# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Pamela Shapiro' _publ_contact_author_address ; Department of Chemistry University of Idaho Moscow Idaho 83844-2343 UNITED STATES OF AMERICA ; _publ_contact_author_email SHAPIRO@UIDAHO.EDU _publ_section_title ; A photochemical route to discrete, ternary metal chalcogenide clusters ; loop_ _publ_author_name 'Pamela Shapiro' 'Justin Nairn' 'Brendan Twamley' 'Mark Williams' data_cluster2 #####bt937 _database_code_depnum_ccdc_archive 'CCDC 636541' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '(EtS)n-(PPh3)3-CuIn cluster' _chemical_melting_point ? _chemical_formula_moiety 'C96 H150 Cu9 In10 P3 S30, C7 H8' _chemical_formula_sum 'C103 H158 Cu9 In10 P3 S30' _chemical_formula_weight 4171.06 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 19.356(4) _cell_length_b 19.767(4) _cell_length_c 20.455(4) _cell_angle_alpha 73.244(3) _cell_angle_beta 89.939(4) _cell_angle_gamma 74.387(3) _cell_volume 7193(3) _cell_formula_units_Z 2 _cell_measurement_temperature 89(2) _cell_measurement_reflns_used 9878 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 29.49 _exptl_crystal_description fragment _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.926 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4104 _exptl_absorpt_coefficient_mu 3.375 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5238 _exptl_absorpt_correction_T_max 0.8231 _exptl_absorpt_process_details 'SADABS; Bruker, 2001' _exptl_special_details ; ? ; _diffrn_ambient_temperature 89(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker/Siemens SMART APEX' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 107092 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0604 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 25.25 _reflns_number_total 26046 _reflns_number_gt 18566 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART v. 5.630' _computing_cell_refinement 'Bruker SAINT+ v. 6.45a' _computing_data_reduction 'Bruker SAINT+ v. 6.45a' _computing_structure_solution 'XS, Bruker SHELXTL v. 6.12' _computing_structure_refinement 'XL, Bruker SHELXTL v. 6.12' _computing_molecular_graphics 'XP, Bruker SHELXTL v. 6.12' _computing_publication_material 'XCIF, Bruker SHELXTL v. 6.12' _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^)+(0.0742P)^2^+31.8633P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26046 _refine_ls_number_parameters 1213 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0971 _refine_ls_R_factor_gt 0.0675 _refine_ls_wR_factor_ref 0.1646 _refine_ls_wR_factor_gt 0.1505 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.003 _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 S1A S 0.2675(11) 0.2740(18) 0.3171(7) 0.073(3) Uani 0.50 1 d PD A 1 S1A' S 0.2737(12) 0.2639(19) 0.3211(8) 0.073(3) Uani 0.50 1 d PD A 2 In21 In 0.37542(4) 0.31442(4) 0.30785(4) 0.03512(18) Uani 1 1 d D . . S3A S 0.44877(14) 0.25784(14) 0.41697(13) 0.0346(6) Uani 1 1 d . A . S3B S 0.34524(13) 0.44925(14) 0.27766(13) 0.0329(6) Uani 1 1 d D A . S3C S 0.43855(14) 0.28431(14) 0.21019(14) 0.0362(6) Uani 1 1 d D A . Cu41 Cu 0.55473(6) 0.29317(6) 0.40085(6) 0.0280(3) Uani 1 1 d . . . Cu42 Cu 0.45488(6) 0.47716(6) 0.27014(6) 0.0280(3) Uani 1 1 d . . . Cu43 Cu 0.55122(6) 0.30402(7) 0.21179(6) 0.0348(3) Uani 1 1 d . . . S5A S 0.62359(13) 0.22025(12) 0.50371(12) 0.0287(5) Uani 1 1 d . A . S5B S 0.52687(12) 0.41795(12) 0.37070(11) 0.0219(5) Uani 1 1 d . A . S5C S 0.42824(12) 0.60516(13) 0.22176(14) 0.0338(6) Uani 1 1 d D A . S5E S 0.52399(12) 0.43046(13) 0.18959(12) 0.0272(5) Uani 1 1 d D A . S5F S 0.61623(13) 0.24996(14) 0.13673(13) 0.0321(6) Uani 1 1 d . A . S5G S 0.61738(12) 0.25338(12) 0.31644(12) 0.0260(5) Uani 1 1 d . A . In61 In 0.72736(3) 0.26871(3) 0.50098(3) 0.02416(15) Uani 1 1 d . . . Cu62 Cu 0.63251(6) 0.45002(6) 0.36625(5) 0.0218(2) Uani 1 1 d . . . In63 In 0.54136(3) 0.63575(3) 0.23081(3) 0.01959(14) Uani 1 1 d . . . In64 In 0.63889(3) 0.46234(3) 0.17343(3) 0.02061(14) Uani 1 1 d . . . In65 In 0.72703(3) 0.29055(3) 0.11604(3) 0.02481(16) Uani 1 1 d . . . In66 In 0.73490(3) 0.28176(3) 0.30335(3) 0.02087(15) Uani 1 1 d . . . S7A S 0.80171(14) 0.21345(14) 0.61001(13) 0.0346(6) Uani 1 1 d . A . S7B S 0.69468(12) 0.40157(12) 0.47676(12) 0.0251(5) Uani 1 1 d . A . S7C S 0.60396(12) 0.57962(11) 0.34456(11) 0.0211(5) Uani 1 1 d . A . S7D S 0.52019(12) 0.77029(11) 0.20053(11) 0.0215(5) Uani 1 1 d . A . S7E S 0.60707(12) 0.60030(11) 0.13505(11) 0.0220(5) Uani 1 1 d . A . S7F S 0.69457(12) 0.42709(12) 0.07704(11) 0.0250(5) Uani 1 1 d . A . S7G S 0.77702(14) 0.24933(13) 0.02079(13) 0.0332(6) Uani 1 1 d D A . S7H S 0.80697(12) 0.23176(12) 0.22204(12) 0.0252(5) Uani 1 1 d . A . S7I S 0.80124(13) 0.21436(12) 0.41810(12) 0.0279(5) Uani 1 1 d . A . S7J S 0.70692(12) 0.41445(11) 0.28550(11) 0.0212(5) Uani 1 1 d . A . Cu81 Cu 0.91005(6) 0.24414(6) 0.60788(6) 0.0302(3) Uani 1 1 d . . . In82 In 0.81363(3) 0.41975(3) 0.46786(3) 0.02402(15) Uani 1 1 d . . . In83 In 0.71590(3) 0.61226(3) 0.32496(3) 0.02002(14) Uani 1 1 d . . . Cu84 Cu 0.62747(6) 0.80339(5) 0.19666(6) 0.0236(2) Uani 1 1 d . . . In85 In 0.72552(3) 0.62666(3) 0.14068(3) 0.02003(14) Uani 1 1 d . . . Cu86 Cu 0.79125(6) 0.45852(6) 0.10726(6) 0.0301(3) Uani 1 1 d . . . Cu87 Cu 0.91329(6) 0.26959(5) 0.21151(6) 0.0233(2) Uani 1 1 d . . . In88 In 0.91036(3) 0.26018(4) 0.40950(3) 0.02766(16) Uani 1 1 d . . . Cu89 Cu 0.81768(6) 0.44135(6) 0.27375(5) 0.0237(2) Uani 1 1 d . . . P9A P 0.95968(13) 0.19676(13) 0.71780(12) 0.0264(5) Uani 1 1 d . A . S9B S 0.89347(13) 0.37102(13) 0.57434(12) 0.0313(6) Uani 1 1 d D A . S9C S 0.78551(13) 0.55783(12) 0.44137(12) 0.0274(5) Uani 1 1 d D A . S9D S 0.69503(12) 0.74538(11) 0.30264(11) 0.0238(5) Uani 1 1 d . A . P9E P 0.59760(12) 0.92757(12) 0.17883(12) 0.0231(5) Uani 1 1 d . A . S9F S 0.69647(12) 0.76177(11) 0.11385(12) 0.0247(5) Uani 1 1 d . A . S9G S 0.78941(12) 0.57754(12) 0.05289(11) 0.0248(5) Uani 1 1 d D A . S9H S 0.87701(12) 0.39599(11) 0.19177(11) 0.0214(5) Uani 1 1 d . A . P9I P 0.98014(13) 0.23720(13) 0.12916(13) 0.0269(5) Uani 1 1 d . A . S9J S 0.97787(13) 0.21517(14) 0.32188(13) 0.0342(6) Uani 1 1 d D A . S9K S 0.97659(13) 0.20170(14) 0.52407(13) 0.0343(6) Uani 1 1 d D A . S9L S 0.88891(12) 0.39250(12) 0.37872(12) 0.0269(5) Uani 1 1 d . A . S9M S 0.80075(12) 0.56881(11) 0.24790(11) 0.0222(5) Uani 1 1 d . A . C1A C 0.2227(10) 0.3094(14) 0.3823(11) 0.050 Uiso 0.50 1 d PD A 1 H1AA H 0.2336 0.2693 0.4263 0.060 Uiso 0.50 1 calc PR A 1 H1AB H 0.2430 0.3486 0.3877 0.060 Uiso 0.50 1 calc PR A 1 C1B C 0.1485(10) 0.3378(12) 0.3700(12) 0.050 Uiso 0.50 1 d PD A 1 H1BA H 0.1317 0.3761 0.3925 0.075 Uiso 0.50 1 calc PR A 1 H1BB H 0.1257 0.2983 0.3883 0.075 Uiso 0.50 1 calc PR A 1 H1BC H 0.1357 0.3590 0.3206 0.075 Uiso 0.50 1 calc PR A 1 C1A' C 0.2478(13) 0.2733(12) 0.4031(9) 0.050 Uiso 0.50 1 d PD A 2 H1AC H 0.2152 0.2424 0.4205 0.060 Uiso 0.50 1 calc PR A 2 H1AD H 0.2914 0.2542 0.4356 0.060 Uiso 0.50 1 calc PR A 2 C1B' C 0.2138(12) 0.3450(11) 0.4023(12) 0.050 Uiso 0.50 1 d PD A 2 H1BD H 0.1878 0.3444 0.4435 0.075 Uiso 0.50 1 calc PR A 2 H1BE H 0.1798 0.3695 0.3615 0.075 Uiso 0.50 1 calc PR A 2 H1BF H 0.2498 0.3718 0.4013 0.075 Uiso 0.50 1 calc PR A 2 C3A C 0.4570(6) 0.1609(6) 0.4260(5) 0.050 Uiso 1 1 d D . . H3AA H 0.4084 0.1535 0.4268 0.060 Uiso 1 1 calc R A . H3AB H 0.4792 0.1485 0.3859 0.060 Uiso 1 1 calc R . . C3B C 0.5010(6) 0.1111(6) 0.4891(5) 0.050 Uiso 1 1 d D A . H3BA H 0.5039 0.0600 0.4921 0.075 Uiso 1 1 calc R . . H3BB H 0.4787 0.1227 0.5291 0.075 Uiso 1 1 calc R . . H3BC H 0.5495 0.1174 0.4881 0.075 Uiso 1 1 calc R . . C3C C 0.3029(9) 0.4639(14) 0.1919(7) 0.050 Uiso 0.50 1 d PD A 1 H3CA H 0.3046 0.5123 0.1613 0.060 Uiso 0.50 1 calc PR A 1 H3CB H 0.3307 0.4255 0.1723 0.060 Uiso 0.50 1 calc PR A 1 C3D C 0.2262(11) 0.4613(13) 0.1941(13) 0.050 Uiso 0.50 1 d PD A 1 H3DA H 0.1971 0.4995 0.1546 0.075 Uiso 0.50 1 calc PR A 1 H3DB H 0.2077 0.4697 0.2365 0.075 Uiso 0.50 1 calc PR A 1 H3DC H 0.2237 0.4129 0.1925 0.075 Uiso 0.50 1 calc PR A 1 C3C' C 0.2873(9) 0.4826(14) 0.1966(8) 0.050 Uiso 0.50 1 d PD A 2 H3CC H 0.2939 0.5301 0.1686 0.060 Uiso 0.50 1 calc PR A 2 H3CD H 0.3020 0.4468 0.1703 0.060 Uiso 0.50 1 calc PR A 2 C3D' C 0.2094(11) 0.4927(13) 0.2092(13) 0.050 Uiso 0.50 1 d PD A 2 H3DD H 0.1809 0.5051 0.1656 0.075 Uiso 0.50 1 calc PR A 2 H3DE H 0.1930 0.5326 0.2299 0.075 Uiso 0.50 1 calc PR A 2 H3DF H 0.2033 0.4470 0.2403 0.075 Uiso 0.50 1 calc PR A 2 C3E C 0.4571(6) 0.1847(6) 0.2261(6) 0.050 Uiso 0.50 1 d PD A 1 H3EA H 0.4843 0.1710 0.1886 0.060 Uiso 0.50 1 calc PR A 1 H3EB H 0.4886 0.1593 0.2692 0.060 Uiso 0.50 1 calc PR A 1 C3F C 0.3912(10) 0.1565(13) 0.2316(12) 0.050 Uiso 0.50 1 d PD A 1 H3FA H 0.4051 0.1053 0.2308 0.075 Uiso 0.50 1 calc PR A 1 H3FB H 0.3559 0.1868 0.1928 0.075 Uiso 0.50 1 calc PR A 1 H3FC H 0.3700 0.1592 0.2746 0.075 Uiso 0.50 1 calc PR A 1 C3E' C 0.4571(6) 0.1847(6) 0.2261(6) 0.050 Uiso 0.50 1 d PD A 2 H3EC H 0.4992 0.1666 0.2018 0.060 Uiso 0.50 1 calc PR A 2 H3ED H 0.4686 0.1591 0.2757 0.060 Uiso 0.50 1 calc PR A 2 C3F' C 0.3916(10) 0.1683(14) 0.2009(12) 0.050 Uiso 0.50 1 d PD A 2 H3FD H 0.4018 0.1153 0.2081 0.075 Uiso 0.50 1 calc PR A 2 H3FE H 0.3800 0.1945 0.1519 0.075 Uiso 0.50 1 calc PR A 2 H3FF H 0.3507 0.1846 0.2263 0.075 Uiso 0.50 1 calc PR A 2 C5A C 0.5703(6) 0.2498(6) 0.5705(6) 0.050 Uiso 1 1 d . . . H5AA H 0.5777 0.2967 0.5729 0.060 Uiso 1 1 calc R A . H5AB H 0.5186 0.2587 0.5579 0.060 Uiso 1 1 calc R . . C5B C 0.5908(6) 0.1942(6) 0.6384(6) 0.050 Uiso 1 1 d . A . H5BA H 0.5669 0.2147 0.6735 0.075 Uiso 1 1 calc R . . H5BB H 0.6431 0.1804 0.6483 0.075 Uiso 1 1 calc R . . H5BC H 0.5760 0.1505 0.6384 0.075 Uiso 1 1 calc R . . C5C C 0.4853(6) 0.4498(6) 0.4419(6) 0.050 Uiso 1 1 d . . . H5CA H 0.5196 0.4269 0.4833 0.060 Uiso 1 1 calc R A . H5CB H 0.4769 0.5037 0.4299 0.060 Uiso 1 1 calc R . . C5D C 0.4157(6) 0.4323(6) 0.4588(6) 0.050 Uiso 1 1 d . A . H5DA H 0.3943 0.4556 0.4932 0.075 Uiso 1 1 calc R . . H5DB H 0.4245 0.3789 0.4770 0.075 Uiso 1 1 calc R . . H5DC H 0.3827 0.4510 0.4173 0.075 Uiso 1 1 calc R . . C5E C 0.3615(11) 0.6673(10) 0.2597(10) 0.050 Uiso 0.50 1 d PD A 1 H5EA H 0.3649 0.7185 0.2439 0.060 Uiso 0.50 1 calc PR A 1 H5EB H 0.3116 0.6667 0.2500 0.060 Uiso 0.50 1 calc PR A 1 C5F C 0.3863(12) 0.6324(13) 0.3304(11) 0.050 Uiso 0.50 1 d PD A 1 H5FA H 0.3576 0.6605 0.3583 0.075 Uiso 0.50 1 calc PR A 1 H5FB H 0.4370 0.6304 0.3372 0.075 Uiso 0.50 1 calc PR A 1 H5FC H 0.3813 0.5823 0.3443 0.075 Uiso 0.50 1 calc PR A 1 C5E' C 0.3877(12) 0.6487(13) 0.2876(11) 0.050 Uiso 0.50 1 d PD A 2 H5E1 H 0.4263 0.6395 0.3234 0.060 Uiso 0.50 1 calc PR A 2 H5E2 H 0.3709 0.7026 0.2655 0.060 Uiso 0.50 1 calc PR A 2 C5F' C 0.3291(11) 0.6261(13) 0.3209(12) 0.050 Uiso 0.50 1 d PD A 2 H5FD H 0.3114 0.6549 0.3524 0.075 Uiso 0.50 1 calc PR A 2 H5FE H 0.3455 0.5737 0.3467 0.075 Uiso 0.50 1 calc PR A 2 H5FF H 0.2901 0.6342 0.2865 0.075 Uiso 0.50 1 calc PR A 2 C5G C 0.4761(12) 0.4537(9) 0.1038(8) 0.050 Uiso 0.50 1 d PD A 1 H5GA H 0.5091 0.4332 0.0729 0.060 Uiso 0.50 1 calc PR A 1 H5GB H 0.4349 0.4324 0.1078 0.060 Uiso 0.50 1 calc PR A 1 C5H C 0.4502(12) 0.5346(10) 0.0757(12) 0.050 Uiso 0.50 1 d PD A 1 H5HA H 0.4198 0.5479 0.0331 0.075 Uiso 0.50 1 calc PR A 1 H5HB H 0.4915 0.5547 0.0663 0.075 Uiso 0.50 1 calc PR A 1 H5HC H 0.4222 0.5549 0.1091 0.075 Uiso 0.50 1 calc PR A 1 C5G' C 0.4855(11) 0.4807(13) 0.0999(8) 0.050 Uiso 0.50 1 d PD A 2 H5G1 H 0.4787 0.5341 0.0915 0.060 Uiso 0.50 1 calc PR A 2 H5G2 H 0.5199 0.4642 0.0679 0.060 Uiso 0.50 1 calc PR A 2 C5H' C 0.4160(11) 0.4681(13) 0.0862(12) 0.050 Uiso 0.50 1 d PD A 2 H5HD H 0.4246 0.4212 0.0758 0.075 Uiso 0.50 1 calc PR A 2 H5HE H 0.3886 0.5082 0.0471 0.075 Uiso 0.50 1 calc PR A 2 H5HF H 0.3886 0.4663 0.1267 0.075 Uiso 0.50 1 calc PR A 2 C5I C 0.5746(6) 0.2857(6) 0.0487(6) 0.050 Uiso 1 1 d . . . H5IA H 0.5665 0.3397 0.0321 0.060 Uiso 1 1 calc R A . H5IB H 0.6074 0.2635 0.0186 0.060 Uiso 1 1 calc R . . C5J C 0.5036(6) 0.2681(6) 0.0451(6) 0.050 Uiso 1 1 d . A . H5JA H 0.4818 0.2882 -0.0022 0.075 Uiso 1 1 calc R . . H5JB H 0.4712 0.2901 0.0749 0.075 Uiso 1 1 calc R . . H5JC H 0.5118 0.2146 0.0603 0.075 Uiso 1 1 calc R . . C5K C 0.6438(6) 0.1528(6) 0.3462(6) 0.050 Uiso 1 1 d . . . H5KA H 0.6713 0.1361 0.3915 0.060 Uiso 1 1 calc R A . H5KB H 0.5996 0.1362 0.3527 0.060 Uiso 1 1 calc R . . C5L C 0.6867(6) 0.1175(6) 0.3010(6) 0.050 Uiso 1 1 d . A . H5LA H 0.6969 0.0640 0.3200 0.075 Uiso 1 1 calc R . . H5LB H 0.7321 0.1308 0.2965 0.075 Uiso 1 1 calc R . . H5LC H 0.6603 0.1338 0.2558 0.075 Uiso 1 1 calc R . . C7A C 0.8298(6) 0.1133(6) 0.6160(6) 0.050 Uiso 1 1 d D . . H7AA H 0.8247 0.1075 0.5699 0.060 Uiso 1 1 calc R A . H7AB H 0.8810 0.0914 0.6337 0.060 Uiso 1 1 calc R . . C7B C 0.7848(6) 0.0748(6) 0.6620(6) 0.050 Uiso 1 1 d D A . H7BA H 0.8098 0.0221 0.6787 0.075 Uiso 1 1 calc R . . H7BB H 0.7389 0.0821 0.6370 0.075 Uiso 1 1 calc R . . H7BC H 0.7758 0.0945 0.7010 0.075 Uiso 1 1 calc R . . C7C C 0.4850(6) 0.8037(6) 0.1098(6) 0.050 Uiso 1 1 d . . . H7CA H 0.4898 0.8540 0.0894 0.060 Uiso 1 1 calc R A . H7CB H 0.5147 0.7716 0.0850 0.060 Uiso 1 1 calc R . . C7D C 0.4095(6) 0.8053(6) 0.1001(6) 0.050 Uiso 1 1 d . A . H7DA H 0.3917 0.8307 0.0521 0.075 Uiso 1 1 calc R . . H7DB H 0.3808 0.8314 0.1295 0.075 Uiso 1 1 calc R . . H7DC H 0.4057 0.7548 0.1124 0.075 Uiso 1 1 calc R . . C7E C 0.7292(19) 0.3279(17) -0.0517(11) 0.050 Uiso 0.50 1 d PD A 1 H7EA H 0.6770 0.3326 -0.0538 0.060 Uiso 0.50 1 calc PR A 1 H7EB H 0.7364 0.3742 -0.0473 0.060 Uiso 0.50 1 calc PR A 1 C7F C 0.7608(13) 0.3122(14) -0.1145(14) 0.050 Uiso 0.50 1 d PD A 1 H7FA H 0.7399 0.3543 -0.1548 0.075 Uiso 0.50 1 calc PR A 1 H7FB H 0.7500 0.2683 -0.1198 0.075 Uiso 0.50 1 calc PR A 1 H7FC H 0.8131 0.3037 -0.1098 0.075 Uiso 0.50 1 calc PR A 1 C7E' C 0.7360(19) 0.3288(17) -0.0536(11) 0.050 Uiso 0.50 1 d PD A 2 H7EC H 0.6863 0.3287 -0.0649 0.060 Uiso 0.50 1 calc PR A 2 H7ED H 0.7333 0.3748 -0.0421 0.060 Uiso 0.50 1 calc PR A 2 C7F' C 0.7786(14) 0.3272(14) -0.1146(14) 0.050 Uiso 0.50 1 d PD A 2 H7FD H 0.7502 0.3629 -0.1558 0.075 Uiso 0.50 1 calc PR A 2 H7FE H 0.7904 0.2777 -0.1199 0.075 Uiso 0.50 1 calc PR A 2 H7FF H 0.8232 0.3398 -0.1079 0.075 Uiso 0.50 1 calc PR A 2 C9A C 0.8331(12) 0.4045(10) 0.6347(11) 0.050 Uiso 0.50 1 d PD A 1 H9AA H 0.7832 0.4078 0.6205 0.060 Uiso 0.50 1 calc PR A 1 H9AB H 0.8462 0.3682 0.6808 0.060 Uiso 0.50 1 calc PR A 1 C9B C 0.8356(12) 0.4763(11) 0.6391(12) 0.050 Uiso 0.50 1 d PD A 1 H9BA H 0.8028 0.4905 0.6724 0.075 Uiso 0.50 1 calc PR A 1 H9BB H 0.8210 0.5130 