120.0 . . ? C2S1 C3S1 C4S1 120.0 . . ? C5S1 C4S1 C3S1 120.0 . . ? C6S1 C5S1 C4S1 120.0 . . ? C5S1 C6S1 C1S1 120.0 . . ? C2S2 C1S2 C6S2 120.0 . . ? C2S2 C1S2 S2S 121.2(8) . . ? C6S2 C1S2 S2S 118.8(8) . . ? C3S2 C2S2 C1S2 120.0 . . ? C2S2 C3S2 C4S2 120.0 . . ? C5S2 C4S2 C3S2 120.0 . . ? C6S2 C5S2 C4S2 120.0 . . ? C5S2 C6S2 C1S2 120.0 . . ? C2S3 C1S3 C6S3 120.0 . . ? C2S3 C1S3 S3S 121.0(9) . . ? C6S3 C1S3 S3S 117.6(9) . . ? C1S3 C2S3 C3S3 120.0 . . ? C4S3 C3S3 C2S3 120.0 . . ? C3S3 C4S3 C5S3 120.0 . . ? C6S3 C5S3 C4S3 120.0 . . ? C5S3 C6S3 C1S3 120.0 . . ? C2S4 C1S4 C6S4 120.0 . . ? C2S4 C1S4 S4S 137(2) . . ? C6S4 C1S4 S4S 102(2) . . ? C1S4 C2S4 C3S4 120.0 . . ? C4S4 C3S4 C2S4 120.0 . . ? C3S4 C4S4 C5S4 120.0 . . ? C6S4 C5S4 C4S4 120.0 . . ? C5S4 C6S4 C1S4 120.0 . . ? S37 Cd1 S35 110.03(4) . . ? S37 Cd1 S33 113.13(5) . . ? S35 Cd1 S33 109.42(5) . . ? S37 Cd1 S41 105.12(5) . . ? S35 Cd1 S41 110.13(4) . . ? S33 Cd1 S41 108.92(4) . . ? S37 Cd2 S34 109.68(4) . . ? S37 Cd2 S36 112.50(4) . . ? S34 Cd2 S36 111.10(5) . . ? S37 Cd2 S39 108.98(5) . . ? S34 Cd2 S39 107.22(4) . . ? S36 Cd2 S39 107.18(5) . . ? S40 Cd3 S34 117.34(5) . . ? S40 Cd3 S13 116.91(5) . . ? S34 Cd3 S13 96.16(5) . . ? S40 Cd3 S50 110.94(5) . . ? S34 Cd3 S50 109.41(5) . . ? S13 Cd3 S50 104.60(5) . . ? S35 Cd4 S38 111.21(4) . . ? S35 Cd4 S34 109.56(4) . . ? S38 Cd4 S34 109.43(5) . . ? S35 Cd4 S49 108.35(4) . . ? S38 Cd4 S49 107.66(5) . . ? S34 Cd4 S49 110.61(4) . . ? S45 Cd5 S34 118.41(5) . . ? S45 Cd5 S7 117.92(5) . . ? S34 Cd5 S7 91.10(4) . . ? S45 Cd5 S48 108.50(5) . . ? S34 Cd5 S48 113.69(5) . . ? S7 Cd5 S48 105.95(5) . . ? S38 Cd6 S33 113.40(5) . . ? S38 Cd6 S36 110.25(5) . . ? S33 Cd6 S36 111.34(5) . . ? S38 Cd6 S42 104.93(5) . . ? S33 Cd6 S42 107.21(5) . . ? S36 Cd6 S42 109.40(5) . . ? S44 Cd7 S33 122.36(5) . . ? S44 Cd7 S1 106.17(5) . . ? S33 Cd7 S1 101.32(5) . . ? S44 Cd7 S47 114.67(5) . . ? S33 Cd7 S47 101.08(5) . . ? S1 Cd7 S47 110.28(5) . . ? S40 Cd8 S37 113.71(5) . . ? S40 Cd8 S17 115.49(5) . . ? S37 Cd8 S17 101.79(5) . . ? S40 Cd8 S52 113.47(5) . . ? S37 Cd8 S52 104.97(5) . . ? S17 Cd8 S52 106.20(6) . . ? S45 Cd9 S10 113.27(5) . . ? S45 Cd9 S38 117.52(5) . . ? S10 Cd9 S38 99.29(5) . . ? S45 Cd9 S12 110.78(5) . . ? S10 Cd9 S12 110.23(5) . . ? S38 Cd9 S12 104.94(5) . . ? S44 Cd10 S35 113.30(5) . . ? S44 Cd10 S55 111.67(5) . . ? S35 Cd10 S55 111.58(5) . . ? S44 Cd10 S11 119.03(5) . . ? S35 Cd10 S11 93.75(5) . . ? S55 Cd10 S11 106.16(5) . . ? S43 Cd11 S37 117.08(5) . . ? S43 Cd11 S56 114.49(5) . . ? S37 Cd11 S56 106.95(5) . . ? S43 Cd11 S5 118.84(6) . . ? S37 Cd11 S5 94.37(5) . . ? S56 Cd11 S5 102.42(5) . . ? S40 Cd12 S35 116.96(5) . . ? S40 Cd12 S51 110.42(5) . . ? S35 Cd12 S51 110.37(5) . . ? S40 Cd12 S15 117.95(5) . . ? S35 Cd12 S15 93.62(4) . . ? S51 Cd12 S15 106.12(5) . . ? S45 Cd13 S36 116.80(5) . . ? S45 Cd13 S101 109.11(8) . . ? S36 Cd13 S101 107.74(6) . . ? S45 Cd13 S16 113.71(5) . . ? S36 Cd13 S16 101.78(5) . . ? S101 Cd13 S16 107.07(8) . . ? S50 Cd14 S15 119.39(5) . . ? S50 Cd14 S49 120.71(5) . . ? S15 Cd14 S49 88.70(5) . . ? S50 Cd14 S53 109.55(5) . . ? S15 Cd14 S53 107.95(5) . . ? S49 Cd14 S53 108.57(5) . . ? S44 Cd15 S38 117.36(5) . . ? S44 Cd15 S14 122.80(5) . . ? S38 Cd15 S14 101.49(5) . . ? S44 Cd15 S4 112.00(5) . . ? S38 Cd15 S4 106.04(5) . . ? S14 Cd15 S4 93.72(5) . . ? S43 Cd16 S54 112.60(6) . . ? S43 Cd16 S6 109.62(6) . . ? S54 Cd16 S6 108.27(6) . . ? S43 Cd16 S33 113.66(5) . . ? S54 Cd16 S33 102.47(6) . . ? S6 Cd16 S33 109.92(6) . . ? S43 Cd17 S36 116.96(5) . . ? S43 Cd17 S102 105.27(6) . . ? S36 Cd17 S102 101.82(6) . . ? S43 Cd17 S3 112.26(6) . . ? S36 Cd17 S3 104.10(5) . . ? S102 Cd17 S3 116.44(6) . . ? S48 Cd18 S39 119.06(5) . . ? S48 Cd18 S16 119.37(5) . . ? S39 Cd18 S16 95.31(5) . . ? S48 Cd18 S20 111.80(5) . . ? S39 Cd18 S20 107.38(5) . . ? S16 Cd18 S20 101.46(5) . . ? S51 Cd19 S17 121.61(5) . . ? S51 Cd19 S41 121.24(5) . . ? S17 Cd19 S41 93.41(5) . . ? S51 Cd19 S46 110.66(5) . . ? S17 Cd19 S46 100.42(6) . . ? S41 Cd19 S46 106.44(5) . . ? S52 Cd20 S39 119.31(5) . . ? S52 Cd20 S13 124.40(6) . . ? S39 Cd20 S13 94.68(5) . . ? S52 Cd20 S59 108.27(6) . . ? S39 Cd20 S59 104.38(5) . . ? S13 Cd20 S59 103.16(5) . . ? N1C Cd21 S18 106.51(10) . . ? N1C Cd21 S19 87.81(10) . . ? S18 Cd21 S19 124.92(5) . . ? N1C Cd21 S53 105.12(10) . . ? S18 Cd21 S53 108.21(5) . . ? S19 Cd21 S53 118.94(6) . . ? S47 Cd22 S41 119.60(5) . . ? S47 Cd22 S11 118.52(5) . . ? S41 Cd22 S11 93.25(5) . . ? S47 Cd22 S104 111.58(6) . . ? S41 Cd22 S104 106.63(5) . . ? S11 Cd22 S104 105.00(6) . . ? S3 Cd23 S5 125.20(5) . . ? S3 Cd23 S39 118.40(5) . . ? S5 Cd23 S39 92.62(5) . . ? S3 Cd23 S105 109.59(6) . . ? S5 Cd23 S105 100.06(6) . . ? S39 Cd23 S105 108.42(5) . . ? S55 Cd24 S4 124.67(5) . . ? S55 Cd24 S49 118.61(5) . . ? S4 Cd24 S49 90.37(5) . . ? S55 Cd24 S18 113.40(5) . . ? S4 Cd24 S18 100.81(5) . . ? S49 Cd24 S18 105.14(5) . . ? S10 Cd25 S49 116.83(5) . . ? S10 Cd25 S19 109.03(5) . . ? S49 Cd25 S19 107.32(5) . . ? S10 Cd25 S7 126.93(5) . . ? S49 Cd25 S7 92.69(5) . . ? S19 Cd25 S7 101.59(5) . . ? N1D Cd26 S46 104.61(12) . . ? N1D Cd26 S9 99.01(12) . . ? S46 Cd26 S9 121.22(6) . . ? N1D Cd26 S104 95.38(14) . . ? S46 Cd26 S104 112.90(7) . . ? S9 Cd26 S104 117.44(6) . . ? S56 Cd27 S54 127.66(6) . . ? S56 Cd27 S41 113.94(5) . . ? S54 Cd27 S41 96.88(6) . . ? S56 Cd27 S9 108.26(5) . . ? S54 Cd27 S9 100.70(5) . . ? S41 Cd27 S9 107.36(5) . . ? N1A Cd28 S2 98.92(10) . . ? N1A Cd28 S103 102.52(11) . . ? S2 Cd28 S103 116.69(9) . . ? N1A Cd28 S106 97.51(12) . . ? S2 Cd28 S106 112.89(7) . . ? S103 Cd28 S106 122.03(8) . . ? S101 Cd29 S42 123.70(7) . . ? S101 Cd29 S102 118.57(8) . . ? S42 Cd29 S102 90.80(6) . . ? S101 Cd29 S103 107.02(7) . . ? S42 Cd29 S103 109.28(6) . . ? S102 Cd29 S103 105.70(8) . . ? S14 Cd30 S42 131.98(5) . . ? S14 Cd30 S106 112.64(7) . . ? S42 Cd30 S106 106.78(6) . . ? S14 Cd30 S12 103.36(6) . . ? S42 Cd30 S12 91.68(5) . . ? S106 Cd30 S12 104.75(6) . . ? N1B Cd31 S105 99.36(10) . . ? N1B Cd31 S59 90.80(11) . . ? S105 Cd31 S59 119.58(6) . . ? N1B Cd31 S20 109.55(10) . . ? S105 Cd31 S20 118.52(6) . . ? S59 Cd31 S20 113.10(5) . . ? S6 Cd32 S42 124.70(6) . . ? S6 Cd32 S1 122.24(6) . . ? S42 Cd32 S1 88.81(5) . . ? S6 Cd32 S2 107.81(6) . . ? S42 Cd32 S2 105.69(5) . . ? S1 Cd32 S2 104.84(7) . . ? C221 S1 Cd32 115.89(19) . . ? C221 S1 Cd7 103.64(17) . . ? Cd32 S1 Cd7 110.30(6) . . ? C11 S2 Cd28 105.2(3) . . ? C11 S2 Cd32 110.6(2) . . ? Cd28 S2 Cd32 100.45(6) . . ? C271 S3 Cd23 100.7(2) . . ? C271 S3 Cd17 107.50(18) . . ? Cd23 S3 Cd17 101.31(6) . . ? C191 S4 Cd24 112.96(17) . . ? C191 S4 Cd15 96.77(18) . . ? Cd24 S4 Cd15 105.43(6) . . ? C51 S5 Cd23 113.6(2) . . ? C51 S5 Cd11 110.8(2) . . ? Cd23 S5 Cd11 105.81(6) . . ? C211 S6 Cd32 101.0(2) . . ? C211 S6 Cd16 105.8(2) . . ? Cd32 S6 Cd16 102.67(6) . . ? C21 S7 Cd25 114.35(15) . . ? C21 S7 Cd5 109.39(16) . . ? Cd25 S7 Cd5 106.10(5) . . ? C81 S9 Cd26 106.59(19) . . ? C81 S9 Cd27 104.03(18) . . ? Cd26 S9 Cd27 98.46(5) . . ? C231 S10 Cd25 100.70(15) . . ? C231 S10 Cd9 107.44(16) . . ? Cd25 S10 Cd9 102.44(5) . . ? C111 S11 Cd22 112.72(16) . . ? C111 S11 Cd10 112.05(17) . . ? Cd22 S11 Cd10 110.34(6) . . ? C311 S12 Cd9 107.06(17) . . ? C311 S12 Cd30 110.20(17) . . ? Cd9 S12 Cd30 106.78(6) . . ? C161 S13 Cd20 109.9(2) . . ? C161 S13 Cd3 102.8(2) . . ? Cd20 S13 Cd3 104.87(5) . . ? C171 S14 Cd30 108.2(2) . . ? C171 S14 Cd15 111.87(17) . . ? Cd30 S14 Cd15 104.59(6) . . ? C241 S15 Cd14 115.55(15) . . ? C241 S15 Cd12 106.18(17) . . ? Cd14 S15 Cd12 110.18(6) . . ? C91 S16 Cd18 111.46(19) . . ? C91 S16 Cd13 107.96(18) . . ? Cd18 S16 Cd13 106.16(6) . . ? C261 S17 Cd19 109.7(2) . . ? C261 S17 Cd8 108.3(2) . . ? Cd19 S17 Cd8 104.81(6) . . ? C141 S18 Cd21 97.06(17) . . ? C141 S18 Cd24 110.14(14) . . ? Cd21 S18 Cd24 100.00(5) . . ? C301 S19 Cd21 101.72(16) . . ? C301 S19 Cd25 107.11(15) . . ? Cd21 S19 Cd25 98.91(5) . . ? C341 S20 Cd31 95.16(16) . . ? C341 S20 Cd18 110.70(16) . . ? Cd31 S20 Cd18 97.96(5) . . ? Cd1 S33 Cd6 105.29(5) . . ? Cd1 S33 Cd7 107.92(5) . . ? Cd6 S33 Cd7 104.55(5) . . ? Cd1 S33 Cd16 107.39(5) . . ? Cd6 S33 Cd16 111.37(5) . . ? Cd7 S33 Cd16 119.44(5) . . ? Cd2 S34 Cd4 107.61(5) . . ? Cd2 S34 Cd5 107.20(5) . . ? Cd4 S34 Cd5 109.50(5) . . ? Cd2 S34 Cd3 108.58(5) . . ? Cd4 S34 Cd3 108.33(5) . . ? Cd5 S34 Cd3 115.36(5) . . ? Cd1 S35 Cd4 108.39(5) . . ? Cd1 S35 Cd12 108.54(5) . . ? Cd4 S35 Cd12 107.77(5) . . ? Cd1 S35 Cd10 111.51(5) . . ? Cd4 S35 Cd10 109.66(5) . . ? Cd12 S35 Cd10 110.86(5) . . ? Cd2 S36 Cd6 105.27(5) . . ? Cd2 S36 Cd17 110.24(5) . . ? Cd6 S36 Cd17 106.09(5) . . ? Cd2 S36 Cd13 107.18(5) . . ? Cd6 S36 Cd13 111.64(5) . . ? Cd17 S36 Cd13 115.93(5) . . ? Cd2 S37 Cd1 106.12(5) . . ? Cd2 S37 Cd11 107.05(5) . . ? Cd1 S37 Cd11 107.45(5) . . ? Cd2 S37 Cd8 112.83(5) . . ? Cd1 S37 Cd8 108.70(5) . . ? Cd11 S37 Cd8 114.25(5) . . ? Cd4 S38 Cd6 106.01(5) . . ? Cd4 S38 Cd15 102.58(5) . . ? Cd6 S38 Cd15 112.41(5) . . ? Cd4 S38 Cd9 112.60(5) . . ? Cd6 S38 Cd9 105.95(5) . . ? Cd15 S38 Cd9 116.91(5) . . ? Cd18 S39 Cd20 112.56(5) . . ? Cd18 S39 Cd23 112.55(5) . . ? Cd20 S39 Cd23 112.51(5) . . ? Cd18 S39 Cd2 110.51(5) . . ? Cd20 S39 Cd2 104.17(5) . . ? Cd23 S39 Cd2 103.84(5) . . ? Cd12 S40 Cd3 103.36(6) . . ? Cd12 S40 Cd8 105.23(5) . . ? Cd3 S40 Cd8 106.31(6) . . ? Cd22 S41 Cd1 103.49(5) . . ? Cd22 S41 Cd19 108.92(5) . . ? Cd1 S41 Cd19 107.68(5) . . ? Cd22 S41 Cd27 112.02(5) . . ? Cd1 S41 Cd27 107.34(5) . . ? Cd19 S41 Cd27 116.49(5) . . ? Cd29 S42 Cd32 109.81(6) . . ? Cd29 S42 Cd30 112.68(6) . . ? Cd32 S42 Cd30 114.25(6) . . ? Cd29 S42 Cd6 105.05(6) . . ? Cd32 S42 Cd6 105.78(5) . . ? Cd30 S42 Cd6 108.62(5) . . ? Cd11 S43 Cd17 105.65(5) . . ? Cd11 S43 Cd16 107.33(6) . . ? Cd17 S43 Cd16 104.64(6) . . ? Cd15 S44 Cd7 103.77(5) . . ? Cd15 S44 Cd10 105.87(6) . . ? Cd7 S44 Cd10 102.47(5) . . ? Cd5 S45 Cd13 103.47(6) . . ? Cd5 S45 Cd9 106.41(5) . . ? Cd13 S45 Cd9 101.37(5) . . ? C121 S46 Cd26 100.4(2) . . ? C121 S46 Cd19 109.84(18) . . ? Cd26 S46 Cd19 99.06(5) . . ? C361 S47 Cd22 98.17(18) . . ? C361 S47 Cd7 111.02(18) . . ? Cd22 S47 Cd7 103.20(5) . . ? C101 S48 Cd18 101.16(14) . . ? C101 S48 Cd5 99.88(14) . . ? Cd18 S48 Cd5 98.50(5) . . ? Cd25 S49 Cd14 110.68(5) . . ? Cd25 S49 Cd4 101.85(5) . . ? Cd14 S49 Cd4 107.09(5) . . ? Cd25 S49 Cd24 118.19(5) . . ? Cd14 S49 Cd24 108.04(5) . . ? Cd4 S49 Cd24 110.41(5) . . ? C291 S50 Cd14 98.4(2) . . ? C291 S50 Cd3 109.93(17) . . ? Cd14 S50 Cd3 102.43(5) . . ? C251 S51 Cd19 102.4(2) . . ? C251 S51 Cd12 103.16(18) . . ? Cd19 S51 Cd12 99.34(5) . . ? C41 S52 Cd20 102.7(3) . . ? C41 S52 Cd8 110.4(3) . . ? Cd20 S52 Cd8 100.83(6) . . ? C151 S53 Cd21 101.45(16) . . ? C151 S53 Cd14 104.85(15) . . ? Cd21 S53 Cd14 96.49(5) . . ? C71 S54 Cd27 103.8(3) . . ? C71 S54 Cd16 110.6(3) . . ? Cd27 S54 Cd16 105.22(6) . . ? C201 S55 Cd24 105.78(19) . . ? C201 S55 Cd10 105.81(17) . . ? Cd24 S55 Cd10 98.59(5) . . ? C61 S56 Cd27 110.1(2) . . ? C61 S56 Cd11 103.38(19) . . ? Cd27 S56 Cd11 96.96(6) . . ? C31 S59 Cd31 102.27(18) . . ? C31 S59 Cd20 107.04(17) . . ? Cd31 S59 Cd20 101.43(6) . . ? C321 S101 Cd29 110.2(8) . . ? C321 S101 Cd13 113.5(8) . . ? Cd29 S101 Cd13 106.17(7) . . ? C351 S102 Cd29 111.0(3) . . ? C351 S102 Cd17 108.8(3) . . ? Cd29 S102 Cd17 109.89(7) . . ? C281 S103 Cd28 103.8(3) . . ? C281 S103 Cd29 106.3(2) . . ? Cd28 S103 Cd29 96.85(7) . . ? C131 S104 Cd26 100.6(2) . . ? C131 S104 Cd22 108.07(19) . . ? Cd26 S104 Cd22 99.60(6) . . ? C331 S105 Cd31 107.4(2) . . ? C331 S105 Cd23 105.1(2) . . ? Cd31 S105 Cd23 97.57(6) . . ? C181 S106 Cd28 98.9(2) . . ? C181 S106 Cd30 114.45(19) . . ? Cd28 S106 Cd30 99.41(7) . . ? C1S1 S1S S2S 105.7(3) . . ? C1S2 S2S S1S 106.4(4) . . ? C1S3 S3S S4S 112.8(5) . . ? C1S4 S4S S3S 98.3(11) . . ? _diffrn_measured_fraction_theta_max 0.864 _diffrn_reflns_theta_full 33.31 _diffrn_measured_fraction_theta_full 0.864 _refine_diff_density_max 3.121 _refine_diff_density_min -2.299 _refine_diff_density_rms 0.192 data_COV-7CdS-BPEA _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common COV-7CdS-BPEA _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C240 H204 Cd32 N4 S50' _chemical_formula_weight 8343.87 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' 'Cd' 'Cd' -0.8075 1.2024 '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 22.6957(4) _cell_length_b 21.8142(4) _cell_length_c 57.6612(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.2450(10) _cell_angle_gamma 90.00 _cell_volume 28501.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 762 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 18.3 _exptl_crystal_description 'Fragment of prism' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.944 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 16032 _exptl_absorpt_coefficient_mu 2.741 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6101 _exptl_absorpt_correction_T_max 0.7711 _exptl_absorpt_process_details 'SADABS (Sheldrick,1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX II diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 'Not measured' _diffrn_reflns_number 231250 _diffrn_reflns_av_R_equivalents 0.0844 _diffrn_reflns_av_sigmaI/netI 0.0725 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -67 _diffrn_reflns_limit_l_max 68 _diffrn_reflns_theta_min 0.71 _diffrn_reflns_theta_max 24.84 _reflns_number_total 49168 _reflns_number_gt 34209 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0743P)^2^+116.2204P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 49168 _refine_ls_number_parameters 2191 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0863 _refine_ls_R_factor_gt 0.0543 _refine_ls_wR_factor_ref 0.1536 _refine_ls_wR_factor_gt 0.1386 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.012 _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 C11 C 0.38003(5) 0.47394(5) 0.987731(17) 0.041(3) Uani 1 1 d G . . C12 C 0.40296(5) 0.53206(5) 0.992293(18) 0.053(4) Uani 1 1 d G . . C13 C 0.44111(5) 0.54173(5) 1.011663(19) 0.072(5) Uani 1 1 d G . . C14 C 0.45632(5) 0.49327(6) 1.026471(18) 0.100(7) Uani 1 1 d G . . C15 C 0.43339(5) 0.43515(6) 1.021909(16) 0.096(7) Uani 1 1 d G . . C16 C 0.39524(5) 0.42548(5) 1.002539(16) 0.075(5) Uani 1 1 d G . . C21 C 0.45054(4) 0.28662(5) 0.989275(15) 0.032(3) Uani 1 1 d G . . C22 C 0.40184(5) 0.25796(5) 0.998307(14) 0.048(4) Uani 1 1 d G . . C23 C 0.40593(5) 0.23975(6) 1.022067(14) 0.066(5) Uani 1 1 d G . . C24 C 0.45401(5) 0.25072(6) 1.035754(15) 0.069(5) Uani 1 1 d G . . C25 C 0.50244(5) 0.27641(6) 1.026792(16) 0.078(6) Uani 1 1 d G . . C26 C 0.50238(5) 0.29604(5) 1.003352(16) 0.055(4) Uani 1 1 d G . . C31 C 0.59930(4) 0.21008(5) 0.965984(18) 0.023(2) Uani 1 1 d G . . C32 C 0.60404(4) 0.26795(5) 0.955496(18) 0.029(2) Uani 1 1 d G . . C33 C 0.65137(4) 0.30741(6) 0.962993(19) 0.041(3) Uani 1 1 d G . . C34 C 0.69317(4) 0.28836(6) 0.98070(2) 0.043(3) Uani 1 1 d G . . C35 C 0.68623(4) 0.23172(6) 0.99095(2) 0.040(3) Uani 1 1 d G . . C36 C 0.63984(4) 0.19089(6) 0.983822(19) 0.031(3) Uani 1 1 d G . . C41 C 0.65828(4) 0.17651(6) 0.87302(2) 0.025(2) Uani 1 1 d G . . C42 C 0.71852(4) 0.16603(6) 0.87355(2) 0.033(3) Uani 1 1 d G . . C43 C 0.74222(4) 0.12714(6) 0.85740(2) 0.043(3) Uani 1 1 d G . . C44 C 0.70493(4) 0.09600(6) 0.84085(2) 0.037(3) Uani 1 1 d G . . C45 C 0.64496(4) 0.10880(6) 0.84004(2) 0.039(3) Uani 1 1 d G . . C46 C 0.62049(4) 0.14822(5) 0.855982(19) 0.033(3) Uani 1 1 d G . . C51 C 0.53033(4) -0.00338(5) 0.91441(2) 0.025(2) Uani 1 1 d G . . C52 C 0.49564(4) 0.00962(5) 0.932998(19) 0.031(3) Uani 1 1 d G . . C53 C 0.48424(5) -0.03869(5) 0.94833(2) 0.035(3) Uani 1 1 d G . . C54 C 0.50770(5) -0.09622(5) 0.94568(2) 0.039(3) Uani 1 1 d G . . C55 C 0.54222(5) -0.10883(5) 0.92676(2) 0.058(4) Uani 1 1 d G . . C56 C 0.55205(5) -0.06157(5) 0.91083(2) 0.045(3) Uani 1 1 d G . . C61 C 0.37632(4) 0.07790(4) 0.961756(16) 0.024(2) Uani 1 1 d G . . C62 C 0.40946(5) 0.08839(5) 0.982354(16) 0.031(3) Uani 1 1 d G . . C63 C 0.41100(5) 0.04362(5) 0.999994(17) 0.046(3) Uani 1 1 d G . . C64 C 0.37815(5) -0.00954(5) 0.997355(18) 0.043(3) Uani 1 1 d G . . C65 C 0.34390(5) -0.01941(5) 0.976847(18) 0.040(3) Uani 1 1 d G . . C66 C 0.34229(5) 0.02425(4) 0.958857(17) 0.029(2) Uani 1 1 d G . . C71 C 0.58311(4) 0.42103(5) 0.904368(19) 0.033(3) Uani 1 1 d G . . C72 C 0.59952(4) 0.45815(5) 0.92324(2) 0.117(8) Uani 1 1 d G . . C73 C 0.64237(4) 0.50304(5) 0.92114(2) 0.088(6) Uani 1 1 d G . . C74 C 0.66881(4) 0.51078(6) 0.90017(2) 0.114(8) Uani 1 1 d G . . C75 C 0.65240(4) 0.47366(5) 0.88130(2) 0.256(18) Uiso 1 1 d G . . C76 C 0.60955(4) 0.42877(5) 0.88341(2) 0.199(13) Uiso 1 1 d G . . C81 C 0.58668(4) 0.34381(5) 0.831126(18) 0.028(2) Uani 1 1 d G . . C82 C 0.57645(4) 0.39909(5) 0.819237(19) 0.037(3) Uani 1 1 d G . . C83 C 0.62304(4) 0.43820(6) 0.81436(2) 0.052(4) Uani 1 1 d G . . C84 C 0.68045(4) 0.42079(6) 0.82166(2) 0.061(4) Uani 1 1 d G . . C85 C 0.69161(4) 0.36644(6) 0.83396(2) 0.062(4) Uani 1 1 d G . . C86 C 0.64488(4) 0.32684(6) 0.83874(2) 0.046(3) Uani 1 1 d G . . C91 C 0.48654(4) 0.08102(5) 0.822308(17) 0.029(2) Uani 1 1 d G . . C92 C 0.50256(4) 0.09382(5) 0.799437(18) 0.040(3) Uani 1 1 d G . . C93 C 0.52617(5) 0.04558(6) 0.786065(19) 0.048(3) Uani 1 1 d G . . C94 C 0.53666(5) -0.01186(6) 0.79544(2) 0.046(3) Uani 1 1 d G . . C95 C 0.52186(5) -0.02394(5) 0.81846(2) 0.042(3) Uani 1 1 d G . . C96 C 0.49568(4) 0.02238(5) 0.831517(19) 0.033(3) Uani 1 1 d G . . C101 C 0.37888(5) -0.02312(4) 0.868384(18) 0.034(3) Uani 1 1 d G . . C102 C 0.35168(5) -0.02875(4) 0.846455(18) 0.042(3) Uani 1 1 d G . . C103 C 0.36761(5) -0.07788(4) 0.83236(2) 0.052(3) Uani 1 1 d G . . C104 C 0.41157(5) -0.11914(4) 0.84015(2) 0.056(4) Uani 1 1 d G . . C105 C 0.43831(5) -0.11299(4) 0.86157(2) 0.050(3) Uani 1 1 d G . . C106 C 0.42301(5) -0.06507(4) 0.87644(2) 0.039(3) Uani 1 1 d G . . C111 C 0.46894(5) 0.59125(4) 0.90367(2) 0.042(3) Uani 1 1 d G . . C112 C 0.47618(5) 0.59325(4) 0.88012(2) 0.209(18) Uani 1 1 d G . . C113 C 0.49781(5) 0.64665(5) 0.86941(2) 0.188(16) Uani 1 1 d G . . C114 C 0.51853(6) 0.69316(5) 0.88270(2) 0.124(9) Uani 1 1 d G . . C115 C 0.51731(6) 0.68811(5) 0.90440(2) 0.49(5) Uani 1 1 d G . . C116 C 0.48142(5) 0.64004(4) 0.91450(2) 0.219(19) Uani 1 1 d G . . C121 C 0.47634(5) 0.35742(6) 0.772832(16) 0.030(3) Uani 1 1 d G . . C122 C 0.48848(5) 0.41230(6) 0.761062(17) 0.036(3) Uani 1 1 d G . . C123 C 0.54195(5) 0.41624(6) 0.750769(18) 0.051(3) Uani 1 1 d G . . C124 C 0.58247(5) 0.36758(7) 0.751186(19) 0.050(3) Uani 1 1 d G . . C125 C 0.56844(5) 0.31336(6) 0.763136(18) 0.043(3) Uani 1 1 d G . . C126 C 0.51472(5) 0.30800(6) 0.773629(17) 0.033(3) Uani 1 1 d G . . C131 C 0.35917(5) 0.12199(5) 0.764316(15) 0.027(2) Uani 1 1 d G . . C132 C 0.35118(5) 0.12082(6) 0.739557(15) 0.043(3) Uani 1 1 d G . . C133 C 0.33894(5) 0.06420(6) 0.728746(16) 0.051(4) Uani 1 1 d G . . C134 C 0.33473(5) 0.01049(6) 0.741546(17) 0.055(4) Uani 1 1 d G . . C135 C 0.34329(5) 0.01128(5) 0.765535(17) 0.047(3) Uani 1 1 d G . . C136 C 0.35572(5) 0.06764(5) 0.777106(16) 0.038(3) Uani 1 1 d G . . C141 C 0.18049(5) -0.02705(4) 0.885176(18) 0.038(3) Uani 1 1 d G . . C142 C 0.13501(5) -0.06044(4) 0.87423(2) 0.050(3) Uani 1 1 d G . . C143 C 0.13931(5) -0.12617(4) 0.87372(2) 0.066(4) Uani 1 1 d G . . C144 C 0.18903(5) -0.15419(4) 0.88419(2) 0.105(7) Uani 1 1 d G . . C145 C 0.23554(5) -0.11905(4) 0.89534(2) 0.112(8) Uani 1 1 d G . . C146 C 0.23235(5) -0.05378(4) 0.896812(19) 0.075(5) Uani 1 1 d G . . C151 C 0.19814(5) 0.10929(5) 0.977857(15) 0.021(2) Uani 1 1 d G . . C152 C 0.14685(5) 0.09544(5) 0.989530(16) 0.029(2) Uani 1 1 d G . . C153 C 0.14790(5) 0.09796(6) 1.013610(16) 0.036(3) Uani 1 1 d G . . C154 C 0.20001(5) 0.11473(6) 1.026417(15) 0.039(3) Uani 1 1 d G . . C155 C 0.25201(5) 0.12852(5) 1.015044(15) 0.034(3) Uani 1 1 d G . . C156 C 0.25010(5) 0.12548(5) 0.990404(15) 0.030(2) Uani 1 1 d G . . C161 C 0.32111(5) 0.66203(4) 0.84933(2) 0.045(3) Uani 1 1 d G . . C162 C 0.36430(6) 0.66268(4) 0.83289(2) 0.077(5) Uani 1 1 d G . . C163 C 0.36926(6) 0.71488(4) 0.81853(2) 0.102(7) Uani 1 1 d G . . C164 C 0.33099(6) 0.76387(4) 0.82116(3) 0.084(6) Uani 1 1 d G . . C165 C 0.28755(6) 0.76451(4) 0.83751(3) 0.079(5) Uani 1 1 d G . . C166 C 0.28371(6) 0.71233(4) 0.85206(2) 0.062(4) Uani 1 1 d G . . C171 C 0.14365(5) 0.63276(4) 0.82831(2) 0.028(2) Uani 1 1 d G . . C172 C 0.19668(5) 0.62542(4) 0.81705(2) 0.031(2) Uani 1 1 d G . . C173 C 0.21026(6) 0.66582(5) 0.79911(2) 0.048(3) Uani 1 1 d G . . C174 C 0.17273(6) 0.71182(5) 0.79237(2) 0.061(4) Uani 1 1 d G . . C175 C 0.11676(6) 0.71543(5) 0.80249(2) 0.063(4) Uani 1 1 d G . . C176 C 0.10449(6) 0.67647(5) 0.82125(2) 0.051(3) Uani 1 1 d G . . C181 C 0.07890(5) 0.52430(5) 0.778488(19) 0.037(3) Uani 1 1 d G . . C182 C 0.07211(5) 0.53689(6) 0.75441(2) 0.056(4) Uani 1 1 d G . . C183 C 0.01784(6) 0.56495(6) 0.74537(2) 0.083(5) Uani 1 1 d G . . C184 C -0.02746(6) 0.57898(6) 0.76044(2) 0.086(6) Uani 1 1 d G . . C185 C -0.01983(5) 0.56699(6) 0.78421(2) 0.107(7) Uani 1 1 d G . . C186 C 0.03530(5) 0.54058(5) 0.79366(2) 0.072(5) Uani 1 1 d G . . C191 C 0.00762(4) 0.32021(6) 0.768689(17) 0.051(4) Uani 1 1 d G . . C192 C -0.02717(4) 0.26796(6) 0.764331(18) 0.096(6) Uani 1 1 d G . . C193 C -0.08373(5) 0.27598(6) 0.753994(19) 0.093(6) Uani 1 1 d G . . C194 C -0.10067(5) 0.33731(7) 0.74617(2) 0.096(6) Uani 1 1 d G . . C195 C -0.06694(5) 0.38986(6) 0.75032(2) 0.078(5) Uani 1 1 d G . . C196 C -0.00895(5) 0.37994(6) 0.763162(18) 0.074(5) Uani 1 1 d G . . C201 C 0.11045(5) 0.34697(6) 0.711773(15) 0.046(3) Uani 1 1 d G . . C202 C 0.10530(5) 0.28827(6) 0.720633(15) 0.059(4) Uani 1 1 d G . . C203 C 0.07461(5) 0.24047(7) 0.707714(15) 0.085(5) Uani 1 1 d G . . C204 C 0.05353(6) 0.25513(7) 0.684995(16) 0.093(6) Uani 1 1 d G . . C205 C 0.05860(6) 0.31374(7) 0.675675(16) 0.111(7) Uani 1 1 d G . . C206 C 0.08624(6) 0.36223(7) 0.689145(16) 0.084(6) Uani 1 1 d G . . C211 C 0.18977(5) 0.11779(5) 0.755756(15) 0.037(3) Uani 1 1 d G . . C212 C 0.19086(5) 0.06264(5) 0.766975(16) 0.049(3) Uani 1 1 d G . . C213 C 0.18543(5) 0.00658(5) 0.754685(17) 0.076(5) Uani 1 1 d G . . C214 C 0.18218(6) 0.00944(6) 0.730655(17) 0.086(6) Uani 1 1 d G . . C215 C 0.18232(6) 0.06563(6) 0.718315(16) 0.081(5) Uani 1 1 d G . . C216 C 0.18731(5) 0.12080(6) 0.731296(15) 0.060(4) Uani 1 1 d G . . C221 C -0.06397(4) 0.03925(5) 0.85251(2) 0.030(3) Uani 1 1 d G . . C222 C -0.11141(4) -0.00115(6) 0.85461(2) 0.042(3) Uani 1 1 d G . . C223 C -0.15839(4) 0.00158(6) 0.83741(2) 0.050(3) Uani 1 1 d G . . C224 C -0.15671(4) 0.03822(6) 0.81863(2) 0.039(3) Uani 1 1 d G . . C225 C -0.10845(4) 0.07657(6) 0.81685(2) 0.049(3) Uani 1 1 d G . . C226 C -0.06184(4) 0.07731(5) 0.83429(2) 0.038(3) Uani 1 1 d G . . C231 C -0.08001(4) 0.26791(6) 0.825544(19) 0.035(3) Uani 1 1 d G . . C232 C -0.12980(4) 0.23143(6) 0.82958(2) 0.052(4) Uani 1 1 d G . . C233 C -0.18547(4) 0.25143(6) 0.82005(2) 0.061(4) Uani 1 1 d G . . C234 C -0.18819(4) 0.30590(7) 0.80581(2) 0.067(4) Uani 1 1 d G . . C235 C -0.13909(4) 0.33954(6) 0.80321(2) 0.064(4) Uani 1 1 d G . . C236 C -0.08265(4) 0.32219(6) 0.81312(2) 0.054(4) Uani 1 1 d G . . C241 C -0.07747(4) 0.38457(5) 0.89217(2) 0.044(3) Uani 1 1 d G . . C242 C -0.09672(4) 0.37833(6) 0.86902(2) 0.131(10) Uani 1 1 d G . . C243 C -0.14728(4) 0.40816(6) 0.86024(2) 0.204(17) Uani 1 1 d G . . C244 C -0.17815(4) 0.44657(6) 0.87252(2) 0.124(8) Uiso 1 1 d G . . C245 C -0.16698(4) 0.44358(6) 0.89709(2) 0.129(9) Uani 1 1 d G . . C246 C -0.10834(4) 0.42126(6) 0.90733(2) 0.080(5) Uani 1 1 d G . . C251 C 0.08474(4) 0.24586(5) 0.981876(16) 0.034(3) Uani 1 1 d G . . C252 C 0.03144(5) 0.23180(6) 0.990989(17) 0.042(3) Uani 1 1 d G . . C253 C 0.02777(5) 0.22831(6) 1.015469(17) 0.049(3) Uani 1 1 d G . . C254 C 0.07848(5) 0.23780(6) 1.030016(16) 0.052(3) Uani 1 1 d G . . C255 C 0.13360(5) 0.25038(6) 1.020453(15) 0.054(4) Uani 1 1 d G . . C256 C 0.13564(5) 0.25472(5) 0.996443(15) 0.039(3) Uani 1 1 d G . . C261 C 0.08916(5) 0.40859(5) 0.977558(17) 0.034(3) Uani 1 1 d G . . C262 C 0.04167(4) 0.40780(5) 0.961881(18) 0.040(3) Uani 1 1 d G . . C263 C -0.01509(4) 0.39516(6) 0.968954(19) 0.050(3) Uani 1 1 d G . . C264 C -0.02232(5) 0.38222(6) 0.992124(19) 0.050(3) Uani 1 1 d G . . C265 C 0.02522(5) 0.38465(6) 1.008430(18) 0.052(3) Uani 1 1 d G . . C266 C 0.08078(5) 0.39737(6) 1.001109(17) 0.041(3) Uani 1 1 d G . . C271 C 0.34582(6) 0.71265(4) 0.93697(2) 0.035(3) Uani 1 1 d G . . C272 C 0.35967(6) 0.76550(4) 0.95021(3) 0.050(3) Uani 1 1 d G . . C273 C 0.37575(7) 0.82013(4) 0.93860(3) 0.072(5) Uani 1 1 d G . . C274 C 0.38034(7) 0.81917(4) 0.91559(3) 0.121(9) Uani 1 1 d G . . C275 C 0.36623(6) 0.76862(4) 0.90271(3) 0.124(9) Uani 1 1 d G . . C276 C 0.35091(6) 0.71405(4) 0.91341(2) 0.083(6) Uani 1 1 d G . . C281 C 0.18371(5) 0.56561(5) 0.99449(2) 0.039(3) Uani 1 1 d G . . C282 C 0.24363(6) 0.56974(5) 0.998831(19) 0.042(3) Uani 1 1 d G . . C283 C 0.26901(6) 0.54965(5) 1.021010(19) 0.050(3) Uani 1 1 d G . . C284 C 0.23255(6) 0.52562(6) 1.037762(18) 0.052(3) Uani 1 1 d G . . C285 C 0.17318(6) 0.51981(6) 1.031925(18) 0.057(4) Uani 1 1 d G . . C286 C 0.14686(6) 0.53876(6) 1.010336(19) 0.046(3) Uani 1 1 d G . . C291 C 0.11260(6) 0.70308(4) 0.90277(2) 0.038(3) Uani 1 1 d G . . C292 C 0.08997(6) 0.71965(4) 0.88107(3) 0.059(4) Uani 1 1 d G . . C293 C 0.02923(6) 0.73591(5) 0.87876(3) 0.095(6) Uani 1 1 d G . . C294 C -0.00536(6) 0.73780(5) 0.89770(3) 0.087(6) Uani 1 1 d G . . C295 C 0.01796(6) 0.71391(5) 0.91984(3) 0.081(5) Uani 1 1 d G . . C296 C 0.07823(6) 0.69866(5) 0.92203(2) 0.061(4) Uani 1 1 d G . . C301 C 0.02924(5) 0.01838(5) 0.947316(19) 0.031(3) Uani 1 1 d G . . C302 C 0.06566(5) -0.01026(5) 0.931883(19) 0.034(3) Uani 1 1 d G . . C303 C 0.07465(5) -0.07391(5) 0.93291(2) 0.036(3) Uani 1 1 d G . . C304 C 0.04922(5) -0.10840(5) 0.94992(2) 0.041(3) Uani 1 1 d G . . C305 C 0.01433(5) -0.08058(5) 0.96593(2) 0.040(3) Uani 1 1 d G . . C306 C 0.00321(5) -0.01611(5) 0.96463(2) 0.039(3) Uani 1 1 d G . . C311 C -0.12509(4) 0.23471(6) 0.91602(2) 0.032(3) Uani 1 1 d G . . C312 C -0.09234(4) 0.23940(6) 0.93726(2) 0.033(3) Uani 1 1 d G . . C313 C -0.11277(4) 0.27546(6) 0.95512(2) 0.041(3) Uani 1 1 d G . . C314 C -0.16622(4) 0.30714(7) 0.95226(2) 0.055(4) Uani 1 1 d G . . C315 C -0.19969(4) 0.30235(7) 0.93068(2) 0.054(4) Uani 1 1 d G . . C316 C -0.17773(4) 0.26676(6) 0.91290(2) 0.044(3) Uani 1 1 d G . . C321 C 0.01584(5) 0.54246(5) 0.90833(2) 0.039(3) Uani 1 1 d G . . C322 C -0.01674(5) 0.55902(5) 0.88790(2) 0.090(6) Uani 1 1 d G . . C323 C -0.07337(5) 0.58623(5) 0.88916(2) 0.116(8) Uani 1 1 d G . . C324 C -0.09742(5) 0.59348(6) 0.91159(2) 0.095(6) Uani 1 1 d G . . C325 C -0.06266(5) 0.57481(6) 0.93205(2) 0.071(5) Uani 1 1 d G . . C326 C -0.00628(5) 0.54925(5) 0.93005(2) 0.054(4) Uani 1 1 d G . . C331 C 0.34480(5) 0.27124(6) 0.709748(14) 0.037(3) Uani 1 1 d G . . C332 C 0.39369(5) 0.29787(6) 0.721096(15) 0.044(3) Uani 1 1 d G . . C333 C 0.44936(6) 0.29880(7) 0.711303(15) 0.057(4) Uani 1 1 d G . . C334 C 0.45454(6) 0.27141(7) 0.690312(16) 0.069(4) Uani 1 1 d G . . C335 C 0.40536(6) 0.24262(7) 0.678614(15) 0.089(6) Uani 1 1 d G . . C336 C 0.35035(6) 0.24273(7) 0.688667(14) 0.061(4) Uani 1 1 d G . . C341 C 0.29043(6) 0.53088(6) 0.732435(18) 0.034(3) Uani 1 1 d G . . C342 C 0.31669(6) 0.57593(6) 0.718944(19) 0.041(3) Uani 1 1 d G . . C343 C 0.28949(7) 0.63363(6) 0.71702(2) 0.047(3) Uani 1 1 d G . . C344 C 0.23883(6) 0.64647(6) 0.72871(2) 0.052(3) Uani 1 1 d G . . C345 C 0.21418(6) 0.60167(6) 0.74240(2) 0.046(3) Uani 1 1 d G . . C346 C 0.23972(6) 0.54130(6) 0.743899(18) 0.036(3) Uiso 1 1 d G . . C351 C 0.10788(4) 0.01780(5) 0.817540(18) 0.040(3) Uani 1 1 d G . . C352 C 0.16413(5) -0.00422(4) 0.821597(18) 0.047(3) Uani 1 1 d G . . C353 C 0.17606(5) -0.06770(4) 0.818984(19) 0.059(4) Uani 1 1 d G . . C354 C 0.12971(5) -0.10761(5) 0.81312(2) 0.075(5) Uani 1 1 d G . . C355 C 0.07416(5) -0.08472(5) 0.80824(2) 0.075(5) Uani 1 1 d G . . C356 C 0.06122(5) -0.02143(5) 0.811292(19) 0.061(4) Uani 1 1 d G . . C361 C 0.38783(5) 0.56546(5) 0.787940(19) 0.033(3) Uani 1 1 d G . . C362 C 0.38028(6) 0.61401(5) 0.77272(2) 0.039(3) Uani 1 1 d G . . C363 C 0.42966(6) 0.64373(6) 0.76474(2) 0.050(3) Uani 1 1 d G . . C364 C 0.48581(6) 0.62492(6) 0.77203(2) 0.050(3) Uani 1 1 d G . . C365 C 0.49380(5) 0.57691(5) 0.78684(2) 0.049(3) Uani 1 1 d G . . C366 C 0.44393(5) 0.54642(5) 0.795407(19) 0.038(3) Uani 1 1 d G . . N1A N -0.12363(4) 0.02889(6) 0.91266(2) 0.040(2) Uani 1 1 d G . . C2A C -0.11160(5) -0.02806(6) 0.91795(2) 0.048(3) Uani 1 1 d G . . C3A C -0.15283(5) -0.07484(6) 0.91613(3) 0.057(4) Uani 1 1 d G . . C4A C -0.21047(5) -0.05864(7) 0.90993(3) 0.051(4) Uani 1 1 d G . . C5A C -0.22489(4) 0.00275(7) 0.90398(3) 0.050(3) Uani 1 1 d G . . C6A C -0.17786(4) 0.04715(6) 0.90574(2) 0.043(3) Uani 1 1 d G . . N1B N -0.26750(5) -0.10941(7) 0.81934(3) 0.034(2) Uiso 1 1 d G . . C2B C -0.24054(5) -0.13930(7) 0.83272(3) 0.057(4) Uani 1 1 d G . . C3B C -0.24672(5) -0.14377(7) 0.85883(3) 0.064(4) Uani 1 1 d G . . C4B C -0.29267(5) -0.10181(7) 0.86606(3) 0.045(3) Uani 1 1 d G . . C5B C -0.32249(5) -0.06655(7) 0.84986(3) 0.050(3) Uani 1 1 d G . . C6B C -0.30417(5) -0.07605(7) 0.82613(3) 0.048(3) Uani 1 1 d G . . N1C N 0.68133(4) 0.10673(6) 0.93653(2) 0.0241(19) Uani 1 1 d G . . C2C C 0.68682(4) 0.05426(6) 0.94848(2) 0.024(2) Uani 1 1 d G . . C3C C 0.73856(5) 0.04106(6) 0.96288(2) 0.033(3) Uani 1 1 d G . . C4C C 0.78452(4) 0.08137(7) 0.96406(2) 0.027(2) Uani 1 1 d G . . C5C C 0.77833(4) 0.13595(7) 0.95153(2) 0.029(2) Uani 1 1 d G . . C6C C 0.72586(4) 0.14661(6) 0.93789(2) 0.025(2) Uani 1 1 d G . . N1D N 0.80623(5) 0.24570(8) 1.03678(2) 0.029(2) Uiso 1 1 d G . . C2D C 0.83093(5) 0.24106(8) 1.01810(2) 0.037(3) Uani 1 1 d G . . C3D C 0.84302(5) 0.18575(8) 1.00586(2) 0.034(3) Uani 1 1 d G . . C4D C 0.82286(5) 0.13038(7) 1.01548(2) 0.030(3) Uani 1 1 d G . . C5D C 0.79491(5) 0.13497(8) 1.03629(2) 0.034(3) Uani 1 1 d G . . C6D C 0.79014(5) 0.19951(8) 1.04533(2) 0.043(3) Uani 1 1 d G . . C4A' C -0.2599(6) -0.1085(8) 0.9097(2) 0.070(5) Uani 1 1 d . . . C4B' C -0.3093(6) -0.1001(8) 0.8923(2) 0.066(5) Uani 1 1 d . . . C4C' C 0.8412(5) 0.0667(5) 0.97814(17) 0.033(3) Uani 1 1 d . . . C4D' C 0.8322(5) 0.0672(5) 1.00495(18) 0.035(3) Uani 1 1 d . . . Cd1 Cd 0.35268(3) 0.26688(3) 0.883701(11) 0.01843(15) Uani 1 1 d . . . Cd2 Cd 0.25274(3) 0.33158(3) 0.827831(11) 0.01923(15) Uani 1 1 d . . . Cd3 Cd 0.17301(3) 0.25043(3) 0.879655(11) 0.01914(15) Uani 1 1 d . . . Cd4 Cd 0.25068(3) 0.41453(3) 0.890209(11) 0.01881(15) Uani 1 1 d . . . Cd5 Cd 0.43238(3) 0.35332(3) 0.830903(12) 0.02161(16) Uani 1 1 d . . . Cd6 Cd 0.27235(3) 0.09847(3) 0.870646(12) 0.02182(16) Uani 1 1 d . . . Cd7 Cd 0.34478(3) 0.35358(3) 0.947792(11) 0.02124(16) Uani 1 1 d . . . Cd8 Cd 0.35932(3) 0.17837(3) 0.820844(12) 0.02351(16) Uani 1 1 d . . . Cd9 Cd 0.27321(3) 0.18483(3) 0.936432(11) 0.02032(16) Uani 1 1 d . . . Cd10 Cd 0.43532(3) 0.43178(3) 0.891352(12) 0.02106(16) Uani 1 1 d . . . Cd11 Cd 0.45371(3) 0.21249(3) 0.940083(12) 0.02243(16) Uani 1 1 d . . . Cd12 Cd 0.17429(3) 0.32360(3) 0.943945(12) 0.02353(17) Uani 1 1 d . . . Cd13 Cd 0.33483(3) 0.50135(3) 0.841221(12) 0.02317(16) Uani 1 1 d . . . Cd14 Cd 0.06985(3) 0.31468(3) 0.826010(12) 0.02529(17) Uani 1 1 d . . . Cd15 Cd 0.14213(3) 0.47580(3) 0.832943(12) 0.02444(17) Uani 1 1 d . . . Cd16 Cd 0.18482(3) 0.16278(3) 0.814296(12) 0.02357(17) Uani 1 1 d . . . Cd17 Cd 0.07124(3) 0.40641(3) 0.885563(13) 0.02535(17) Uani 1 1 d . . . Cd18 Cd 0.14691(3) 0.38460(4) 0.770842(12) 0.02883(18) Uani 1 1 d . . . Cd19 Cd 0.32926(3) 0.42859(3) 0.777445(12) 0.02623(17) Uani 1 1 d . . . Cd20 Cd 0.44653(3) 0.10754(3) 0.880670(12) 0.02354(17) Uani 1 1 d . . . Cd21 Cd 0.28140(3) 0.24906(3) 0.765529(12) 0.02722(18) Uani 1 1 d . . . Cd22 Cd 0.53461(3) 0.27783(3) 0.879628(12) 0.02543(17) Uani 1 1 d . . . Cd23 Cd 0.10496(3) 0.15555(3) 0.932929(13) 0.02698(18) Uani 1 1 d . . . Cd24 Cd 0.59229(3) 0.13687(3) 0.918286(12) 0.02304(16) Uani 1 1 d . . . Cd25 Cd 0.20757(3) 0.59017(4) 0.881343(13) 0.02881(18) Uani 1 1 d . . . Cd26 Cd 0.08575(3) 0.09547(4) 0.864096(13) 0.02734(18) Uani 1 1 d . . . Cd27 Cd 0.15706(3) 0.50171(4) 0.939679(13) 0.02893(18) Uani 1 1 d . . . Cd28 Cd -0.04717(3) 0.09782(4) 0.906988(13) 0.03167(19) Uani 1 1 d . . . Cd29 Cd 0.25096(4) 0.38279(4) 0.719502(13) 0.03222(19) Uani 1 1 d . . . Cd30 Cd -0.00826(3) 0.25133(4) 0.881436(13) 0.02902(18) Uani 1 1 d . . . Cd31 Cd 0.21548(3) 0.66105(4) 0.946921(13) 0.03128(19) Uani 1 1 d . . . Cd32 Cd 0.34009(3) 0.54341(3) 0.931467(13) 0.02847(18) Uani 1 1 d . . . S1 S 0.07789(13) 0.30300(14) 0.78235(5) 0.0364(7) Uani 1 1 d . . . S2 S 0.14635(12) 0.40744(15) 0.72713(4) 0.0374(7) Uani 1 1 d . . . S3 S 0.31319(13) 0.59492(13) 0.86710(5) 0.0355(7) Uani 1 1 d . . . S4 S -0.00497(11) 0.03374(13) 0.87532(5) 0.0315(6) Uani 1 1 d . . . S5 S 0.32494(12) 0.64619(12) 0.95229(4) 0.0287(6) Uani 1 1 d . . . S6 S 0.14685(13) 0.59275(13) 0.96763(5) 0.0359(7) Uani 1 1 d . . . S7 S 0.08704(11) 0.51275(12) 0.90415(5) 0.0288(6) Uani 1 1 d . . . S8 S -0.10126(11) 0.19125(13) 0.89209(5) 0.0325(6) Uani 1 1 d . . . S9 S 0.17717(11) 0.05367(13) 0.88691(4) 0.0291(6) Uani 1 1 d . . . S10 S 0.32806(12) 0.45755(13) 0.73450(4) 0.0306(6) Uani 1 1 d . . . S33 S 0.26789(10) 0.19868(11) 0.89299(4) 0.0176(5) Uani 1 1 d . . . S34 S 0.34957(10) 0.28166(11) 0.84041(4) 0.0197(5) Uani 1 1 d . . . S35 S 0.34838(10) 0.36874(11) 0.90414(4) 0.0175(5) Uani 1 1 d . . . S36 S 0.24396(10) 0.43521(11) 0.84688(4) 0.0188(5) Uani 1 1 d . . . S37 S 0.16405(10) 0.35036(11) 0.90099(4) 0.0192(5) Uani 1 1 d . . . S38 S 0.16801(10) 0.26213(11) 0.83629(4) 0.0200(5) Uani 1 1 d . . . S39 S 0.45081(10) 0.21660(11) 0.89602(4) 0.0192(5) Uani 1 1 d . . . S40 S 0.26900(11) 0.27945(11) 0.95981(4) 0.0224(5) Uani 1 1 d . . . S41 S 0.08411(10) 0.18801(11) 0.89092(4) 0.0223(5) Uani 1 1 d . . . S42 S 0.43426(11) 0.45566(11) 0.84942(4) 0.0220(5) Uani 1 1 d . . . S43 S 0.27614(11) 0.10893(11) 0.82812(4) 0.0238(5) Uani 1 1 d . . . S44 S 0.36172(11) 0.03769(12) 0.88815(4) 0.0263(6) Uani 1 1 d . . . S45 S 0.25008(11) 0.34902(11) 0.78412(4) 0.0227(5) Uani 1 1 d . . . S46 S 0.24125(10) 0.51429(11) 0.91242(4) 0.0213(5) Uani 1 1 d . . . S47 S 0.14561(11) 0.49092(12) 0.78899(4) 0.0281(6) Uani 1 1 d . . . S48 S 0.18658(12) 0.18880(12) 0.77105(4) 0.0291(6) Uani 1 1 d . . . S49 S 0.63076(11) 0.22507(12) 0.89512(4) 0.0248(6) Uani 1 1 d . . . S50 S 0.45921(11) 0.14212(12) 0.83912(4) 0.0257(6) Uani 1 1 d . . . S51 S 0.32219(12) 0.52919(12) 0.79793(4) 0.0275(6) Uani 1 1 d . . . S52 S 0.52515(11) 0.36881(12) 0.90669(4) 0.0278(6) Uani 1 1 d . . . S53 S 0.44926(11) 0.31381(12) 0.95998(4) 0.0261(6) Uani 1 1 d . . . S54 S 0.19851(11) 0.10200(11) 0.94709(4) 0.0237(5) Uani 1 1 d . . . S55 S 0.54533(11) 0.15516(12) 0.95616(4) 0.0229(5) Uani 1 1 d . . . S56 S 0.19036(12) 0.68784(13) 0.90539(5) 0.0328(6) Uani 1 1 d . . . S57 S 0.08376(12) 0.25824(12) 0.95089(5) 0.0291(6) Uani 1 1 d . . . S58 S 0.52870(11) 0.29196(12) 0.83630(4) 0.0247(6) Uani 1 1 d . . . S59 S -0.01241(11) 0.34917(13) 0.90400(5) 0.0295(6) Uani 1 1 d . . . S60 S 0.01177(11) 0.09785(12) 0.94527(5) 0.0298(6) Uani 1 1 d . . . S61 S 0.32897(11) 0.46235(11) 0.96370(4) 0.0234(5) Uani 1 1 d . . . S62 S 0.54635(11) 0.05447(12) 0.89308(4) 0.0257(6) Uani 1 1 d . . . S63 S -0.00958(12) 0.23905(13) 0.83758(5) 0.0305(6) Uani 1 1 d . . . S64 S 0.12464(12) 0.58156(12) 0.85094(4) 0.0277(6) Uani 1 1 d . . . S65 S 0.16349(12) 0.41843(12) 0.96937(4) 0.0308(6) Uani 1 1 d . . . S66 S 0.05379(11) 0.41684(12) 0.84297(4) 0.0264(6) Uani 1 1 d . . . S67 S 0.37417(11) 0.13037(11) 0.93835(4) 0.0232(5) Uani 1 1 d . . . S68 S 0.44108(12) 0.52641(12) 0.91790(4) 0.0292(6) Uani 1 1 d . . . S69 S 0.37521(12) 0.19382(12) 0.77759(4) 0.0274(6) Uani 1 1 d . . . S70 S 0.40796(11) 0.34874(12) 0.78676(4) 0.0254(6) Uani 1 1 d . . . S71 S 0.09210(12) 0.09855(13) 0.82076(5) 0.0325(6) Uani 1 1 d . . . S72 S 0.27307(12) 0.26975(13) 0.72139(4) 0.0313(6) Uani 1 1 d . . . 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 C11 0.052(8) 0.056(8) 0.015(5) -0.002(5) -0.003(5) 0.019(6) C12 0.052(8) 0.070(10) 0.034(7) -0.006(7) -0.017(6) -0.015(7) C13 0.069(10) 0.106(13) 0.039(8) -0.004(8) -0.023(7) 0.019(9) C14 0.094(13) 0.17(2) 0.030(8) -0.012(11) -0.016(8) 0.070(14) C15 0.146(18) 0.089(13) 0.052(10) -0.007(9) -0.015(11) 0.057(13) C16 0.127(15) 0.061(10) 0.037(8) 0.008(7) 0.006(9) 0.038(10) C21 0.048(7) 0.022(6) 0.024(5) -0.003(5) -0.008(5) 0.012(5) C22 0.094(11) 0.033(7) 0.016(5) 0.002(5) -0.012(6) -0.013(7) C23 0.131(14) 0.030(7) 0.035(7) 0.008(6) -0.011(8) -0.018(8) C24 0.120(14) 0.053(9) 0.033(7) 0.010(7) -0.018(8) 0.037(9) C25 0.098(13) 0.079(12) 0.052(9) -0.021(8) -0.049(9) 0.048(10) C26 0.061(9) 0.069(9) 0.033(7) -0.009(6) -0.020(6) 0.023(7) C31 0.021(5) 0.026(6) 0.023(5) -0.003(4) 0.002(4) -0.001(4) C32 0.031(6) 0.028(6) 0.029(6) -0.003(5) 0.009(5) -0.001(5) C33 0.038(7) 0.041(7) 0.047(7) -0.009(6) 0.008(6) -0.005(6) C34 0.041(7) 0.051(8) 0.037(7) -0.021(6) -0.001(6) -0.008(6) C35 0.033(7) 0.057(8) 0.030(6) -0.015(6) -0.002(5) -0.001(6) C36 0.023(6) 0.041(7) 0.029(6) -0.009(5) -0.004(5) 0.002(5) C41 0.024(6) 0.028(6) 0.024(5) 0.001(4) -0.005(4) 0.000(5) C42 0.027(6) 0.035(6) 0.038(6) 0.002(5) -0.004(5) 0.000(5) C43 0.034(7) 0.047(8) 0.046(7) -0.001(6) -0.004(6) 0.009(6) C44 0.031(6) 0.049(7) 0.030(6) 0.001(5) -0.001(5) 0.008(6) C45 0.035(7) 0.050(8) 0.032(6) -0.011(6) 0.003(5) -0.006(6) C46 0.032(6) 0.037(7) 0.028(6) -0.008(5) 0.000(5) 0.003(5) C51 0.020(5) 0.030(6) 0.023(5) 0.004(4) -0.008(4) -0.001(5) C52 0.027(6) 0.028(6) 0.037(6) 0.001(5) -0.013(5) 0.002(5) C53 0.027(6) 0.042(7) 0.035(6) 0.010(5) -0.016(5) -0.007(5) C54 0.037(7) 0.030(6) 0.048(7) 0.000(5) -0.004(6) 0.000(5) C55 0.046(8) 0.038(8) 0.088(11) 0.008(7) 0.001(8) -0.009(6) C56 0.037(7) 0.027(6) 0.071(9) 0.000(6) 0.010(6) 0.001(5) C61 0.032(6) 0.025(6) 0.014(5) 0.008(4) -0.002(4) 0.001(5) C62 0.033(6) 0.043(7) 0.017(5) 0.000(5) 0.000(4) -0.006(5) C63 0.048(8) 0.058(9) 0.031(6) 0.014(6) -0.001(6) 0.002(7) C64 0.052(8) 0.040(7) 0.036(7) 0.018(6) 0.005(6) 0.011(6) C65 0.040(7) 0.033(7) 0.048(7) 0.014(6) 0.007(6) 0.003(5) C66 0.033(6) 0.027(6) 0.029(6) 0.003(5) 0.003(5) -0.007(5) C71 0.030(6) 0.036(6) 0.032(6) -0.005(5) -0.005(5) -0.002(5) C72 0.093(14) 0.131(18) 0.126(16) -0.081(14) 0.020(12) -0.068(13) C73 0.073(12) 0.093(14) 0.098(14) -0.039(11) -0.010(10) -0.007(10) C74 0.122(16) 0.095(14) 0.130(17) -0.059(13) 0.041(13) -0.088(13) C81 0.024(6) 0.038(6) 0.023(5) -0.001(5) 0.006(4) 0.000(5) C82 0.045(7) 0.046(7) 0.022(6) 0.001(5) 0.003(5) -0.015(6) C83 0.046(8) 0.066(9) 0.046(7) 0.003(7) 0.014(6) -0.035(7) C84 0.049(9) 0.072(10) 0.063(9) -0.005(8) 0.016(7) -0.039(8) C85 0.046(8) 0.086(12) 0.056(9) 0.003(8) 0.008(7) -0.019(8) C86 0.025(6) 0.068(9) 0.048(7) 0.007(7) 0.011(5) 0.001(6) C91 0.016(5) 0.050(7) 0.022(5) 0.000(5) 0.003(4) -0.002(5) C92 0.019(6) 0.061(8) 0.040(7) 0.007(6) 0.009(5) 0.012(6) C93 0.025(6) 0.091(11) 0.030(6) -0.017(7) 0.004(5) 0.004(7) C94 0.031(7) 0.063(9) 0.043(7) -0.006(6) -0.005(6) 0.000(6) C95 0.025(6) 0.050(8) 0.050(7) -0.017(6) -0.001(5) -0.002(6) C96 0.026(6) 0.034(6) 0.039(6) -0.004(5) -0.004(5) 0.008(5) C101 0.030(6) 0.019(6) 0.052(7) -0.003(5) -0.002(5) -0.006(5) C102 0.041(7) 0.040(7) 0.045(7) -0.011(6) -0.009(6) 0.003(6) C103 0.053(8) 0.044(8) 0.059(8) -0.017(7) -0.006(7) 0.006(7) C104 0.047(8) 0.037(7) 0.084(10) -0.034(7) -0.002(7) 0.004(6) C105 0.026(7) 0.036(7) 0.087(10) -0.009(7) 0.006(7) 0.005(5) C106 0.027(6) 0.040(7) 0.047(7) 0.007(6) -0.011(5) -0.007(5) C111 0.036(7) 0.049(8) 0.041(7) 0.005(6) -0.001(5) -0.011(6) C112 0.41(5) 0.18(3) 0.038(10) -0.009(13) 0.029(18) -0.20(3) C113 0.32(4) 0.17(2) 0.066(13) 0.015(14) 0.003(18) -0.19(3) C114 0.140(19) 0.063(13) 0.18(2) 0.023(14) 0.076(17) -0.019(13) C115 1.12(13) 0.13(2) 0.29(4) -0.14(3) 0.49(7) -0.33(5) C116 0.37(4) 0.068(14) 0.24(3) -0.086(17) 0.23(3) -0.10(2) C121 0.034(6) 0.039(7) 0.018(5) -0.001(5) 0.005(4) -0.015(5) C122 0.025(6) 0.052(8) 0.031(6) 0.006(5) -0.001(5) -0.014(5) C123 0.049(8) 0.067(9) 0.039(7) 0.000(7) 0.007(6) -0.003(7) C124 0.033(7) 0.077(10) 0.041(7) 0.001(7) 0.005(6) -0.008(7) C125 0.038(7) 0.051(8) 0.042(7) -0.007(6) 0.010(6) -0.010(6) C126 0.021(6) 0.036(7) 0.043(7) -0.004(5) 0.005(5) 0.001(5) C131 0.021(6) 0.032(6) 0.029(6) -0.012(5) 0.005(4) -0.003(5) C132 0.036(7) 0.054(8) 0.036(7) -0.014(6) -0.012(5) 0.019(6) C133 0.059(9) 0.049(8) 0.044(7) -0.013(6) -0.007(6) 0.029(7) C134 0.050(8) 0.047(8) 0.065(9) -0.031(7) -0.003(7) 0.010(7) C135 0.052(8) 0.038(7) 0.054(8) -0.022(6) 0.027(6) 0.008(6) C136 0.041(7) 0.036(7) 0.039(7) -0.007(5) 0.021(5) 0.000(6) C141 0.040(7) 0.025(6) 0.050(7) 0.013(5) 0.006(6) -0.006(5) C142 0.073(10) 0.026(7) 0.050(8) 0.012(6) 0.000(7) 0.006(6) C143 0.091(12) 0.035(8) 0.074(10) 0.010(7) 0.017(9) 0.006(8) C144 0.085(14) 0.050(10) 0.18(2) 0.013(12) 0.047(14) 0.008(10) C145 0.058(11) 0.066(12) 0.21(2) 0.076(14) 0.022(13) 0.025(9) C146 0.057(10) 0.056(10) 0.114(13) 0.043(9) 0.010(9) 0.000(8) C151 0.023(5) 0.023(5) 0.017(5) -0.001(4) -0.003(4) -0.003(4) C152 0.032(6) 0.026(6) 0.030(6) 0.014(5) 0.003(5) 0.000(5) C153 0.035(7) 0.041(7) 0.032(6) 0.015(5) 0.003(5) 0.006(5) C154 0.048(8) 0.034(7) 0.036(6) 0.014(5) 0.005(6) 0.008(6) C155 0.042(7) 0.035(6) 0.027(6) 0.000(5) 0.004(5) 0.000(5) C156 0.043(7) 0.017(5) 0.029(6) 0.001(4) -0.004(5) 0.004(5) C161 0.064(9) 0.039(7) 0.035(7) -0.010(6) 0.018(6) -0.028(7) C162 0.111(14) 0.067(10) 0.056(9) -0.025(8) 0.036(9) -0.048(10) C163 0.17(2) 0.065(11) 0.076(12) -0.025(10) 0.044(12) -0.084(13) C164 0.136(17) 0.055(10) 0.063(10) -0.012(8) 0.013(10) -0.056(11) C165 0.123(15) 0.044(9) 0.067(10) 0.016(8) -0.010(10) -0.037(9) C166 0.094(12) 0.029(7) 0.060(9) -0.006(6) -0.020(8) -0.009(7) C171 0.039(7) 0.014(5) 0.031(6) 0.007(4) -0.004(5) 0.002(5) C172 0.034(6) 0.032(6) 0.024(5) 0.001(5) -0.007(5) -0.003(5) C173 0.046(8) 0.042(8) 0.055(8) 0.012(6) 0.003(6) 0.001(6) C174 0.087(11) 0.055(9) 0.042(8) 0.020(7) -0.001(7) 0.013(8) C175 0.074(10) 0.064(10) 0.052(9) 0.022(7) 0.001(8) 0.015(8) C176 0.062(9) 0.055(9) 0.036(7) 0.015(6) 0.007(6) 0.010(7) C181 0.040(7) 0.040(7) 0.029(6) -0.008(5) -0.006(5) 0.013(6) C182 0.057(9) 0.050(8) 0.057(8) 0.009(7) -0.024(7) 0.002(7) C183 0.072(11) 0.071(11) 0.100(13) -0.002(10) -0.039(10) 0.012(9) C184 0.048(9) 0.125(16) 0.081(12) -0.020(11) -0.022(8) 0.050(10) C185 0.088(14) 0.143(19) 0.087(13) -0.010(13) -0.030(11) 0.058(13) C186 0.068(10) 0.075(11) 0.071(10) -0.025(8) -0.030(8) 0.030(9) C191 0.037(7) 0.086(11) 0.029(6) -0.005(7) -0.014(5) -0.006(7) C192 0.060(11) 0.141(17) 0.086(12) -0.059(12) -0.016(9) -0.032(11) C193 0.072(12) 0.123(17) 0.081(12) 0.001(11) -0.027(10) -0.007(11) C194 0.107(15) 0.102(15) 0.072(11) 0.005(11) -0.040(10) 0.003(12) C195 0.064(11) 0.103(14) 0.069(11) -0.016(10) 0.006(8) -0.014(10) C196 0.039(8) 0.107(13) 0.076(10) 0.050(10) -0.003(7) 0.019(8) C201 0.025(6) 0.082(10) 0.031(6) -0.001(6) 0.001(5) -0.009(6) C202 0.060(9) 0.072(10) 0.045(8) -0.013(7) 0.008(7) -0.015(8) C203 0.064(11) 0.107(14) 0.083(12) -0.022(11) 0.005(9) -0.035(10) C204 0.079(12) 0.135(17) 0.063(11) -0.026(11) -0.023(9) -0.060(12) C205 0.085(14) 0.16(2) 0.080(13) -0.021(13) -0.031(11) -0.038(14) C206 0.047(9) 0.159(18) 0.042(8) -0.006(10) -0.021(7) -0.024(10) C211 0.024(6) 0.050(8) 0.037(6) -0.011(6) 0.005(5) -0.009(5) C212 0.040(7) 0.039(7) 0.067(9) -0.027(7) -0.006(6) 0.007(6) C213 0.055(10) 0.075(11) 0.096(13) -0.037(10) -0.001(9) -0.015(8) C214 0.061(11) 0.078(12) 0.119(16) -0.031(11) -0.006(10) -0.022(9) C215 0.055(10) 0.119(15) 0.069(11) -0.050(11) 0.009(8) -0.023(10) C216 0.055(9) 0.097(12) 0.028(7) -0.028(7) 0.000(6) -0.025(8) C221 0.016(5) 0.041(7) 0.036(6) -0.020(5) 0.012(5) -0.008(5) C222 0.038(7) 0.053(8) 0.034(6) -0.010(6) 0.004(5) -0.014(6) C223 0.044(8) 0.070(9) 0.034(7) -0.017(7) -0.002(6) -0.020(7) C224 0.038(7) 0.046(7) 0.035(6) -0.014(6) 0.007(5) -0.001(6) C225 0.022(6) 0.053(8) 0.071(9) -0.016(7) -0.010(6) 0.008(6) C226 0.027(6) 0.030(6) 0.058(8) 0.013(6) -0.002(5) -0.002(5) C231 0.027(6) 0.041(7) 0.037(6) 0.001(5) -0.004(5) 0.005(5) C232 0.032(7) 0.076(10) 0.047(8) -0.014(7) -0.007(6) -0.008(7) C233 0.036(8) 0.090(12) 0.056(9) -0.013(8) -0.018(6) 0.013(7) C234 0.040(8) 0.105(13) 0.054(9) -0.009(9) -0.014(7) 0.020(8) C235 0.043(8) 0.097(12) 0.052(8) 0.011(8) -0.008(7) 0.016(8) C236 0.039(8) 0.065(9) 0.058(8) 0.019(7) -0.005(6) 0.008(7) C241 0.030(7) 0.044(7) 0.059(8) -0.014(6) -0.003(6) 0.011(6) C242 0.084(13) 0.17(2) 0.136(17) -0.096(16) -0.059(12) 0.085(14) C243 0.115(17) 0.32(4) 0.16(2) -0.18(2) -0.092(16) 0.16(2) C245 