0.5941 0.075 Uiso 0.50 1 calc PR A 1 H9BC H 0.8847 0.4734 0.6538 0.075 Uiso 0.50 1 calc PR A 1 C9A' C 0.8469(11) 0.4224(13) 0.6311(12) 0.050 Uiso 0.50 1 d PD A 2 H9AC H 0.8780 0.4106 0.6735 0.060 Uiso 0.50 1 calc PR A 2 H9AD H 0.8355 0.4760 0.6080 0.060 Uiso 0.50 1 calc PR A 2 C9B' C 0.7806(11) 0.4015(12) 0.6476(12) 0.050 Uiso 0.50 1 d PD A 2 H9BD H 0.7611 0.4184 0.6862 0.075 Uiso 0.50 1 calc PR A 2 H9BE H 0.7910 0.3479 0.6600 0.075 Uiso 0.50 1 calc PR A 2 H9BF H 0.7453 0.4243 0.6077 0.075 Uiso 0.50 1 calc PR A 2 C9C C 0.8771(7) 0.5681(8) 0.4214(12) 0.050 Uiso 0.50 1 d PD A 1 H9C1 H 0.8997 0.5310 0.3983 0.060 Uiso 0.50 1 calc PR A 1 H9C2 H 0.8704 0.6171 0.3874 0.060 Uiso 0.50 1 calc PR A 1 C9D C 0.9251(11) 0.5622(13) 0.4720(11) 0.050 Uiso 0.50 1 d PD A 1 H9DA H 0.9672 0.5762 0.4520 0.075 Uiso 0.50 1 calc PR A 1 H9DB H 0.9403 0.5112 0.5018 0.075 Uiso 0.50 1 calc PR A 1 H9DC H 0.9028 0.5949 0.4988 0.075 Uiso 0.50 1 calc PR A 1 C9C' C 0.8739(9) 0.5723(11) 0.4139(15) 0.050 Uiso 0.50 1 d PD A 2 H9CB H 0.9134 0.5290 0.4395 0.060 Uiso 0.50 1 calc PR A 2 H9CC H 0.8762 0.5769 0.3645 0.060 Uiso 0.50 1 calc PR A 2 C9D' C 0.8829(12) 0.6334(11) 0.4253(12) 0.050 Uiso 0.50 1 d PD A 2 H9DD H 0.9241 0.6457 0.4020 0.075 Uiso 0.50 1 calc PR A 2 H9DE H 0.8917 0.6245 0.4747 0.075 Uiso 0.50 1 calc PR A 2 H9DF H 0.8394 0.6744 0.4077 0.075 Uiso 0.50 1 calc PR A 2 C9E C 0.6307(6) 0.7608(6) 0.3673(6) 0.050 Uiso 1 1 d . . . H9EA H 0.6006 0.8126 0.3521 0.060 Uiso 1 1 calc R A . H9EB H 0.5985 0.7288 0.3706 0.060 Uiso 1 1 calc R . . C9F C 0.6672(6) 0.7451(6) 0.4359(6) 0.050 Uiso 1 1 d . A . H9FA H 0.6312 0.7575 0.4674 0.075 Uiso 1 1 calc R . . H9FB H 0.7011 0.7747 0.4324 0.075 Uiso 1 1 calc R . . H9FC H 0.6934 0.6928 0.4530 0.075 Uiso 1 1 calc R . . C9G C 0.7865(6) 0.7691(6) 0.1348(6) 0.050 Uiso 1 1 d . . . H9GA H 0.7812 0.8158 0.1457 0.060 Uiso 1 1 calc R A . H9GB H 0.8098 0.7280 0.1760 0.060 Uiso 1 1 calc R . . C9H C 0.8338(6) 0.7668(6) 0.0762(6) 0.050 Uiso 1 1 d . A . H9HA H 0.8793 0.7753 0.0874 0.075 Uiso 1 1 calc R . . H9HB H 0.8092 0.8052 0.0346 0.075 Uiso 1 1 calc R . . H9HC H 0.8434 0.7185 0.0686 0.075 Uiso 1 1 calc R . . C9I C 0.7206(7) 0.6101(13) -0.0203(6) 0.050 Uiso 0.50 1 d PD A 1 H9IA H 0.7367 0.5816 -0.0530 0.060 Uiso 0.50 1 calc PR A 1 H9IB H 0.6751 0.6005 -0.0035 0.060 Uiso 0.50 1 calc PR A 1 C9J C 0.7068(12) 0.6898(10) -0.0568(12) 0.050 Uiso 0.50 1 d PD A 1 H9JA H 0.6787 0.7019 -0.1005 0.075 Uiso 0.50 1 calc PR A 1 H9JB H 0.7527 0.7014 -0.0653 0.075 Uiso 0.50 1 calc PR A 1 H9JC H 0.6798 0.7186 -0.0286 0.075 Uiso 0.50 1 calc PR A 1 C9I' C 0.7188(8) 0.6152(17) -0.0192(7) 0.050 Uiso 0.50 1 d PD A 2 H9IC H 0.7006 0.5754 -0.0264 0.060 Uiso 0.50 1 calc PR A 2 H9ID H 0.6779 0.6525 -0.0094 0.060 Uiso 0.50 1 calc PR A 2 C9J' C 0.7521(12) 0.6492(12) -0.0810(10) 0.050 Uiso 0.50 1 d PD A 2 H9JD H 0.7157 0.6913 -0.1113 0.075 Uiso 0.50 1 calc PR A 2 H9JE H 0.7710 0.6128 -0.1052 0.075 Uiso 0.50 1 calc PR A 2 H9JF H 0.7914 0.6660 -0.0671 0.075 Uiso 0.50 1 calc PR A 2 C9K C 0.9517(6) 0.4362(6) 0.1727(6) 0.050 Uiso 1 1 d . . . H9KA H 0.9760 0.4211 0.1345 0.060 Uiso 1 1 calc R A . H9KB H 0.9324 0.4905 0.1572 0.060 Uiso 1 1 calc R . . C9L C 1.0071(6) 0.4138(6) 0.2337(6) 0.050 Uiso 1 1 d . A . H9LA H 1.0494 0.4303 0.2184 0.075 Uiso 1 1 calc R . . H9LB H 1.0214 0.3601 0.2534 0.075 Uiso 1 1 calc R . . H9LC H 0.9859 0.4366 0.2684 0.075 Uiso 1 1 calc R . . C9M C 0.9813(13) 0.1180(7) 0.3563(14) 0.050 Uiso 0.50 1 d PD A 1 H9MA H 1.0000 0.0992 0.4051 0.060 Uiso 0.50 1 calc PR A 1 H9MB H 0.9324 0.1120 0.3531 0.060 Uiso 0.50 1 calc PR A 1 C9N C 1.0296(11) 0.0762(12) 0.3156(11) 0.050 Uiso 0.50 1 d PD A 1 H9NA H 1.0357 0.0234 0.3361 0.075 Uiso 0.50 1 calc PR A 1 H9NB H 1.0766 0.0861 0.3157 0.075 Uiso 0.50 1 calc PR A 1 H9NC H 1.0082 0.0917 0.2684 0.075 Uiso 0.50 1 calc PR A 1 C9M' C 0.9649(13) 0.1233(8) 0.3422(14) 0.050 Uiso 0.50 1 d PD A 2 H9M1 H 0.9128 0.1313 0.3320 0.060 Uiso 0.50 1 calc PR A 2 H9M2 H 0.9898 0.1012 0.3079 0.060 Uiso 0.50 1 calc PR A 2 C9N' C 0.9850(12) 0.0645(12) 0.4093(10) 0.050 Uiso 0.50 1 d PD A 2 H9ND H 0.9580 0.0285 0.4120 0.075 Uiso 0.50 1 calc PR A 2 H9NE H 0.9736 0.0864 0.4467 0.075 Uiso 0.50 1 calc PR A 2 H9NF H 1.0367 0.0398 0.4134 0.075 Uiso 0.50 1 calc PR A 2 C9O C 1.0448(9) 0.2534(12) 0.5092(14) 0.050 Uiso 0.50 1 d PD A 1 H9OA H 1.0602 0.2598 0.4622 0.060 Uiso 0.50 1 calc PR A 1 H9OB H 1.0253 0.3025 0.5158 0.060 Uiso 0.50 1 calc PR A 1 C9P C 1.1079(13) 0.2061(12) 0.5626(14) 0.050 Uiso 0.50 1 d PD A 1 H9PA H 1.1496 0.2253 0.5524 0.075 Uiso 0.50 1 calc PR A 1 H9PB H 1.1203 0.1551 0.5612 0.075 Uiso 0.50 1 calc PR A 1 H9PC H 1.0940 0.2076 0.6084 0.075 Uiso 0.50 1 calc PR A 1 C9O' C 1.0512(11) 0.2445(14) 0.5047(14) 0.050 Uiso 0.50 1 d PD A 2 H9OC H 1.0774 0.2267 0.4686 0.060 Uiso 0.50 1 calc PR A 2 H9OD H 1.0299 0.2984 0.4852 0.060 Uiso 0.50 1 