0.101(15) 0.148(19) 0.142(18) 0.019(15) 0.057(14) 0.103(15) C246 0.073(11) 0.089(12) 0.077(11) -0.016(9) -0.006(9) 0.048(10) C251 0.038(7) 0.031(6) 0.033(6) -0.004(5) 0.015(5) -0.009(5) C252 0.044(7) 0.026(6) 0.057(8) 0.009(6) 0.015(6) -0.005(5) C253 0.060(9) 0.037(7) 0.052(8) 0.013(6) 0.020(7) 0.001(6) C254 0.062(9) 0.042(8) 0.054(8) 0.004(6) 0.019(7) 0.011(7) C255 0.082(10) 0.044(8) 0.037(7) 0.012(6) 0.018(7) 0.014(7) C256 0.057(8) 0.032(6) 0.028(6) 0.008(5) 0.006(6) 0.013(6) C261 0.044(7) 0.020(6) 0.038(6) -0.002(5) 0.016(5) -0.004(5) C262 0.034(7) 0.034(7) 0.053(8) 0.005(6) 0.009(6) 0.000(5) C263 0.043(8) 0.054(8) 0.056(8) 0.006(7) 0.021(6) 0.005(6) C264 0.049(8) 0.053(8) 0.050(8) 0.003(7) 0.021(7) 0.011(7) C265 0.050(8) 0.057(9) 0.052(8) -0.008(7) 0.019(7) -0.006(7) C266 0.051(8) 0.038(7) 0.035(6) 0.001(5) 0.023(6) 0.003(6) C271 0.023(6) 0.049(7) 0.032(6) 0.008(5) -0.003(5) -0.006(5) C272 0.029(7) 0.032(7) 0.091(10) -0.019(7) 0.018(7) -0.008(5) C273 0.026(7) 0.049(9) 0.141(16) 0.000(10) 0.006(9) -0.002(6) C274 0.108(16) 0.106(16) 0.142(19) 0.063(15) -0.043(14) -0.067(13) C275 0.122(16) 0.18(2) 0.064(11) 0.057(13) -0.046(11) -0.108(16) C276 0.097(13) 0.103(13) 0.046(8) 0.020(8) -0.017(8) -0.074(11) C281 0.043(7) 0.032(7) 0.044(7) -0.015(5) 0.008(6) -0.001(6) C282 0.049(8) 0.032(7) 0.045(7) -0.016(6) 0.003(6) -0.010(6) C283 0.075(10) 0.044(8) 0.029(6) -0.006(6) -0.001(6) -0.009(7) C284 0.055(9) 0.048(8) 0.055(8) 0.000(7) 0.006(7) -0.010(7) C285 0.079(11) 0.066(9) 0.028(7) 0.001(6) 0.016(7) -0.017(8) C286 0.057(8) 0.038(7) 0.044(7) -0.001(6) 0.015(6) -0.010(6) C291 0.045(7) 0.040(7) 0.027(6) -0.003(5) -0.004(5) 0.015(6) C292 0.051(9) 0.040(8) 0.082(10) -0.012(7) -0.019(7) 0.017(7) C293 0.079(13) 0.098(14) 0.104(14) -0.025(12) -0.024(11) 0.033(11) C294 0.045(9) 0.128(16) 0.087(12) -0.028(11) -0.020(9) 0.023(10) C295 0.053(10) 0.096(13) 0.092(12) -0.028(10) -0.007(9) 0.012(9) C296 0.038(8) 0.072(10) 0.072(10) -0.013(8) -0.006(7) 0.021(7) C301 0.021(6) 0.039(7) 0.032(6) 0.009(5) -0.011(5) -0.010(5) C302 0.025(6) 0.035(7) 0.043(7) -0.003(5) -0.004(5) 0.003(5) C303 0.032(6) 0.041(7) 0.033(6) 0.011(5) -0.006(5) -0.001(5) C304 0.028(6) 0.048(8) 0.045(7) 0.010(6) -0.004(5) -0.001(6) C305 0.025(6) 0.037(7) 0.056(8) 0.019(6) -0.006(6) -0.010(5) C306 0.019(6) 0.043(7) 0.054(7) 0.010(6) 0.001(5) -0.012(5) C311 0.024(6) 0.034(6) 0.037(6) 0.003(5) 0.002(5) -0.013(5) C312 0.033(6) 0.031(6) 0.034(6) -0.004(5) 0.003(5) -0.016(5) C313 0.038(7) 0.032(7) 0.055(8) -0.010(6) 0.011(6) -0.011(6) C314 0.030(7) 0.052(8) 0.084(10) -0.011(7) 0.018(7) -0.017(6) C315 0.039(8) 0.047(8) 0.078(10) -0.023(7) 0.011(7) 0.001(6) C316 0.021(6) 0.042(7) 0.070(9) -0.014(6) 0.009(6) -0.003(5) C321 0.031(6) 0.026(6) 0.059(8) -0.006(6) -0.007(6) 0.005(5) C322 0.062(11) 0.117(15) 0.093(13) 0.031(11) 0.011(9) 0.042(10) C323 0.041(10) 0.146(19) 0.16(2) 0.026(16) -0.012(11) 0.046(11) C324 0.054(11) 0.104(15) 0.130(17) -0.012(13) 0.021(11) 0.007(10) C325 0.034(8) 0.066(10) 0.113(13) -0.032(9) 0.002(8) -0.002(7) C326 0.029(7) 0.057(9) 0.079(10) -0.037(8) 0.024(7) -0.013(6) C331 0.052(8) 0.044(7) 0.014(5) 0.006(5) 0.007(5) -0.004(6) C332 0.032(7) 0.054(8) 0.046(7) -0.008(6) 0.001(6) -0.003(6) C333 0.062(9) 0.069(10) 0.042(8) -0.010(7) 0.014(7) -0.013(8) C334 0.066(10) 0.100(13) 0.044(8) 0.001(8) 0.016(7) -0.003(9) C335 0.068(11) 0.149(18) 0.051(9) -0.041(10) 0.016(8) -0.023(11) C336 0.050(9) 0.100(12) 0.034(7) -0.022(7) 0.009(6) -0.013(8) C341 0.033(6) 0.044(7) 0.023(5) 0.008(5) -0.013(5) 0.004(5) C342 0.064(8) 0.037(7) 0.019(5) 0.011(5) 0.000(5) -0.006(6) C343 0.065(9) 0.038(7) 0.037(7) 0.002(6) -0.004(6) 0.002(6) C344 0.056(9) 0.051(8) 0.049(8) 0.002(7) 0.000(7) 0.012(7) C345 0.047(8) 0.058(8) 0.031(6) 0.004(6) -0.002(6) 0.008(6) C351 0.044(7) 0.043(7) 0.035(6) -0.011(5) 0.010(5) -0.021(6) C352 0.065(9) 0.032(7) 0.047(7) 0.004(6) 0.016(7) -0.009(6) C353 0.087(11) 0.041(8) 0.050(8) -0.007(6) 0.009(8) 0.005(8) C354 0.098(13) 0.046(9) 0.080(11) -0.023(8) 0.016(10) -0.008(9) C355 0.083(12) 0.055(10) 0.085(12) -0.030(9) -0.004(9) -0.007(9) C356 0.086(11) 0.042(8) 0.053(8) -0.014(7) -0.002(8) -0.016(8) C361 0.044(7) 0.026(6) 0.028(6) -0.006(5) 0.000(5) -0.015(5) C362 0.055(8) 0.030(6) 0.032(6) 0.010(5) 0.009(6) -0.006(6) C363 0.078(10) 0.038(7) 0.035(7) 0.016(6) 0.008(7) -0.006(7) C364 0.060(9) 0.049(8) 0.040(7) 0.005(6) 0.003(6) -0.024(7) C365 0.041(8) 0.052(8) 0.054(8) -0.002(7) 0.013(6) -0.017(6) C366 0.029(6) 0.042(7) 0.044(7) 0.013(6) 0.000(5) -0.001(5) N1A 0.039(6) 0.049(6) 0.032(5) -0.022(5) 0.003(4) -0.009(5) C2A 0.059(8) 0.047(8) 0.037(7) 0.009(6) -0.006(6) -0.032(7) C3A 0.044(8) 0.087(11) 0.040(7) 0.007(7) 0.004(6) -0.030(8) C4A 0.055(9) 0.083(10) 0.016(6) -0.010(6) 0.019(6) -0.032(8) C5A 0.044(8) 0.085(10) 0.022(6) -0.011(6) 0.014(5) -0.011(7) C6A 0.034(7) 0.077(9) 0.021(6) -0.024(6) 0.015(5) -0.019(6) C2B 0.059(9) 0.067(10) 0.045(8) -0.014(7) 0.008(7) -0.006(7) C3B 0.070(10) 0.080(11) 0.039(8) 0.017(7) -0.019(7) -0.022(9) C4B 0.039(7) 0.058(8) 0.037(7) -0.011(6) -0.001(6) -0.021(6) C5B 0.045(8) 0.078(10) 0.026(6) -0.005(6) -0.002(6) -0.022(7) C6B 0.056(8) 0.049(8) 0.038(7) -0.013(6) -0.005(6) -0.018(7) N1C 0.020(4) 0.031(5) 0.021(4) -0.003(4) 0.002(3) 0.004(4) C2C 0.025(6) 0.028(6) 0.019(5) -0.002(4) 0.002(4) 0.005(4) C3C 0.031(6) 0.040(7) 0.027(6) 0.000(5) -0.002(5) 0.006(5) C4C 0.023(6) 0.036(6) 0.021(5) -0.016(5) -0.003(4) 0.008(5) C5C 0.023(6) 0.032(6) 0.030(6) -0.004(5) -0.004(5) 0.005(5) C6C 0.024(6) 0.029(6) 0.021(5) -0.005(4) 0.006(4) 0.002(5) C2D 0.038(7) 0.033(6) 0.040(7) -0.019(5) -0.014(5) 0.003(5) C3D 0.027(6) 0.039(7) 0.037(6) -0.006(5) -0.003(5) 0.003(5) C4D 0.025(6) 0.035(6) 0.028(6) -0.007(5) -0.011(5) 0.015(5) C5D 0.025(6) 0.033(6) 0.042(7) -0.004(5) -0.008(5) 0.000(5) C6D 0.025(6) 0.071(9) 0.030(6) -0.021(6) -0.007(5) 0.019(6) C4A' 0.068(10) 0.111(13) 0.031(7) -0.002(8) 0.007(7) -0.065(9) C4B' 0.054(9) 0.116(13) 0.029(7) 0.006(8) -0.001(6) -0.040(9) C4C' 0.031(6) 0.039(7) 0.027(6) -0.014(5) -0.010(5) 0.013(5) C4D' 0.046(7) 0.024(6) 0.033(6) -0.010(5) -0.016(5) 0.015(5) Cd1 0.0191(4) 0.0195(4) 0.0165(3) 0.0009(3) -0.0010(3) 0.0002(3) Cd2 0.0209(4) 0.0197(4) 0.0168(3) 0.0003(3) -0.0015(3) -0.0011(3) Cd3 0.0176(4) 0.0196(4) 0.0199(4) -0.0006(3) -0.0012(3) -0.0007(3) Cd4 0.0190(4) 0.0195(4) 0.0176(3) -0.0003(3) -0.0013(3) 0.0000(3) Cd5 0.0219(4) 0.0236(4) 0.0192(4) 0.0028(3) 0.0001(3) -0.0003(3) Cd6 0.0210(4) 0.0220(4) 0.0224(4) -0.0019(3) 0.0003(3) -0.0002(3) Cd7 0.0231(4) 0.0216(4) 0.0188(4) 0.0013(3) -0.0005(3) -0.0016(3) Cd8 0.0249(4) 0.0255(4) 0.0198(4) -0.0024(3) -0.0019(3) 0.0010(3) Cd9 0.0197(4) 0.0219(4) 0.0191(4) 0.0020(3) -0.0010(3) -0.0023(3) Cd10 0.0189(4) 0.0233(4) 0.0207(4) 0.0016(3) -0.0009(3) -0.0001(3) Cd11 0.0195(4) 0.0266(4) 0.0209(4) -0.0003(3) -0.0023(3) 0.0008(3) Cd12 0.0246(4) 0.0235(4) 0.0226(4) -0.0002(3) 0.0025(3) -0.0044(3) Cd13 0.0234(4) 0.0227(4) 0.0233(4) 0.0015(3) 0.0003(3) -0.0013(3) Cd14 0.0228(4) 0.0275(4) 0.0251(4) 0.0009(3) -0.0025(3) 0.0002(3) Cd15 0.0252(4) 0.0244(4) 0.0231(4) -0.0010(3) -0.0045(3) 0.0025(3) Cd16 0.0253(4) 0.0225(4) 0.0226(4) -0.0019(3) -0.0021(3) -0.0024(3) Cd17 0.0205(4) 0.0258(4) 0.0295(4) -0.0006(3) -0.0006(3) 0.0009(3) Cd18 0.0263(4) 0.0377(5) 0.0220(4) 0.0026(3) -0.0031(3) 0.0015(4) Cd19 0.0298(4) 0.0287(4) 0.0196(4) 0.0059(3) -0.0039(3) -0.0040(3) Cd20 0.0232(4) 0.0216(4) 0.0252(4) -0.0020(3) -0.0044(3) 0.0017(3) Cd21 0.0349(4) 0.0273(4) 0.0193(4) 0.0009(3) 0.0003(3) 0.0007(3) Cd22 0.0226(4) 0.0262(4) 0.0274(4) 0.0076(3) 0.0016(3) 0.0044(3) Cd23 0.0237(4) 0.0271(4) 0.0295(4) 0.0018(3) -0.0041(3) -0.0073(3) Cd24 0.0210(4) 0.0247(4) 0.0232(4) 0.0006(3) -0.0014(3) -0.0001(3) Cd25 0.0349(5) 0.0268(4) 0.0242(4) -0.0024(3) -0.0031(3) 0.0046(3) Cd26 0.0212(4) 0.0285(4) 0.0325(4) -0.0068(3) 0.0035(3) -0.0053(3) Cd27 0.0308(4) 0.0296(4) 0.0267(4) -0.0057(3) 0.0045(3) -0.0043(4) Cd28 0.0264(4) 0.0356(5) 0.0325(4) -0.0049(4) -0.0025(3) -0.0034(4) Cd29 0.0334(5) 0.0386(5) 0.0241(4) 0.0062(3) -0.0039(3) -0.0018(4) Cd30 0.0199(4) 0.0338(4) 0.0334(4) -0.0022(4) 0.0014(3) -0.0004(3) Cd31 0.0296(4) 0.0317(4) 0.0323(4) -0.0111(4) 0.0003(3) -0.0013(4) Cd32 0.0264(4) 0.0262(4) 0.0322(4) -0.0036(3) -0.0042(3) -0.0015(3) S1 0.0383(17) 0.0427(17) 0.0280(14) -0.0029(13) 0.0004(12) 0.0006(14) S2 0.0319(16) 0.059(2) 0.0210(13) 0.0089(13) -0.0035(11) 0.0009(14) S3 0.0369(17) 0.0265(15) 0.0440(17) -0.0092(13) 0.0100(13) -0.0017(13) S4 0.0223(14) 0.0312(15) 0.0411(16) -0.0068(13) 0.0033(12) -0.0054(12) S5 0.0289(15) 0.0257(14) 0.0312(14) -0.0056(11) -0.0009(11) -0.0031(12) S6 0.0342(16) 0.0353(16) 0.0390(16) -0.0147(13) 0.0080(13) -0.0029(13) S7 0.0264(14) 0.0265(14) 0.0329(14) -0.0047(12) -0.0026(11) 0.0024(11) S8 0.0211(14) 0.0379(16) 0.0384(16) -0.0040(13) -0.0001(12) -0.0046(12) S9 0.0269(15) 0.0375(16) 0.0229(13) -0.0020(12) 0.0027(11) -0.0038(12) S10 0.0335(15) 0.0381(16) 0.0199(13) 0.0089(12) -0.0005(11) -0.0037(13) S33 0.0153(12) 0.0191(12) 0.0181(12) 0.0009(9) -0.0019(9) -0.0008(10) S34 0.0211(13) 0.0205(13) 0.0173(12) 0.0004(10) -0.0003(10) 0.0004(10) S35 0.0166(12) 0.0195(12) 0.0163(11) 0.0006(9) -0.0011(9) 0.0014(10) S36 0.0186(12) 0.0181(12) 0.0192(12) 0.0004(10) -0.0025(10) -0.0001(10) S37 0.0187(12) 0.0194(12) 0.0194(12) -0.0011(10) -0.0001(10) -0.0001(10) S38 0.0209(13) 0.0201(13) 0.0187(12) -0.0001(10) -0.0021(10) -0.0018(10) S39 0.0175(12) 0.0195(12) 0.0203(12) 0.0019(10) -0.0022(10) 0.0004(10) S40 0.0237(13) 0.0235(13) 0.0202(12) -0.0005(10) 0.0011(10) -0.0056(11) S41 0.0190(13) 0.0220(13) 0.0259(13) -0.0016(10) 0.0009(10) -0.0030(10) S42 0.0215(13) 0.0242(13) 0.0202(12) 0.0027(10) -0.0013(10) -0.0001(11) S43 0.0254(14) 0.0244(14) 0.0215(12) -0.0039(10) 0.0004(10) -0.0003(11) S44 0.0270(14) 0.0249(14) 0.0266(13) 0.0002(11) -0.0029(11) 0.0019(11) S45 0.0254(14) 0.0264(14) 0.0156(12) 0.0011(10) -0.0038(10) -0.0013(11) S46 0.0197(13) 0.0229(13) 0.0212(12) -0.0044(10) -0.0007(10) -0.0014(10) S47 0.0249(14) 0.0337(15) 0.0253(13) 0.0046(11) -0.0033(11) 0.0015(12) S48 0.0326(15) 0.0339(15) 0.0204(13) -0.0007(11) -0.0017(11) -0.0032(12) S49 0.0223(13) 0.0254(14) 0.0265(13) 0.0027(11) -0.0015(11) 0.0035(11) S50 0.0241(14) 0.0290(14) 0.0235(13) -0.0015(11) -0.0031(10) -0.0001(11) S51 0.0306(15) 0.0257(14) 0.0257(13) 0.0046(11) -0.0032(11) -0.0001(12) S52 0.0262(14) 0.0295(15) 0.0273(14) 0.0050(11) -0.0009(11) 0.0070(12) S53 0.0244(14) 0.0266(14) 0.0265(13) -0.0016(11) -0.0052(11) -0.0018(11) S54 0.0225(13) 0.0232(13) 0.0252(13) 0.0017(11) -0.0008(10) -0.0054(11) S55 0.0189(13) 0.0275(14) 0.0219(12) 0.0020(11) -0.0029(10) 0.0006(11) S56 0.0352(16) 0.0312(15) 0.0319(15) -0.0111(12) -0.0003(12) 0.0029(13) S57 0.0282(15) 0.0273(14) 0.0323(14) -0.0010(12) 0.0063(12) -0.0069(12) S58 0.0231(14) 0.0272(14) 0.0237(13) 0.0051(11) 0.0015(10) 0.0018(11) S59 0.0220(14) 0.0340(15) 0.0330(14) -0.0020(12) 0.0055(11) -0.0014(12) S60 0.0256(14) 0.0319(15) 0.0317(14) -0.0004(12) -0.0005(11) -0.0085(12) S61 0.0330(15) 0.0150(12) 0.0221(12) -0.0035(10) 0.0010(11) -0.0004(11) S62 0.0247(14) 0.0256(14) 0.0261(13) -0.0024(11) -0.0057(11) 0.0035(11) S63 0.0252(14) 0.0350(16) 0.0308(14) 0.0010(12) -0.0022(11) -0.0080(12) S64 0.0287(15) 0.0224(14) 0.0312(14) -0.0011(11) -0.0037(11) 0.0027(11) S65 0.0370(16) 0.0306(15) 0.0253(14) -0.0057(11) 0.0059(12) -0.0051(12) S66 0.0276(14) 0.0257(14) 0.0256(13) -0.0009(11) 0.0004(11) 0.0015(11) S67 0.0225(13) 0.0241(13) 0.0226(13) 0.0043(10) -0.0024(10) 0.0001(11) S68 0.0294(15) 0.0316(15) 0.0268(14) -0.0093(12) 0.0031(11) -0.0057(12) S69 0.0302(15) 0.0297(15) 0.0223(13) -0.0012(11) 0.0014(11) -0.0037(12) S70 0.0264(14) 0.0304(14) 0.0195(12) 0.0016(11) 0.0018(10) -0.0028(11) S71 0.0304(15) 0.0355(16) 0.0309(14) 0.0026(12) -0.0045(12) -0.0093(13) S72 0.0360(16) 0.0379(16) 0.0194(13) 0.0023(11) -0.0023(11) -0.0049(13) _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 C11 C12 1.3900 . ? C11 C16 1.3900 . ? C11 S61 1.773(3) . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C21 C22 1.3961 . ? C21 C26 1.4061 . ? C21 S53 1.789(3) . ? C22 C23 1.4244 . ? C23 C24 1.3318 . ? C24 C25 1.3615 . ? C25 C26 1.4177 . ? C31 C36 1.4045 . ? C31 C32 1.4065 . ? C31 S55 1.783(3) . ? C32 C33 1.4246 . ? C33 C34 1.4161 . ? C34 C35 1.3824 . ? C35 C36 1.4219 . ? C41 C42 1.3848 . ? C41 C46 1.4093 . ? C41 S49 1.796(3) . ? C42 C43 1.3900 . ? C43 C44 1.4135 . ? C44 C45 1.3878 . ? C45 C46 1.3967 . ? C51 C56 1.3814 . ? C51 C52 1.3947 . ? C51 S62 1.813(3) . ? C52 C53 1.4088 . ? C53 C54 1.3752 . ? C54 C55 1.4055 . ? C55 C56 1.4070 . ? C61 C62 1.3884 . ? C61 C66 1.4068 . ? C61 S67 1.768(3) . ? C62 C63 1.4091 . ? C63 C64 1.3823 . ? C64 C65 1.3946 . ? C65 C66 1.4072 . ? C71 C76 1.3899 . ? C71 C72 1.3902 . ? C71 S52 1.751(3) . ? C72 C73 1.3901 . ? C73 C74 1.3898 . ? C74 C75 1.3902 . ? C75 C76 1.3901 . ? C81 C82 1.4000 . ? C81 C86 1.4174 . ? C81 S58 1.773(3) . ? C82 C83 1.3994 . ? C83 C84 1.3990 . ? C84 C85 1.3972 . ? C85 C86 1.4073 . ? C91 C96 1.3961 . ? C91 C92 1.4155 . ? C91 S50 1.780(3) . ? C92 C93 1.4267 . ? C93 C94 1.3801 . ? C94 C95 1.4124 . ? C95 C96 1.4109 . ? C101 C102 1.3808 . ? C101 C106 1.4154 . ? C101 S44 1.806(3) . ? C102 C103 1.4046 . ? C103 C104 1.3988 . ? C104 C105 1.3516 . ? C105 C106 1.4080 . ? C111 C116 1.2583 . ? C111 C112 1.3778 . ? C111 S68 1.770(3) . ? C112 C113 1.4192 . ? C113 C114 1.3404 . ? C114 C115 1.2580 . ? C115 C116 1.4683 . ? C121 C126 1.3853 . ? C121 C122 1.4110 . ? C121 S70 1.797(3) . ? C122 C123 1.3833 . ? C123 C124 1.4039 . ? C124 C125 1.4142 . ? C125 C126 1.3963 . ? C131 C136 1.4008 . ? C131 C132 1.4291 . ? C131 S69 1.773(3) . ? C132 C133 1.4041 . ? C133 C134 1.3909 . ? C134 C135 1.3860 . ? C135 C136 1.4194 . ? C141 C142 1.3859 . ? C141 C146 1.4443 . ? C141 S9 1.766(3) . ? C142 C143 1.4376 . ? C143 C144 1.3909 . ? C144 C145 1.4277 . ? C145 C146 1.4284 . ? C151 C156 1.3936 . ? C151 C152 1.4102 . ? C151 S54 1.782(3) . ? C152 C153 1.3884 . ? C153 C154 1.4067 . ? C154 C155 1.4145 . ? C155 C156 1.4205 . ? C161 C162 1.4015 . ? C161 C166 1.4015 . ? C161 S3 1.802(3) . ? C162 C163 1.4161 . ? C163 C164 1.3909 . ? C164 C165 1.4024 . ? C165 C166 1.4197 . ? C171 C176 1.3503 . ? C171 C172 1.4085 . ? C171 S64 1.789(3) . ? C172 C173 1.4064 . ? C173 C174 1.3586 . ? C174 C175 1.4300 . ? C175 C176 1.4156 . ? C181 C186 1.4032 . ? C181 C182 1.4152 . ? C181 S47 1.756(3) . ? C182 C183 1.4460 . ? C183 C184 1.4162 . ? C184 C185 1.3969 . ? C185 C186 1.4550 . ? C191 C196 1.3883 . ? C191 C192 1.4012 . ? C191 S1 1.779(3) . ? C192 C193 1.3954 . ? C193 C194 1.4567 . ? C194 C195 1.3918 . ? C195 C196 1.4889 . ? C201 C202 1.3860 . ? C201 C206 1.4262 . ? C201 S2 1.762(3) . ? C202 C203 1.4382 . ? C203 C204 1.4058 . ? C204 C205 1.3942 . ? C205 C206 1.4356 . ? C211 C212 1.3655 . ? C211 C216 1.4099 . ? C211 S48 1.786(3) . ? C212 C213 1.4152 . ? C213 C214 1.3848 . ? C214 C215 1.4174 . ? C215 C216 1.4184 . ? C221 C226 1.3419 . ? C221 C222 1.4019 . ? C221 S4 1.827(3) . ? C222 C223 1.4161 . ? C223 C224 1.3482 . ? C224 C225 1.3865 . ? C225 C226 1.4176 . ? C231 C236 1.3836 . ? C231 C232 1.4122 . ? C231 S63 1.819(3) . ? C232 C233 1.4177 . ? C233 C234 1.4437 . ? C234 C235 1.3498 . ? C235 C236 1.4237 . ? C241 C242 1.3875 . ? C241 C246 1.4019 . ? C241 S59 1.769(3) . ? C242 C243 1.3896 . ? C243 C244 1.3232 . ? C244 C245 1.4265 . ? C245 C246 1.5059 . ? C251 C252 1.3804 . ? C251 C256 1.4028 . ? C251 S57 1.806(3) . ? C252 C253 1.4207 . ? C253 C254 1.4007 . ? C254 C255 1.4221 . ? C255 C256 1.3911 . ? C261 C262 1.3670 . ? C261 C266 1.4034 . ? C261 S65 1.790(3) . ? C262 C263 1.4005 . ? C263 C264 1.3843 . ? C264 C265 1.3914 . ? C265 C266 1.3804 . ? C271 C276 1.3702 . ? C271 C272 1.4084 . ? C271 S5 1.776(3) . ? C272 C273 1.4245 . ? C273 C274 1.3369 . ? C274 C275 1.3576 . ? C275 C276 1.3939 . ? C281 C282 1.3717 . ? C281 C286 1.4013 . ? C281 S6 1.817(3) . ? C282 C283 1.4408 . ? C283 C284 1.4081 . ? C284 C285 1.3761 . ? C285 C286 1.4117 . ? C291 C292 1.3737 . ? C291 C296 1.3961 . ? C291 S56 1.794(3) . ? C292 C293 1.4223 . ? C293 C294 1.3809 . ? C294 C295 1.4513 . ? C295 C296 1.4064 . ? C301 C302 1.3960 . ? C301 C306 1.4065 . ? C301 S60 1.781(3) . ? C302 C303 1.4042 . ? C303 C304 1.3875 . ? C304 C305 1.3891 . ? C305 C306 1.4299 . ? C311 C316 1.3872 . ? C311 C312 1.3998 . ? C311 S8 1.783(3) . ? C312 C313 1.3958 . ? C313 C314 1.3980 . ? C314 C315 1.4244 . ? C315 C316 1.4001 . ? C321 C326 1.3834 . ? C321 C322 1.4027 . ? C321 S7 1.770(3) . ? C322 C323 1.4213 . ? C323 C324 1.4408 . ? C324 C325 1.4402 . ? C325 C326 1.4065 . ? C331 C336 1.3775 . ? C331 C332 1.3837 . ? C331 S72 1.796(3) . ? C332 C333 1.4129 . ? C333 C334 1.3608 . ? C334 C335 1.4177 . ? C335 C336 1.4059 . ? C341 C346 1.3782 . ? C341 C342 1.4067 . ? C341 S10 1.814(3) . ? C342 C343 1.4035 . ? C343 C344 1.3939 . ? C344 C345 1.3934 . ? C345 C346 1.4394 . ? C351 C352 1.3716 . ? C351 C356 1.3930 . ? C351 S71 1.809(3) . ? C352 C353 1.4207 . ? C353 C354 1.3924 . ? C354 C355 1.3703 . ? C355 C356 1.4245 . ? C361 C362 1.3799 . ? C361 C366 1.3845 . ? C361 S51 1.809(3) . ? C362 C363 1.3953 . ? C363 C364 1.3814 . ? C364 C365 1.3574 . ? C365 C366 1.4250 . ? N1A C2A 1.3045 . ? N1A C6A 1.3332 . ? N1A Cd28 2.3331(12) . ? C2A C3A 1.3844 . ? C3A C4A 1.3826 . ? C4A C5A 1.4160 . ? C4A C4A' 1.562(12) . ? C5A C6A 1.4406 . ? N1B C2B 1.1580 . ? N1B C6B 1.1885 . ? N1B Cd29 2.2984(18) 2_546 ? C2B C3B 1.5231 . ? C2B C6B 2.0177 . ? C3B C4B 1.4658 . ? C4B C5B 1.3606 . ? C4B C4B' 1.581(12) . ? C5B C6B 1.4667 . ? N1C C6C 1.3324 . ? N1C C2C 1.3382 . ? N1C Cd24 2.3199(11) . ? C2C C3C 1.4289 . ? C3C C4C 1.3630 . ? C4C C5C 1.3956 . ? C4C C4C' 1.515(10) . ? C5C C6C 1.4091 . ? N1D C6D 1.1883 . ? N1D C2D 1.2463 . ? N1D Cd31 2.3056(18) 3_667 ? C2D C3D 1.4322 . ? C3D C4D 1.4158 . ? C4D C5D 1.3924 . ? C4D C4D' 1.526(10) . ? C5D C6D 1.5073 . ? C4A' C4B' 1.474(19) . ? C4C' C4D' 1.571(15) . ? Cd1 S33 2.514(2) . ? Cd1 S34 2.514(2) . ? Cd1 S35 2.520(2) . ? Cd1 S39 2.547(2) . ? Cd2 S38 2.517(2) . ? Cd2 S34 2.522(2) . ? Cd2 S36 2.526(2) . ? Cd2 S45 2.546(2) . ? Cd3 S38 2.510(2) . ? Cd3 S33 2.513(2) . ? Cd3 S37 2.517(2) . ? Cd3 S41 2.549(2) . ? Cd4 S37 2.520(2) . ? Cd4 S35 2.522(2) . ? Cd4 S36 2.535(2) . ? Cd4 S46 2.540(2) . ? Cd5 S42 2.474(3) . ? Cd5 S34 2.528(2) . ? Cd5 S58 2.567(3) . ? Cd5 S70 2.576(2) . ? Cd6 S43 2.469(2) . ? Cd6 S33 2.542(2) . ? Cd6 S44 2.580(3) . ? Cd6 S9 2.594(3) . ? Cd7 S40 2.487(3) . ? Cd7 S35 2.544(2) . ? Cd7 S61 2.576(2) . ? Cd7 S53 2.585(3) . ? Cd8 S43 2.475(3) . ? Cd8 S34 2.535(2) . ? Cd8 S69 2.562(3) . ? Cd8 S50 2.570(3) . ? Cd9 S40 2.470(3) . ? Cd9 S33 2.519(2) . ? Cd9 S54 2.576(3) . ? Cd9 S67 2.578(3) . ? Cd10 S42 2.472(2) . ? Cd10 S35 2.548(2) . ? Cd10 S68 2.569(3) . ? Cd10 S52 2.573(3) . ? Cd11 S53 2.495(3) . ? Cd11 S39 2.539(2) . ? Cd11 S67 2.541(3) . ? Cd11 S55 2.555(2) . ? Cd12 S40 2.482(3) . ? Cd12 S37 2.542(2) . ? Cd12 S57 2.551(3) . ? Cd12 S65 2.555(3) . ? Cd13 S42 2.488(2) . ? Cd13 S36 2.553(2) . ? Cd13 S51 2.569(3) . ? Cd13 S3 2.592(3) . ? Cd14 S66 2.469(3) . ? Cd14 S38 2.545(2) . ? Cd14 S1 2.547(3) . ? Cd14 S63 2.560(3) . ? Cd15 S66 2.478(3) . ? Cd15 S36 2.561(2) . ? Cd15 S47 2.561(3) . ? Cd15 S64 2.570(3) . ? Cd16 S43 2.475(3) . ? Cd16 S38 2.550(2) . ? Cd16 S48 2.560(3) . ? Cd16 S71 2.573(3) . ? Cd17 S66 2.476(3) . ? Cd17 S37 2.552(2) . ? Cd17 S59 2.554(3) . ? Cd17 S7 2.572(3) . ? Cd18 S1 2.486(3) . ? Cd18 S45 2.543(3) . ? Cd18 S47 2.545(3) . ? Cd18 S2 2.569(3) . ? Cd19 S51 2.502(3) . ? Cd19 S70 2.531(3) . ? Cd19 S45 2.543(3) . ? Cd19 S10 2.554(2) . ? Cd20 S44 2.511(3) . ? Cd20 S39 2.538(2) . ? Cd20 S50 2.543(3) . ? Cd20 S62 2.608(3) . ? Cd21 S69 2.510(3) . ? Cd21 S45 2.549(3) . ? Cd21 S48 2.557(3) . ? Cd21 S72 2.581(3) . ? Cd22 S58 2.513(2) . ? Cd22 S52 2.541(3) . ? Cd22 S39 2.549(2) . ? Cd22 S49 2.581(3) . ? Cd23 S54 2.519(3) . ? Cd23 S57 2.526(3) . ? Cd23 S41 2.542(3) . ? Cd23 S60 2.595(3) . ? Cd24 S62 2.502(3) . ? Cd24 S55 2.515(3) . ? Cd24 S49 2.526(3) . ? Cd25 S64 2.506(3) . ? Cd25 S46 2.526(2) . ? Cd25 S3 2.579(3) . ? Cd25 S56 2.584(3) . ? Cd26 S71 2.512(3) . ? Cd26 S41 2.545(3) . ? Cd26 S9 2.561(3) . ? Cd26 S4 2.573(3) . ? Cd27 S65 2.495(3) . ? Cd27 S7 2.532(3) . ? Cd27 S46 2.557(3) . ? Cd27 S6 2.577(3) . ? Cd28 S8 2.506(3) . ? Cd28 S60 2.516(3) . ? Cd28 S4 2.531(3) . ? Cd29 N1B 2.2979(12) 2_556 ? Cd29 S2 2.498(3) . ? Cd29 S10 2.510(3) . ? Cd29 S72 2.518(3) . ? Cd30 S59 2.504(3) . ? Cd30 S63 2.542(3) . ? Cd30 S41 2.544(3) . ? Cd30 S8 2.588(3) . ? Cd31 N1D 2.3055(11) 3_667 ? Cd31 S56 2.499(3) . ? Cd31 S6 2.507(3) . ? Cd31 S5 2.507(3) . ? Cd32 S68 2.491(3) . ? Cd32 S46 2.522(2) . ? Cd32 S5 2.576(3) . ? Cd32 S61 2.588(3) . ? 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 C12 C11 C16 120.0 . . ? C12 C11 S61 119.94(8) . . ? C16 C11 S61 120.01(9) . . ? C13 C12 C11 120.0 . . ? C12 C13 C14 120.0 . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C11 120.0 . . ? C22 C21 C26 120.3 . . ? C22 C21 S53 121.99(9) . . ? C26 C21 S53 117.71(9) . . ? C21 C22 C23 118.3 . . ? C24 C23 C22 121.8 . . ? C23 C24 C25 120.1 . . ? C24 C25 C26 121.9 . . ? C21 C26 C25 117.5 . . ? C36 C31 C32 121.3 . . ? C36 C31 S55 116.25(8) . . ? C32 C31 S55 122.30(8) . . ? C31 C32 C33 119.1 . . ? C34 C33 C32 120.3 . . ? C35 C34 C33 118.9 . . ? C34 C35 C36 122.5 . . ? C31 C36 C35 117.9 . . ? C42 C41 C46 120.3 . . ? C42 C41 S49 117.67(8) . . ? C46 C41 S49 122.03(8) . . ? C41 C42 C43 120.3 . . ? C42 C43 C44 120.4 . . ? C45 C44 C43 118.3 . . ? C44 C45 C46 121.8 . . ? C45 C46 C41 118.6 . . ? C56 C51 C52 121.5 . . ? C56 C51 S62 116.84(9) . . ? C52 C51 S62 121.57(9) . . ? C51 C52 C53 117.5 . . ? C54 C53 C52 121.8 . . ? C53 C54 C55 120.1 . . ? C54 C55 C56 118.6 . . ? C51 C56 C55 120.3 . . ? C62 C61 C66 120.4 . . ? C62 C61 S67 122.45(9) . . ? C66 C61 S67 117.16(9) . . ? C61 C62 C63 119.6 . . ? C64 C63 C62 120.7 . . ? C63 C64 C65 119.6 . . ? C64 C65 C66 120.7 . . ? C61 C66 C65 119.0 . . ? C76 C71 C72 120.0 . . ? C76 C71 S52 120.59(9) . . ? C72 C71 S52 119.23(9) . . ? C73 C72 C71 120.0 . . ? C74 C73 C72 120.0 . . ? C73 C74 C75 120.0 . . ? C76 C75 C74 120.0 . . ? C71 C76 C75 120.0 . . ? C82 C81 C86 120.2 . . ? C82 C81 S58 121.85(9) . . ? C86 C81 S58 117.95(9) . . ? C83 C82 C81 121.2 . . ? C84 C83 C82 118.4 . . ? C85 C84 C83 121.5 . . ? C84 C85 C86 120.2 . . ? C85 C86 C81 118.6 . . ? C96 C91 C92 119.6 . . ? C96 C91 S50 121.85(9) . . ? C92 C91 S50 118.40(9) . . ? C91 C92 C93 118.8 . . ? C94 C93 C92 121.3 . . ? C93 C94 C95 119.5 . . ? C96 C95 C94 119.8 . . ? C91 C96 C95 120.7 . . ? C102 C101 C106 121.0 . . ? C102 C101 S44 122.83(8) . . ? C106 C101 S44 116.21(8) . . ? C101 C102 C103 118.8 . . ? C104 C103 C102 120.5 . . ? C105 C104 C103 120.3 . . ? C104 C105 C106 121.1 . . ? C105 C106 C101 118.3 . . ? C116 C111 C112 115.2 . . ? C116 C111 S68 121.47(9) . . ? C112 C111 S68 123.24(9) . . ? C111 C112 C113 121.2 . . ? C114 C113 C112 119.4 . . ? C115 C114 C113 118.4 . . ? C114 C115 C116 120.1 . . ? C111 C116 C115 121.4 . . ? C126 C121 C122 122.5 . . ? C126 C121 S70 117.41(9) . . ? C122 C121 S70 120.10(9) . . ? C123 C122 C121 117.3 . . ? C122 C123 C124 122.4 . . ? C123 C124 C125 118.4 . . ? C126 C125 C124 120.5 . . ? C121 C126 C125 118.9 . . ? C136 C131 C132 120.2 . . ? C136 C131 S69 122.48(9) . . ? C132 C131 S69 117.30(9) . . ? C133 C132 C131 118.0 . . ? C134 C133 C132 121.5 . . ? C135 C134 C133 120.6 . . ? C134 C135 C136 119.5 . . ? C131 C136 C135 120.1 . . ? C142 C141 C146 124.5 . . ? C142 C141 S9 121.13(9) . . ? C146 C141 S9 114.37(9) . . ? C141 C142 C143 118.9 . . ? C144 C143 C142 118.9 . . ? C143 C144 C145 121.4 . . ? C144 C145 C146 121.6 . . ? C145 C146 C141 114.7 . . ? C156 C151 C152 120.2 . . ? C156 C151 S54 119.21(9) . . ? C152 C151 S54 120.44(8) . . ? C153 C152 C151 120.1 . . ? C152 C153 C154 120.1 . . ? C153 C154 C155 120.7 . . ? C154 C155 C156 118.3 . . ? C151 C156 C155 120.5 . . ? C162 C161 C166 121.3 . . ? C162 C161 S3 119.26(10) . . ? C166 C161 S3 119.44(10) . . ? C161 C162 C163 119.0 . . ? C164 C163 C162 118.9 . . ? C163 C164 C165 123.2 . . ? C164 C165 C166 117.3 . . ? C161 C166 C165 120.2 . . ? C176 C171 C172 120.4 . . ? C176 C171 S64 118.62(9) . . ? C172 C171 S64 120.85(9) . . ? C173 C172 C171 119.7 . . ? C174 C173 C172 120.9 . . ? C173 C174 C175 118.7 . . ? C176 C175 C174 119.8 . . ? C171 C176 C175 120.0 . . ? C186 C181 C182 121.4 . . ? C186 C181 S47 120.97(9) . . ? C182 C181 S47 117.55(9) . . ? C181 C182 C183 118.6 . . ? C184 C183 C182 120.2 . . ? C185 C184 C183 120.5 . . ? C184 C185 C186 119.8 . . ? C181 C186 C185 119.3 . . ? C196 C191 C192 125.4 . . ? C196 C191 S1 121.62(11) . . ? C192 C191 S1 112.94(10) . . ? C193 C192 C191 118.0 . . ? C192 C193 C194 117.9 . . ? C195 C194 C193 124.8 . . ? C194 C195 C196 115.3 . . ? C191 C196 C195 118.1 . . ? C202 C201 C206 121.1 . . ? C202 C201 S2 123.54(9) . . ? C206 C201 S2 115.35(9) . . ? C201 C202 C203 121.8 . . ? C204 C203 C202 116.6 . . ? C205 C204 C203 122.4 . . ? C204 C205 C206 120.7 . . ? C201 C206 C205 117.2 . . ? C212 C211 C216 120.9 . . ? C212 C211 S48 122.03(9) . . ? C216 C211 S48 116.95(9) . . ? C211 C212 C213 121.7 . . ? C214 C213 C212 117.4 . . ? C213 C214 C215 122.7 . . ? C214 C215 C216 118.1 . . ? C211 C216 C215 119.1 . . ? C226 C221 C222 121.2 . . ? C226 C221 S4 123.15(9) . . ? C222 C221 S4 115.57(9) . . ? C221 C222 C223 117.7 . . ? C224 C223 C222 122.2 . . ? C223 C224 C225 118.4 . . ? C224 C225 C226 121.0 . . ? C221 C226 C225 119.3 . . ? C236 C231 C232 123.8 . . ? C236 C231 S63 120.35(9) . . ? C232 C231 S63 115.87(9) . . ? C231 C232 C233 117.8 . . ? C232 C233 C234 118.8 . . ? C235 C234 C233 120.1 . . ? C234 C235 C236 122.7 . . ? C231 C236 C235 116.6 . . ? C242 C241 C246 121.0 . . ? C242 C241 S59 122.61(9) . . ? C246 C241 S59 116.38(9) . . ? C241 C242 C243 120.9 . . ? C244 C243 C242 123.6 . . ? C243 C244 C245 115.7 . . ? C244 C245 C246 120.5 . . ? C241 C246 C245 113.7 . . ? C252 C251 C256 120.8 . . ? C252 C251 S57 116.61(9) . . ? C256 C251 S57 122.37(9) . . ? C251 C252 C253 119.5 . . ? C254 C253 C252 119.6 . . ? C253 C254 C255 120.5 . . ? C256 C255 C254 118.6 . . ? C255 C256 C251 120.9 . . ? C262 C261 C266 119.5 . . ? C262 C261 S65 123.13(9) . . ? C266 C261 S65 117.23(9) . . ? C261 C262 C263 120.9 . . ? C264 C263 C262 118.8 . . ? C263 C264 C265 121.0 . . ? C266 C265 C264 119.2 . . ? C265 C266 C261 120.5 . . ? C276 C271 C272 119.4 . . ? C276 C271 S5 123.46(9) . . ? C272 C271 S5 117.13(9) . . ? C271 C272 C273 119.0 . . ? C274 C273 C272 119.3 . . ? C273 C274 C275 121.8 . . ? C274 C275 C276 120.6 . . ? C271 C276 C275 119.7 . . ? C282 C281 C286 122.1 . . ? C282 C281 S6 122.54(10) . . ? C286 C281 S6 115.39(10) . . ? C281 C282 C283 119.0 . . ? C284 C283 C282 120.1 . . ? C285 C284 C283 118.2 . . ? C284 C285 C286 123.2 . . ? C281 C286 C285 117.3 . . ? C292 C291 C296 123.1 . . ? C292 C291 S56 116.15(10) . . ? C296 C291 S56 120.76(10) . . ? C291 C292 C293 117.5 . . ? C294 C293 C292 121.7 . . ? C293 C294 C295 119.3 . . ? C296 C295 C294 117.9 . . ? C291 C296 C295 119.8 . . ? C302 C301 C306 120.0 . . ? C302 C301 S60 122.09(9) . . ? C306 C301 S60 117.83(9) . . ? C301 C302 C303 120.4 . . ? C304 C303 C302 120.0 . . ? C303 C304 C305 120.5 . . ? C304 C305 C306 120.0 . . ? C301 C306 C305 118.9 . . ? C316 C311 C312 119.2 . . ? C316 C311 S8 117.68(9) . . ? C312 C311 S8 123.13(9) . . ? C313 C312 C311 120.3 . . ? C312 C313 C314 120.9 . . ? C313 C314 C315 118.9 . . ? C316 C315 C314 119.1 . . ? C311 C316 C315 121.6 . . ? C326 C321 C322 122.1 . . ? C326 C321 S7 122.92(9) . . ? C322 C321 S7 114.94(9) . . ? C321 C322 C323 120.0 . . ? C322 C323 C324 118.8 . . ? C325 C324 C323 119.1 . . ? C326 C325 C324 120.3 . . ? C321 C326 C325 119.7 . . ? C336 C331 C332 119.7 . . ? C336 C331 S72 116.85(9) . . ? C332 C331 S72 123.40(9) . . ? C331 C332 C333 121.9 . . ? C334 C333 C332 118.3 . . ? C333 C334 C335 120.8 . . ? C336 C335 C334 119.8 . . ? C331 C336 C335 119.5 . . ? C346 C341 C342 122.8 . . ? C346 C341 S10 121.13(9) . . ? C342 C341 S10 116.09(9) . . ? C343 C342 C341 118.2 . . ? C344 C343 C342 120.9 . . ? C345 C344 C343 120.1 . . ? C344 C345 C346 120.2 . . ? C341 C346 C345 117.8 . . ? C352 C351 C356 121.0 . . ? C352 C351 S71 120.74(9) . . ? C356 C351 S71 118.21(9) . . ? C351 C352 C353 120.3 . . ? C354 C353 C352 119.3 . . ? C355 C354 C353 119.7 . . ? C354 C355 C356 121.4 . . ? C351 C356 C355 117.9 . . ? C362 C361 C366 120.5 . . ? C362 C361 S51 117.60(9) . . ? C366 C361 S51 121.94(9) . . ? C361 C362 C363 119.6 . . ? C364 C363 C362 120.4 . . ? C365 C364 C363 120.6 . . ? C364 C365 C366 119.9 . . ? C361 C366 C365 119.1 . . ? C2A N1A C6A 122.1 . . ? C2A N1A Cd28 119.9 . . ? C6A N1A Cd28 116.5 . . ? N1A C2A C3A 123.5 . . ? C4A C3A C2A 117.2 . . ? C3A C4A C5A 120.4 . . ? C3A C4A C4A' 119.5(7) . . ? C5A C4A C4A' 120.1(7) . . ? C4A C5A C6A 117.3 . . ? N1A C6A C5A 119.2 . . ? C2B N1B C6B 118.6 . . ? C2B N1B Cd29 119.9 . 2_546 ? C6B N1B Cd29 121.5 . 2_546 ? N1B C2B C3B 128.3 . . ? N1B C2B C6B 31.1 . . ? C3B C2B C6B 97.2 . . ? C4B C3B C2B 110.4 . . ? C5B C4B C3B 119.5 . . ? C5B C4B C4B' 120.5(6) . . ? C3B C4B C4B' 120.0(6) . . ? C4B C5B C6B 113.9 . . ? N1B C6B C5B 129.4 . . ? N1B C6B C2B 30.3 . . ? C5B C6B C2B 99.1 . . ? C6C N1C C2C 118.7 . . ? C6C N1C Cd24 118.7 . . ? C2C N1C Cd24 122.0 . . ? N1C C2C C3C 121.4 . . ? C4C C3C C2C 120.0 . . ? C3C C4C C5C 118.1 . . ? C3C C4C C4C' 121.0(5) . . ? C5C C4C C4C' 121.0(5) . . ? C4C C5C C6C 119.1 . . ? N1C C6C C5C 122.6 . . ? C6D N1D C2D 117.0 . . ? C6D N1D Cd31 120.1 . 3_667 ? C2D N1D Cd31 122.7 . 3_667 ? N1D C2D C3D 127.0 . . ? C4D C3D C2D 116.8 . . ? C5D C4D C3D 116.7 . . ? C5D C4D C4D' 119.2(5) . . ? C3D C4D C4D' 124.0(5) . . ? C4D C5D C6D 114.2 . . ? N1D C6D C5D 128.2 . . ? C4B' C4A' C4A 115.8(11) . . ? C4A' C4B' C4B 115.9(11) . . ? C4C C4C' C4D' 111.9(8) . . ? C4D C4D' C4C' 115.2(8) . . ? S33 Cd1 S34 107.98(8) . . ? S33 Cd1 S35 111.82(8) . . ? S34 Cd1 S35 110.59(8) . . ? S33 Cd1 S39 110.70(8) . . ? S34 Cd1 S39 107.89(8) . . ? S35 Cd1 S39 107.80(8) . . ? S38 Cd2 S34 110.32(8) . . ? S38 Cd2 S36 111.99(8) . . ? S34 Cd2 S36 110.50(8) . . ? S38 Cd2 S45 107.82(8) . . ? S34 Cd2 S45 108.69(8) . . ? S36 Cd2 S45 107.38(8) . . ? S38 Cd3 S33 109.89(8) . . ? S38 Cd3 S37 113.49(8) . . ? S33 Cd3 S37 109.33(8) . . ? S38 Cd3 S41 108.45(8) . . ? S33 Cd3 S41 111.04(8) . . ? S37 Cd3 S41 104.54(8) . . ? S37 Cd4 S35 112.68(8) . . ? S37 Cd4 S36 109.74(8) . . ? S35 Cd4 S36 112.78(8) . . ? S37 Cd4 S46 105.21(8) . . ? S35 Cd4 S46 106.04(8) . . ? S36 Cd4 S46 110.02(8) . . ? S42 Cd5 S34 117.34(8) . . ? S42 Cd5 S58 115.12(8) . . ? S34 Cd5 S58 106.84(8) . . ? S42 Cd5 S70 117.31(8) . . ? S34 Cd5 S70 93.97(8) . . ? S58 Cd5 S70 103.51(8) . . ? S43 Cd6 S33 115.37(8) . . ? S43 Cd6 S44 111.41(9) . . ? S33 Cd6 S44 107.25(8) . . ? S43 Cd6 S9 118.06(8) . . ? S33 Cd6 S9 94.75(8) . . ? S44 Cd6 S9 108.50(9) . . ? S40 Cd7 S35 114.92(8) . . ? S40 Cd7 S61 112.78(8) . . ? S35 Cd7 S61 104.20(8) . . ? S40 Cd7 S53 110.14(8) . . ? S35 Cd7 S53 103.43(8) . . ? S61 Cd7 S53 110.88(8) . . ? S43 Cd8 S34 112.46(8) . . ? S43 Cd8 S69 113.34(8) . . ? S34 Cd8 S69 109.68(8) . . ? S43 Cd8 S50 113.94(9) . . ? S34 Cd8 S50 100.84(8) . . ? S69 Cd8 S50 105.68(9) . . ? S40 Cd9 S33 116.18(8) . . ? S40 Cd9 S54 114.19(8) . . ? S33 Cd9 S54 109.04(8) . . ? S40 Cd9 S67 115.06(8) . . ? S33 Cd9 S67 95.18(8) . . ? S54 Cd9 S67 105.18(8) . . ? S42 Cd10 S35 115.59(8) . . ? S42 Cd10 S68 114.26(9) . . ? S35 Cd10 S68 105.98(8) . . ? S42 Cd10 S52 114.35(8) . . ? S35 Cd10 S52 102.94(8) . . ? S68 Cd10 S52 102.21(9) . . ? S53 Cd11 S39 115.43(8) . . ? S53 Cd11 S67 126.55(9) . . ? S39 Cd11 S67 90.42(8) . . ? S53 Cd11 S55 108.67(8) . . ? S39 Cd11 S55 110.78(8) . . ? S67 Cd11 S55 103.35(8) . . ? S40 Cd12 S37 118.52(8) . . ? S40 Cd12 S57 114.43(9) . . ? S37 Cd12 S57 104.55(8) . . ? S40 Cd12 S65 102.24(9) . . ? S37 Cd12 S65 111.50(9) . . ? S57 Cd12 S65 104.96(9) . . ? S42 Cd13 S36 118.68(8) . . ? S42 Cd13 S51 109.23(8) . . ? S36 Cd13 S51 102.19(8) . . ? S42 Cd13 S3 113.93(9) . . ? S36 Cd13 S3 100.99(9) . . ? S51 Cd13 S3 111.04(9) . . ? S66 Cd14 S38 117.46(8) . . ? S66 Cd14 S1 120.15(9) . . ? S38 Cd14 S1 94.26(9) . . ? S66 Cd14 S63 110.90(9) . . ? S38 Cd14 S63 105.61(9) . . ? S1 Cd14 S63 106.50(9) . . ? S66 Cd15 S36 118.35(8) . . ? S66 Cd15 S47 111.62(9) . . ? S36 Cd15 S47 106.09(8) . . ? S66 Cd15 S64 103.08(9) . . ? S36 Cd15 S64 109.93(8) . . ? S47 Cd15 S64 107.34(9) . . ? S43 Cd16 S38 112.92(8) . . ? S43 Cd16 S48 111.10(9) . . ? S38 Cd16 S48 107.87(8) . . ? S43 Cd16 S71 111.83(9) . . ? S38 Cd16 S71 104.13(9) . . ? S48 Cd16 S71 108.66(9) . . ? S66 Cd17 S37 118.19(8) . . ? S66 Cd17 S59 112.15(9) . . ? S37 Cd17 S59 103.83(8) . . ? S66 Cd17 S7 109.95(9) . . ? S37 Cd17 S7 101.18(8) . . ? S59 Cd17 S7 110.91(9) . . ? S1 Cd18 S45 106.52(9) . . ? S1 Cd18 S47 121.37(9) . . ? S45 Cd18 S47 100.74(8) . . ? S1 Cd18 S2 115.63(10) . . ? S45 Cd18 S2 107.93(9) . . ? S47 Cd18 S2 103.13(10) . . ? S51 Cd19 S70 124.54(9) . . ? S51 Cd19 S45 117.55(9) . . ? S70 Cd19 S45 89.68(8) . . ? S51 Cd19 S10 104.08(9) . . ? S70 Cd19 S10 110.16(9) . . ? S45 Cd19 S10 110.28(8) . . ? S44 Cd20 S39 121.55(8) . . ? S44 Cd20 S50 118.05(8) . . ? S39 Cd20 S50 92.66(8) . . ? S44 Cd20 S62 110.24(9) . . ? S39 Cd20 S62 107.75(8) . . ? S50 Cd20 S62 104.32(8) . . ? S69 Cd21 S45 123.13(8) . . ? S69 Cd21 S48 115.17(9) . . ? S45 Cd21 S48 97.51(9) . . ? S69 Cd21 S72 111.77(9) . . ? S45 Cd21 S72 104.98(9) . . ? S48 Cd21 S72 101.39(9) . . ? S58 Cd22 S52 120.87(9) . . ? S58 Cd22 S39 115.71(8) . . ? S52 Cd22 S39 95.21(8) . . ? S58 Cd22 S49 113.28(8) . . ? S52 Cd22 S49 103.58(8) . . ? S39 Cd22 S49 105.77(8) . . ? S54 Cd23 S57 117.07(9) . . ? S54 Cd23 S41 123.10(8) . . ? S57 Cd23 S41 96.55(9) . . ? S54 Cd23 S60 111.80(9) . . ? S57 Cd23 S60 98.08(9) . . ? S41 Cd23 S60 106.61(8) . . ? N1C Cd24 S62 112.55(7) . . ? N1C Cd24 S55 93.00(7) . . ? S62 Cd24 S55 115.79(9) . . ? N1C Cd24 S49 97.90(7) . . ? S62 Cd24 S49 112.66(9) . . ? S55 Cd24 S49 120.95(9) . . ? S64 Cd25 S46 129.23(9) . . ? S64 Cd25 S3 117.07(9) . . ? S46 Cd25 S3 90.16(9) . . ? S64 Cd25 S56 107.88(9) . . ? S46 Cd25 S56 102.04(9) . . ? S3 Cd25 S56 108.01(9) . . ? S71 Cd26 S41 125.95(9) . . ? S71 Cd26 S9 115.48(9) . . ? S41 Cd26 S9 90.55(8) . . ? S71 Cd26 S4 110.85(9) . . ? S41 Cd26 S4 102.87(8) . . ? S9 Cd26 S4 108.72(9) . . ? S65 Cd27 S7 129.35(9) . . ? S65 Cd27 S46 118.90(9) . . ? S7 Cd27 S46 87.08(8) . . ? S65 Cd27 S6 97.81(9) . . ? S7 Cd27 S6 111.00(9) . . ? S46 Cd27 S6 113.50(9) . . ? N1A Cd28 S8 102.62(7) . . ? N1A Cd28 S60 103.88(7) . . ? S8 Cd28 S60 121.76(9) . . ? N1A Cd28 S4 93.45(7) . . ? S8 Cd28 S4 113.57(10) . . ? S60 Cd28 S4 115.42(9) . . ? N1B Cd29 S2 111.41(7) 2_556 . ? N1B Cd29 S10 97.96(7) 2_556 . ? S2 Cd29 S10 116.79(10) . . ? N1B Cd29 S72 94.10(7) 2_556 . ? S2 Cd29 S72 113.10(10) . . ? S10 Cd29 S72 119.22(9) . . ? S59 Cd30 S63 127.46(9) . . ? S59 Cd30 S41 113.94(9) . . ? S63 Cd30 S41 96.88(9) . . ? S59 Cd30 S8 104.67(9) . . ? S63 Cd30 S8 102.65(9) . . ? S41 Cd30 S8 110.32(9) . . ? N1D Cd31 S56 98.15(8) 3_667 . ? N1D Cd31 S6 100.22(8) 3_667 . ? S56 Cd31 S6 118.77(10) . . ? N1D Cd31 S5 107.27(8) 3_667 . ? S56 Cd31 S5 108.62(9) . . ? S6 Cd31 S5 120.16(10) . . ? S68 Cd32 S46 129.58(8) . . ? S68 Cd32 S5 115.17(9) . . ? S46 Cd32 S5 106.46(8) . . ? S68 Cd32 S61 104.63(9) . . ? S46 Cd32 S61 91.15(8) . . ? S5 Cd32 S61 103.83(8) . . ? C191 S1 Cd18 107.06(14) . . ? C191 S1 Cd14 107.70(13) . . ? Cd18 S1 Cd14 105.89(11) . . ? C201 S2 Cd29 99.64(14) . . ? C201 S2 Cd18 108.93(14) . . ? Cd29 S2 Cd18 100.32(9) . . ? C161 S3 Cd25 109.76(14) . . ? C161 S3 Cd13 106.50(13) . . ? Cd25 S3 Cd13 111.19(10) . . ? C221 S4 Cd28 101.02(12) . . ? C221 S4 Cd26 110.42(13) . . ? Cd28 S4 Cd26 103.50(10) . . ? C271 S5 Cd31 97.09(12) . . ? C271 S5 Cd32 115.61(13) . . ? Cd31 S5 Cd32 102.26(9) . . ? C281 S6 Cd31 109.34(13) . . ? C281 S6 Cd27 103.22(13) . . ? Cd31 S6 Cd27 94.57(9) . . ? C321 S7 Cd27 117.42(13) . . ? C321 S7 Cd17 106.27(12) . . ? Cd27 S7 Cd17 108.52(10) . . ? C311 S8 Cd28 109.35(13) . . ? C311 S8 Cd30 101.63(12) . . ? Cd28 S8 Cd30 95.92(9) . . ? C141 S9 Cd26 111.22(12) . . ? C141 S9 Cd6 108.42(12) . . ? Cd26 S9 Cd6 110.31(10) . . ? C341 S10 Cd29 103.53(12) . . ? C341 S10 Cd19 105.12(12) . . ? Cd29 S10 Cd19 98.18(9) . . ? Cd3 S33 Cd1 108.78(9) . . ? Cd3 S33 Cd9 110.49(9) . . ? Cd1 S33 Cd9 106.78(8) . . ? Cd3 S33 Cd6 106.81(8) . . ? Cd1 S33 Cd6 110.36(9) . . ? Cd9 S33 Cd6 113.56(9) . . ? Cd1 S34 Cd2 108.41(9) . . ? Cd1 S34 Cd5 108.37(9) . . ? Cd2 S34 Cd5 108.49(9) . . ? Cd1 S34 Cd8 109.24(9) . . ? Cd2 S34 Cd8 110.63(9) . . ? Cd5 S34 Cd8 111.62(9) . . ? Cd1 S35 Cd4 104.89(8) . . ? Cd1 S35 Cd7 110.63(9) . . ? Cd4 S35 Cd7 106.84(9) . . ? Cd1 S35 Cd10 106.82(9) . . ? Cd4 S35 Cd10 112.05(9) . . ? Cd7 S35 Cd10 115.16(9) . . ? Cd2 S36 Cd4 105.52(9) . . ? Cd2 S36 Cd13 111.47(9) . . ? Cd4 S36 Cd13 102.86(8) . . ? Cd2 S36 Cd15 105.36(8) . . ? Cd4 S36 Cd15 111.94(9) . . ? Cd13 S36 Cd15 119.05(9) . . ? Cd3 S37 Cd4 105.95(9) . . ? Cd3 S37 Cd12 105.77(9) . . ? Cd4 S37 Cd12 109.78(9) . . ? Cd3 S37 Cd17 109.42(9) . . ? Cd4 S37 Cd17 106.74(9) . . ? Cd12 S37 Cd17 118.54(9) . . ? Cd3 S38 Cd2 105.20(8) . . ? Cd3 S38 Cd14 105.51(9) . . ? Cd2 S38 Cd14 110.61(9) . . ? Cd3 S38 Cd16 114.16(9) . . ? Cd2 S38 Cd16 106.13(9) . . ? Cd14 S38 Cd16 114.87(9) . . ? Cd20 S39 Cd11 108.31(9) . . ? Cd20 S39 Cd1 106.90(8) . . ? Cd11 S39 Cd1 105.49(9) . . ? Cd20 S39 Cd22 112.11(9) . . ? Cd11 S39 Cd22 114.32(9) . . ? Cd1 S39 Cd22 109.26(9) . . ? Cd9 S40 Cd12 100.52(9) . . ? Cd9 S40 Cd7 110.03(9) . . ? Cd12 S40 Cd7 104.07(9) . . ? Cd23 S41 Cd30 117.56(10) . . ? Cd23 S41 Cd26 110.48(9) . . ? Cd30 S41 Cd26 109.90(9) . . ? Cd23 S41 Cd3 106.52(9) . . ? Cd30 S41 Cd3 108.05(9) . . ? Cd26 S41 Cd3 103.29(9) . . ? Cd10 S42 Cd5 103.34(9) . . ? Cd10 S42 Cd13 103.22(9) . . ? Cd5 S42 Cd13 106.64(9) . . ? Cd6 S43 Cd8 107.14(9) . . ? Cd6 S43 Cd16 106.74(9) . . ? Cd8 S43 Cd16 106.73(10) . . ? C101 S44 Cd20 98.20(12) . . ? C101 S44 Cd6 108.88(11) . . ? Cd20 S44 Cd6 102.38(9) . . ? Cd18 S45 Cd19 113.11(9) . . ? Cd18 S45 Cd2 108.26(9) . . ? Cd19 S45 Cd2 105.92(9) . . ? Cd18 S45 Cd21 114.11(9) . . ? Cd19 S45 Cd21 107.70(9) . . ? Cd2 S45 Cd21 107.28(9) . . ? Cd32 S46 Cd25 111.70(9) . . ? Cd32 S46 Cd4 109.70(9) . . ? Cd25 S46 Cd4 103.56(8) . . ? Cd32 S46 Cd27 115.89(9) . . ? Cd25 S46 Cd27 107.44(9) . . ? Cd4 S46 Cd27 107.77(9) . . ? C181 S47 Cd18 105.42(12) . . ? C181 S47 Cd15 108.67(13) . . ? Cd18 S47 Cd15 106.93(10) . . ? C211 S48 Cd21 109.05(13) . . ? C211 S48 Cd16 106.98(12) . . ? Cd21 S48 Cd16 107.16(9) . . ? C41 S49 Cd24 94.04(11) . . ? C41 S49 Cd22 109.78(11) . . ? Cd24 S49 Cd22 102.24(9) . . ? C91 S50 Cd20 110.64(12) . . ? C91 S50 Cd8 109.47(11) . . ? Cd20 S50 Cd8 109.47(10) . . ? C361 S51 Cd19 99.05(12) . . ? C361 S51 Cd13 111.35(12) . . ? Cd19 S51 Cd13 104.17(9) . . ? C71 S52 Cd22 111.79(13) . . ? C71 S52 Cd10 102.15(12) . . ? Cd22 S52 Cd10 107.38(9) . . ? C21 S53 Cd11 98.14(11) . . ? C21 S53 Cd7 109.49(12) . . ? Cd11 S53 Cd7 103.45(9) . . ? C151 S54 Cd23 103.30(12) . . ? C151 S54 Cd9 102.42(11) . . ? Cd23 S54 Cd9 98.71(9) . . ? C31 S55 Cd24 93.74(11) . . ? C31 S55 Cd11 108.47(12) . . ? Cd24 S55 Cd11 97.98(8) . . ? C291 S56 Cd31 107.10(13) . . ? C291 S56 Cd25 106.59(12) . . ? Cd31 S56 Cd25 106.75(11) . . ? C251 S57 Cd23 106.33(12) . . ? C251 S57 Cd12 105.90(12) . . ? Cd23 S57 Cd12 104.93(10) . . ? C81 S58 Cd22 104.30(12) . . ? C81 S58 Cd5 106.38(12) . . ? Cd22 S58 Cd5 100.46(9) . . ? C241 S59 Cd30 103.10(12) . . ? C241 S59 Cd17 104.47(13) . . ? Cd30 S59 Cd17 98.60(9) . . ? C301 S60 Cd28 99.38(12) . . ? C301 S60 Cd23 107.96(13) . . ? Cd28 S60 Cd23 99.24(9) . . ? C11 S61 Cd7 108.15(12) . . ? C11 S61 Cd32 112.19(12) . . ? Cd7 S61 Cd32 110.64(9) . . ? C51 S62 Cd24 101.49(11) . . ? C51 S62 Cd20 106.89(12) . . ? Cd24 S62 Cd20 99.64(9) . . ? C231 S63 Cd30 107.68(13) . . ? C231 S63 Cd14 107.11(13) . . ? Cd30 S63 Cd14 102.86(9) . . ? C171 S64 Cd25 105.13(12) . . ? C171 S64 Cd15 102.53(12) . . ? Cd25 S64 Cd15 102.87(9) . . ? C261 S65 Cd27 104.41(13) . . ? C261 S65 Cd12 100.18(12) . . ? Cd27 S65 Cd12 101.52(9) . . ? Cd14 S66 Cd17 106.92(10) . . ? Cd14 S66 Cd15 103.69(10) . . ? Cd17 S66 Cd15 101.13(9) . . ? C61 S67 Cd11 115.93(12) . . ? C61 S67 Cd9 108.49(12) . . ? Cd11 S67 Cd9 107.73(9) . . ? C111 S68 Cd32 112.70(14) . . ? C111 S68 Cd10 111.91(12) . . ? Cd32 S68 Cd10 106.86(10) . . ? C131 S69 Cd21 98.89(11) . . ? C131 S69 Cd8 105.50(12) . . ? Cd21 S69 Cd8 99.73(9) . . ? C121 S70 Cd19 116.71(12) . . ? C121 S70 Cd5 107.13(11) . . ? Cd19 S70 Cd5 107.03(9) . . ? C351 S71 Cd26 95.67(12) . . ? C351 S71 Cd16 110.31(13) . . ? Cd26 S71 Cd16 104.60(9) . . ? C331 S72 Cd29 98.56(12) . . ? C331 S72 Cd21 110.75(12) . . ? Cd29 S72 Cd21 102.54(10) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.84 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 3.654 _refine_diff_density_min -1.731 _refine_diff_density_rms 0.370 data_COV-8CdSeS-TMDPy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common COV-8CdSeS-TMDPy _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C338 H288 Cd34 N4 S52 Se8' _chemical_formula_weight 10526.12 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 '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 32.028(6) _cell_length_b 27.889(6) _cell_length_c 42.198(9) _cell_angle_alpha 90.00 _cell_angle_beta 99.636(5) _cell_angle_gamma 90.00 _cell_volume 37161(13) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 438 _cell_measurement_theta_min 4.2 _cell_measurement_theta_max 17.4 _exptl_crystal_description 'Fragment of prism' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.38 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.881 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 20320 _exptl_absorpt_coefficient_mu 3.023 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3432 _exptl_absorpt_correction_T_max 0.3930 _exptl_absorpt_process_details 'SADABS (Sheldrick,1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker APEX II diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 'Not measured' _diffrn_reflns_number 213005 _diffrn_reflns_av_R_equivalents 0.1591 _diffrn_reflns_av_sigmaI/netI 0.2535 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 0.98 _diffrn_reflns_theta_max 26.40 _reflns_number_total 75783 _reflns_number_gt 27955 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0644P)^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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 75783 _refine_ls_number_parameters 3253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2318 _refine_ls_R_factor_gt 0.0768 _refine_ls_wR_factor_ref 0.1899 _refine_ls_wR_factor_gt 0.1304 _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_restrained_S_all 0.904 _refine_ls_shift/su_max 0.153 _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 C11 C 0.7447(3) -0.0278(4) 0.9570(3) 0.060(5) Uani 1 1 d G . . C12 C 0.7656(4) -0.0701(4) 0.9674(3) 0.087(7) Uani 1 1 d G . . C13 C 0.7931(4) -0.0911(4) 0.9492(4) 0.093(8) Uani 1 1 d G . . C14 C 0.7997(4) -0.0698(5) 0.9206(4) 0.090(7) Uani 1 1 d G . . C15 C 0.7787(4) -0.0276(5) 0.9102(3) 0.083(7) Uani 1 1 d G . . C16 C 0.7512(4) -0.0066(4) 0.9284(3) 0.070(6) Uani 1 1 d G . . C21 C 0.6770(3) 0.1229(4) 1.0225(2) 0.044(4) Uani 1 1 d G . . C22 C 0.6835(4) 0.0899(4) 1.0475(3) 0.085(7) Uani 1 1 d G . . C23 C 0.7138(5) 0.0989(6) 1.0745(3) 0.097(8) Uani 1 1 d G . . C24 C 0.7374(4) 0.1409(6) 1.0766(3) 0.088(7) Uani 1 1 d G . . C25 C 0.7308(4) 0.1740(5) 1.0516(4) 0.087(7) Uani 1 1 d G . . C26 C 0.7006(4) 0.1650(4) 1.0245(3) 0.061(5) Uani 1 1 d G . . C31 C 0.7393(5) 0.1059(5) 0.8922(3) 0.067(6) Uani 1 1 d G . . C32 C 0.7817(5) 0.1191(5) 0.8970(4) 0.115(9) Uani 1 1 d G . . C33 C 0.8071(4) 0.1062(7) 0.8746(6) 0.21(2) Uani 1 1 d G . . C34 C 0.7899(7) 0.0803(7) 0.8475(5) 0.31(4) Uani 1 1 d G . . C35 C 0.7475(7) 0.0671(6) 0.8426(3) 0.167(17) Uani 1 1 d G . . C36 C 0.7222(4) 0.0799(5) 0.8650(4) 0.104(9) Uani 1 1 d G . . C41 C 0.6173(4) -0.0057(4) 0.8826(3) 0.045(4) Uani 1 1 d G . . C42 C 0.6539(4) -0.0332(5) 0.8894(3) 0.093(8) Uani 1 1 d G . . C43 C 0.6672(4) -0.0603(5) 0.8653(4) 0.124(10) Uani 1 1 d G . . C44 C 0.6438(6) -0.0600(6) 0.8344(4) 0.115(9) Uani 1 1 d G . . C45 C 0.6072(6) -0.0325(7) 0.8277(3) 0.170(14) Uani 1 1 d G . . C46 C 0.5939(4) -0.0054(6) 0.8518(3) 0.129(11) Uani 1 1 d G . . C51 C 0.4756(4) 0.0440(4) 0.9508(4) 0.059(5) Uani 1 1 d G . . C52 C 0.4987(4) 0.0017(5) 0.9516(4) 0.118(10) Uani 1 1 d G . . C53 C 0.4809(6) -0.0413(4) 0.9592(5) 0.158(13) Uani 1 1 d G . . C54 C 0.4400(6) -0.0421(4) 0.9661(5) 0.129(10) Uani 1 1 d G . . C55 C 0.4169(4) 0.0002(6) 0.9654(5) 0.186(17) Uani 1 1 d G . . C56 C 0.4347(4) 0.0433(4) 0.9578(5) 0.145(12) Uani 1 1 d G . . C61 C 0.5588(3) 0.2098(4) 1.04027(18) 