calc PR A 2 C9P' C 1.1063(14) 0.2311(13) 0.5643(14) 0.050 Uiso 0.50 1 d PD A 2 H9PD H 1.1317 0.2691 0.5528 0.075 Uiso 0.50 1 calc PR A 2 H9PE H 1.1410 0.1826 0.5724 0.075 Uiso 0.50 1 calc PR A 2 H9PF H 1.0813 0.2330 0.6057 0.075 Uiso 0.50 1 calc PR A 2 C1 C 0.9770(4) 0.2643(5) 0.7567(4) 0.025(2) Uani 1 1 d D . . C2 C 1.0159(5) 0.3098(5) 0.7213(5) 0.035(2) Uani 1 1 d D A . H2A H 1.0331 0.3049 0.6789 0.042 Uiso 1 1 calc R . . C3 C 1.0304(6) 0.3627(5) 0.7470(5) 0.041(3) Uani 1 1 d D . . H3A H 1.0570 0.3942 0.7220 0.050 Uiso 1 1 calc R A . C4 C 1.0067(5) 0.3695(5) 0.8070(5) 0.042(3) Uani 1 1 d D A . H4A H 1.0173 0.4054 0.8248 0.051 Uiso 1 1 calc R . . C5 C 0.9674(6) 0.3250(5) 0.8428(5) 0.040(3) Uani 1 1 d D . . H5A H 0.9505 0.3303 0.8851 0.048 Uiso 1 1 calc R A . C6 C 0.9525(5) 0.2729(5) 0.8178(5) 0.032(2) Uani 1 1 d D A . H6A H 0.9249 0.2424 0.8428 0.038 Uiso 1 1 calc R . . C7 C 0.9035(5) 0.1513(5) 0.7780(5) 0.030(2) Uani 1 1 d . . . C8 C 0.8316(6) 0.1882(6) 0.7775(5) 0.039(2) Uani 1 1 d . A . H8A H 0.8127 0.2368 0.7476 0.047 Uiso 1 1 calc R . . C9 C 0.7869(6) 0.1550(7) 0.8203(6) 0.049(3) Uani 1 1 d . . . H9A H 0.7377 0.1813 0.8191 0.059 Uiso 1 1 calc R A . C10 C 0.8111(6) 0.0874(7) 0.8628(6) 0.050(3) Uani 1 1 d . A . H10A H 0.7796 0.0645 0.8908 0.061 Uiso 1 1 calc R . . C11 C 0.8821(7) 0.0513(6) 0.8655(6) 0.055(3) Uani 1 1 d . . . H11A H 0.9005 0.0041 0.8979 0.066 Uiso 1 1 calc R A . C12 C 0.9285(6) 0.0813(5) 0.8225(5) 0.042(3) Uani 1 1 d . A . H12A H 0.9772 0.0537 0.8237 0.051 Uiso 1 1 calc R . . C13 C 1.0467(5) 0.1267(5) 0.7339(5) 0.031(2) Uani 1 1 d . . . C14 C 1.1001(5) 0.1220(5) 0.7812(5) 0.031(2) Uani 1 1 d . A . H14A H 1.0932 0.1570 0.8059 0.037 Uiso 1 1 calc R . . C15 C 1.1639(5) 0.0659(6) 0.7923(5) 0.035(2) Uani 1 1 d . . . H15A H 1.2008 0.0625 0.8247 0.042 Uiso 1 1 calc R A . C16 C 1.1741(5) 0.0145(5) 0.7561(5) 0.037(2) Uani 1 1 d . A . H16A H 1.2175 -0.0244 0.7644 0.044 Uiso 1 1 calc R . . C17 C 1.1220(5) 0.0202(6) 0.7092(5) 0.039(3) Uani 1 1 d . . . H17A H 1.1291 -0.0145 0.6843 0.047 Uiso 1 1 calc R A . C18 C 1.0587(5) 0.0760(5) 0.6974(5) 0.033(2) Uani 1 1 d . A . H18A H 1.0229 0.0798 0.6637 0.039 Uiso 1 1 calc R . . C19 C 0.6076(5) 0.9481(4) 0.2597(4) 0.0225(19) Uani 1 1 d . . . C20 C 0.5500(6) 0.9836(5) 0.2895(5) 0.032(2) Uani 1 1 d . A . H20A H 0.5036 1.0036 0.2655 0.039 Uiso 1 1 calc R . . C21 C 0.5605(7) 0.9896(5) 0.3543(5) 0.043(3) Uani 1 1 d . . . H21A H 0.5209 1.0137 0.3745 0.052 Uiso 1 1 calc R A . C22 C 0.6276(7) 0.9611(6) 0.3901(5) 0.047(3) Uani 1 1 d . A . H22A H 0.6342 0.9644 0.4349 0.057 Uiso 1 1 calc R . . C23 C 0.6844(5) 0.9280(5) 0.3594(5) 0.031(2) Uani 1 1 d . . . H23A H 0.7313 0.9100 0.3824 0.038 Uiso 1 1 calc R A . C24 C 0.6739(5) 0.9209(5) 0.2957(5) 0.030(2) Uani 1 1 d . A . H24A H 0.7137 0.8964 0.2760 0.036 Uiso 1 1 calc R . . C25 C 0.5042(5) 0.9818(5) 0.1441(5) 0.032(2) Uani 1 1 d . . . C26 C 0.4891(5) 1.0435(5) 0.0870(5) 0.040(3) Uani 1 1 d . A . H26A H 0.5273 1.0589 0.0639 0.048 Uiso 1 1 calc R . . C27 C 0.4197(6) 1.0821(7) 0.0640(7) 0.057(3) Uani 1 1 d . . . H27A H 0.4100 1.1248 0.0254 0.069 Uiso 1 1 calc R A . C28 C 0.3637(6) 1.0602(7) 0.0954(7) 0.055(3) Uani 1 1 d . A . H28A H 0.3155 1.0881 0.0792 0.066 Uiso 1 1 calc R . . C29 C 0.3774(5) 0.9972(6) 0.1509(7) 0.050(3) Uani 1 1 d . . . H29A H 0.3385 0.9808 0.1717 0.060 Uiso 1 1 calc R A . C30 C 0.4474(5) 0.9582(6) 0.1760(6) 0.041(3) Uani 1 1 d . A . H30A H 0.4570 0.9156 0.2147 0.049 Uiso 1 1 calc R . . C31 C 0.6515(4) 0.9804(4) 0.1236(4) 0.0204(19) Uani 1 1 d . . . C32 C 0.6849(5) 0.9557(5) 0.0713(4) 0.029(2) Uani 1 1 d . A . H32A H 0.6796 0.9116 0.0648 0.034 Uiso 1 1 calc R . . C33 C 0.7256(6) 0.9942(5) 0.0289(5) 0.035(2) Uani 1 1 d . . . H33A H 0.7476 0.9769 -0.0070 0.042 Uiso 1 1 calc R A . C34 C 0.7345(5) 1.0577(5) 0.0382(5) 0.032(2) Uani 1 1 d . A . H34A H 0.7634 1.0837 0.0094 0.038 Uiso 1 1 calc R . . C35 C 0.7012(5) 1.0836(5) 0.0898(5) 0.029(2) Uani 1 1 d . . . H35A H 0.7068 1.1277 0.0960 0.034 Uiso 1 1 calc R A . C36 C 0.6599(5) 1.0454(4) 0.1321(4) 0.025(2) Uani 1 1 d . A . H36A H 0.6371 1.0635 0.1673 0.030 Uiso 1 1 calc R . . C37 C 0.9743(5) 0.3189(5) 0.0565(5) 0.033(2) Uani 1 1 d . . . C38 C 1.0320(5) 0.3438(5) 0.0288(5) 0.036(2) Uani 1 1 d . A . H38A H 1.0798 0.3152 0.0455 0.043 Uiso 1 1 calc R . . C39 C 1.0201(6) 0.4099(6) -0.0227(5) 0.045(3) Uani 1 1 d . . . H39A H 1.0598 0.4267 -0.0406 0.054 Uiso 1 1 calc R A . C40 C 0.9501(6) 0.4522(6) -0.0486(5) 0.040(3) Uani 1 1 d . A . H40A H 0.9419 0.4980 -0.0833 0.048 Uiso 1 1 calc R . . C41 C 0.8917(6) 0.4258(5) -0.0223(5) 0.039(3) Uani 1 1 d . . . H41A H 0.8439 0.4533 -0.0404 0.047 Uiso 1 1 calc R A . C42 C 0.9033(5) 0.3624(6) 0.0276(5) 0.036(2) Uani 1 1 d . A . H42A H 0.8633 0.3456 0.0446 0.043 Uiso 1 1 calc R . . C43 C 1.1122(5) 0.2316(6) 0.1852(7) 0.0648(15) Uani 1 1 d D A . H43 H 1.0876 0.2773 0.1919 0.078 Uiso 1 1 calc R . . C44 C 1.1837(5) 0.2000(6) 0.2070(7) 0.0648(15) Uani 1 1 d D . . H44 H 1.2088 0.2252 0.2272 0.078 Uiso 1 1 calc R . . C45 C 1.2198(6) 0.1319(6) 0.2001(7) 0.0648(15) Uani 1 1 d D . . H45 H 1.2697 0.1108 0.2139 0.078 Uiso 1 1 calc R . . C46 C 1.1823(5) 0.0966(6) 0.1734(7) 0.0648(15) Uani 1 1 d D . . H46 H 1.2054 0.0484 0.1714 0.078 Uiso 1 1 calc R . . C47 C 1.1115(5) 0.1284(6) 0.1490(7) 0.0648(15) Uani 1 1 d D A . H47 H 1.0868 0.1030 0.1288 0.078 Uiso 1 1 calc R . . C48 C 1.0761(5) 0.1969(6) 0.1537(7) 0.0648(15) Uani 1 1 d D . . C49 C 0.9590(5) 0.1737(5) 0.0877(5) 0.028(2) Uani 1 1 d . . . C50 C 0.9792(5) 0.1735(5) 0.0217(5) 0.036(2) Uani 1 1 d . A . H50A H 1.0031 0.2077 -0.0033 0.043 Uiso 1 1 calc R . . C51 C 0.9637(6) 0.1228(5) -0.0064(5) 0.040(3) Uani 1 1 d . . . H51A H 0.9755 0.1233 -0.0516 0.048 Uiso 1 1 calc R A . C52 C 0.9320(6) 0.0726(5) 0.0303(5) 0.041(3) Uani 1 1 d . A . H52A H 0.9237 0.0367 0.0112 0.049 Uiso 1 1 calc R . . C53 C 0.9116(5) 0.0722(5) 0.0943(5) 0.032(2) Uani 1 1 d . . . H53A H 0.8879 0.0373 0.1184 0.038 Uiso 1 1 calc R A . C54 C 0.9251(5) 0.1221(5) 0.1241(5) 0.028(2) Uani 1 1 d . A . H54A H 0.9115 0.1214 0.1689 0.034 Uiso 1 1 calc R . . C55 C 0.6628(12) 0.9737(12) 0.6127(11) 0.142(8) Uani 1 1 d . . . H55A H 0.6355 1.0259 0.5977 0.213 Uiso 1 1 calc R . . H55B H 0.6780 0.9588 0.6617 0.213 Uiso 1 1 calc R . . H55C H 0.6324 0.9440 0.6047 0.213 Uiso 1 1 calc R . . C56 C 0.7254(9) 0.9627(10) 0.5746(9) 0.077(4) Uani 1 1 d . . . C57 C 0.7768(15) 0.9019(10) 0.5935(11) 0.140(10) Uani 1 1 d . . . H57A H 0.7701 0.8605 0.6276 0.168 Uiso 1 1 calc R . . C58 C 0.8438(12) 0.8973(9) 0.5630(11) 0.115(7) Uani 1 1 d . . . H58A H 0.8857 0.8584 0.5835 0.138 Uiso 1 1 calc R . . C59 C 0.8458(11) 0.9513(12) 0.5025(11) 0.132(8) Uani 1 1 d . . . H59A H 0.8859 0.9466 0.4756 0.159 Uiso 1 1 calc R . . C60 C 0.7906(11) 1.0075(10) 0.4850(10) 0.101(6) Uani 1 1 d . . . H60A H 0.7917 1.0455 0.4444 0.121 Uiso 1 1 calc R . . C61 C 0.7311(11) 1.0175(8) 0.5194(8) 0.093(6) Uani 1 1 d . . . H61A H 0.6937 1.0624 0.5049 0.112 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1A 0.068(3) 0.129(7) 0.077(3) -0.069(4) 0.040(3) -0.075(5) S1A' 0.068(3) 0.129(7) 0.077(3) -0.069(4) 0.040(3) -0.075(5) In21 0.0340(4) 0.0459(4) 0.0431(5) -0.0273(4) 0.0167(3) -0.0252(3) S3A 0.0399(15) 0.0361(14) 0.0408(15) -0.0194(12) 0.0191(12) -0.0237(12) S3B 0.0256(13) 0.0465(15) 0.0299(14) -0.0127(12) 0.0042(11) -0.0142(11) S3C 0.0386(15) 0.0437(15) 0.0437(16) -0.0270(13) 0.0162(12) -0.0250(12) Cu41 0.0336(7) 0.0274(6) 0.0305(7) -0.0134(5) 0.0124(5) -0.0157(5) Cu42 0.0267(6) 0.0373(7) 0.0259(6) -0.0150(5) 0.0038(5) -0.0127(5) Cu43 0.0360(7) 0.0462(7) 0.0373(7) -0.0266(6) 0.0150(6) -0.0211(6) S5A 0.0379(14) 0.0235(12) 0.0277(13) -0.0081(10) 0.0148(11) -0.0133(10) S5B 0.0267(12) 0.0244(11) 0.0198(12) -0.0110(9) 0.0079(9) -0.0110(10) S5C 0.0217(12) 0.0318(13) 0.0531(17) -0.0221(12) 0.0059(11) -0.0060(10) S5E 0.0236(12) 0.0382(13) 0.0254(13) -0.0183(11) 0.0027(10) -0.0083(10) S5F 0.0324(13) 0.0423(14) 0.0363(15) -0.0265(12) 0.0118(11) -0.0186(11) S5G 0.0319(13) 0.0252(12) 0.0291(13) -0.0149(10) 0.0116(10) -0.0141(10) In61 0.0309(4) 0.0200(3) 0.0201(3) -0.0033(3) 0.0038(3) -0.0075(3) Cu62 0.0261(6) 0.0202(5) 0.0212(6) -0.0070(5) 0.0036(5) -0.0090(5) In63 0.0213(3) 0.0162(3) 0.0215(3) -0.0073(3) 0.0015(3) -0.0038(2) In64 0.0244(3) 0.0171(3) 0.0213(3) -0.0079(3) 0.0054(3) -0.0053(3) In65 0.0278(4) 0.0236(3) 0.0287(4) -0.0138(3) 0.0103(3) -0.0101(3) In66 0.0262(3) 0.0166(3) 0.0223(3) -0.0073(3) 0.0073(3) -0.0085(3) S7A 0.0375(14) 0.0359(14) 0.0246(13) 0.0000(11) 0.0005(11) -0.0102(12) S7B 0.0295(12) 0.0216(11) 0.0227(12) -0.0071(9) 0.0015(10) -0.0042(10) S7C 0.0245(12) 0.0189(11) 0.0209(12) -0.0061(9) 0.0034(9) -0.0075(9) S7D 0.0257(12) 0.0186(11) 0.0194(12) -0.0065(9) 0.0031(9) -0.0040(9) S7E 0.0247(12) 0.0192(11) 0.0213(12) -0.0072(9) 0.0026(9) -0.0037(9) S7F 0.0290(12) 0.0243(12) 0.0222(12) -0.0090(10) 0.0072(10) -0.0064(10) S7G 0.0403(15) 0.0254(12) 0.0380(15) -0.0165(11) 0.0145(12) -0.0084(11) S7H 0.0275(12) 0.0225(11) 0.0290(13) -0.0105(10) 0.0095(10) -0.0094(10) S7I 0.0377(14) 0.0185(11) 0.0228(13) -0.0031(9) 0.0055(10) -0.0037(10) S7J 0.0265(12) 0.0181(11) 0.0204(12) -0.0064(9) 0.0060(9) -0.0077(9) Cu81 0.0302(6) 0.0328(6) 0.0210(6) -0.0052(5) -0.0038(5) -0.0012(5) In82 0.0274(4) 0.0223(3) 0.0192(3) -0.0040(3) 0.0002(3) -0.0042(3) In83 0.0258(3) 0.0159(3) 0.0186(3) -0.0046(2) 0.0023(3) -0.0069(3) Cu84 0.0273(6) 0.0151(5) 0.0291(6) -0.0065(5) 0.0048(5) -0.0072(5) In85 0.0255(3) 0.0146(3) 0.0195(3) -0.0049(2) 0.0050(3) -0.0048(3) Cu86 0.0317(6) 0.0257(6) 0.0298(7) -0.0056(5) -0.0015(5) -0.0059(5) Cu87 0.0252(6) 0.0176(5) 0.0273(6) -0.0072(5) 0.0069(5) -0.0059(5) In88 0.0276(4) 0.0283(4) 0.0226(4) -0.0063(3) 0.0032(3) -0.0019(3) Cu89 