0.040(4) Uani 1 1 d G . . C62 C 0.5997(3) 0.1956(5) 1.0533(3) 0.093(8) Uani 1 1 d G . . C63 C 0.6125(3) 0.1954(6) 1.0864(3) 0.113(9) Uani 1 1 d G . . C64 C 0.5845(5) 0.2094(6) 1.10654(18) 0.098(8) Uani 1 1 d G . . C65 C 0.5436(4) 0.2236(5) 1.0935(2) 0.086(7) Uani 1 1 d G . . C66 C 0.5308(3) 0.2239(4) 1.0604(3) 0.056(5) Uani 1 1 d G . . C71 C 0.6813(4) 0.2901(4) 1.0030(2) 0.061(5) Uani 1 1 d G . . C72 C 0.7241(4) 0.3004(5) 1.0046(3) 0.087(7) Uani 1 1 d G . . C73 C 0.7472(4) 0.3195(5) 1.0326(5) 0.115(10) Uani 1 1 d G . . C74 C 0.7275(6) 0.3283(5) 1.0590(3) 0.128(11) Uani 1 1 d G . . C75 C 0.6848(6) 0.3180(6) 1.0574(3) 0.119(10) Uani 1 1 d G . . C76 C 0.6617(4) 0.2989(5) 1.0294(3) 0.091(7) Uani 1 1 d G . . C81 C 0.6998(3) 0.4143(5) 0.9524(3) 0.060(5) Uani 1 1 d G . . C82 C 0.7193(5) 0.3788(5) 0.9370(3) 0.085(7) Uani 1 1 d G . . C83 C 0.7630(5) 0.3731(6) 0.9437(4) 0.114(9) Uani 1 1 d G . . C84 C 0.7872(3) 0.4030(7) 0.9660(5) 0.118(9) Uani 1 1 d G . . C85 C 0.7677(5) 0.4385(6) 0.9815(4) 0.134(11) Uani 1 1 d G . . C86 C 0.7240(5) 0.4441(5) 0.9747(3) 0.097(8) Uani 1 1 d G . . C91 C 0.6543(6) 0.4218(5) 0.8108(3) 0.072(6) Uani 1 1 d G . . C92 C 0.6867(4) 0.4437(8) 0.7980(5) 0.200(18) Uani 1 1 d G . . C93 C 0.6774(7) 0.4704(8) 0.7699(5) 0.24(2) Uani 1 1 d G . . C94 C 0.6357(9) 0.4753(7) 0.7547(4) 0.143(11) Uani 1 1 d G . . C95 C 0.6032(6) 0.4534(9) 0.7675(5) 0.208(19) Uani 1 1 d G . . C96 C 0.6125(5) 0.4266(8) 0.7956(5) 0.155(14) Uani 1 1 d G . . C101 C 0.5365(3) 0.4946(4) 0.8940(2) 0.052(5) Uani 1 1 d G . . C102 C 0.5237(4) 0.5421(4) 0.8901(3) 0.070(6) Uani 1 1 d G . . C103 C 0.5083(4) 0.5659(4) 0.9147(4) 0.080(6) Uani 1 1 d G . . C104 C 0.5058(4) 0.5422(6) 0.9433(3) 0.089(7) Uani 1 1 d G . . C105 C 0.5186(4) 0.4946(6) 0.9472(2) 0.082(7) Uani 1 1 d G . . C106 C 0.5340(4) 0.4708(3) 0.9226(3) 0.059(5) Uani 1 1 d G . . C111 C 0.6486(4) 0.1272(8) 0.8017(3) 0.087(8) Uani 1 1 d G . . C112 C 0.6505(6) 0.0804(7) 0.7906(5) 0.21(2) Uani 1 1 d G . . C113 C 0.6749(7) 0.0699(9) 0.7671(6) 0.38(5) Uani 1 1 d G . . C114 C 0.6974(6) 0.1061(12) 0.7548(4) 0.35(5) Uani 1 1 d G . . C115 C 0.6955(6) 0.1529(10) 0.7660(5) 0.27(3) Uani 1 1 d G . . C116 C 0.6711(6) 0.1634(6) 0.7894(5) 0.156(14) Uani 1 1 d G . . C121 C 0.6276(6) 0.2955(5) 0.7686(4) 0.076(6) Uani 1 1 d G . . C122 C 0.6707(6) 0.2902(6) 0.7796(3) 0.127(10) Uani 1 1 d G . . C123 C 0.6997(5) 0.3024(7) 0.7599(6) 0.174(15) Uani 1 1 d G . . C124 C 0.6856(8) 0.3199(7) 0.7291(5) 0.20(2) Uani 1 1 d G . . C125 C 0.6425(9) 0.3253(7) 0.7181(3) 0.171(18) Uani 1 1 d G . . C126 C 0.6135(6) 0.3130(7) 0.7378(4) 0.143(12) Uani 1 1 d G . . C131 C 0.5586(4) 0.1567(5) 0.7162(3) 0.059(5) Uani 1 1 d G . . C132 C 0.5892(5) 0.1923(5) 0.7175(3) 0.103(8) Uani 1 1 d G . . C133 C 0.6105(5) 0.1990(6) 0.6918(4) 0.140(11) Uani 1 1 d G . . C134 C 0.6013(5) 0.1700(7) 0.6647(3) 0.122(10) Uani 1 1 d G . . C135 C 0.5707(6) 0.1343(6) 0.6634(3) 0.109(8) Uani 1 1 d G . . C136 C 0.5494(4) 0.1277(5) 0.6892(3) 0.104(8) Uani 1 1 d G . . C141 C 0.4262(5) 0.1833(6) 0.6491(3) 0.075(7) Uani 1 1 d G . . C142 C 0.4477(5) 0.1814(6) 0.6232(4) 0.127(11) Uani 1 1 d G . . C143 C 0.4441(6) 0.2189(8) 0.6012(3) 0.139(13) Uani 1 1 d G . . C144 C 0.4189(7) 0.2583(6) 0.6051(5) 0.156(16) Uani 1 1 d G . . C145 C 0.3973(5) 0.2602(6) 0.6311(6) 0.148(14) Uani 1 1 d G . . C146 C 0.4010(4) 0.2227(8) 0.6531(4) 0.098(8) Uani 1 1 d G . . C151 C 0.4580(5) 0.2905(6) 0.7128(3) 0.074(6) Uani 1 1 d G . . C152 C 0.4917(5) 0.2705(5) 0.7006(4) 0.088(7) Uani 1 1 d G . . C153 C 0.5110(5) 0.2960(8) 0.6788(4) 0.126(10) Uani 1 1 d G . . C154 C 0.4966(7) 0.3416(8) 0.6691(4) 0.193(19) Uani 1 1 d G . . C155 C 0.4629(8) 0.3616(5) 0.6813(5) 0.21(2) Uani 1 1 d G . . C156 C 0.4435(6) 0.3361(7) 0.7032(5) 0.170(14) Uani 1 1 d G . . C161 C 0.3551(3) 0.3275(4) 0.8064(3) 0.056(5) Uani 1 1 d G . . C162 C 0.3373(4) 0.3196(5) 0.7745(3) 0.068(6) Uani 1 1 d G . . C163 C 0.3077(4) 0.3516(6) 0.7587(2) 0.105(8) Uani 1 1 d G . . C164 C 0.2959(4) 0.3916(5) 0.7748(4) 0.114(9) Uani 1 1 d G . . C165 C 0.3137(5) 0.3995(4) 0.8067(4) 0.096(7) Uani 1 1 d G . . C166 C 0.3433(4) 0.3674(5) 0.8226(2) 0.077(6) Uani 1 1 d G . . C171 C 0.4695(4) 0.4145(4) 0.7833(3) 0.057(5) Uani 1 1 d G . . C172 C 0.4913(4) 0.4568(6) 0.7800(3) 0.077(6) Uani 1 1 d G . . C173 C 0.4693(6) 0.4977(4) 0.7682(4) 0.115(9) Uani 1 1 d G . . C174 C 0.4254(6) 0.4964(5) 0.7597(4) 0.136(12) Uani 1 1 d G . . C175 C 0.4036(4) 0.4541(7) 0.7631(4) 0.118(9) Uani 1 1 d G . . C176 C 0.4256(4) 0.4131(5) 0.7749(3) 0.076(6) Uani 1 1 d G . . C181 C 0.4216(4) 0.4360(4) 0.8783(3) 0.048(4) Uani 1 1 d G . . C182 C 0.3854(4) 0.4423(5) 0.8920(3) 0.065(5) Uani 1 1 d G . . C183 C 0.3575(3) 0.4794(6) 0.8816(4) 0.082(7) Uani 1 1 d G . . C184 C 0.3657(5) 0.5101(4) 0.8574(4) 0.096(8) Uani 1 1 d G . . C185 C 0.4018(5) 0.5037(4) 0.8437(3) 0.094(8) Uani 1 1 d G . . C186 C 0.4298(4) 0.4667(5) 0.8542(3) 0.068(5) Uani 1 1 d G . . C191 C 0.3935(4) 0.1462(5) 0.9937(2) 0.054(5) Uani 1 1 d G . . C192 C 0.3644(4) 0.1167(5) 1.0053(4) 0.098(8) Uani 1 1 d G . . C193 C 0.3734(6) 0.0987(5) 1.0364(4) 0.149(12) Uani 1 1 d G . . C194 C 0.4115(6) 0.1101(6) 1.0559(3) 0.124(10) Uani 1 1 d G . . C195 C 0.4406(4) 0.1396(6) 1.0444(3) 0.088(7) Uani 1 1 d G . . C196 C 0.4316(4) 0.1576(4) 1.0132(4) 0.064(5) Uani 1 1 d G . . C201 C 0.4782(5) 0.0246(4) 0.8397(5) 0.089(7) Uani 1 1 d G . . C202 C 0.4759(7) -0.0044(7) 0.8127(4) 0.204(19) Uani 1 1 d G . . C203 C 0.4538(8) -0.0475(7) 0.8111(5) 0.35(4) Uani 1 1 d G . . C204 C 0.4340(6) -0.0616(5) 0.8365(7) 0.25(3) Uani 1 1 d G . . C205 C 0.4363(6) -0.0326(8) 0.8635(6) 0.22(2) Uani 1 1 d G . . C206 C 0.4584(6) 0.0105(7) 0.8651(4) 0.138(12) Uani 1 1 d G . . C211 C 0.3673(4) 0.0965(5) 0.8620(4) 0.060(5) Uani 1 1 d G . . C212 C 0.3584(6) 0.0697(6) 0.8339(3) 0.137(11) Uani 1 1 d G . . C213 C 0.3298(6) 0.0319(6) 0.8319(4) 0.161(13) Uani 1 1 d G . . C214 C 0.3102(5) 0.0209(5) 0.8579(5) 0.099(8) Uani 1 1 d G . . C215 C 0.3191(7) 0.0477(7) 0.8860(4) 0.22(2) Uani 1 1 d G . . C216 C 0.3477(6) 0.0855(7) 0.8880(3) 0.24(2) Uani 1 1 d G . . C221 C 0.3660(3) 0.1399(5) 0.7602(3) 0.057(5) Uani 1 1 d G . . C222 C 0.3396(5) 0.1191(5) 0.7344(3) 0.090(7) Uani 1 1 d G . . C223 C 0.2977(4) 0.1336(6) 0.7265(3) 0.119(10) Uani 1 1 d G . . C224 C 0.2821(3) 0.1691(6) 0.7446(4) 0.101(9) Uani 1 1 d G . . C225 C 0.3084(5) 0.1899(5) 0.7704(4) 0.096(7) Uani 1 1 d G . . C226 C 0.3504(4) 0.1754(5) 0.7782(3) 0.075(6) Uani 1 1 d G . . C231 C 0.4244(3) 0.3532(3) 1.0057(3) 0.046(4) Uani 1 1 d G . . C232 C 0.4318(4) 0.3857(5) 0.9823(2) 0.066(5) Uani 1 1 d G . . C233 C 0.4173(4) 0.4326(5) 0.9831(3) 0.089(7) Uani 1 1 d G . . C234 C 0.3954(4) 0.4470(3) 1.0073(4) 0.095(8) Uani 1 1 d G . . C235 C 0.3881(4) 0.4144(6) 1.0307(3) 0.108(9) Uani 1 1 d G . . C236 C 0.4026(4) 0.3676(5) 1.0299(3) 0.060(5) Uani 1 1 d G . . C241 C 0.5663(3) 0.3720(4) 1.01353(18) 0.046(4) Uani 1 1 d G . . C242 C 0.5583(3) 0.3430(3) 1.0386(3) 0.047(4) Uani 1 1 d G . . C243 C 0.5755(4) 0.3545(5) 1.0701(2) 0.080(6) Uani 1 1 d G . . C244 C 0.6008(4) 0.3949(5) 1.0766(2) 0.077(6) Uani 1 1 d G . . C245 C 0.6089(4) 0.4240(4) 1.0515(3) 0.097(8) Uani 1 1 d G . . C246 C 0.5916(4) 0.4125(4) 1.0200(3) 0.074(6) Uani 1 1 d G . . C251 C 0.7294(3) 0.2618(5) 0.8674(3) 0.055(5) Uani 1 1 d G . . C252 C 0.7468(5) 0.2210(4) 0.8558(3) 0.081(6) Uani 1 1 d G . . C253 C 0.7865(5) 0.2231(5) 0.8468(3) 0.100(8) Uani 1 1 d G . . C254 C 0.8089(3) 0.2660(6) 0.8492(4) 0.103(8) Uani 1 1 d G . . C255 C 0.7915(4) 0.3068(5) 0.8607(4) 0.104(8) Uani 1 1 d G . . C256 C 0.7518(5) 0.3047(4) 0.8698(3) 0.074(6) Uani 1 1 d G . . C261 C 0.3140(3) 0.2875(5) 0.8936(3) 0.059(5) Uani 1 1 d G . . C262 C 0.3184(3) 0.2426(4) 0.8802(3) 0.061(5) Uani 1 1 d G . . C263 C 0.2835(5) 0.2199(4) 0.8625(3) 0.090(7) Uani 1 1 d G . . C264 C 0.2441(4) 0.2421(6) 0.8582(3) 0.118(10) Uani 1 1 d G . . C265 C 0.2396(3) 0.2870(6) 0.8716(4) 0.123(10) Uani 1 1 d G . . C266 C 0.2746(4) 0.3097(4) 0.8893(3) 0.080(6) Uani 1 1 d G . . C271 C 0.2180(3) 0.2935(4) 0.6275(3) 0.051(5) Uani 1 1 d G . . C272 C 0.2541(4) 0.3202(4) 0.6258(3) 0.067(6) Uani 1 1 d G . . C273 C 0.2910(3) 0.3119(5) 0.6475(4) 0.083(7) Uani 1 1 d G . . C274 C 0.2918(4) 0.2767(6) 0.6710(3) 0.122(11) Uani 1 1 d G . . C275 C 0.2557(6) 0.2500(4) 0.6727(3) 0.096(8) Uani 1 1 d G . . C276 C 0.2187(4) 0.2583(4) 0.6509(3) 0.058(5) Uani 1 1 d G . . C281 C 0.1637(3) 0.3702(3) 0.7023(3) 0.050(5) Uani 1 1 d G . . C282 C 0.1990(4) 0.3770(4) 0.6876(3) 0.075(6) Uani 1 1 d G . . C283 C 0.2219(3) 0.4194(5) 0.6924(3) 0.090(7) Uani 1 1 d G . . C284 C 0.2095(4) 0.4551(4) 0.7118(3) 0.069(6) Uani 1 1 d G . . C285 C 0.1742(4) 0.4484(4) 0.7265(3) 0.083(7) Uani 1 1 d G . . C286 C 0.1513(3) 0.4060(4) 0.7217(3) 0.066(5) Uani 1 1 d G . . C291 C 0.1230(4) 0.3443(4) 0.7971(3) 0.050(5) Uani 1 1 d G . . C292 C 0.1605(5) 0.3275(4) 0.7887(3) 0.068(5) Uani 1 1 d G . . C293 C 0.1988(4) 0.3491(6) 0.8013(4) 0.083(7) Uani 1 1 d G . . C294 C 0.1995(4) 0.3876(6) 0.8224(4) 0.126(10) Uani 1 1 d G . . C295 C 0.1620(6) 0.4043(4) 0.8308(3) 0.097(8) Uani 1 1 d G . . C296 C 0.1237(4) 0.3827(4) 0.8181(3) 0.086(7) Uani 1 1 d G . . C301 C 0.1085(5) 0.2471(5) 0.8793(3) 0.066(6) Uani 1 1 d G . . C302 C 0.1241(4) 0.2937(6) 0.8808(4) 0.091(7) Uani 1 1 d G . . C303 C 0.1142(6) 0.3252(5) 0.9040(5) 0.188(19) Uani 1 1 d G . . C304 C 0.0887(7) 0.3101(8) 0.9257(4) 0.21(3) Uani 1 1 d G . . C305 C 0.0731(6) 0.2635(9) 0.9242(4) 0.172(17) Uani 1 1 d G . . C306 C 0.0830(5) 0.2320(6) 0.9010(5) 0.108(9) Uani 1 1 d G . . C311 C -0.0173(4) 0.1991(5) 0.8157(2) 0.049(5) Uani 1 1 d G . . C312 C -0.0079(4) 0.2367(4) 0.8373(3) 0.086(7) Uani 1 1 d G . . C313 C -0.0331(6) 0.2450(5) 0.8605(3) 0.118(10) Uani 1 1 d G . . C314 C -0.0677(5) 0.2157(7) 0.8622(3) 0.111(10) Uani 1 1 d G . . C315 C -0.0772(4) 0.1780(6) 0.8405(4) 0.121(10) Uani 1 1 d G . . C316 C -0.0520(5) 0.1698(4) 0.8173(3) 0.093(8) Uani 1 1 d G . . C321 C -0.0980(4) 0.3162(4) 0.7550(3) 0.044(4) Uani 1 1 d G . . C322 C -0.0823(4) 0.3194(5) 0.7877(3) 0.073(6) Uani 1 1 d G . . C323 C -0.1085(6) 0.3349(5) 0.8088(2) 0.104(9) Uani 1 1 d G . . C324 C -0.1503(6) 0.3474(5) 0.7972(4) 0.121(11) Uani 1 1 d G . . C325 C -0.1660(4) 0.3442(5) 0.7645(4) 0.100(8) Uani 1 1 d G . . C326 C -0.1398(4) 0.3286(4) 0.7434(2) 0.069(6) Uani 1 1 d G . . C331 C -0.1255(3) 0.1573(5) 0.7348(3) 0.043(4) Uani 1 1 d G . . C332 C -0.1279(4) 0.1946(4) 0.7563(3) 0.076(6) Uani 1 1 d G . . C333 C -0.1606(5) 0.1959(5) 0.7742(3) 0.113(9) Uani 1 1 d G . . C334 C -0.1909(4) 0.1597(7) 0.7706(4) 0.142(12) Uani 1 1 d G . . C335 C -0.1885(4) 0.1224(6) 0.7491(4) 0.106(9) Uani 1 1 d G . . C336 C -0.1558(4) 0.1212(4) 0.7313(3) 0.072(6) Uani 1 1 d G . . C341 C -0.1766(3) 0.4074(4) 0.6773(3) 0.042(4) Uani 1 1 d G . . C342 C -0.1878(4) 0.4398(4) 0.6994(3) 0.069(6) Uani 1 1 d G . . C343 C -0.2293(5) 0.4416(4) 0.7050(3) 0.079(6) Uani 1 1 d G . . C344 C -0.2596(3) 0.4110(5) 0.6885(4) 0.081(7) Uani 1 1 d G . . C345 C -0.2484(4) 0.3786(5) 0.6663(3) 0.077(6) Uani 1 1 d G . . C346 C -0.2069(4) 0.3768(4) 0.6607(2) 0.064(5) Uani 1 1 d G . . C351 C -0.1990(3) 0.2465(4) 0.6547(3) 0.048(4) Uani 1 1 d G . . C352 C -0.2036(4) 0.2389(5) 0.6865(3) 0.076(6) Uani 1 1 d G . . C353 C -0.2437(6) 0.2339(6) 0.6945(4) 0.115(9) Uani 1 1 d G . . C354 C -0.2793(4) 0.2364(6) 0.6706(6) 0.140(13) Uani 1 1 d G . . C355 C -0.2747(4) 0.2440(5) 0.6388(5) 0.152(15) Uani 1 1 d G . . C356 C -0.2346(5) 0.2490(5) 0.6309(3) 0.081(7) Uani 1 1 d G . . C361 C -0.2011(4) 0.0866(5) 0.6482(3) 0.053(5) Uani 1 1 d G . . C362 C -0.2376(4) 0.1103(4) 0.6535(3) 0.076(6) Uani 1 1 d G . . C363 C -0.2638(3) 0.0894(6) 0.6727(3) 0.088(7) Uani 1 1 d G . . C364 C -0.2536(5) 0.0449(6) 0.6867(3) 0.102(9) Uani 1 1 d G . . C365 C -0.2172(6) 0.0213(4) 0.6815(3) 0.105(8) Uani 1 1 d G . . C366 C -0.1909(4) 0.0421(5) 0.6622(3) 0.090(7) Uani 1 1 d G . . C371 C -0.2132(3) -0.0260(5) 0.5736(3) 0.052(5) Uani 1 1 d G . . C372 C -0.2314(4) 0.0191(4) 0.5681(3) 0.081(6) Uani 1 1 d G . . C373 C -0.2743(5) 0.0233(5) 0.5558(4) 0.112(9) Uani 1 1 d G . . C374 C -0.2990(3) -0.0175(7) 0.5491(4) 0.117(9) Uani 1 1 d G . . C375 C -0.2809(4) -0.0627(5) 0.5546(4) 0.129(11) Uani 1 1 d G . . C376 C -0.2380(5) -0.0669(4) 0.5669(4) 0.090(7) Uani 1 1 d G . . C381 C -0.0849(4) 0.0457(4) 0.5345(4) 0.059(5) Uani 1 1 d G . . C382 C -0.0484(5) 0.0295(6) 0.5541(3) 0.083(6) Uani 1 1 d G . . C383 C -0.0240(4) -0.0062(6) 0.5431(5) 0.123(9) Uani 1 1 d G . . C384 C -0.0363(6) -0.0257(6) 0.5127(5) 0.176(15) Uani 1 1 d G . . C385 C -0.0729(7) -0.0095(7) 0.4932(3) 0.160(13) Uani 1 1 d G . . C386 C -0.0972(5) 0.0262(6) 0.5041(3) 0.105(8) Uani 1 1 d G . . C391 C -0.1506(4) 0.4002(4) 0.5333(2) 0.052(5) Uani 1 1 d G . . C392 C -0.1142(3) 0.4233(4) 0.5275(3) 0.054(5) Uani 1 1 d G . . C393 C -0.1145(4) 0.4485(4) 0.4991(3) 0.082(7) Uani 1 1 d G . . C394 C -0.1513(5) 0.4505(4) 0.4763(2) 0.094(8) Uani 1 1 d G . . C395 C -0.1877(4) 0.4273(5) 0.4821(3) 0.096(8) Uani 1 1 d G . . C396 C -0.1874(3) 0.4021(4) 0.5105(3) 0.069(6) Uani 1 1 d G . . C401 C -0.1507(3) 0.2351(4) 0.5142(2) 0.052(5) Uani 1 1 d G . . C402 C -0.1367(3) 0.2078(4) 0.4905(3) 0.059(5) Uani 1 1 d G . . C403 C -0.1538(5) 0.2152(5) 0.4583(3) 0.092(7) Uani 1 1 d G . . C404 C -0.1849(5) 0.2499(5) 0.4500(2) 0.097(8) Uani 1 1 d G . . C405 C -0.1989(4) 0.2771(4) 0.4737(3) 0.095(8) Uani 1 1 d G . . C406 C -0.1818(4) 0.2698(4) 0.5058(3) 0.066(5) Uani 1 1 d G . . C411 C 0.0954(4) 0.3268(3) 0.5090(3) 0.056(5) Uani 1 1 d G . . C412 C 0.0946(4) 0.3662(5) 0.5291(2) 0.069(6) Uani 1 1 d G . . C413 C 0.1033(4) 0.4117(4) 0.5185(3) 0.074(6) Uani 1 1 d G . . C414 C 0.1128(4) 0.4178(4) 0.4878(4) 0.083(7) Uani 1 1 d G . . C415 C 0.1137(4) 0.3784(5) 0.4677(3) 0.096(8) Uani 1 1 d G . . C416 C 0.1049(4) 0.3329(4) 0.4784(3) 0.068(5) Uani 1 1 d G . . C421 C 0.1456(7) 0.1302(6) 0.5441(3) 0.092(8) Uani 1 1 d G . . C422 C 0.1776(5) 0.1028(8) 0.5347(6) 0.21(2) Uani 1 1 d G . . C423 C 0.1713(7) 0.0812(7) 0.5045(6) 0.25(3) Uani 1 1 d G . . C424 C 0.1330(9) 0.0871(7) 0.4839(4) 0.39(5) Uani 1 1 d G . . C425 C 0.1010(7) 0.1145(7) 0.4934(4) 0.206(19) Uani 1 1 d G . . C426 C 0.1073(6) 0.1360(5) 0.5235(5) 0.177(17) Uani 1 1 d G . . C431 C 0.1682(3) 0.1067(3) 0.6815(3) 0.045(4) Uani 1 1 d G . . C432 C 0.1737(4) 0.0720(5) 0.6589(2) 0.068(5) Uani 1 1 d G . . C433 C 0.1953(4) 0.0298(4) 0.6687(3) 0.077(6) Uani 1 1 d G . . C434 C 0.2113(4) 0.0224(4) 0.7010(4) 0.099(8) Uani 1 1 d G . . C435 C 0.2058(4) 0.0571(6) 0.7236(2) 0.085(7) Uani 1 1 d G . . C436 C 0.1843(4) 0.0993(5) 0.7138(2) 0.077(6) Uani 1 1 d G . . C441 C 0.1553(4) 0.1447(3) 0.7840(2) 0.050(5) Uani 1 1 d G . . C442 C 0.1317(3) 0.1036(5) 0.7869(3) 0.060(5) Uani 1 1 d G . . C443 C 0.1507(5) 0.0639(4) 0.8032(3) 0.081(6) Uani 1 1 d G . . C444 C 0.1934(5) 0.0653(4) 0.8166(3) 0.081(7) Uani 1 1 d G . . C445 C 0.2170(3) 0.1064(6) 0.8138(3) 0.092(7) Uani 1 1 d G . . C446 C 0.1980(4) 0.1461(4) 0.7974(3) 0.066(5) Uani 1 1 d G . . C451 C 0.0770(3) 0.0304(3) 0.6088(3) 0.042(4) Uani 1 1 d G . . C452 C 0.1098(4) 0.0269(4) 0.5911(3) 0.067(5) Uani 1 1 d G . . C453 C 0.1334(3) -0.0151(5) 0.5920(3) 0.088(7) Uani 1 1 d G . . C454 C 0.1241(4) -0.0536(4) 0.6106(4) 0.082(7) Uani 1 1 d G . . C455 C 0.0912(5) -0.0501(4) 0.6282(3) 0.087(7) Uani 1 1 d G . . C456 C 0.0677(3) -0.0081(5) 0.6273(3) 0.064(5) Uani 1 1 d G . . C461 C -0.0248(3) 0.1749(4) 0.49635(19) 0.047(4) Uani 1 1 d G . . C462 C -0.0391(4) 0.1307(3) 0.4838(3) 0.064(5) Uani 1 1 d G . . C463 C -0.0528(4) 0.1257(4) 0.4509(3) 0.093(7) Uani 1 1 d G . . C464 C -0.0522(5) 0.1648(6) 0.4306(2) 0.103(8) Uani 1 1 d G . . C465 C -0.0380(5) 0.2091(5) 0.4432(3) 0.101(8) Uani 1 1 d G . . C466 C -0.0243(4) 0.2141(3) 0.4761(3) 0.064(5) Uani 1 1 d G . . C471 C -0.0424(4) 0.3395(4) 0.5023(2) 0.055(5) Uani 1 1 d G . . C472 C -0.0810(4) 0.3251(4) 0.4849(3) 0.064(5) Uani 1 1 d G . . C473 C -0.0902(4) 0.3336(5) 0.4520(3) 0.109(9) Uani 1 1 d G . . C474 C -0.0607(6) 0.3565(5) 0.4365(2) 0.110(9) Uani 1 1 d G . . C475 C -0.0220(5) 0.3709(5) 0.4540(4) 0.111(9) Uani 1 1 d G . . C476 C -0.0128(3) 0.3624(5) 0.4869(4) 0.093(7) Uani 1 1 d G . . C481 C 0.0545(3) 0.0466(3) 0.7199(3) 0.041(4) Uani 1 1 d G . . C482 C 0.0871(3) 0.0258(4) 0.7068(2) 0.054(5) Uani 1 1 d G . . C483 C 0.1030(3) -0.0187(4) 0.7177(3) 0.071(6) Uani 1 1 d G . . C484 C 0.0863(4) -0.0424(3) 0.7417(3) 0.076(6) Uani 1 1 d G . . C485 C 0.0536(4) -0.0216(4) 0.7548(2) 0.077(7) Uani 1 1 d G . . C486 C 0.0377(3) 0.0229(4) 0.7439(3) 0.058(5) Uani 1 1 d G . . C491 C -0.0421(3) -0.0267(3) 0.6473(3) 0.047(4) Uani 1 1 d G . . C492 C -0.0473(4) -0.0555(5) 0.6200(2) 0.066(5) Uani 1 1 d G . . C493 C -0.0286(4) -0.1006(4) 0.6213(3) 0.090(7) Uani 1 1 d G . . C494 C -0.0047(4) -0.1169(3) 0.6498(4) 0.084(7) Uani 1 1 d G . . C495 C 0.0004(4) -0.0881(5) 0.6770(3) 0.080(6) Uani 1 1 d G . . C496 C -0.0183(4) -0.0430(4) 0.6758(2) 0.070(6) Uani 1 1 d G . . C501 C -0.0414(3) 0.5065(3) 0.6234(3) 0.047(4) Uani 1 1 d G . . C502 C -0.0407(4) 0.5449(4) 0.6025(2) 0.083(7) Uani 1 1 d G . . C503 C -0.0407(4) 0.5916(3) 0.6139(3) 0.084(7) Uani 1 1 d G . . C504 C -0.0414(4) 0.5999(4) 0.6463(4) 0.089(7) Uani 1 1 d G . . C505 C -0.0420(4) 0.5616(5) 0.6672(2) 0.073(6) Uani 1 1 d G . . C506 C -0.0420(4) 0.5148(4) 0.6558(3) 0.064(5) Uani 1 1 d G . . C511 C 0.0782(4) 0.4307(3) 0.6073(3) 0.055(5) Uani 1 1 d G . . C512 C 0.0564(4) 0.4601(5) 0.5836(3) 0.088(7) Uani 1 1 d G . . C513 C 0.0695(5) 0.5071(5) 0.5805(4) 0.114(10) Uani 1 1 d G . . C514 C 0.1044(6) 0.5248(3) 0.6012(5) 0.160(15) Uani 1 1 d G . . C515 C 0.1263(4) 0.4954(6) 0.6250(4) 0.125(10) Uani 1 1 d G . . C516 C 0.1132(4) 0.4483(5) 0.6280(3) 0.075(6) Uani 1 1 d G . . C521 C 0.0457(3) 0.4452(3) 0.7122(3) 0.051(5) Uani 1 1 d G . . C522 C 0.0536(4) 0.4785(5) 0.6894(2) 0.070(6) Uani 1 1 d G . . C523 C 0.0726(4) 0.5220(4) 0.6992(4) 0.104(9) Uani 1 1 d G . . C524 C 0.0838(4) 0.5323(4) 0.7318(5) 0.112(10) Uani 1 1 d G . . C525 C 0.0759(4) 0.4989(6) 0.7546(3) 0.104(9) Uani 1 1 d G . . C526 C 0.0568(4) 0.4554(5) 0.7448(3) 0.070(6) Uani 1 1 d G . . C1" C 0.2538(6) 0.3007(7) 0.4450(4) 0.078(7) Uani 1 1 d . . . C2" C 0.2215(10) 0.3427(11) 0.4270(7) 0.142(12) Uani 1 1 d . . . C3" C 0.2324(12) 0.3791(10) 0.4385(11) 0.21(2) Uani 1 1 d . . . C1' C 0.2723(5) 0.3338(7) 1.0706(4) 0.075(6) Uani 1 1 d . . . C2' C 0.2903(7) 0.3181(7) 1.1041(4) 0.077(6) Uani 1 1 d . . . C3' C 0.2756(7) 0.3539(6) 1.1295(5) 0.098(8) Uani 1 1 d . . . N1A N 0.3338(3) 0.2717(4) 0.9965(2) 0.057(4) Uani 1 1 d G . . C2A C 0.3052(3) 0.3093(4) 0.9895(2) 0.051(5) Uani 1 1 d G . . C3A C 0.2852(3) 0.3283(3) 1.0135(3) 0.058(5) Uani 1 1 d G . . C4A C 0.2937(3) 0.3098(4) 1.0445(2) 0.052(5) Uani 1 1 d G . . C5A C 0.3223(3) 0.2722(4) 1.0515(2) 0.059(5) Uani 1 1 d G . . C6A C 0.3423(3) 0.2532(3) 1.0275(3) 0.052(5) Uani 1 1 d G . . N1B N 0.3348(4) 0.4899(3) 1.1194(3) 0.059(4) Uani 1 1 d G . . C2B C 0.3586(3) 0.4505(5) 1.1318(4) 0.167(15) Uani 1 1 d G . . C3B C 0.3388(5) 0.4069(4) 1.1352(4) 0.153(14) Uani 1 1 d G . . C4B C 0.2952(5) 0.4028(4) 1.1262(3) 0.073(6) Uani 1 1 d G . . C5B C 0.2714(3) 0.4422(5) 1.1138(4) 0.136(11) Uani 1 1 d G . . C6B C 0.2912(4) 0.4858(4) 1.1104(4) 0.104(8) Uani 1 1 d G . . N1C N 0.1918(3) 0.2540(3) 0.5234(2) 0.048(4) Uani 1 1 d G . . C2C C 0.1785(3) 0.2359(3) 0.4927(3) 0.062(5) Uani 1 1 d G . . C3C C 0.1984(4) 0.2505(4) 0.4674(2) 0.062(5) Uani 1 1 d G . . C4C C 0.2316(4) 0.2832(4) 0.4730(2) 0.056(5) Uani 1 1 d G . . C5C C 0.2449(3) 0.3012(3) 0.5037(3) 0.064(5) Uani 1 1 d G . . C6C C 0.2250(3) 0.2867(4) 0.5289(2) 0.050(4) Uani 1 1 d G . . N1D N 0.1606(3) 0.5078(3) 0.3994(2) 0.049(4) Uani 1 1 d G . . C2D C 0.1487(3) 0.4639(4) 0.3849(2) 0.055(5) Uani 1 1 d G . . C3D C 0.1704(4) 0.4224(3) 0.3960(3) 0.086(7) Uani 1 1 d G . . C4D C 0.2040(4) 0.4248(4) 0.4214(4) 0.102(8) Uani 1 1 d G . . C5D C 0.2160(4) 0.4686(5) 0.4358(3) 0.094(7) Uani 1 1 d G . . C6D C 0.1943(4) 0.5101(4) 0.4248(3) 0.076(6) Uani 1 1 d G . . Cd1 Cd 0.53039(3) 0.24094(4) 0.88364(3) 0.0375(3) Uani 1 1 d . . . Cd2 Cd 0.41631(3) 0.30975(4) 0.88284(3) 0.0411(3) Uani 1 1 d . . . Cd3 Cd 0.60857(4) 0.33783(4) 0.94533(3) 0.0453(3) Uani 1 1 d . . . Cd4 Cd 0.50347(3) 0.28237(4) 0.97404(3) 0.0402(3) Uani 1 1 d . . . Cd5 Cd 0.44254(4) 0.15766(4) 0.92209(3) 0.0465(3) Uani 1 1 d . . . Cd6 Cd 0.62599(4) 0.31216(4) 0.84671(3) 0.0523(3) Uani 1 1 d . . . Cd7 Cd 0.45023(4) 0.14119(4) 0.82562(3) 0.0471(3) Uani 1 1 d . . . Cd8 Cd 0.38235(4) 0.25915(4) 0.96222(3) 0.0429(3) Uani 1 1 d . . . Cd9 Cd 0.60597(4) 0.19429(4) 0.97020(3) 0.0457(3) Uani 1 1 d . . . Cd10 Cd 0.65178(4) 0.17564(4) 0.88321(3) 0.0465(3) Uani 1 1 d . . . Cd11 Cd 0.54575(4) 0.08935(4) 0.89773(3) 0.0471(3) Uani 1 1 d . . . Cd12 Cd 0.45501(4) 0.28907(4) 0.79409(3) 0.0501(3) Uani 1 1 d . . . Cd13 Cd 0.66933(4) 0.06173(4) 0.94908(3) 0.0486(3) Uani 1 1 d . . . Cd14 Cd 0.51461(4) 0.38591(4) 0.85822(3) 0.0446(3) Uani 1 1 d . . . Cd15 Cd 0.56341(4) 0.19616(5) 0.79700(3) 0.0516(3) Uani 1 1 d . . . Cd16 Cd 0.45266(4) 0.16989(5) 0.73015(3) 0.0581(4) Uani 1 1 d . . . Cd17 Cd 0.62880(4) 0.43972(4) 0.88477(3) 0.0502(3) Uani 1 1 d . . . Cd18 Cd -0.00149(3) 0.23804(4) 0.64133(3) 0.0349(3) Uani 1 1 d . . . Cd19 Cd 0.11204(4) 0.31089(4) 0.63688(3) 0.0438(3) Uani 1 1 d . . . Cd20 Cd -0.00015(4) 0.38697(4) 0.64076(3) 0.0409(3) Uani 1 1 d . . . Cd21 Cd 0.08840(4) 0.16781(4) 0.71051(3) 0.0409(3) Uani 1 1 d . . . Cd22 Cd -0.00275(4) 0.08912(4) 0.64872(3) 0.0424(3) Uani 1 1 d . . . Cd23 Cd -0.11619(4) 0.17016(4) 0.65387(3) 0.0442(3) Uani 1 1 d . . . Cd24 Cd -0.10042(4) 0.31562(4) 0.67307(3) 0.0439(3) Uani 1 1 d . . . Cd25 Cd 0.02228(4) 0.26385(4) 0.55217(3) 0.0453(3) Uani 1 1 d . . . Cd26 Cd 0.06636(4) 0.32055(4) 0.72136(3) 0.0439(3) Uani 1 1 d . . . Cd27 Cd -0.02995(4) 0.21615(4) 0.73347(3) 0.0440(3) Uani 1 1 d . . . Cd28 Cd -0.07323(4) 0.16199(4) 0.56273(3) 0.0449(3) Uani 1 1 d . . . Cd29 Cd 0.09514(4) 0.15282(4) 0.61457(3) 0.0422(3) Uani 1 1 d . . . Cd30 Cd -0.09269(4) 0.30541(4) 0.57057(3) 0.0441(3) Uani 1 1 d . . . Cd31 Cd -0.12085(4) 0.42502(4) 0.61283(3) 0.0446(3) Uani 1 1 d . . . Cd32 Cd -0.12747(4) 0.04534(4) 0.60114(3) 0.0453(3) Uani 1 1 d . . . Cd33 Cd 0.14741(4) 0.24490(4) 0.56127(3) 0.0467(3) Uani 1 1 d . . . Cd34 Cd 0.08521(4) 0.22981(4) 0.79980(3) 0.0489(3) Uani 1 1 d . . . S1 S 0.38053(14) 0.17037(15) 0.95311(10) 0.0504(11) Uani 1 1 d . . . S2 S 0.44176(12) 0.29110(15) 1.00474(9) 