0.0272(6) 0.0200(5) 0.0239(6) -0.0070(5) 0.0065(5) -0.0065(5) P9A 0.0282(13) 0.0253(12) 0.0218(13) -0.0066(10) -0.0017(10) -0.0015(10) S9B 0.0342(14) 0.0291(13) 0.0253(13) -0.0066(10) -0.0037(11) -0.0018(11) S9C 0.0335(13) 0.0270(12) 0.0236(13) -0.0080(10) -0.0014(10) -0.0109(10) S9D 0.0315(13) 0.0197(11) 0.0219(12) -0.0064(9) 0.0067(10) -0.0095(10) P9E 0.0243(12) 0.0152(11) 0.0301(14) -0.0072(10) 0.0022(10) -0.0059(9) S9F 0.0279(12) 0.0165(11) 0.0271(13) -0.0037(9) 0.0055(10) -0.0048(9) S9G 0.0254(12) 0.0232(11) 0.0219(12) -0.0046(9) 0.0041(10) -0.0025(9) S9H 0.0242(11) 0.0181(11) 0.0211(12) -0.0047(9) 0.0047(9) -0.0058(9) P9I 0.0249(13) 0.0234(12) 0.0351(15) -0.0133(11) 0.0107(11) -0.0062(10) S9J 0.0321(14) 0.0341(13) 0.0272(14) -0.0050(11) 0.0053(11) 0.0011(11) S9K 0.0316(14) 0.0360(14) 0.0278(14) -0.0088(11) -0.0011(11) 0.0020(11) S9L 0.0246(12) 0.0286(12) 0.0247(13) -0.0052(10) 0.0035(10) -0.0058(10) S9M 0.0254(12) 0.0183(11) 0.0228(12) -0.0051(9) 0.0040(9) -0.0068(9) C1 0.019(5) 0.029(5) 0.028(5) -0.009(4) 0.004(4) -0.007(4) C2 0.037(6) 0.045(6) 0.023(5) -0.012(5) 0.006(4) -0.011(5) C3 0.051(7) 0.038(6) 0.042(7) -0.008(5) 0.002(5) -0.027(5) C4 0.049(7) 0.027(5) 0.048(7) -0.006(5) 0.003(6) -0.012(5) C5 0.056(7) 0.040(6) 0.034(6) -0.020(5) 0.018(5) -0.020(5) C6 0.038(6) 0.019(5) 0.043(6) -0.012(4) 0.013(5) -0.012(4) C7 0.040(6) 0.028(5) 0.025(5) -0.005(4) 0.000(4) -0.017(5) C8 0.045(6) 0.037(6) 0.030(6) -0.008(5) 0.001(5) -0.006(5) C9 0.050(7) 0.064(8) 0.042(7) -0.022(6) 0.010(6) -0.022(6) C10 0.048(7) 0.062(8) 0.048(8) -0.015(6) 0.012(6) -0.026(6) C11 0.093(10) 0.036(6) 0.031(7) 0.008(5) 0.005(6) -0.030(7) C12 0.059(7) 0.027(5) 0.035(6) -0.004(5) 0.001(5) -0.006(5) C13 0.037(6) 0.021(5) 0.026(5) -0.004(4) 0.003(4) 0.005(4) C14 0.020(5) 0.037(6) 0.040(6) -0.024(5) 0.002(4) -0.004(4) C15 0.025(5) 0.048(6) 0.030(6) -0.011(5) -0.003(4) -0.008(5) C16 0.026(5) 0.033(6) 0.049(7) -0.018(5) 0.008(5) 0.002(4) C17 0.040(6) 0.037(6) 0.040(6) -0.020(5) 0.007(5) -0.003(5) C18 0.036(6) 0.035(6) 0.024(5) -0.013(4) -0.007(4) -0.002(5) C19 0.035(5) 0.011(4) 0.022(5) -0.002(4) 0.005(4) -0.010(4) C20 0.046(6) 0.022(5) 0.026(5) -0.008(4) 0.002(5) -0.006(4) C21 0.066(8) 0.032(6) 0.034(6) -0.009(5) 0.021(6) -0.019(6) C22 0.080(9) 0.042(6) 0.024(6) -0.005(5) 0.011(6) -0.031(6) C23 0.039(6) 0.023(5) 0.028(6) 0.000(4) -0.010(5) -0.011(4) C24 0.039(6) 0.020(5) 0.029(6) -0.002(4) 0.003(4) -0.011(4) C25 0.027(5) 0.024(5) 0.046(6) -0.022(5) -0.007(5) 0.002(4) C26 0.034(6) 0.030(5) 0.044(7) -0.007(5) -0.013(5) 0.005(5) C27 0.042(7) 0.057(8) 0.061(9) -0.014(7) -0.016(6) 0.000(6) C28 0.040(7) 0.053(8) 0.067(9) -0.026(7) -0.018(6) 0.005(6) C29 0.024(6) 0.053(7) 0.089(10) -0.049(7) 0.005(6) -0.008(5) C30 0.032(6) 0.032(6) 0.073(8) -0.031(6) 0.013(5) -0.016(5) C31 0.024(5) 0.016(4) 0.020(5) -0.001(4) -0.002(4) -0.010(4) C32 0.044(6) 0.021(5) 0.022(5) -0.006(4) -0.002(4) -0.010(4) C33 0.054(7) 0.026(5) 0.030(6) -0.010(4) 0.017(5) -0.018(5) C34 0.036(6) 0.024(5) 0.028(6) 0.004(4) -0.001(4) -0.010(4) C35 0.046(6) 0.013(4) 0.027(5) -0.006(4) 0.000(4) -0.009(4) C36 0.036(5) 0.013(4) 0.024(5) -0.007(4) -0.001(4) -0.002(4) C37 0.043(6) 0.033(5) 0.032(6) -0.020(5) 0.017(5) -0.015(5) C38 0.037(6) 0.040(6) 0.043(6) -0.023(5) 0.012(5) -0.018(5) C39 0.053(7) 0.048(7) 0.041(7) -0.013(5) 0.027(6) -0.029(6) C40 0.053(7) 0.031(6) 0.038(6) -0.011(5) 0.014(5) -0.016(5) C41 0.053(7) 0.030(6) 0.031(6) -0.018(5) 0.002(5) 0.005(5) C42 0.040(6) 0.043(6) 0.036(6) -0.019(5) 0.017(5) -0.024(5) C43 0.040(3) 0.065(4) 0.100(4) -0.045(3) 0.000(3) -0.010(3) C44 0.040(3) 0.065(4) 0.100(4) -0.045(3) 0.000(3) -0.010(3) C45 0.040(3) 0.065(4) 0.100(4) -0.045(3) 0.000(3) -0.010(3) C46 0.040(3) 0.065(4) 0.100(4) -0.045(3) 0.000(3) -0.010(3) C47 0.040(3) 0.065(4) 0.100(4) -0.045(3) 0.000(3) -0.010(3) C48 0.040(3) 0.065(4) 0.100(4) -0.045(3) 0.000(3) -0.010(3) C49 0.033(5) 0.026(5) 0.028(5) -0.009(4) 0.006(4) -0.010(4) C50 0.044(6) 0.024(5) 0.041(6) -0.012(5) 0.009(5) -0.009(5) C51 0.055(7) 0.028(5) 0.040(6) -0.014(5) 0.016(5) -0.009(5) C52 0.056(7) 0.025(5) 0.042(7) -0.014(5) 0.002(5) -0.009(5) C53 0.034(6) 0.016(4) 0.043(6) -0.006(4) 0.007(5) -0.006(4) C54 0.030(5) 0.024(5) 0.029(5) -0.007(4) 0.002(4) -0.007(4) C55 0.133(19) 0.15(2) 0.15(2) -0.031(17) -0.004(17) -0.064(16) C56 0.069(10) 0.088(12) 0.086(12) -0.044(11) 0.008(9) -0.020(9) C57 0.22(3) 0.058(12) 0.136(19) -0.022(12) 0.086(19) -0.042(15) C58 0.152(19) 0.061(11) 0.098(15) -0.026(11) -0.055(14) 0.030(12) C59 0.105(15) 0.133(18) 0.098(16) -0.003(14) -0.030(12) 0.032(14) C60 0.117(16) 0.082(13) 0.090(14) -0.024(11) -0.012(12) -0.007(12) C61 0.136(16) 0.054(9) 0.058(10) -0.020(8) -0.026(10) 0.030(10) _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 S1A C1A 1.796(15) . ? S1A In21 2.419(3) . ? S1A' C1A' 1.796(15) . ? S1A' In21 