0.0409(10) Uani 1 1 d . . . S3 S 0.35784(12) 0.31670(14) 0.91696(9) 0.0416(10) Uani 1 1 d . . . S4 S 0.45722(12) 0.38826(14) 0.89264(10) 0.0445(11) Uani 1 1 d . . . S5 S 0.54160(13) 0.20660(15) 0.99767(9) 0.0451(11) Uani 1 1 d . . . S6 S 0.54508(13) 0.35819(15) 0.97254(10) 0.0450(11) Uani 1 1 d . . . S7 S 0.39235(13) 0.28476(16) 0.82544(10) 0.0489(11) Uani 1 1 d . . . S8 S 0.50020(14) 0.09955(15) 0.94275(11) 0.0544(12) Uani 1 1 d . . . S9 S 0.63554(14) 0.11325(15) 0.98846(10) 0.0506(11) Uani 1 1 d . . . S10 S 0.64289(13) 0.42062(15) 0.94393(10) 0.0508(11) Uani 1 1 d . . . S11 S 0.39972(13) 0.14918(15) 0.86540(10) 0.0493(11) Uani 1 1 d . . . S12 S 0.65374(13) 0.26752(15) 0.96583(10) 0.0491(11) Uani 1 1 d . . . S13 S 0.68070(14) 0.26044(16) 0.88233(11) 0.0535(12) Uani 1 1 d . . . S14 S 0.66660(14) 0.39080(15) 0.84818(11) 0.0541(12) Uani 1 1 d . . . S15 S 0.49889(14) 0.36469(15) 0.79862(10) 0.0528(12) Uani 1 1 d . . . S16 S 0.58948(15) 0.28363(17) 0.79316(11) 0.0627(13) Uani 1 1 d . . . S17 S 0.60142(13) 0.02604(15) 0.91561(11) 0.0517(12) Uani 1 1 d . . . S18 S 0.41844(14) 0.11798(16) 0.76916(10) 0.0548(12) Uani 1 1 d . . . S19 S 0.50782(13) 0.07856(17) 0.84094(11) 0.0583(13) Uani 1 1 d . . . S20 S 0.55479(13) 0.46524(14) 0.86149(10) 0.0471(11) Uani 1 1 d . . . S21 S 0.61482(13) 0.13922(17) 0.83020(10) 0.0563(12) Uani 1 1 d . . . S22 S 0.42990(15) 0.25764(17) 0.73801(10) 0.0619(13) Uani 1 1 d . . . S23 S 0.53170(14) 0.14641(17) 0.74953(10) 0.0584(13) Uani 1 1 d . . . S24 S 0.70613(14) 0.12779(16) 0.92061(11) 0.0567(12) Uani 1 1 d . . . S25 S 0.71060(16) -0.00018(18) 0.98218(11) 0.0688(14) Uani 1 1 d . . . S26 S 0.4298(2) 0.1349(2) 0.67680(12) 0.0942(19) Uani 1 1 d . . . S27 S -0.06036(13) 0.30203(15) 0.72906(9) 0.0458(11) Uani 1 1 d . . . S28 S 0.01740(13) 0.39067(14) 0.70099(10) 0.0459(11) Uani 1 1 d . . . S29 S 0.17011(13) 0.31083(15) 0.60187(10) 0.0472(11) Uani 1 1 d . . . S30 S 0.08289(13) 0.26625(15) 0.52010(10) 0.0475(11) Uani 1 1 d . . . S31 S 0.13977(13) 0.16205(15) 0.67040(9) 0.0465(11) Uani 1 1 d . . . S32 S 0.03216(13) 0.10303(14) 0.70671(10) 0.0462(11) Uani 1 1 d . . . S33 S -0.14911(14) 0.25310(15) 0.64268(11) 0.0524(12) Uani 1 1 d . . . S34 S 0.05901(13) 0.37186(14) 0.60929(10) 0.0479(11) Uani 1 1 d . . . S35 S -0.04619(12) 0.44816(14) 0.60674(10) 0.0436(10) Uani 1 1 d . . . S36 S 0.15536(13) 0.16003(15) 0.58155(10) 0.0509(12) Uani 1 1 d . . . S37 S -0.03001(13) 0.33182(16) 0.54473(10) 0.0494(11) Uani 1 1 d . . . S38 S -0.13016(13) 0.22716(15) 0.55565(10) 0.0480(11) Uani 1 1 d . . . S39 S 0.04488(13) 0.08360(14) 0.60502(10) 0.0468(11) Uani 1 1 d . . . S40 S -0.08373(13) 0.15210(15) 0.71162(10) 0.0469(11) Uani 1 1 d . . . S41 S -0.00768(13) 0.17885(15) 0.53872(10) 0.0495(11) Uani 1 1 d . . . S42 S -0.12265(13) 0.40407(14) 0.67103(10) 0.0466(11) Uani 1 1 d . . . S43 S -0.06365(13) 0.03184(14) 0.64718(10) 0.0449(11) Uani 1 1 d . . . S44 S 0.13466(14) 0.31474(15) 0.69679(10) 0.0497(11) Uani 1 1 d . . . S45 S 0.07220(14) 0.31707(15) 0.78190(10) 0.0511(11) Uani 1 1 d . . . S46 S 0.01275(13) 0.18661(16) 0.78513(10) 0.0497(11) Uani 1 1 d . . . S47 S -0.11708(14) 0.08763(15) 0.54829(10) 0.0546(12) Uani 1 1 d . . . S48 S 0.13313(14) 0.19573(15) 0.76177(10) 0.0518(12) Uani 1 1 d . . . S49 S -0.15155(13) 0.36691(15) 0.56957(10) 0.0480(11) Uani 1 1 d . . . S50 S -0.16930(13) 0.11317(15) 0.62223(10) 0.0486(11) Uani 1 1 d . . . S51 S -0.15877(15) -0.03404(15) 0.58948(12) 0.0626(13) Uani 1 1 d . . . S52 S 0.12305(18) 0.2050(2) 0.85230(12) 0.0825(17) Uani 1 1 d . . . Se1 Se 0.46898(5) 0.24795(5) 0.91717(3) 0.0337(4) Uani 1 1 d . . . Se2 Se 0.57028(5) 0.32263(5) 0.88543(3) 0.0366(4) Uani 1 1 d . . . Se3 Se 0.49836(5) 0.21803(6) 0.82498(4) 0.0389(4) Uani 1 1 d . . . Se4 Se 0.58232(5) 0.17458(5) 0.90879(3) 0.0362(4) Uani 1 1 d . . . Se5 Se 0.06222(5) 0.23977(5) 0.61019(3) 0.0349(4) Uani 1 1 d . . . Se6 Se 0.03171(5) 0.23776(5) 0.70162(3) 0.0350(4) Uani 1 1 d . . . Se7 Se -0.04890(5) 0.16360(5) 0.62559(3) 0.0341(4) Uani 1 1 d . . . Se8 Se -0.05037(5) 0.31244(5) 0.62976(3) 0.0339(4) Uani 1 1 d . . . 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 C11 0.050(12) 0.055(12) 0.072(13) -0.010(10) -0.001(10) 0.011(9) C12 0.078(15) 0.040(11) 0.13(2) 0.030(13) -0.018(14) 0.023(11) C13 0.060(15) 0.065(14) 0.16(2) -0.025(16) 0.037(15) 0.023(12) C14 0.112(19) 0.056(14) 0.101(18) -0.016(13) 0.019(15) -0.016(14) C15 0.078(15) 0.062(14) 0.109(18) -0.001(13) 0.014(13) 0.031(12) C16 0.091(16) 0.060(13) 0.061(13) 0.008(11) 0.017(12) 0.018(11) C21 0.035(10) 0.062(12) 0.036(10) 0.000(9) 0.007(8) 0.022(9) C22 0.088(16) 0.104(17) 0.064(14) 0.042(13) 0.016(12) 0.029(13) C23 0.094(18) 0.14(2) 0.050(14) 0.030(15) 0.005(13) 0.016(16) C24 0.063(15) 0.13(2) 0.071(15) 0.029(15) 0.004(12) 0.037(15) C25 0.052(14) 0.099(17) 0.110(19) -0.005(16) 0.017(13) 0.007(12) C26 0.050(12) 0.072(13) 0.058(12) -0.010(11) 0.004(10) -0.004(10) C31 0.057(13) 0.072(13) 0.083(15) 0.049(12) 0.046(11) 0.039(11) C32 0.061(16) 0.103(18) 0.19(3) 0.077(18) 0.051(17) 0.012(14) C33 0.17(3) 0.22(4) 0.31(5) 0.19(4) 0.21(3) 0.15(3) C34 0.39(7) 0.30(6) 0.33(6) 0.26(5) 0.30(5) 0.29(5) C35 0.27(4) 0.19(3) 0.068(16) 0.062(18) 0.08(2) 0.17(3) C36 0.16(2) 0.101(18) 0.047(13) 0.029(13) 0.025(15) 0.065(17) C41 0.033(10) 0.029(9) 0.076(13) 0.003(9) 0.017(9) -0.004(8) C42 0.079(16) 0.062(14) 0.13(2) -0.038(14) 0.002(14) 0.034(12) C43 0.12(2) 0.13(2) 0.10(2) -0.052(18) -0.027(17) 0.054(17) C44 0.12(2) 0.11(2) 0.11(2) -0.033(17) 0.027(17) 0.039(17) C45 0.18(3) 0.22(3) 0.11(2) -0.06(2) 0.02(2) 0.10(3) C46 0.14(2) 0.16(3) 0.073(16) -0.062(17) -0.021(16) 0.065(19) C51 0.069(13) 0.032(10) 0.082(14) 0.015(9) 0.026(11) -0.003(9) C52 0.100(18) 0.072(16) 0.21(3) 0.034(17) 0.103(19) 0.045(14) C53 0.20(3) 0.061(16) 0.24(4) 0.04(2) 0.13(3) -0.013(19) C54 0.11(2) 0.076(18) 0.22(3) 0.051(19) 0.08(2) -0.005(16) C55 0.14(2) 0.065(17) 0.40(5) 0.08(2) 0.18(3) 0.019(17) C56 0.11(2) 0.073(17) 0.29(4) 0.01(2) 0.12(2) -0.024(15) C61 0.047(11) 0.042(9) 0.033(9) 0.015(8) 0.014(8) 0.008(8) C62 0.070(15) 0.16(2) 0.042(12) 0.005(14) 0.004(10) 0.047(14) C63 0.096(18) 0.19(3) 0.051(13) 0.002(16) 0.002(13) 0.079(17) C64 0.101(18) 0.15(2) 0.043(12) -0.006(13) 0.001(13) 0.041(16) C65 0.091(17) 0.122(19) 0.046(13) 0.006(13) 0.010(11) 0.023(14) C66 0.071(13) 0.070(12) 0.033(10) 0.005(9) 0.031(9) 0.010(10) C71 0.086(16) 0.044(10) 0.044(11) -0.001(9) -0.010(10) 0.018(10) C72 0.029(12) 0.104(17) 0.114(18) 0.022(14) -0.029(11) -0.025(11) C73 0.10(2) 0.11(2) 0.12(2) 0.029(19) -0.036(18) 0.011(16) C74 0.09(2) 0.12(2) 0.15(3) -0.01(2) -0.05(2) 0.008(18) C75 0.16(3) 0.14(2) 0.041(13) -0.035(14) -0.013(15) 0.06(2) C76 0.111(18) 0.112(18) 0.049(13) 0.007(13) 0.006(13) 0.051(15) C81 0.037(11) 0.076(14) 0.068(13) 0.015(11) 0.013(10) 0.000(10) C82 0.051(14) 0.108(18) 0.097(17) 0.012(14) 0.016(12) 0.014(12) C83 0.048(15) 0.13(2) 0.16(3) -0.022(19) 0.017(16) 0.014(15) C84 0.083(19) 0.13(2) 0.14(2) -0.007(19) 0.015(18) 0.012(18) C85 0.037(15) 0.18(3) 0.17(3) -0.03(2) -0.038(16) -0.018(16) C86 0.087(17) 0.096(17) 0.099(17) -0.040(14) -0.014(13) -0.048(14) C91 0.107(18) 0.054(12) 0.064(13) -0.013(10) 0.042(13) -0.015(12) C92 0.09(2) 0.31(5) 0.18(3) 0.13(3) -0.02(2) -0.07(3) C93 0.18(4) 0.32(5) 0.23(4) 0.20(4) 0.04(3) -0.09(4) C94 0.14(3) 0.17(3) 0.11(2) 0.03(2) 0.01(2) -0.01(2) C95 0.15(3) 0.37(6) 0.12(3) 0.09(3) 0.07(2) 0.07(3) C96 0.10(2) 0.31(4) 0.061(16) 0.06(2) 0.023(15) 0.08(2) C101 0.051(11) 0.046(11) 0.055(12) -0.018(9) 0.002(9) -0.006(9) C102 0.051(12) 0.059(13) 0.100(16) 0.008(12) 0.017(11) 0.024(10) C103 0.071(15) 0.067(14) 0.101(17) -0.012(14) 0.014(13) 0.026(11) C104 0.079(16) 0.12(2) 0.065(15) -0.021(15) 0.006(12) -0.002(15) C105 0.090(17) 0.102(18) 0.055(14) 0.011(13) 0.009(12) -0.032(14) C106 0.067(13) 0.079(14) 0.030(10) -0.017(10) 0.008(9) -0.013(10) C111 0.035(12) 0.18(3) 0.046(12) -0.027(15) 0.005(9) 0.018(14) C112 0.061(18) 0.33(5) 0.23(4) -0.24(4) -0.01(2) -0.03(2) C113 0.11(3) 0.70(11) 0.33(6) -0.40(7) 0.08(3) 0.02(5) C114 0.08(3) 0.91(14) 0.07(2) -0.14(5) 0.002(19) 0.10(5) C115 0.07(2) 0.61(9) 0.16(3) 0.16(5) 0.08(2) 0.11(4) C116 0.10(2) 0.26(4) 0.12(2) 0.10(2) 0.050(18) 0.07(2) C121 0.13(2) 0.062(13) 0.050(13) -0.021(11) 0.048(13) -0.030(13) C122 0.12(2) 0.14(2) 0.16(3) -0.021(19) 0.11(2) -0.019(19) C123 0.19(3) 0.13(3) 0.24(4) -0.01(3) 0.15(3) -0.04(2) C124 0.36(7) 0.14(3) 0.14(3) -0.03(3) 0.15(4) -0.11(4) C125 0.32(5) 0.13(3) 0.074(19) 0.002(18) 0.07(3) -0.06(3) C126 0.25(4) 0.12(2) 0.075(18) 0.002(17) 0.07(2) -0.06(2) C131 0.054(12) 0.096(15) 0.031(10) -0.003(10) 0.021(9) -0.002(11) C132 0.13(2) 0.13(2) 0.068(15) -0.020(14) 0.056(14) -0.050(17) C133 0.12(2) 0.21(3) 0.11(2) -0.02(2) 0.069(18) -0.05(2) C134 0.11(2) 0.20(3) 0.071(16) -0.029(18) 0.061(15) -0.02(2) C135 0.11(2) 0.16(2) 0.069(16) -0.011(16) 0.053(15) -0.011(18) C136 0.13(2) 0.14(2) 0.050(13) -0.028(14) 0.022(14) -0.008(17) C141 0.083(16) 0.119(18) 0.025(10) -0.014(11) 0.016(10) -0.052(14) C142 0.15(2) 0.17(3) 0.062(15) -0.044(17) 0.043(16) -0.10(2) C143 0.14(3) 0.19(3) 0.080(19) 0.03(2) 0.009(18) -0.12(3) C144 0.16(3) 0.11(2) 0.16(3) 0.03(2) -0.08(3) -0.05(2) C145 0.09(2) 0.24(4) 0.09(2) -0.04(3) -0.049(18) -0.01(2) C146 0.099(19) 0.13(2) 0.045(13) -0.012(15) -0.033(12) 0.020(16) C151 0.124(19) 0.075(15) 0.021(9) 0.003(10) 0.007(11) -0.021(14) C152 0.089(17) 0.12(2) 0.061(14) 0.014(14) 0.029(12) -0.017(15) C153 0.16(3) 0.13(2) 0.09(2) 0.019(18) 0.048(19) -0.03(2) C154 0.34(6) 0.17(4) 0.08(2) 0.05(2) 0.07(3) -0.09(4) C155 0.39(6) 0.13(3) 0.16(3) 0.02(3) 0.14(4) -0.05(3) C156 0.30(4) 0.11(2) 0.13(2) 0.03(2) 0.12(3) 0.01(3) C161 0.037(10) 0.075(13) 0.055(12) 0.014(10) 0.002(9) 0.003(9) C162 0.059(13) 0.101(16) 0.035(10) 0.002(11) -0.016(9) 0.024(11) C163 0.10(2) 0.15(2) 0.061(15) -0.009(16) -0.003(14) -0.017(18) C164 0.11(2) 0.14(2) 0.075(18) 0.025(17) -0.031(16) -0.025(18) C165 0.072(16) 0.097(18) 0.12(2) 0.007(16) 0.026(14) 0.034(14) C166 0.061(14) 0.070(14) 0.097(16) -0.017(13) 0.001(12) 0.014(11) C171 0.060(13) 0.053(12) 0.058(12) 0.005(10) 0.007(10) 0.001(10) C172 0.098(16) 0.056(13) 0.074(14) -0.002(12) 0.003(12) 0.012(13) C173 0.16(3) 0.10(2) 0.084(18) 0.036(15) 0.016(18) 0.005(19) C174 0.21(3) 0.075(19) 0.12(2) 0.039(18) 0.01(2) 0.07(2) C175 0.14(2) 0.11(2) 0.090(19) 0.001(18) 0.001(17) 0.04(2) C176 0.071(15) 0.094(16) 0.062(13) -0.005(12) 0.009(11) 0.026(13) C181 0.043(11) 0.035(9) 0.058(11) -0.005(9) -0.012(9) -0.005(8) C182 0.043(12) 0.079(14) 0.078(14) -0.030(12) 0.021(11) -0.010(11) C183 0.068(15) 0.065(14) 0.106(19) -0.037(13) -0.007(13) 0.008(12) C184 0.082(18) 0.068(15) 0.12(2) -0.015(15) -0.020(15) 0.046(14) C185 0.11(2) 0.066(15) 0.091(17) -0.001(13) -0.020(15) 0.018(14) C186 0.077(14) 0.069(13) 0.053(12) 0.003(11) -0.004(11) -0.010(12) C191 0.062(13) 0.064(12) 0.036(10) 0.009(9) 0.012(9) 0.007(10) C192 0.093(17) 0.094(17) 0.11(2) 0.014(15) 0.037(15) -0.042(14) C193 0.26(4) 0.10(2) 0.10(2) 0.051(18) 0.05(2) -0.04(2) C194 0.16(3) 0.12(2) 0.083(19) -0.008(17) -0.008(18) -0.03(2) C195 0.101(18) 0.062(14) 0.102(19) 0.008(13) 0.017(15) 0.006(13) C196 0.074(14) 0.046(11) 0.075(14) 0.011(11) 0.021(12) 0.014(10) C201 0.091(18) 0.047(13) 0.12(2) -0.005(14) -0.012(15) 0.000(12) C202 0.41(5) 0.067(18) 0.09(2) -0.047(17) -0.09(3) 0.03(3) C203 0.52(9) 0.07(2) 0.34(6) -0.05(3) -0.26(6) -0.06(4) C204 0.16(3) 0.07(2) 0.46(8) -0.01(4) -0.14(4) -0.02(2) C205 0.16(3) 0.09(2) 0.41(7) 0.00(3) 0.03(4) -0.07(2) C206 0.09(2) 0.09(2) 0.22(3) 0.03(2) -0.01(2) -0.043(16) C211 0.045(11) 0.088(14) 0.054(12) 0.019(11) 0.024(9) -0.003(10) C212 0.19(3) 0.12(2) 0.11(2) -0.024(18) 0.039(19) -0.11(2) C213 0.15(3) 0.13(2) 0.23(4) -0.07(2) 0.12(3) -0.08(2) C214 0.092(18) 0.097(18) 0.106(19) -0.035(16) 0.014(15) -0.021(14) C215 0.33(5) 0.25(4) 0.10(2) -0.06(3) 0.10(3) -0.22(4) C216 0.37(5) 0.27(4) 0.09(2) -0.08(2) 0.09(3) -0.27(4) C221 0.053(12) 0.089(14) 0.027(9) 0.005(10) 0.005(9) -0.019(11) C222 0.058(14) 0.14(2) 0.062(14) -0.004(14) -0.008(11) -0.041(14) C223 0.060(17) 0.22(3) 0.076(17) 0.010(19) -0.002(14) -0.063(18) C224 0.068(16) 0.17(3) 0.065(15) 0.033(16) 0.016(13) 0.013(17) C225 0.077(17) 0.108(19) 0.103(19) 0.032(16) 0.018(14) 0.015(14) C226 0.042(12) 0.080(15) 0.099(16) 0.006(13) 0.000(11) 0.006(11) C231 0.032(10) 0.053(11) 0.050(11) -0.022(9) -0.004(8) 0.008(8) C232 0.070(14) 0.063(13) 0.065(13) -0.009(11) 0.007(11) 0.003(11) C233 0.053(14) 0.076(16) 0.12(2) -0.001(15) -0.042(13) 0.001(12) C234 0.075(17) 0.094(19) 0.11(2) -0.005(16) 0.000(15) 0.013(14) C235 0.077(16) 0.095(18) 0.15(2) -0.084(18) 0.014(16) 0.020(15) C236 0.043(11) 0.072(13) 0.065(12) -0.018(11) 0.007(9) 0.007(10) C241 0.041(10) 0.047(10) 0.053(11) -0.019(9) 0.018(8) 0.006(8) C242 0.071(12) 0.055(11) 0.017(8) 0.001(8) 0.016(8) 0.003(9) C243 0.114(18) 0.079(15) 0.048(13) -0.018(11) 0.012(12) 0.007(13) C244 0.065(14) 0.112(18) 0.056(13) -0.047(13) 0.014(11) -0.015(13) C245 0.085(16) 0.15(2) 0.062(14) -0.050(16) 0.015(13) -0.042(15) C246 0.097(16) 0.062(13) 0.069(14) -0.014(11) 0.027(12) -0.036(12) C251 0.060(12) 0.064(12) 0.045(11) 0.004(10) 0.019(9) -0.007(11) C252 0.092(17) 0.082(16) 0.083(15) 0.001(12) 0.054(13) -0.005(13) C253 0.098(19) 0.095(18) 0.12(2) 0.019(15) 0.069(16) -0.004(15) C254 0.059(15) 0.14(2) 0.12(2) 0.058(18) 0.052(14) 0.014(16) C255 0.092(19) 0.107(19) 0.12(2) -0.027(16) 0.051(16) -0.011(15) C256 0.049(13) 0.085(15) 0.094(15) 0.000(13) 0.029(11) -0.020(11) C261 0.042(12) 0.077(14) 0.061(12) -0.004(11) 0.015(9) -0.006(10) C262 0.052(12) 0.075(13) 0.054(12) -0.002(10) 0.004(9) -0.031(11) C263 0.051(14) 0.14(2) 0.087(16) 0.010(15) 0.022(13) -0.031(14) C264 0.12(2) 0.18(3) 0.052(14) 0.010(17) 0.002(15) -0.07(2) C265 0.075(18) 0.17(3) 0.11(2) 0.04(2) -0.027(15) -0.023(18) C266 0.025(11) 0.121(18) 0.093(16) 0.014(14) 0.005(10) 0.005(12) C271 0.059(12) 0.046(11) 0.051(11) -0.017(9) 0.018(9) 0.005(9) C272 0.053(12) 0.068(13) 0.077(14) -0.027(11) -0.002(11) -0.012(11) C273 0.067(15) 0.097(18) 0.079(16) -0.026(14) -0.004(12) 0.002(13) C274 0.08(2) 0.14(3) 0.13(3) -0.03(2) -0.020(18) 0.048(18) C275 0.12(2) 0.100(19) 0.073(16) -0.012(14) 0.036(16) 0.057(17) C276 0.062(13) 0.055(12) 0.062(12) 0.007(10) 0.024(10) 0.019(10) C281 0.045(11) 0.052(11) 0.046(10) -0.029(9) -0.010(8) -0.004(9) C282 0.035(11) 0.105(17) 0.088(15) -0.027(13) 0.017(11) -0.030(11) C283 0.041(12) 0.091(17) 0.13(2) -0.015(15) 0.002(12) -0.029(12) C284 0.068(15) 0.065(14) 0.069(14) -0.011(11) 0.002(11) -0.009(11) C285 0.069(15) 0.058(14) 0.116(19) -0.025(13) -0.006(13) 0.008(11) C286 0.070(13) 0.038(10) 0.084(15) 0.005(11) -0.007(11) 0.002(10) C291 0.082(14) 0.020(8) 0.044(10) -0.004(8) 0.000(10) -0.014(9) C292 0.083(15) 0.056(12) 0.066(13) 0.007(10) 0.014(12) 0.009(12) C293 0.068(15) 0.068(15) 0.110(19) 0.016(13) 0.011(13) -0.020(12) C294 0.16(3) 0.082(19) 0.14(3) 0.005(18) 0.03(2) -0.056(19) C295 0.15(2) 0.070(15) 0.064(14) -0.016(12) 0.009(15) -0.066(17) C296 0.15(2) 0.057(13) 0.051(13) -0.007(11) 0.018(13) -0.033(14) C301 0.063(13) 0.075(15) 0.051(12) 0.024(11) -0.020(10) 0.022(11) C302 0.084(16) 0.052(13) 0.12(2) 0.003(14) -0.027(14) 0.028(12) C303 0.20(4) 0.14(3) 0.19(4) -0.09(3) -0.09(3) 0.10(2) C304 0.29(5) 0.25(5) 0.07(2) -0.06(3) -0.06(3) 0.19(4) C305 0.23(4) 0.20(4) 0.11(3) 0.07(3) 0.07(3) 0.12(3) C306 0.10(2) 0.16(3) 0.066(16) 0.035(17) 0.018(14) 0.014(18) C311 0.057(12) 0.074(13) 0.015(8) 0.017(9) 0.003(8) 0.009(10) C312 0.15(2) 0.072(14) 0.037(11) -0.004(11) 0.012(13) 0.029(14) C313 0.20(3) 0.13(2) 0.039(13) 0.005(13) 0.050(16) 0.04(2) C314 0.071(17) 0.20(3) 0.069(17) 0.045(19) 0.029(14) 0.007(18) C315 0.10(2) 0.17(3) 0.088(19) 0.008(19) 0.008(16) -0.034(19) C316 0.073(15) 0.14(2) 0.078(15) 0.050(14) 0.057(13) 0.005(15) C321 0.060(12) 0.036(9) 0.042(10) 0.001(8) 0.024(9) -0.012(9) C322 0.118(18) 0.060(13) 0.042(11) -0.017(10) 0.023(12) -0.023(12) C323 0.18(3) 0.073(16) 0.069(16) -0.023(13) 0.044(18) 0.005(17) C324 0.23(3) 0.061(15) 0.11(2) 0.008(15) 0.13(2) 0.015(19) C325 0.13(2) 0.080(16) 0.114(19) 0.039(15) 0.094(18) 0.030(14) C326 0.070(14) 0.067(13) 0.074(14) 0.028(11) 0.028(12) 0.010(11) C331 0.031(10) 0.059(11) 0.044(10) 0.020(9) 0.018(8) -0.008(8) C332 0.073(15) 0.099(17) 0.063(13) -0.009(13) 0.026(11) 0.007(12) C333 0.12(2) 0.13(2) 0.111(19) 0.008(17) 0.087(17) 0.000(17) C334 0.12(2) 0.21(3) 0.13(2) 0.00(2) 0.10(2) -0.04(2) C335 0.060(16) 0.17(3) 0.091(18) 0.015(17) 0.025(14) -0.025(16) C336 0.036(11) 0.114(17) 0.067(13) 0.029(12) 0.011(10) 0.000(11) C341 0.045(11) 0.041(10) 0.038(10) 0.006(8) 0.003(8) 0.001(8) C342 0.080(14) 0.057(12) 0.088(14) -0.015(11) 0.063(12) 0.001(11) C343 0.075(15) 0.095(17) 0.075(15) 0.010(13) 0.035(13) 0.021(13) C344 0.048(13) 0.083(16) 0.12(2) 0.035(14) 0.030(13) 0.012(12) C345 0.073(16) 0.093(16) 0.068(14) 0.000(12) 0.018(12) 0.011(13) C346 0.056(13) 0.073(14) 0.064(13) 0.016(11) 0.010(11) 0.007(11) C351 0.047(11) 0.037(10) 0.058(11) -0.005(9) 0.003(9) 0.003(8) C352 0.082(15) 0.074(14) 0.089(15) 0.013(12) 0.065(13) 0.001(12) C353 0.11(2) 0.11(2) 0.14(2) -0.009(18) 0.072(19) -0.014(18) C354 0.09(2) 0.13(2) 0.22(4) -0.05(3) 0.07(2) -0.005(19) C355 0.08(2) 0.09(2) 0.25(4) -0.03(2) -0.06(2) 0.019(17) C356 0.038(12) 0.066(14) 0.128(19) -0.018(13) -0.019(12) 0.018(10) C361 0.023(10) 0.075(13) 0.064(12) -0.027(10) 0.015(8) -0.018(9) C362 0.057(13) 0.100(16) 0.075(14) -0.022(12) 0.026(11) -0.004(12) C363 0.031(11) 0.15(2) 0.090(17) -0.014(16) 0.036(11) -0.014(13) C364 0.14(2) 0.12(2) 0.070(15) -0.024(15) 0.064(16) -0.067(18) C365 0.13(2) 0.102(19) 0.094(18) -0.030(15) 0.060(17) -0.018(17) C366 0.14(2) 0.041(12) 0.118(18) -0.004(12) 0.089(16) -0.021(13) C371 0.033(10) 0.056(11) 0.072(12) -0.023(10) 0.020(9) -0.014(9) C372 0.060(14) 0.077(15) 0.098(17) -0.007(13) -0.011(12) 0.004(12) C373 0.071(17) 0.12(2) 0.13(2) -0.033(17) -0.026(15) -0.008(15) C374 0.062(16) 0.12(2) 0.17(3) -0.04(2) 0.015(16) -0.009(16) C375 0.049(15) 0.12(2) 0.21(3) -0.05(2) 0.014(17) -0.062(15) C376 0.088(17) 0.062(14) 0.122(19) -0.034(13) 0.024(14) -0.036(13) C381 0.034(11) 0.080(14) 0.063(13) 0.006(11) 0.013(9) 0.000(10) C382 0.070(16) 0.089(16) 0.094(17) -0.004(14) 0.030(14) 0.012(13) C383 0.10(2) 0.15(3) 0.12(2) 0.01(2) 0.023(18) 0.019(19) C384 0.14(3) 0.23(4) 0.16(3) -0.10(3) 0.00(2) 0.06(3) C385 0.19(3) 0.21(4) 0.08(2) -0.06(2) 0.00(2) 0.00(3) C386 0.15(2) 0.11(2) 0.049(14) -0.028(13) 0.009(15) 0.013(17) C391 0.089(14) 0.023(9) 0.041(10) 0.006(8) 0.004(10) 0.022(9) C392 0.048(12) 0.053(11) 0.058(12) 0.016(10) 0.005(9) 0.012(9) C393 0.110(18) 0.073(14) 0.052(13) -0.003(12) -0.016(12) 0.005(13) C394 0.15(2) 0.068(15) 0.064(15) 0.027(12) 0.030(16) 0.029(16) C395 0.14(2) 0.087(17) 0.039(13) -0.012(12) -0.046(13) 0.045(15) C396 0.077(14) 0.094(15) 0.029(10) -0.003(10) -0.009(10) 0.026(12) C401 0.045(11) 0.070(12) 0.039(10) -0.020(10) 0.001(8) -0.024(10) C402 0.081(14) 0.062(12) 0.032(10) 0.004(9) 0.003(10) -0.009(10) C403 0.112(19) 0.079(16) 0.079(17) 0.017(13) 0.002(14) -0.002(14) C404 0.14(2) 0.102(19) 0.034(12) -0.015(13) -0.022(13) -0.060(16) C405 0.097(17) 0.077(15) 0.084(16) 0.019(14) -0.061(14) -0.006(13) C406 0.059(13) 0.066(13) 0.066(13) -0.007(11) -0.017(10) 0.011(10) C411 0.040(10) 0.059(12) 0.074(13) 0.037(11) 0.018(9) -0.003(9) C412 0.082(15) 0.065(13) 0.067(13) -0.015(12) 0.030(11) 0.006(12) C413 0.080(15) 0.053(13) 0.087(16) 0.019(12) 0.007(12) -0.011(11) C414 0.104(17) 0.054(13) 0.089(17) 0.025(13) 0.012(14) -0.011(12) C415 0.116(19) 0.104(18) 0.073(15) 0.057(15) 0.029(14) -0.001(16) C416 0.073(14) 0.078(14) 0.059(12) 0.026(11) 0.026(11) 0.003(11) C421 0.14(2) 0.073(15) 0.069(15) 0.001(13) 0.036(15) -0.056(16) C422 0.21(3) 0.20(3) 0.29(5) -0.18(3) 0.20(3) -0.14(3) C423 0.27(5) 0.30(5) 0.22(4) -0.15(4) 0.17(4) -0.21(4) C424 0.92(14) 0.06(2) 0.34(6) -0.04(3) 0.51(9) -0.04(4) C425 0.33(5) 0.17(3) 0.09(2) 0.00(2) -0.07(3) -0.12(3) C426 0.40(5) 0.070(17) 0.046(16) -0.010(14) 0.00(2) -0.04(3) C431 0.032(10) 0.060(11) 0.044(10) 0.001(9) 0.011(8) -0.003(8) C432 0.082(14) 0.067(13) 0.061(13) -0.005(11) 0.029(11) 0.025(11) C433 0.058(13) 0.087(16) 0.095(17) 0.001(13) 0.042(12) 0.029(12) C434 0.086(17) 0.12(2) 0.085(17) -0.007(16) -0.014(14) 0.015(14) C435 0.057(13) 0.13(2) 0.062(14) 0.013(14) -0.015(11) 0.037(13) C436 0.079(15) 0.120(18) 0.027(10) -0.006(11) -0.007(10) 0.016(13) C441 0.060(12) 0.050(11) 0.034(9) -0.022(8) -0.005(9) 0.031(9) C442 0.077(14) 0.049(11) 0.049(11) 0.006(10) -0.001(10) 0.005(11) C443 0.108(18) 0.062(14) 0.075(15) 0.010(12) 0.020(13) 0.014(13) C444 0.065(15) 0.100(18) 0.072(14) -0.008(13) -0.007(12) 0.032(13) C445 0.065(15) 0.113(19) 0.089(17) -0.043(16) -0.010(13) 0.014(15) C446 0.047(12) 0.076(14) 0.063(13) 0.002(11) -0.020(10) 0.011(10) C451 0.051(11) 0.038(10) 0.034(9) -0.007(8) 0.000(8) 0.000(8) C452 0.065(13) 0.072(14) 0.067(13) -0.023(11) 0.021(11) 0.014(11) C453 0.091(16) 0.073(15) 0.097(17) -0.046(14) 0.007(13) 0.023(13) C454 0.082(17) 0.053(13) 0.103(18) -0.003(13) -0.004(13) 0.011(12) C455 0.106(19) 0.045(13) 0.111(19) -0.009(12) 0.025(15) -0.002(12) C456 0.065(13) 0.046(11) 0.080(14) -0.005(11) 0.011(11) 0.013(10) C461 0.044(10) 0.066(12) 0.031(9) -0.013(9) 0.008(8) -0.004(9) C462 0.083(14) 0.075(14) 0.037(11) -0.012(10) 0.016(10) 0.002(11) C463 0.115(19) 0.086(17) 0.075(16) -0.055(14) 0.006(14) 0.005(14) C464 0.15(2) 0.095(19) 0.062(15) 0.003(15) 0.015(15) -0.001(17) C465 0.18(2) 0.095(17) 0.041(12) -0.013(12) 0.052(14) -0.035(17) C466 0.099(15) 0.066(12) 0.023(9) 0.004(9) 0.003(9) -0.013(11) C471 0.072(13) 0.051(11) 0.043(11) -0.005(9) 0.009(10) 0.014(10) C472 0.095(15) 0.071(13) 0.019(9) -0.005(9) -0.008(9) -0.012(11) C473 0.16(2) 0.070(15) 0.074(16) 0.022(13) -0.044(16) -0.017(15) C474 0.20(3) 0.096(19) 0.043(13) 0.016(13) 0.030(17) 0.03(2) C475 0.10(2) 0.14(2) 0.09(2) 0.061(18) 0.023(15) 0.028(17) C476 0.078(15) 0.123(19) 0.091(17) 0.058(15) 0.055(13) 0.019(14) C481 0.042(10) 0.029(9) 0.047(10) 0.009(8) -0.008(8) -0.007(8) C482 0.056(12) 0.049(11) 0.062(12) -0.001(9) 0.023(10) 0.010(9) C483 0.095(16) 0.030(10) 0.089(15) 0.001(10) 0.019(13) 0.018(10) C484 0.108(18) 0.068(14) 0.044(12) 0.009(11) -0.007(11) -0.037(13) C485 0.13(2) 0.081(16) 0.023(10) 0.019(10) 0.016(11) -0.035(14) C486 0.064(13) 0.063(12) 0.044(11) 0.018(10) -0.001(9) -0.016(10) C491 0.044(11) 0.022(8) 0.077(13) 0.012(9) 0.018(10) -0.003(8) C492 0.058(12) 0.054(12) 0.085(15) -0.024(11) 0.013(11) 0.013(10) C493 0.089(17) 0.076(16) 0.101(18) -0.046(14) 0.007(14) 0.011(13) C494 0.096(17) 0.038(11) 0.12(2) -0.002(13) 0.012(15) -0.003(11) C495 0.075(15) 0.052(13) 0.117(19) 0.020(13) 0.027(13) -0.007(12) C496 0.052(12) 0.064(13) 0.091(15) 0.031(12) 0.002(11) 0.000(10) C501 0.038(10) 0.033(9) 0.074(13) 0.009(9) 0.017(9) 0.008(8) C502 0.109(17) 0.029(10) 0.120(18) 0.004(12) 0.048(14) 0.005(11) C503 0.112(18) 0.038(12) 0.107(18) -0.008(12) 0.028(15) 0.004(11) C504 0.081(16) 0.063(15) 0.12(2) -0.022(15) -0.002(15) -0.006(12) C505 0.071(14) 0.078(15) 0.066(14) -0.012(13) 0.000(11) 0.013(12) C506 0.057(13) 0.061(13) 0.076(14) -0.009(11) 0.016(11) 0.012(10) C511 0.070(13) 0.020(8) 0.091(14) 0.016(9) 0.056(11) 0.001(9) C512 0.100(17) 0.063(13) 0.119(18) 0.058(13) 0.066(14) 0.035(13) C513 0.074(17) 0.094(19) 0.19(3) 0.074(19) 0.072(18) 0.033(15) C514 0.12(3) 0.10(2) 0.29(5) 0.09(3) 0.12(3) 0.02(2) C515 0.11(2) 0.081(18) 0.21(3) -0.026(19) 0.09(2) -0.040(17) C516 0.053(13) 0.071(14) 0.107(17) 0.001(12) 0.034(12) -0.042(11) C521 0.044(11) 0.041(10) 0.063(12) -0.008(10) -0.003(9) 0.009(8) C522 0.070(14) 0.034(10) 0.096(16) 0.006(11) -0.011(12) -0.007(10) C523 0.061(15) 0.048(14) 0.20(3) 0.006(16) 0.007(17) 0.002(11) C524 0.092(19) 0.060(16) 0.18(3) -0.043(18) -0.001(19) -0.025(13) C525 0.095(18) 0.091(18) 0.12(2) -0.075(17) 0.003(15) -0.023(15) C526 0.043(12) 0.092(16) 0.073(14) -0.023(12) 0.006(10) 0.025(11) C1" 0.112(16) 0.080(14) 0.060(12) 0.060(11) 0.062(12) 0.048(12) C2" 0.17(3) 0.12(2) 0.15(3) 0.08(2) 0.06(2) -0.02(2) C3" 0.18(3) 0.07(2) 0.33(5) 0.03(3) -0.08(3) -0.01(2) C1' 0.057(12) 0.124(18) 0.050(12) -0.046(12) 0.029(10) 0.004(12) C2' 0.131(18) 0.071(13) 0.035(11) -0.022(10) 0.032(11) -0.041(13) C3' 0.16(2) 0.042(11) 0.111(18) -0.023(12) 0.075(16) -0.059(13) N1A 0.047(9) 0.060(10) 0.071(11) -0.011(8) 0.029(8) 0.003(8) C2A 0.026(9) 0.048(11) 0.082(13) -0.008(10) 0.015(9) -0.010(8) C3A 0.035(10) 0.088(14) 0.060(12) -0.007(11) 0.028(9) -0.001(9) C4A 0.036(10) 0.062(12) 0.059(12) -0.023(10) 0.009(9) -0.021(9) C5A 0.047(12) 0.055(12) 0.080(14) 0.002(10) 0.027(10) -0.013(9) C6A 0.032(10) 0.073(13) 0.057(12) 0.001(10) 0.024(9) -0.006(9) N1B 0.053(10) 0.040(9) 0.082(11) 0.002(8) 0.010(8) -0.005(7) C2B 0.086(19) 0.049(15) 0.35(5) 0.04(2) 0.00(2) -0.002(14) C3B 0.066(17) 0.065(16) 0.30(4) 0.05(2) -0.03(2) -0.015(13) C4B 0.13(2) 0.041(12) 0.062(13) 0.013(10) 0.050(13) -0.004(12) C5B 0.15(2) 0.040(13) 0.24(3) -0.029(18) 0.11(2) -0.035(16) C6B 0.057(15) 0.102(19) 0.16(2) -0.007(17) 0.038(15) 0.003(13) N1C 0.041(8) 0.043(8) 0.066(10) 0.002(7) 0.032(7) 0.000(7) C2C 0.060(13) 0.058(12) 0.071(13) -0.022(11) 0.020(11) 0.012(10) C3C 0.059(13) 0.069(13) 0.066(13) 0.012(11) 0.032(11) 0.013(10) C4C 0.039(11) 0.065(12) 0.073(14) 0.033(11) 0.032(10) 0.039(9) C5C 0.071(14) 0.058(12) 0.060(12) 0.009(11) 0.006(11) 0.020(10) C6C 0.049(11) 0.056(11) 0.048(11) 0.009(9) 0.015(9) 0.005(9) N1D 0.046(9) 0.045(9) 0.061(10) 0.006(7) 0.020(7) 0.016(7) C2D 0.056(12) 0.048(11) 0.065(12) -0.015(10) 0.018(10) 0.001(10) C3D 0.077(15) 0.046(12) 0.13(2) -0.010(13) -0.003(14) 0.032(11) C4D 0.084(17) 0.048(13) 0.17(3) 0.005(16) 0.021(17) 0.027(13) C5D 0.099(17) 0.078(16) 0.099(17) 0.018(14) -0.003(14) 0.051(14) C6D 0.066(14) 0.073(14) 0.081(15) 0.014(12) -0.009(12) 0.018(11) Cd1 0.0385(7) 0.0407(7) 0.0348(6) -0.0012(6) 0.0104(5) -0.0012(6) Cd2 0.0370(7) 0.0482(7) 0.0396(7) 0.0026(6) 0.0104(6) -0.0002(6) Cd3 0.0470(8) 0.0503(8) 0.0375(7) 0.0046(6) 0.0041(6) -0.0071(6) Cd4 0.0345(7) 0.0493(7) 0.0380(7) -0.0052(6) 0.0098(5) -0.0015(6) Cd5 0.0520(8) 0.0414(7) 0.0511(8) -0.0051(6) 0.0228(6) -0.0037(6) Cd6 0.0631(9) 0.0447(7) 0.0554(8) -0.0044(7) 0.0281(7) -0.0037(7) Cd7 0.0470(8) 0.0547(8) 0.0393(7) 0.0010(6) 0.0063(6) -0.0068(6) Cd8 0.0404(7) 0.0480(7) 0.0427(7) -0.0031(6) 0.0141(6) 0.0001(6) Cd9 0.0500(8) 0.0522(8) 0.0349(7) -0.0008(6) 0.0069(6) 0.0145(6) Cd10 0.0411(7) 0.0523(8) 0.0495(7) 0.0051(6) 0.0174(6) 0.0041(6) Cd11 0.0405(7) 0.0435(7) 0.0563(8) -0.0018(6) 0.0056(6) 0.0015(6) Cd12 0.0622(9) 0.0500(8) 0.0373(7) -0.0024(6) 0.0061(6) 0.0035(7) Cd13 0.0507(8) 0.0491(8) 0.0461(7) -0.0009(6) 0.0089(6) 0.0117(6) Cd14 0.0420(7) 0.0397(7) 0.0507(8) 0.0029(6) 0.0033(6) -0.0014(6) Cd15 0.0478(8) 0.0674(9) 0.0420(7) -0.0107(7) 0.0139(6) -0.0002(7) Cd16 0.0670(9) 0.0701(9) 0.0385(7) -0.0087(7) 0.0128(7) -0.0153(7) Cd17 0.0522(8) 0.0442(7) 0.0550(8) 0.0017(6) 0.0110(6) -0.0069(6) Cd18 0.0375(7) 0.0328(6) 0.0353(6) 0.0016(5) 0.0090(5) -0.0010(5) Cd19 0.0400(7) 0.0439(7) 0.0497(7) -0.0073(6) 0.0139(6) -0.0037(6) Cd20 0.0403(7) 0.0333(6) 0.0492(7) -0.0003(6) 0.0072(6) -0.0002(6) Cd21 0.0455(7) 0.0397(7) 0.0369(7) -0.0024(6) 0.0053(6) 0.0056(6) Cd22 0.0401(7) 0.0356(7) 0.0501(8) 0.0028(6) 0.0035(6) -0.0022(6) Cd23 0.0400(7) 0.0464(7) 0.0494(7) -0.0073(6) 0.0167(6) -0.0080(6) Cd24 0.0513(8) 0.0429(7) 0.0417(7) 0.0067(6) 0.0205(6) 0.0086(6) Cd25 0.0392(7) 0.0564(8) 0.0427(7) 0.0132(6) 0.0141(6) 0.0004(6) Cd26 0.0579(8) 0.0352(7) 0.0390(7) -0.0015(6) 0.0099(6) -0.0023(6) Cd27 0.0435(7) 0.0563(8) 0.0333(7) 0.0051(6) 0.0095(6) -0.0028(6) Cd28 0.0556(8) 0.0418(7) 0.0378(7) 0.0038(6) 0.0089(6) -0.0096(6) Cd29 0.0489(8) 0.0398(7) 0.0421(7) 0.0016(6) 0.0199(6) 0.0002(6) Cd30 0.0471(8) 0.0445(7) 0.0390(7) -0.0007(6) 0.0024(6) 0.0062(6) Cd31 0.0489(8) 0.0393(7) 0.0464(7) 0.0070(6) 0.0108(6) 0.0071(6) Cd32 0.0454(8) 0.0443(7) 0.0477(7) -0.0033(6) 0.0122(6) -0.0076(6) Cd33 0.0462(8) 0.0477(8) 0.0497(8) 0.0000(6) 0.0181(6) -0.0034(6) Cd34 0.0563(8) 0.0512(8) 0.0380(7) 0.0010(6) 0.0042(6) -0.0006(6) S1 0.057(3) 0.045(3) 0.054(3) -0.008(2) 0.025(2) -0.005(2) S2 0.034(2) 0.052(3) 0.039(2) -0.006(2) 0.0118(19) 0.003(2) S3 0.041(2) 0.041(2) 0.045(2) 0.000(2) 0.015(2) 0.001(2) S4 0.037(2) 0.042(2) 0.053(3) 0.002(2) 0.006(2) 0.000(2) S5 0.039(3) 0.054(3) 0.044(2) -0.006(2) 0.012(2) 0.008(2) S6 0.043(3) 0.050(3) 0.042(2) 0.002(2) 0.009(2) -0.005(2) S7 0.047(3) 0.059(3) 0.040(2) -0.009(2) 0.003(2) 0.001(2) S8 0.056(3) 0.043(3) 0.067(3) 0.003(2) 0.020(2) 0.000(2) S9 0.056(3) 0.052(3) 0.043(3) -0.001(2) 0.007(2) 0.013(2) S10 0.051(3) 0.046(3) 0.056(3) -0.002(2) 0.012(2) -0.009(2) S11 0.049(3) 0.049(3) 0.053(3) 0.000(2) 0.016(2) -0.007(2) S12 0.054(3) 0.054(3) 0.039(2) 0.005(2) 0.006(2) 0.010(2) S13 0.052(3) 0.051(3) 0.064(3) 0.003(2) 0.029(2) -0.001(2) S14 0.063(3) 0.044(3) 0.060(3) 0.002(2) 0.023(2) -0.008(2) S15 0.064(3) 0.047(3) 0.046(3) 0.001(2) 0.005(2) 0.001(2) S16 0.070(3) 0.066(3) 0.055(3) -0.008(3) 0.019(3) -0.005(3) S17 0.048(3) 0.046(3) 0.059(3) -0.002(2) 0.004(2) 0.011(2) S18 0.056(3) 0.062(3) 0.044(3) -0.004(2) 0.002(2) -0.012(2) S19 0.041(3) 0.072(3) 0.058(3) -0.001(3) -0.002(2) 0.010(2) S20 0.048(3) 0.036(2) 0.057(3) 0.005(2) 0.007(2) -0.003(2) S21 0.043(3) 0.074(3) 0.054(3) -0.006(3) 0.014(2) 0.006(2) S22 0.079(4) 0.069(3) 0.037(3) -0.006(2) 0.008(2) -0.005(3) S23 0.060(3) 0.079(3) 0.038(2) -0.014(2) 0.015(2) -0.014(3) S24 0.048(3) 0.060(3) 0.064(3) 0.015(3) 0.015(2) 0.008(2) S25 0.078(4) 0.072(3) 0.055(3) 0.015(3) 0.008(3) 0.024(3) S26 0.136(5) 0.095(4) 0.049(3) -0.024(3) 0.007(3) -0.037(4) S27 0.053(3) 0.048(3) 0.039(2) 0.007(2) 0.016(2) -0.002(2) S28 0.057(3) 0.037(2) 0.044(3) 0.000(2) 0.011(2) 0.001(2) S29 0.043(3) 0.045(2) 0.059(3) -0.002(2) 0.024(2) -0.004(2) S30 0.041(3) 0.054(3) 0.052(3) 0.013(2) 0.022(2) -0.003(2) S31 0.052(3) 0.051(3) 0.038(2) -0.005(2) 0.015(2) 0.000(2) S32 0.049(3) 0.041(2) 0.047(3) 0.001(2) 0.000(2) 0.000(2) S33 0.052(3) 0.045(3) 0.064(3) -0.003(2) 0.021(2) 0.000(2) S34 0.045(3) 0.040(2) 0.060(3) -0.001(2) 0.013(2) 0.002(2) S35 0.043(3) 0.034(2) 0.055(3) 0.008(2) 0.013(2) 0.0056(19) S36 0.051(3) 0.055(3) 0.054(3) 0.008(2) 0.030(2) 0.005(2) S37 0.047(3) 0.058(3) 0.042(2) 0.004(2) 0.007(2) 0.005(2) S38 0.056(3) 0.046(3) 0.040(2) -0.003(2) 0.004(2) -0.005(2) S39 0.050(3) 0.043(2) 0.048(3) -0.003(2) 0.009(2) -0.004(2) S40 0.043(3) 0.051(3) 0.048(3) -0.005(2) 0.012(2) -0.005(2) S41 0.056(3) 0.052(3) 0.042(2) 0.006(2) 0.014(2) -0.008(2) S42 0.055(3) 0.042(2) 0.045(3) 0.008(2) 0.017(2) 0.010(2) S43 0.045(3) 0.039(2) 0.049(3) 0.001(2) 0.005(2) -0.005(2) S44 0.058(3) 0.045(3) 0.046(3) -0.006(2) 0.010(2) -0.003(2) S45 0.065(3) 0.047(3) 0.041(2) -0.005(2) 0.008(2) 0.003(2) S46 0.049(3) 0.058(3) 0.041(2) 0.007(2) 0.005(2) -0.004(2) S47 0.063(3) 0.050(3) 0.049(3) -0.001(2) 0.003(2) -0.017(2) S48 0.059(3) 0.053(3) 0.040(2) -0.004(2) 0.001(2) 0.005(2) S49 0.045(3) 0.048(3) 0.049(3) 0.005(2) 0.003(2) 0.011(2) S50 0.043(3) 0.045(3) 0.059(3) -0.007(2) 0.009(2) -0.006(2) S51 0.069(3) 0.042(3) 0.078(3) -0.006(3) 0.012(3) -0.015(2) S52 0.104(4) 0.083(4) 0.049(3) 0.006(3) -0.019(3) 0.017(3) Se1 0.0329(9) 0.0374(9) 0.0324(8) -0.0025(7) 0.0098(7) -0.0007(7) Se2 0.0390(10) 0.0369(9) 0.0349(9) -0.0003(7) 0.0089(7) 0.0013(7) Se3 0.0389(10) 0.0457(10) 0.0327(9) -0.0016(8) 0.0081(7) -0.0019(8) Se4 0.0355(9) 0.0394(9) 0.0353(9) -0.0012(7) 0.0107(7) 0.0012(7) Se5 0.0364(9) 0.0337(8) 0.0366(9) 0.0022(7) 0.0123(7) -0.0011(7) Se6 0.0408(10) 0.0331(8) 0.0322(8) 0.0012(7) 0.0088(7) 0.0025(7) Se7 0.0345(9) 0.0336(9) 0.0355(9) 0.0014(7) 0.0091(7) -0.0019(7) Se8 0.0365(9) 0.0339(9) 0.0326(8) 0.0011(7) 0.0094(7) -0.0007(7) _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 C11 C12 1.3900 . ? C11 C16 1.3900 . ? C11 S25 1.818(10) . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C21 S9 1.804(10) . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C31 S24 1.835(12) . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C41 S17 1.793(10) . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C51 S8 1.796(10) . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C61 S5 1.792(8) . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C71 C72 1.3900 . ? C71 C76 1.3900 . ? C71 S12 1.783(10) . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C81 S10 1.806(10) . ? C82 C83 1.3900 . ? C83 C84 1.3900 . ? C84 C85 1.3900 . ? C85 C86 1.3900 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C91 S14 1.783(12) . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C95 C96 1.3900 . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C101 S20 1.780(9) . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C111 C112 1.3900 . ? C111 C116 1.3900 . ? C111 S21 1.780(12) . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C115 C116 1.3900 . ? C121 C122 1.3900 . ? C121 C126 1.3900 . ? C121 S16 1.759(13) . ? C122 C123 1.3900 . ? C123 C124 1.3900 . ? C124 C125 1.3900 . ? C125 C126 1.3900 . ? C131 C132 1.3900 . ? C131 C136 1.3900 . ? C131 S23 1.790(10) . ? C132 C133 1.3900 . ? C133 C134 1.3900 . ? C134 C135 1.3900 . ? C135 C136 1.3900 . ? C141 C142 1.3900 . ? C141 C146 1.3900 . ? C141 S26 1.775(13) . ? C142 C143 1.3900 . ? C143 C144 1.3900 . ? C144 C145 1.3900 . ? C145 C146 1.3900 . ? C151 C152 1.3900 . ? C151 C156 1.3900 . ? C151 S22 1.760(12) . ? C152 C153 1.3900 . ? C153 C154 1.3900 . ? C154 C155 1.3900 . ? C155 C156 1.3900 . ? C161 C162 1.3900 . ? C161 C166 1.3900 . ? C161 S7 1.779(10) . ? C162 C163 1.3900 . ? C163 C164 1.3900 . ? C164 C165 1.3900 . ? C165 C166 1.3900 . ? C171 C172 1.3900 . ? C171 C176 1.3900 . ? C171 S15 1.740(10) . ? C172 C173 1.3900 . ? C173 C174 1.3900 . ? C174 C175 1.3900 . ? C175 C176 1.3900 . ? C181 C182 1.3900 . ? C181 C186 1.3900 . ? C181 S4 1.790(10) . ? C182 C183 1.3900 . ? C183 C184 1.3900 . ? C184 C185 1.3900 . ? C185 C186 1.3900 . ? C191 C192 1.3900 . ? C191 C196 1.3900 . ? C191 S1 1.824(10) . ? C192 C193 1.3900 . ? C193 C194 1.3900 . ? C194 C195 1.3900 . ? C195 C196 1.3900 . ? C201 C202 1.3900 . ? C201 C206 1.3900 . ? C201 S19 1.776(13) . ? C202 C203 1.3900 . ? C203 C204 1.3900 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C211 C212 1.3900 . ? C211 C216 1.3900 . ? C211 S11 1.790(11) . ? C212 C213 1.3900 . ? C213 C214 1.3900 . ? C214 C215 1.3900 . ? C215 C216 1.3900 . ? C221 C222 1.3900 . ? C221 C226 1.3900 . ? C221 S18 1.768(10) . ? C222 C223 1.3900 . ? C223 C224 1.3900 . ? C224 C225 1.3900 . ? C225 C226 1.3900 . ? C231 C232 1.3900 . ? C231 C236 1.3900 . ? C231 S2 1.821(10) . ? C232 C233 1.3900 . ? C233 C234 1.3900 . ? C234 C235 1.3900 . ? C235 C236 1.3900 . ? C241 C242 1.3900 . ? C241 C246 1.3900 . ? C241 S6 1.792(8) . ? C242 C243 1.3900 . ? C243 C244 1.3900 . ? C244 C245 1.3900 . ? C245 C246 1.3900 . ? C251 C252 1.3900 . ? C251 C256 1.3900 . ? C251 S13 1.779(10) . ? C252 C253 1.3900 . ? C253 C254 1.3900 . ? C254 C255 1.3900 . ? C255 C256 1.3900 . ? C261 C262 1.3900 . ? C261 C266 1.3900 . ? C261 S3 1.774(10) . ? C262 C263 1.3900 . ? C263 C264 1.3900 . ? C264 C265 1.3900 . ? C265 C266 1.3900 . ? C271 C272 1.3900 . ? C271 C276 1.3900 . ? C271 S29 1.787(10) . ? C272 C273 1.3900 . ? C273 C274 1.3900 . ? C274 C275 1.3900 . ? C275 C276 1.3900 . ? C281 C282 1.3900 . ? C281 C286 1.3900 . ? C281 S44 1.801(9) . ? C282 C283 1.3900 . ? C283 C284 1.3900 . ? C284 C285 1.3900 . ? C285 C286 1.3900 . ? C291 C292 1.3900 . ? C291 C296 1.3900 . ? C291 S45 1.812(10) . ? C292 C293 1.3900 . ? C293 C294 1.3900 . ? C294 C295 1.3900 . ? C295 C296 1.3900 . ? C301 C302 1.3900 . ? C301 C306 1.3900 . ? C301 S52 1.755(13) . ? C302 C303 1.3900 . ? C303 C304 1.3900 . ? C304 C305 1.3900 . ? C305 C306 1.3900 . ? C311 C312 1.3900 . ? C311 C316 1.3900 . ? C311 S46 1.768(10) . ? C312 C313 1.3900 . ? C313 C314 1.3900 . ? C314 C315 1.3900 . ? C315 C316 1.3900 . ? C321 C322 1.3900 . ? C321 C326 1.3900 . ? C321 S27 1.804(10) . ? C322 C323 1.3900 . ? C323 C324 1.3900 . ? C324 C325 1.3900 . ? C325 C326 1.3900 . ? C331 C332 1.3900 . ? C331 C336 1.3900 . ? C331 S40 1.791(10) . ? C332 C333 1.3900 . ? C333 C334 1.3900 . ? C334 C335 1.3900 . ? C335 C336 1.3900 . ? C341 C342 1.3900 . ? C341 C346 1.3900 . ? C341 S42 1.794(9) . ? C342 C343 1.3900 . ? C343 C344 1.3900 . ? C344 C345 1.3900 . ? C345 C346 1.3900 . ? C351 C352 1.3900 . ? C351 C356 1.3900 . ? C351 S33 1.765(11) . ? C352 C353 1.3900 . ? C353 C354 1.3900 . ? C354 C355 1.3900 . ? C355 C356 1.3900 . ? C361 C362 1.3900 . ? C361 C366 1.3900 . ? C361 S50 1.779(10) . ? C362 C363 1.3900 . ? C363 C364 1.3900 . ? C364 C365 1.3900 . ? C365 C366 1.3900 . ? C371 C372 1.3900 . ? C371 C376 1.3900 . ? C371 S51 1.775(10) . ? C372 C373 1.3900 . ? C373 C374 1.3900 . ? C374 C375 1.3900 . ? C375 C376 1.3900 . ? C381 C382 1.3900 . ? C381 C386 1.3900 . ? C381 S47 1.721(12) . ? C382 C383 1.3900 . ? C383 C384 1.3900 . ? C384 C385 1.3900 . ? C385 C386 1.3900 . ? C391 C392 1.3900 . ? C391 C396 1.3900 . ? C391 S49 1.795(9) . ? C392 C393 1.3900 . ? C393 C394 1.3900 . ? C394 C395 1.3900 . ? C395 C396 1.3900 . ? C401 C402 1.3900 . ? C401 C406 1.3900 . ? C401 S38 1.776(9) . ? C402 C403 1.3900 . ? C403 C404 1.3900 . ? C404 C405 1.3900 . ? C405 C406 1.3900 . ? C411 C412 1.3900 . ? C411 C416 1.3900 . ? C411 S30 1.813(9) . ? C412 C413 1.3900 . ? C413 C414 1.3900 . ? C414 C415 1.3900 . ? C415 C416 1.3900 . ? C421 C422 1.3900 . ? C421 C426 1.3900 . ? C421 S36 1.765(14) . ? C422 C423 1.3900 . ? C423 C424 1.3900 . ? C424 C425 1.3900 . ? C425 C426 1.3900 . ? C431 C432 1.3900 . ? C431 C436 1.3900 . ? C431 S31 1.813(10) . ? C432 C433 1.3900 . ? C433 C434 1.3900 . ? C434 C435 1.3900 . ? C435 C436 1.3900 . ? C441 C442 1.3900 . ? C441 C446 1.3900 . ? C441 S48 1.785(9) . ? C442 C443 1.3900 . ? C443 C444 1.3900 . ? C444 C445 1.3900 . ? C445 C446 1.3900 . ? C451 C452 1.3900 . ? C451 C456 1.3900 . ? C451 S39 1.798(9) . ? C452 C453 1.3900 . ? C453 C454 1.3900 . ? C454 C455 1.3900 . ? C455 C456 1.3900 . ? C461 C462 1.3900 . ? C461 C466 1.3900 . ? C461 S41 1.784(9) . ? C462 C463 1.3900 . ? C463 C464 1.3900 . ? C464 C465 1.3900 . ? C465 C466 1.3900 . ? C471 C472 1.3900 . ? C471 C476 1.3900 . ? C471 S37 1.780(9) . ? C472 C473 1.3900 . ? C473 C474 1.3900 . ? C474 C475 1.3900 . ? C475 C476 1.3900 . ? C481 C482 1.3900 . ? C481 C486 1.3900 . ? C481 S32 1.779(9) . ? C482 C483 1.3900 . ? C483 C484 1.3900 . ? C484 C485 1.3900 . ? C485 C486 1.3900 . ? C491 C492 1.3900 . ? C491 C496 1.3900 . ? C491 S43 1.772(9) . ? C492 C493 1.3900 . ? C493 C494 1.3900 . ? C494 C495 1.3900 . ? C495 C496 1.3900 . ? C501 C502 1.3900 . ? C501 C506 1.3900 . ? C501 S35 1.768(9) . ? C502 C503 1.3900 . ? C503 C504 1.3900 . ? C504 C505 1.3900 . ? C505 C506 1.3900 . ? C511 C512 1.3900 . ? C511 C516 1.3900 . ? C511 S34 1.759(10) . ? C512 C513 1.3900 . ? C513 C514 1.3900 . ? C514 C515 1.3900 . ? C515 C516 1.3900 . ? C521 C522 1.3900 . ? C521 C526 1.3900 . ? C521 S28 1.793(9) . ? C522 C523 1.3900 . ? C523 C524 1.3900 . ? C524 C525 1.3900 . ? C525 C526 1.3900 . ? C1" C4C 1.554(16) . ? C1" C2" 1.66(3) . ? C2" C3" 1.15(4) . ? C3" C4D 1.66(3) . ? C1' C2' 1.50(2) . ? C1' C4A 1.544(16) . ? C2' C3' 1.59(2) . ? C3' C4B 1.515(18) . ? N1A C2A 1.3900 . ? N1A C6A 1.3900 . ? N1A Cd8 2.323(7) . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? N1B C2B 1.3900 . ? N1B C6B 1.3900 . ? N1B Cd17 2.303(8) 3_667 ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? N1C C2C 1.3900 . ? N1C C6C 1.3900 . ? N1C Cd33 2.323(7) . ? C2C C3C 1.3900 . ? C3C C4C 1.3900 . ? C4C C5C 1.3900 . ? C5C C6C 1.3900 . ? N1D C2D 1.3900 . ? N1D C6D 1.3900 . ? N1D Cd31 2.276(7) 3_566 ? C2D C3D 1.3900 . ? C3D C4D 1.3900 . ? C4D C5D 1.3900 . ? C5D C6D 1.3900 . ? Cd1 Se4 2.5936(19) . ? Cd1 Se3 2.5958(19) . ? Cd1 Se2 2.6071(19) . ? Cd1 Se1 2.6153(18) . ? Cd2 S7 2.514(4) . ? Cd2 S4 2.550(4) . ? Cd2 S3 2.554(4) . ? Cd2 Se1 2.6639(19) . ? Cd3 S12 2.503(4) . ? Cd3 S6 2.561(4) . ? Cd3 S10 2.562(4) . ? Cd3 Se2 2.6524(19) . ? Cd4 S6 2.506(4) . ? Cd4 S2 2.550(4) . ? Cd4 S5 2.558(4) . ? Cd4 Se1 2.6486(18) . ? Cd5 S8 2.502(5) . ? Cd5 S11 2.561(4) . ? Cd5 S1 2.580(4) . ? Cd5 Se1 2.6759(19) . ? Cd6 S16 2.495(5) . ? Cd6 S14 2.545(4) . ? Cd6 S13 2.555(5) . ? Cd6 Se2 2.6295(19) . ? Cd7 S18 2.514(4) . ? Cd7 S11 2.528(4) . ? Cd7 S19 2.544(4) . ? Cd7 Se3 2.642(2) . ? Cd8 S1 2.505(4) . ? Cd8 S3 2.517(4) . ? Cd8 S2 2.548(4) . ? Cd9 S9 2.521(4) . ? Cd9 S5 2.552(4) . ? Cd9 S12 2.577(5) . ? Cd9 Se4 2.6335(19) . ? Cd10 S24 2.526(4) . ? Cd10 S13 2.543(5) . ? Cd10 S21 2.560(5) . ? Cd10 Se4 2.6302(19) . ? Cd11 S19 2.517(5) . ? Cd11 S17 2.533(4) . ? Cd11 S8 2.597(5) . ? Cd11 Se4 2.657(2) . ? Cd12 S15 2.524(5) . ? Cd12 S22 2.526(4) . ? Cd12 S7 2.585(4) . ? Cd12 Se3 2.635(2) . ? Cd13 S25 2.462(5) . ? Cd13 S9 2.569(4) . ? Cd13 S17 2.586(4) . ? Cd13 S24 2.589(5) . ? Cd14 S4 2.527(4) . ? Cd14 S15 2.551(4) . ? Cd14 S20 2.552(4) . ? Cd14 Se2 2.6318(19) . ? Cd15 S23 2.508(4) . ? Cd15 S21 2.534(5) . ? Cd15 S16 2.592(5) . ? Cd15 Se3 2.633(2) . ? Cd16 S26 2.450(5) . ? Cd16 S18 2.571(5) . ? Cd16 S22 2.591(5) . ? Cd16 S23 2.610(5) . ? Cd17 N1B 2.303(8) 3_667 ? Cd17 S20 2.512(4) . ? Cd17 S14 2.518(5) . ? Cd17 S10 2.518(4) . ? Cd18 Se6 2.5881(18) . ? Cd18 Se7 2.5921(18) . ? Cd18 Se8 2.5960(18) . ? Cd18 Se5 2.6055(19) . ? Cd19 S44 2.513(4) . ? Cd19 S34 2.543(4) . ? Cd19 S29 2.562(4) . ? Cd19 Se5 2.6735(19) . ? Cd20 S28 2.512(4) . ? Cd20 S34 2.525(4) . ? Cd20 S35 2.537(4) . ? Cd20 Se8 2.6218(19) . ? Cd21 S48 2.510(4) . ? Cd21 S32 2.537(4) . ? Cd21 S31 2.555(4) . ? Cd21 Se6 2.6483(19) . ? Cd22 S43 2.514(4) . ? Cd22 S32 2.544(4) . ? Cd22 S39 2.587(4) . ? Cd22 Se7 2.6399(19) . ? Cd23 S40 2.535(4) . ? Cd23 S50 2.538(4) . ? Cd23 S33 2.553(4) . ? Cd23 Se7 2.6387(19) . ? Cd24 S27 2.521(4) . ? Cd24 S33 2.539(4) . ? Cd24 S42 2.565(4) . ? Cd24 Se8 2.6266(19) . ? Cd25 S37 2.514(4) . ? Cd25 S30 2.546(4) . ? Cd25 S41 2.585(4) . ? Cd25 Se5 2.6517(19) . ? Cd26 S45 2.532(4) . ? Cd26 S28 2.563(4) . ? Cd26 S44 2.578(5) . ? Cd26 Se6 2.6358(19) . ? Cd27 S46 2.511(4) . ? Cd27 S40 2.545(4) . ? Cd27 S27 2.581(4) . ? Cd27 Se6 2.6379(19) . ? Cd28 S47 2.522(4) . ? Cd28 S41 2.523(4) . ? Cd28 S38 2.556(4) . ? Cd28 Se7 2.6370(19) . ? Cd29 S39 2.502(4) . ? Cd29 S31 2.556(4) . ? Cd29 S36 2.569(4) . ? Cd29 Se5 2.6385(19) . ? Cd30 S38 2.519(4) . ? Cd30 S49 2.544(4) . ? Cd30 S37 2.548(4) . ? Cd30 Se8 2.6419(18) . ? Cd31 N1D 2.276(7) 3_566 ? Cd31 S49 2.515(4) . ? Cd31 S35 2.531(4) . ? Cd31 S42 2.534(4) . ? Cd32 S51 2.446(4) . ? Cd32 S50 2.562(4) . ? Cd32 S47 2.593(5) . ? Cd32 S43 2.601(4) . ? Cd33 S36 2.515(4) . ? Cd33 S29 2.535(4) . ? Cd33 S30 2.538(4) . ? Cd34 S52 2.441(5) . ? Cd34 S45 2.561(4) . ? Cd34 S48 2.580(5) . ? Cd34 S46 2.596(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 C11 C16 120.0 . . ? C12 C11 S25 118.7(8) . . ? C16 C11 S25 121.3(8) . . ? C11 C12 C13 120.0 . . ? C12 C13 C14 120.0 . . ? C15 C14 C13 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C11 120.0 . . ? C22 C21 C26 120.0 . . ? C22 C21 S9 120.2(9) . . ? C26 C21 S9 119.7(9) . . ? C23 C22 C21 120.0 . . ? C24 C23 C22 120.0 . . ? C23 C24 C25 120.0 . . ? C26 C25 C24 120.0 . . ? C25 C26 C21 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 S24 118.4(12) . . ? C36 C31 S24 121.4(12) . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C33 C34 C35 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C31 120.0 . . ? C42 C41 C46 120.0 . . ? C42 C41 S17 116.9(9) . . ? C46 C41 S17 123.0(8) . . ? C41 C42 C43 120.0 . . ? C44 C43 C42 120.0 . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C45 C46 C41 120.0 . . ? C52 C51 C56 120.0 . . ? C52 C51 S8 119.2(9) . . ? C56 C51 S8 120.7(9) . . ? C53 C52 C51 120.0 . . ? C52 C53 C54 120.0 . . ? C53 C54 C55 120.0 . . ? C56 C55 C54 120.0 . . ? C55 C56 C51 120.0 . . ? C62 C61 C66 120.0 . . ? C62 C61 S5 119.6(7) . . ? C66 C61 S5 120.3(7) . . ? 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 . . ? C72 C71 C76 120.0 . . ? C72 C71 S12 117.0(10) . . ? C76 C71 S12 123.0(10) . . ? C73 C72 C71 120.0 . . ? C74 C73 C72 120.0 . . ? C75 C74 C73 120.0 . . ? C74 C75 C76 120.0 . . ? C75 C76 C71 120.0 . . ? C82 C81 C86 120.0 . . ? C82 C81 S10 119.6(9) . . ? C86 C81 S10 120.4(9) . . ? C83 C82 C81 120.0 . . ? C82 C83 C84 120.0 . . ? C83 C84 C85 120.0 . . ? C86 C85 C84 120.0 . . ? C85 C86 C81 120.0 . . ? C92 C91 C96 120.0 . . ? C92 C91 S14 119.2(13) . . ? C96 C91 S14 120.7(13) . . ? C93 C92 C91 120.0 . . ? C92 C93 C94 120.0 . . ? C93 C94 C95 120.0 . . ? C94 C95 C96 120.0 . . ? C95 C96 C91 120.0 . . ? C102 C101 C106 120.0 . . ? C102 C101 S20 118.4(8) . . ? C106 C101 S20 121.6(8) . . ? C103 C102 C101 120.0 . . ? C102 C103 C104 120.0 . . ? C105 C104 C103 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C106 C101 120.0 . . ? C112 C111 C116 120.0 . . ? C112 C111 S21 118.1(16) . . ? C116 C111 S21 121.8(16) . . ? C113 C112 C111 120.0 . . ? C112 C113 C114 120.0 . . ? C115 C114 C113 120.0 . . ? C114 C115 C116 120.0 . . ? C115 C116 C111 120.0 . . ? C122 C121 C126 120.0 . . ? C122 C121 S16 122.1(13) . . ? C126 C121 S16 117.8(13) . . ? C123 C122 C121 120.0 . . ? C122 C123 C124 120.0 . . ? C125 C124 C123 120.0 . . ? C126 C125 C124 120.0 . . ? C125 C126 C121 120.0 . . ? C132 C131 C136 120.0 . . ? C132 C131 S23 120.8(9) . . ? C136 C131 S23 119.2(9) . . ? C133 C132 C131 120.0 . . ? C132 C133 C134 120.0 . . ? C135 C134 C133 120.0 . . ? C136 C135 C134 120.0 . . ? C135 C136 C131 120.0 . . ? C142 C141 C146 120.0 . . ? C142 C141 S26 120.2(13) . . ? C146 C141 S26 119.8(13) . . ? C141 C142 C143 120.0 . . ? C144 C143 C142 120.0 . . ? C145 C144 C143 120.0 . . ? C144 C145 C146 120.0 . . ? C145 C146 C141 120.0 . . ? C152 C151 C156 120.0 . . ? C152 C151 S22 121.4(13) . . ? C156 C151 S22 118.4(13) . . ? C151 C152 C153 120.0 . . ? C154 C153 C152 120.0 . . ? C153 C154 C155 120.0 . . ? C156 C155 C154 120.0 . . ? C155 C156 C151 120.0 . . ? C162 C161 C166 120.0 . . ? C162 C161 S7 117.8(9) . . ? C166 C161 S7 122.2(9) . . ? C161 C162 C163 120.0 . . ? C164 C163 C162 120.0 . . ? C165 C164 C163 120.0 . . ? C164 C165 C166 120.0 . . ? C165 C166 C161 120.0 . . ? C172 C171 C176 120.0 . . ? C172 C171 S15 117.7(10) . . ? C176 C171 S15 122.3(10) . . ? C173 C172 C171 120.0 . . ? C172 C173 C174 120.0 . . ? C173 C174 C175 120.0 . . ? C176 C175 C174 120.0 . . ? C175 C176 C171 120.0 . . ? C182 C181 C186 120.0 . . ? C182 C181 S4 118.9(9) . . ? C186 C181 S4 121.1(9) . . ? C183 C182 C181 120.0 . . ? C182 C183 C184 120.0 . . ? C185 C184 C183 120.0 . . ? C186 C185 C184 120.0 . . ? C185 C186 C181 120.0 . . ? C192 C191 C196 120.0 . . ? C192 C191 S1 119.3(10) . . ? C196 C191 S1 120.7(10) . . ? C193 C192 C191 120.0 . . ? C192 C193 C194 120.0 . . ? C193 C194 C195 120.0 . . ? C196 C195 C194 120.0 . . ? C195 C196 C191 120.0 . . ? C202 C201 C206 120.0 . . ? C202 C201 S19 118.1(13) . . ? C206 C201 S19 121.9(13) . . ? C201 C202 C203 120.0 . . ? C202 C203 C204 120.0 . . ? C203 C204 C205 120.0 . . ? C204 C205 C206 120.0 . . ? C205 C206 C201 120.0 . . ? C212 C211 C216 120.0 . . ? C212 C211 S11 123.0(9) . . ? C216 C211 S11 116.8(9) . . ? C211 C212 C213 120.0 . . ? C214 C213 C212 120.0 . . ? C213 C214 C215 120.0 . . ? C216 C215 C214 120.0 . . ? C215 C216 C211 120.0 . . ? C222 C221 C226 120.0 . . ? C222 C221 S18 117.0(9) . . ? C226 C221 S18 123.0(9) . . ? C223 C222 C221 120.0 . . ? C222 C223 C224 120.0 . . ? C225 C224 C223 120.0 . . ? C224 C225 C226 120.0 . . ? C225 C226 C221 120.0 . . ? C232 C231 C236 120.0 . . ? C232 C231 S2 121.1(9) . . ? C236 C231 S2 118.9(9) . . ? C233 C232 C231 120.0 . . ? C232 C233 C234 120.0 . . ? C235 C234 C233 120.0 . . ? C234 C235 C236 120.0 . . ? C235 C236 C231 120.0 . . ? C242 C241 C246 120.0 . . ? C242 C241 S6 121.3(7) . . ? C246 C241 S6 118.7(7) . . ? C243 C242 C241 120.0 . . ? C242 C243 C244 120.0 . . ? C245 C244 C243 120.0 . . ? C244 C245 C246 120.0 . . ? C245 C246 C241 120.0 . . ? C252 C251 C256 120.0 . . ? C252 C251 S13 122.2(9) . . ? C256 C251 S13 117.7(9) . . ? C251 C252 C253 120.0 . . ? C254 C253 C252 120.0 . . ? C253 C254 C255 120.0 . . ? C254 C255 C256 120.0 . . ? C255 C256 C251 120.0 . . ? C262 C261 C266 120.0 . . ? C262 C261 S3 121.0(9) . . ? C266 C261 S3 118.9(9) . . ? C263 C262 C261 120.0 . . ? C264 C263 C262 120.0 . . ? C263 C264 C265 120.0 . . ? C266 C265 C264 120.0 . . ? C265 C266 C261 120.0 . . ? C272 C271 C276 120.0 . . ? C272 C271 S29 117.4(9) . . ? C276 C271 S29 122.2(9) . . ? C271 C272 C273 120.0 . . ? C274 C273 C272 120.0 . . ? C273 C274 C275 120.0 . . ? C274 C275 C276 120.0 . . ? C275 C276 C271 120.0 . . ? C282 C281 C286 120.0 . . ? C282 C281 S44 120.0(8) . . ? C286 C281 S44 120.0(8) . . ? C281 C282 C283 120.0 . . ? C284 C283 C282 120.0 . . ? C285 C284 C283 120.0 . . ? C284 C285 C286 120.0 . . ? C285 C286 C281 120.0 . . ? C292 C291 C296 120.0 . . ? C292 C291 S45 122.2(9) . . ? C296 C291 S45 117.8(9) . . ? C291 C292 C293 120.0 . . ? C294 C293 C292 120.0 . . ? C293 C294 C295 120.0 . . ? C296 C295 C294 120.0 . . ? C295 C296 C291 120.0 . . ? C302 C301 C306 120.0 . . ? C302 C301 S52 121.6(13) . . ? C306 C301 S52 118.3(13) . . ? C303 C302 C301 120.0 . . ? C302 C303 C304 120.0 . . ? C303 C304 C305 120.0 . . ? C306 C305 C304 120.0 . . ? C305 C306 C301 120.0 . . ? C312 C311 C316 120.0 . . ? C312 C311 S46 122.8(9) . . ? C316 C311 S46 117.2(9) . . ? C313 C312 C311 120.0 . . ? C314 C313 C312 120.0 . . ? C313 C314 C315 120.0 . . ? C316 C315 C314 120.0 . . ? C315 C316 C311 120.0 . . ? C322 C321 C326 120.0 . . ? C322 C321 S27 116.7(9) . . ? C326 C321 S27 123.0(8) . . ? C323 C322 C321 120.0 . . ? C322 C323 C324 120.0 . . ? C323 C324 C325 120.0 . . ? C326 C325 C324 120.0 . . ? C325 C326 C321 120.0 . . ? C332 C331 C336 120.0 . . ? C332 C331 S40 123.0(9) . . ? C336 C331 S40 117.0(9) . . ? C333 C332 C331 120.0 . . ? C332 C333 C334 120.0 . . ? C333 C334 C335 120.0 . . ? C336 C335 C334 120.0 . . ? C335 C336 C331 120.0 . . ? C342 C341 C346 120.0 . . ? C342 C341 S42 119.8(8) . . ? C346 C341 S42 120.2(8) . . ? C341 C342 C343 120.0 . . ? C344 C343 C342 120.0 . . ? C343 C344 C345 120.0 . . ? C346 C345 C344 120.0 . . ? C345 C346 C341 120.0 . . ? C352 C351 C356 120.0 . . ? C352 C351 S33 122.7(9) . . ? C356 C351 S33 117.3(9) . . ? C351 C352 C353 120.0 . . ? C354 C353 C352 120.0 . . ? C353 C354 C355 120.0 . . ? C356 C355 C354 120.0 . . ? C355 C356 C351 120.0 . . ? C362 C361 C366 120.0 . . ? C362 C361 S50 118.9(9) . . ? C366 C361 S50 121.0(9) . . ? C363 C362 C361 120.0 . . ? C364 C363 C362 120.0 . . ? C363 C364 C365 120.0 . . ? C364 C365 C366 120.0 . . ? C365 C366 C361 120.0 . . ? C372 C371 C376 120.0 . . ? C372 C371 S51 122.3(9) . . ? C376 C371 S51 117.7(9) . . ? C371 C372 C373 120.0 . . ? C374 C373 C372 120.0 . . ? C375 C374 C373 120.0 . . ? C374 C375 C376 120.0 . . ? C375 C376 C371 120.0 . . ? C382 C381 C386 120.0 . . ? C382 C381 S47 120.9(11) . . ? C386 C381 S47 119.0(11) . . ? C383 C382 C381 120.0 . . ? C382 C383 C384 120.0 . . ? C383 C384 C385 120.0 . . ? C384 C385 C386 120.0 . . ? C385 C386 C381 120.0 . . ? C392 C391 C396 120.0 . . ? C392 C391 S49 121.6(8) . . ? C396 C391 S49 118.4(8) . . ? C391 C392 C393 120.0 . . ? C394 C393 C392 120.0 . . ? C393 C394 C395 120.0 . . ? C394 C395 C396 120.0 . . ? C395 C396 C391 120.0 . . ? C402 C401 C406 120.0 . . ? C402 C401 S38 122.0(8) . . ? C406 C401 S38 118.0(8) . . ? C401 C402 C403 120.0 . . ? C402 C403 C404 120.0 . . ? C405 C404 C403 120.0 . . ? C406 C405 C404 120.0 . . ? C405 C406 C401 120.0 . . ? C412 C411 C416 120.0 . . ? C412 C411 S30 123.5(8) . . ? C416 C411 S30 116.5(8) . . ? C411 C412 C413 120.0 . . ? C414 C413 C412 120.0 . . ? C413 C414 C415 120.0 . . ? C416 C415 C414 120.0 . . ? C415 C416 C411 120.0 . . ? C422 C421 C426 120.0 . . ? C422 C421 S36 119.2(15) . . ? C426 C421 S36 120.7(15) . . ? C421 C422 C423 120.0 . . ? C422 C423 C424 120.0 . . ? C425 C424 C423 120.0 . . ? C426 C425 C424 120.0 . . ? C425 C426 C421 120.0 . . ? C432 C431 C436 120.0 . . ? C432 C431 S31 122.1(8) . . ? C436 C431 S31 117.9(8) . . ? C433 C432 C431 120.0 . . ? C432 C433 C434 120.0 . . ? C435 C434 C433 120.0 . . ? C434 C435 C436 120.0 . . ? C435 C436 C431 120.0 . . ? C442 C441 C446 120.0 . . ? C442 C441 S48 122.0(8) . . ? C446 C441 S48 118.0(8) . . ? C443 C442 C441 120.0 . . ? C442 C443 C444 120.0 . . ? C445 C444 C443 120.0 . . ? C444 C445 C446 120.0 . . ? C445 C446 C441 120.0 . . ? C452 C451 C456 120.0 . . ? C452 C451 S39 118.9(8) . . ? C456 C451 S39 120.9(8) . . ? C451 C452 C453 120.0 . . ? C452 C453 C454 120.0 . . ? C455 C454 C453 120.0 . . ? C454 C455 C456 120.0 . . ? C455 C456 C451 120.0 . . ? C462 C461 C466 120.0 . . ? C462 C461 S41 117.6(8) . . ? C466 C461 S41 122.4(8) . . ? C463 C462 C461 120.0 . . ? C464 C463 C462 120.0 . . ? C465 C464 C463 120.0 . . ? C464 C465 C466 120.0 . . ? C465 C466 C461 120.0 . . ? C472 C471 C476 120.0 . . ? C472 C471 S37 121.7(8) . . ? C476 C471 S37 118.2(8) . . ? C471 C472 C473 120.0 . . ? C474 C473 C472 120.0 . .? C473 C474 C475 120.0 . . ? C474 C475 C476 120.0 . . ? C475 C476 C471 120.0 . . ? C482 C481 C486 120.0 . . ? C482 C481 S32 122.3(7) . . ? C486 C481 S32 117.7(7) . . ? C481 C482 C483 120.0 . . ? C482 C483 C484 120.0 . . ? C485 C484 C483 120.0 . . ? C484 C485 C486 120.0 . . ? C485 C486 C481 120.0 . . ? C492 C491 C496 120.0 . . ? C492 C491 S43 122.6(8) . . ? C496 C491 S43 117.4(8) . . ? C493 C492 C491 120.0 . . ? C492 C493 C494 120.0 . . ? C493 C494 C495 120.0 . . ? C494 C495 C496 120.0 . . ? C495 C496 C491 120.0 . . ? C502 C501 C506 120.0 . . ? C502 C501 S35 117.7(8) . . ? C506 C501 S35 122.0(8) . . ? C501 C502 C503 120.0 . . ? C504 C503 C502 120.0 . . ? C503 C504 C505 120.0 . . ? C506 C505 C504 120.0 . . ? C505 C506 C501 120.0 . . ? C512 C511 C516 120.0 . . ? C512 C511 S34 116.5(9) . . ? C516 C511 S34 123.5(9) . . ? C513 C512 C511 120.0 . . ? C514 C513 C512 120.0 . . ? C513 C514 C515 120.0 . . ? C516 C515 C514 120.0 . . ? C515 C516 C511 120.0 . . ? C522 C521 C526 120.0 . . ? C522 C521 S28 121.8(9) . . ? C526 C521 S28 118.0(9) . . ? C521 C522 C523 120.0 . . ? C524 C523 C522 120.0 . . ? C523 C524 C525 120.0 . . ? C524 C525 C526 120.0 . . ? C525 C526 C521 120.0 . . ? C4C C1" C2" 103.9(14) . . ? C3" C2" C1" 108(3) . . ? C2" C3" C4D 113(3) . . ? C2' C1' C4A 113.6(15) . . ? C1' C2' C3' 110.0(17) . . ? C4B C3' C2' 109.3(14) . . ? C2A N1A C6A 120.0 . . ? C2A N1A Cd8 117.8(6) . . ? C6A N1A Cd8 118.9(6) . . ? N1A C2A C3A 120.0 . . ? C4A C3A C2A 120.0 . . ? C3A C4A C5A 120.0 . . ? C3A C4A C1' 117.9(11) . . ? C5A C4A C1' 122.0(11) . . ? C6A C5A C4A 120.0 . . ? C5A C6A N1A 120.0 . . ? C2B N1B C6B 120.0 . . ? C2B N1B Cd17 116.8(7) . 3_667 ? C6B N1B Cd17 123.2(7) . 3_667 ? N1B C2B C3B 120.0 . . ? C4B C3B C2B 120.0 . . ? C3B C4B C5B 120.0 . . ? C3B C4B C3' 117.6(14) . . ? C5B C4B C3' 122.4(15) . . ? C6B C5B C4B 120.0 . . ? C5B C6B N1B 120.0 . . ? C2C N1C C6C 120.0 . . ? C2C N1C Cd33 118.4(6) . . ? C6C N1C Cd33 119.7(6) . . ? C3C C2C N1C 120.0 . . ? C2C C3C C4C 120.0 . . ? C5C C4C C3C 120.0 . . ? C5C C4C C1" 119.1(12) . . ? C3C C4C C1" 120.9(12) . . ? C4C C5C C6C 120.0 . . ? C5C C6C N1C 120.0 . . ? C2D N1D C6D 120.0 . . ? C2D N1D Cd31 121.5(6) . 3_566 ? C6D N1D Cd31 117.9(6) . 3_566 ? N1D C2D C3D 120.0 . . ? C4D C3D C2D 120.0 . . ? C5D C4D C3D 120.0 . . ? C5D C4D C3" 113.2(15) . . ? C3D C4D C3" 126.7(15) . . ? C6D C5D C4D 120.0 . . ? C5D C6D N1D 120.0 . . ? Se4 Cd1 Se3 109.79(6) . . ? Se4 Cd1 Se2 109.52(6) . . ? Se3 Cd1 Se2 110.87(6) . . ? Se4 Cd1 Se1 108.72(6) . . ? Se3 Cd1 Se1 108.74(6) . . ? Se2 Cd1 Se1 109.16(6) . . ? S7 Cd2 S4 117.40(15) . . ? S7 Cd2 S3 115.46(14) . . ? S4 Cd2 S3 104.40(14) . . ? S7 Cd2 Se1 114.07(11) . . ? S4 Cd2 Se1 101.89(10) . . ? S3 Cd2 Se1 101.54(10) . . ? S12 Cd3 S6 118.37(14) . . ? S12 Cd3 S10 119.24(15) . . ? S6 Cd3 S10 100.75(14) . . ? S12 Cd3 Se2 110.63(11) . . ? S6 Cd3 Se2 100.81(10) . . ? S10 Cd3 Se2 104.70(11) . . ? S6 Cd4 S2 113.14(14) . . ? S6 Cd4 S5 119.06(14) . . ? S2 Cd4 S5 103.94(13) . . ? S6 Cd4 Se1 115.21(10) . . ? S2 Cd4 Se1 104.70(10) . . ? S5 Cd4 Se1 98.81(10) . . ? S8 Cd5 S11 120.95(15) . . ? S8 Cd5 S1 119.89(15) . . ? S11 Cd5 S1 98.59(14) . . ? S8 Cd5 Se1 114.33(11) . . ? S11 Cd5 Se1 98.12(11) . . ? S1 Cd5 Se1 100.99(11) . . ? S16 Cd6 S14 117.19(16) . . ? S16 Cd6 S13 121.62(16) . . ? S14 Cd6 S13 100.06(15) . . ? S16 Cd6 Se2 109.53(12) . . ? S14 Cd6 Se2 106.64(11) . . ? S13 Cd6 Se2 99.62(11) . . ? S18 Cd7 S11 116.69(15) . . ? S18 Cd7 S19 103.03(15) . . ? S11 Cd7 S19 114.15(15) . . ? S18 Cd7 Se3 110.09(11) . . ? S11 Cd7 Se3 112.00(11) . . ? S19 Cd7 Se3 99.21(12) . . ? N1A Cd8 S1 104.1(3) . . ? N1A Cd8 S3 102.7(3) . . ? S1 Cd8 S3 121.17(14) . . ? N1A Cd8 S2 90.4(3) . . ? S1 Cd8 S2 116.69(14) . . ? S3 Cd8 S2 114.37(14) . . ? S9 Cd9 S5 105.82(14) . . ? S9 Cd9 S12 122.36(14) . . ? S5 Cd9 S12 117.41(14) . . ? S9 Cd9 Se4 98.34(11) . . ? S5 Cd9 Se4 110.73(11) . . ? S12 Cd9 Se4 99.86(10) . . ? S24 Cd10 S13 106.61(15) . . ? S24 Cd10 S21 120.40(16) . . ? S13 Cd10 S21 118.21(15) . . ? S24 Cd10 Se4 106.23(11) . . ? S13 Cd10 Se4 110.59(11) . . ? S21 Cd10 Se4 93.15(11) . . ? S19 Cd11 S17 113.81(15) . . ? S19 Cd11 S8 117.96(15) . . ? S17 Cd11 S8 108.19(15) . . ? S19 Cd11 Se4 113.73(12) . . ? S17 Cd11 Se4 107.67(11) . . ? S8 Cd11 Se4 93.37(11) . . ? S15 Cd12 S22 116.54(15) . . ? S15 Cd12 S7 118.06(15) . . ? S22 Cd12 S7 108.11(15) . . ? S15 Cd12 Se3 110.50(11) . . ? S22 Cd12 Se3 105.15(12) . . ? S7 Cd12 Se3 95.84(11) . . ? S25 Cd13 S9 105.64(15) . . ? S25 Cd13 S17 111.26(16) . . ? S9 Cd13 S17 99.31(14) . . ? S25 Cd13 S24 121.30(16) . . ? S9 Cd13 S24 100.14(15) . . ? S17 Cd13 S24 115.28(15) . . ? S4 Cd14 S15 122.03(14) . . ? S4 Cd14 S20 110.81(14) . . ? S15 Cd14 S20 105.60(14) . . ? S4 Cd14 Se2 105.75(10) . . ? S15 Cd14 Se2 106.38(11) . . ? S20 Cd14 Se2 105.01(10) . . ? S23 Cd15 S21 103.51(16) . . ? S23 Cd15 S16 124.22(16) . . ? S21 Cd15 S16 115.98(16) . . ? S23 Cd15 Se3 103.96(12) . . ? S21 Cd15 Se3 112.76(11) . . ? S16 Cd15 Se3 95.59(12) . . ? S26 Cd16 S18 105.71(17) . . ? S26 Cd16 S22 116.51(19) . . ? S18 Cd16 S22 106.91(15) . . ? S26 Cd16 S23 108.22(19) . . ? S18 Cd16 S23 98.81(15) . . ? S22 Cd16 S23 118.41(16) . . ? N1B Cd17 S20 100.7(3) 3_667 . ? N1B Cd17 S14 96.5(3) 3_667 . ? S20 Cd17 S14 115.64(15) . . ? N1B Cd17 S10 104.3(3) 3_667 . ? S20 Cd17 S10 116.65(15) . . ? S14 Cd17 S10 117.94(15) . . ? Se6 Cd18 Se7 112.09(6) . . ? Se6 Cd18 Se8 108.84(6) . . ? Se7 Cd18 Se8 106.43(6) . . ? Se6 Cd18 Se5 105.56(6) . . ? Se7 Cd18 Se5 111.12(6) . . ? Se8 Cd18 Se5 112.89(6) . . ? S44 Cd19 S34 119.35(14) . . ? S44 Cd19 S29 117.73(15) . . ? S34 Cd19 S29 103.30(14) . . ? S44 Cd19 Se5 120.45(11) . . ? S34 Cd19 Se5 89.85(10) . . ? S29 Cd19 Se5 101.32(11) . . ? S28 Cd20 S34 118.59(14) . . ? S28 Cd20 S35 123.73(14) . . ? S34 Cd20 S35 103.36(14) . . ? S28 Cd20 Se8 103.80(11) . . ? S34 Cd20 Se8 105.47(11) . . ? S35 Cd20 Se8 98.74(10) . . ? S48 Cd21 S32 124.89(15) . . ? S48 Cd21 S31 104.62(14) . . ? S32 Cd21 S31 116.26(14) . . ? S48 Cd21 Se6 99.93(11) . . ? S32 Cd21 Se6 93.04(10) . . ? S31 Cd21 Se6 117.04(11) . . ? S43 Cd22 S32 109.64(14) . . ? S43 Cd22 S39 119.42(14) . . ? S32 Cd22 S39 118.56(14) . . ? S43 Cd22 Se7 96.11(10) . . ? S32 Cd22 Se7 111.37(10) . . ? S39 Cd22 Se7 98.27(10) . . ? S40 Cd23 S50 120.81(14) . . ? S40 Cd23 S33 116.62(14) . . ? S50 Cd23 S33 104.50(14) . . ? S40 Cd23 Se7 100.74(11) . . ? S50 Cd23 Se7 104.17(11) . . ? S33 Cd23 Se7 108.81(11) . . ? S27 Cd24 S33 122.91(14) . . ? S27 Cd24 S42 105.72(14) . . ? S33 Cd24 S42 119.99(14) . . ? S27 Cd24 Se8 111.89(11) . . ? S33 Cd24 Se8 91.15(11) . . ? S42 Cd24 Se8 101.97(10) . . ? S37 Cd25 S30 117.70(14) . . ? S37 Cd25 S41 116.69(14) . . ? S30 Cd25 S41 101.26(14) . . ? S37 Cd25 Se5 120.97(11) . . ? S30 Cd25 Se5 101.81(11) . . ? S41 Cd25 Se5 94.27(10) . . ? S45 Cd26 S28 107.78(14) . . ? S45 Cd26 S44 118.62(14) . . ? S28 Cd26 S44 115.20(14) . . ? S45 Cd26 Se6 103.96(11) . . ? S28 Cd26 Se6 111.15(11) . . ? S44 Cd26 Se6 99.12(10) . . ? S46 Cd27 S40 108.76(14) . . ? S46 Cd27 S27 120.74(14) . . ? S40 Cd27 S27 113.64(14) . . ? S46 Cd27 Se6 99.90(11) . . ? S40 Cd27 Se6 119.66(11) . . ? S27 Cd27 Se6 93.26(10) . . ? S47 Cd28 S41 121.56(15) . . ? S47 Cd28 S38 101.47(15) . . ? S41 Cd28 S38 116.47(14) . . ? S47 Cd28 Se7 108.42(11) . . ? S41 Cd28 Se7 105.97(11) . . ? S38 Cd28 Se7 100.97(10) . . ? S39 Cd29 S31 118.13(14) . . ? S39 Cd29 S36 119.61(14) . . ? S31 Cd29 S36 97.88(14) . . ? S39 Cd29 Se5 117.33(11) . . ? S31 Cd29 Se5 97.31(11) . . ? S36 Cd29 Se5 102.56(11) . . ? S38 Cd30 S49 105.02(14) . . ? S38 Cd30 S37 121.33(14) . . ? S49 Cd30 S37 115.64(14) . . ? S38 Cd30 Se8 116.62(11) . . ? S49 Cd30 Se8 103.13(11) . . ? S37 Cd30 Se8 93.83(10) . . ? N1D Cd31 S49 103.3(3) 3_566 . ? N1D Cd31 S35 105.6(3) 3_566 . ? S49 Cd31 S35 110.60(14) . . ? N1D Cd31 S42 107.8(3) 3_566 . ? S49 Cd31 S42 119.03(14) . . ? S35 Cd31 S42 109.40(14) . . ? S51 Cd32 S50 121.17(15) . . ? S51 Cd32 S47 110.24(15) . . ? S50 Cd32 S47 96.48(15) . . ? S51 Cd32 S43 105.29(15) . . ? S50 Cd32 S43 103.80(14) . . ? S47 Cd32 S43 120.69(14) . . ? N1C Cd33 S36 107.3(3) . . ? N1C Cd33 S29 104.3(3) . . ? S36 Cd33 S29 116.83(15) . . ? N1C Cd33 S30 91.4(3) . . ? S36 Cd33 S30 118.56(15) . . ? S29 Cd33 S30 113.64(14) . . ? S52 Cd34 S45 124.69(17) . . ? S52 Cd34 S48 101.72(17) . . ? S45 Cd34 S48 104.53(14) . . ? S52 Cd34 S46 111.89(17) . . ? S45 Cd34 S46 106.01(14) . . ? S48 Cd34 S46 106.37(14) . . ? C191 S1 Cd8 103.1(5) . . ? C191 S1 Cd5 110.7(5) . . ? Cd8 S1 Cd5 102.32(15) . . ? C231 S2 Cd8 98.8(4) . . ? C231 S2 Cd4 111.5(5) . . ? Cd8 S2 Cd4 99.19(13) . . ? C261 S3 Cd8 104.3(4) . . ? C261 S3 Cd2 103.7(4) . . ? Cd8 S3 Cd2 102.37(14) . . ? C181 S4 Cd14 108.0(5) . . ? C181 S4 Cd2 107.6(4) . . ? Cd14 S4 Cd2 106.73(15) . . ? C61 S5 Cd9 109.0(4) . . ? C61 S5 Cd4 113.3(4) . . ? Cd9 S5 Cd4 107.67(15) . . ? C241 S6 Cd4 106.0(4) . . ? C241 S6 Cd3 106.2(4) . . ? Cd4 S6 Cd3 106.85(16) . . ? C161 S7 Cd2 108.8(5) . . ? C161 S7 Cd12 104.9(4) . . ? Cd2 S7 Cd12 110.02(15) . . ? C51 S8 Cd5 107.7(5) . . ? C51 S8 Cd11 111.2(5) . . ? Cd5 S8 Cd11 106.76(17) . . ? C21 S9 Cd9 107.3(4) . . ? C21 S9 Cd13 105.4(4) . . ? Cd9 S9 Cd13 118.77(17) . . ? C81 S10 Cd17 103.0(5) . . ? C81 S10 Cd3 109.3(5) . . ? Cd17 S10 Cd3 101.96(15) . . ? C211 S11 Cd7 107.5(5) . . ? C211 S11 Cd5 111.4(5) . . ? Cd7 S11 Cd5 109.03(16) . . ? C71 S12 Cd3 101.5(4) . . ? C71 S12 Cd9 115.4(5) . . ? Cd3 S12 Cd9 109.26(16) . . ? C251 S13 Cd10 111.6(5) . . ? C251 S13 Cd6 109.6(4) . . ? Cd10 S13 Cd6 108.55(17) . . ? C91 S14 Cd17 102.8(6) . . ? C91 S14 Cd6 111.1(6) . . ? Cd17 S14 Cd6 100.70(15) . . ? C171 S15 Cd12 112.2(5) . . ? C171 S15 Cd14 100.7(5) . . ? Cd12 S15 Cd14 106.50(16) . . ? C121 S16 Cd6 102.0(6) . . ? C121 S16 Cd15 118.4(5) . . ? Cd6 S16 Cd15 110.52(18) . . ? C41 S17 Cd11 113.0(5) . . ? C41 S17 Cd13 107.0(4) . . ? Cd11 S17 Cd13 112.35(16) . . ? C221 S18 Cd7 109.5(5) . . ? C221 S18 Cd16 99.2(4) . . ? Cd7 S18 Cd16 108.26(16) . . ? C201 S19 Cd11 107.4(6) . . ? C201 S19 Cd7 102.3(5) . . ? Cd11 S19 Cd7 111.94(18) . . ? C101 S20 Cd17 103.8(4) . . ? C101 S20 Cd14 102.3(4) . . ? Cd17 S20 Cd14 102.12(14) . . ? C111 S21 Cd15 99.0(6) . . ? C111 S21 Cd10 114.9(6) . . ? Cd15 S21 Cd10 113.40(18) . . ? C151 S22 Cd12 105.7(5) . . ? C151 S22 Cd16 103.4(7) . . ? Cd12 S22 Cd16 113.29(18) . . ? C131 S23 Cd15 110.8(5) . . ? C131 S23 Cd16 106.5(5) . . ? Cd15 S23 Cd16 110.69(17) . . ? C31 S24 Cd10 100.4(5) . . ? C31 S24 Cd13 115.2(5) . . ? Cd10 S24 Cd13 110.25(16) . . ? C11 S25 Cd13 106.5(4) . . ? C141 S26 Cd16 106.2(5) . . ? C321 S27 Cd24 104.4(4) . . ? C321 S27 Cd27 116.3(4) . . ? Cd24 S27 Cd27 109.50(15) . . ? C521 S28 Cd20 108.6(5) . . ? C521 S28 Cd26 107.7(4) . . ? Cd20 S28 Cd26 109.19(15) . . ? C271 S29 Cd33 109.4(4) . . ? C271 S29 Cd19 106.5(4) . . ? Cd33 S29 Cd19 103.69(15) . . ? C411 S30 Cd33 101.8(4) . . ? C411 S30 Cd25 112.4(4) . . ? Cd33 S30 Cd25 103.64(15) . . ? C431 S31 Cd21 103.5(4) . . ? C431 S31 Cd29 109.4(4) . . ? Cd21 S31 Cd29 107.10(15) . . ? C481 S32 Cd21 111.5(4) . . ? C481 S32 Cd22 104.8(4) . . ? Cd21 S32 Cd22 111.24(16) . . ? C351 S33 Cd24 115.8(4) . . ? C351 S33 Cd23 102.6(4) . . ? Cd24 S33 Cd23 109.21(17) . . ? C511 S34 Cd20 99.7(4) . . ? C511 S34 Cd19 115.6(5) . . ? Cd20 S34 Cd19 111.91(16) . . ? C501 S35 Cd31 102.4(4) . . ? C501 S35 Cd20 113.0(4) . . ? Cd31 S35 Cd20 103.92(14) . . ? C421 S36 Cd33 98.4(6) . . ? C421 S36 Cd29 114.3(7) . . ? Cd33 S36 Cd29 102.46(15) . . ? C471 S37 Cd25 104.3(4) . . ? C471 S37 Cd30 114.0(5) . . ? Cd25 S37 Cd30 106.53(16) . . ? C401 S38 Cd30 102.7(4) . . ? C401 S38 Cd28 110.1(4) . . ? Cd30 S38 Cd28 106.62(15) . . ? C451 S39 Cd29 106.2(4) . . ? C451 S39 Cd22 112.5(4) . . ? Cd29 S39 Cd22 106.23(15) . . ? C331 S40 Cd23 106.6(4) . . ? C331 S40 Cd27 105.5(5) . . ? Cd23 S40 Cd27 110.65(16) . . ? C461 S41 Cd28 104.7(4) . . ? C461 S41 Cd25 108.5(4) . . ? Cd28 S41 Cd25 112.70(16) . . ? C341 S42 Cd31 108.0(4) . . ? C341 S42 Cd24 108.3(4) . . ? Cd31 S42 Cd24 101.72(15) . . ? C491 S43 Cd22 106.6(4) . . ? C491 S43 Cd32 113.0(4) . . ? Cd22 S43 Cd32 115.90(16) . . ? C281 S44 Cd19 102.8(4) . . ? C281 S44 Cd26 110.4(4) . . ? Cd19 S44 Cd26 106.63(16) . . ? C291 S45 Cd26 104.5(4) . . ? C291 S45 Cd34 101.6(4) . . ? Cd26 S45 Cd34 108.35(15) . . ? C311 S46 Cd27 106.5(4) . . ? C311 S46 Cd34 108.0(5) . . ? Cd27 S46 Cd34 112.95(16) . . ? C381 S47 Cd28 107.5(5) . . ? C381 S47 Cd32 98.7(5) . . ? Cd28 S47 Cd32 108.22(16) . . ? C441 S48 Cd21 108.9(4) . . ? C441 S48 Cd34 101.1(4) . . ? Cd21 S48 Cd34 109.70(17) . . ? C391 S49 Cd31 103.1(4) . . ? C391 S49 Cd30 104.1(4) . . ? Cd31 S49 Cd30 102.93(14) . . ? C361 S50 Cd23 109.8(4) . . ? C361 S50 Cd32 107.1(5) . . ? Cd23 S50 Cd32 107.56(15) . . ? C371 S51 Cd32 107.8(5) . . ? C301 S52 Cd34 104.7(5) . . ? Cd1 Se1 Cd4 106.26(6) . . ? Cd1 Se1 Cd2 102.67(6) . . ? Cd4 Se1 Cd2 112.85(6) . . ? Cd1 Se1 Cd5 104.36(6) . . ? Cd4 Se1 Cd5 111.11(6) . . ? Cd2 Se1 Cd5 118.12(7) . . ? Cd1 Se2 Cd6 105.37(6) . . ? Cd1 Se2 Cd14 106.29(6) . . ? Cd6 Se2 Cd14 106.50(7) . . ? Cd1 Se2 Cd3 108.27(6) . . ? Cd6 Se2 Cd3 110.87(7) . . ? Cd14 Se2 Cd3 118.69(7) . . ? Cd1 Se3 Cd15 105.58(6) . . ? Cd1 Se3 Cd12 112.21(7) . . ? Cd15 Se3 Cd12 110.08(7) . . ? Cd1 Se3 Cd7 109.14(6) . . ? Cd15 Se3 Cd7 108.88(7) . . ? Cd12 Se3 Cd7 110.78(7) . . ? Cd1 Se4 Cd10 110.65(7) . . ? Cd1 Se4 Cd9 108.23(6) . . ? Cd10 Se4 Cd9 106.13(6) . . ? Cd1 Se4 Cd11 109.44(6) . . ? Cd10 Se4 Cd11 108.45(6) . . ? Cd9 Se4 Cd11 113.91(7) . . ? Cd18 Se5 Cd29 106.57(6) . . ? Cd18 Se5 Cd25 99.95(6) . . ? Cd29 Se5 Cd25 115.01(7) . . ? Cd18 Se5 Cd19 105.30(6) . . ? Cd29 Se5 Cd19 116.69(7) . . ? Cd25 Se5 Cd19 111.27(6) . . ? Cd18 Se6 Cd26 112.95(6) . . ? Cd18 Se6 Cd27 106.39(6) . . ? Cd26 Se6 Cd27 110.53(6) . . ? Cd18 Se6 Cd21 107.49(6) . . ? Cd26 Se6 Cd21 110.99(6) . . ? Cd27 Se6 Cd21 108.27(6) . . ? Cd18 Se7 Cd28 109.45(6) . . ? Cd18 Se7 Cd23 108.45(6) . . ? Cd28 Se7 Cd23 109.27(6) . . ? Cd18 Se7 Cd22 105.53(6) . . ? Cd28 Se7 Cd22 114.29(6) . . ? Cd23 Se7 Cd22 109.66(6) . . ? Cd18 Se8 Cd20 105.52(6) . . ? Cd18 Se8 Cd24 108.38(6) . . ? Cd20 Se8 Cd24 106.13(6) . . ? Cd18 Se8 Cd30 108.44(6) . . ? Cd20 Se8 Cd30 115.38(6) . . ? Cd24 Se8 Cd30 112.59(7) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.066 _refine_diff_density_min -1.730 _refine_diff_density_rms 0.361