2.419(3) . ? In21 S3A 2.442(3) . ? In21 S3B 2.458(3) . ? In21 S3C 2.475(3) . ? S3A C3A 1.833(11) . ? S3A Cu41 2.332(3) . ? S3B C3C' 1.849(12) . ? S3B C3C 1.849(12) . ? S3B Cu42 2.326(3) . ? S3C C3E 1.834(11) . ? S3C Cu43 2.318(3) . ? Cu41 S5B 2.272(2) . ? Cu41 S5G 2.310(2) . ? Cu41 S5A 2.346(3) . ? Cu42 S5B 2.298(3) . ? Cu42 S5C 2.346(3) . ? Cu42 S5E 2.359(2) . ? Cu43 S5F 2.302(3) . ? Cu43 S5G 2.303(3) . ? Cu43 S5E 2.317(3) . ? S5A C5A 1.844(11) . ? S5A In61 2.441(2) . ? S5B C5C 1.849(11) . ? S5B Cu62 2.292(2) . ? S5C C5E 1.863(14) . ? S5C C5E' 1.863(14) . ? S5C In63 2.444(2) . ? S5E C5G 1.861(13) . ? S5E C5G' 1.861(13) . ? S5E In64 2.467(2) . ? S5F C5I 1.832(11) . ? S5F In65 2.480(2) . ? S5G C5K 1.828(11) . ? S5G In66 2.482(2) . ? In61 S7B 2.429(2) . ? In61 S7A 2.448(3) . ? In61 S7I 2.508(2) . ? Cu62 S7J 2.327(2) . ? Cu62 S7B 2.369(2) . ? Cu62 S7C 2.377(2) . ? In63 S7C 2.430(2) . ? In63 S7D 2.467(2) . ? In63 S7E 2.500(2) . ? In64 S7F 2.433(2) . ? In64 S7J 2.443(2) . ? In64 S7E 2.509(2) . ? In65 S7G 2.426(2) . ? In65 S7H 2.456(2) . ? In65 S7F 2.482(2) . ? In66 S7H 2.427(2) . ? In66 S7J 2.447(2) . ? In66 S7I 2.493(2) . ? S7A C7A 1.874(11) . ? S7A Cu81 2.332(3) . ? S7B In82 2.423(2) . ? S7C In83 2.423(2) . ? S7D C7C 1.843(11) . ? S7D Cu84 2.334(2) . ? S7E In85 2.494(2) . ? S7F Cu86 2.263(3) . ? S7G C7E 1.835(11) . ? S7G C7E' 1.835(11) . ? S7H Cu87 2.361(2) . ? S7I In88 2.500(3) . ? S7J Cu89 2.340(2) . ? Cu81 P9A 2.272(3) . ? Cu81 S9B 2.332(3) . ? Cu81 S9K 2.355(3) . ? In82 S9L 2.424(2) . ? In82 S9B 2.461(2) . ? In82 S9C 2.527(2) . ? In83 S9M 2.436(2) . ? In83 S9D 2.456(2) . ? In83 S9C 2.528(2) . ? Cu84 P9E 2.283(2) . ? Cu84 S9D 2.343(3) . ? Cu84 S9F 2.353(2) . ? In85 S9M 2.430(2) . ? In85 S9G 2.460(2) . ? In85 S9F 2.469(2) . ? Cu86 S9H 2.223(2) . ? Cu86 S9G 2.285(2) . ? Cu87 P9I 2.257(3) . ? Cu87 S9H 2.318(2) . ? Cu87 S9J 2.387(3) . ? In88 S9L 2.424(2) . ? In88 S9J 2.450(2) . ? In88 S9K 2.474(3) . ? Cu89 S9H 2.290(2) . ? Cu89 S9M 2.350(2) . ? Cu89 S9L 2.353(3) . ? P9A C13 1.829(9) . ? P9A C1 1.839(8) . ? P9A C7 1.841(9) . ? S9B C9A' 1.838(13) . ? S9B C9A 1.838(13) . ? S9C C9C 1.870(11) . ? S9C C9C' 1.870(11) . ? S9D C9E 1.848(11) . ? P9E C31 1.832(8) . ? P9E C19 1.835(9) . ? P9E C25 1.855(9) . ? S9F C9G 1.848(11) . ? S9G C9I 1.849(11) . ? S9G C9I' 1.849(11) . ? S9H C9K 1.820(11) . ? P9I C48 1.820(10) . ? P9I C37 1.830(10) . ? P9I C49 1.832(9) . ? S9J C9M 1.828(12) . ? S9J C9M' 1.828(12) . ? S9K C9O' 1.850(11) . ? S9K C9O 1.850(11) . ? C1A C1B 1.39(2) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C1B H1BA 0.9800 . ? C1B H1BB 0.9800 . ? C1B H1BC 0.9800 . ? C1A' C1B' 1.39(2) . ? C1A' H1AC 0.9900 . ? C1A' H1AD 0.9900 . ? C1B' H1BD 0.9800 . ? C1B' H1BE 0.9800 . ? C1B' H1BF 0.9800 . ? C3A C3B 1.476(8) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C3B H3BA 0.9800 . ? C3B H3BB 0.9800 . ? C3B H3BC 0.9800 . ? C3C C3D 1.499(17) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C3D H3DA 0.9800 . ? C3D H3DB 0.9800 . ? C3D H3DC 0.9800 . ? C3C' C3D' 1.499(17) . ? C3C' H3CC 0.9900 . ? C3C' H3CD 0.9900 . ? C3D' H3DD 0.9800 . ? C3D' H3DE 0.9800 . ? C3D' H3DF 0.9800 . ? C3E C3F 1.516(16) . ? C3E H3EA 0.9900 . ? C3E H3EB 0.9900 . ? C3F H3FA 0.9800 . ? C3F H3FB 0.9800 . ? C3F H3FC 0.9800 . ? C3F' H3FD 0.9800 . ? C3F' H3FE 0.9800 . ? C3F' H3FF 0.9800 . ? C5A C5B 1.476(15) . ? C5A H5AA 0.9900 . ? C5A H5AB 0.9900 . ? C5B H5BA 0.9800 . ? C5B H5BB 0.9800 . ? C5B H5BC 0.9800 . ? C5C C5D 1.494(15) . ? C5C H5CA 0.9900 . ? C5C H5CB 0.9900 . ? C5D H5DA 0.9800 . ? C5D H5DB 0.9800 . ? C5D H5DC 0.9800 . ? C5E C5F 1.430(19) . ? C5E H5EA 0.9900 . ? C5E H5EB 0.9900 . ? C5F H5FA 0.9800 . ? C5F H5FB 0.9800 . ? C5F H5FC 0.9800 . ? C5E' C5F' 1.430(19) . ? C5E' H5E1 0.9900 . ? C5E' H5E2 0.9900 . ? C5F' H5FD 0.9800 . ? C5F' H5FE 0.9800 . ? C5F' H5FF 0.9800 . ? C5G C5H 1.475(18) . ? C5G H5GA 0.9900 . ? C5G H5GB 0.9900 . ? C5H H5HA 0.9800 . ? C5H H5HB 0.9800 . ? C5H H5HC 0.9800 . ? C5G' C5H' 1.475(18) . ? C5G' H5G1 0.9900 . ? C5G' H5G2 0.9900 . ? C5H' H5HD 0.9800 . ? C5H' H5HE 0.9800 . ? C5H' H5HF 0.9800 . ? C5I C5J 1.511(15) . ? C5I H5IA 0.9900 . ? C5I H5IB 0.9900 . ? C5J H5JA 0.9800 . ? C5J H5JB 0.9800 . ? C5J H5JC 0.9800 . ? C5K C5L 1.446(15) . ? C5K H5KA 0.9900 . ? C5K H5KB 0.9900 . ? C5L H5LA 0.9800 . ? C5L H5LB 0.9800 . ? C5L H5LC 0.9800 . ? C7A C7B 1.472(8) . ? C7A H7AA 0.9900 . ? C7A H7AB 0.9900 . ? C7B H7BA 0.9800 . ? C7B H7BB 0.9800 . ? C7B H7BC 0.9800 . ? C7C C7D 1.465(15) . ? C7C H7CA 0.9900 . ? C7C H7CB 0.9900 . ? C7D H7DA 0.9800 . ? C7D H7DB 0.9800 . ? C7D H7DC 0.9800 . ? C7E C7F 1.498(17) . ? C7E H7EA 0.9900 . ? C7E H7EB 0.9900 . ? C7F H7FA 0.9800 . ? C7F H7FB 0.9800 . ? C7F H7FC 0.9800 . ? C7E' C7F' 1.498(17) . ? C7E' H7EC 0.9900 . ? C7E' H7ED 0.9900 . ? C7F' H7FD 0.9800 . ? C7F' H7FE 0.9800 . ? C7F' H7FF 0.9800 . ? C9A C9B 1.46(2) . ? C9A H9AA 0.9900 . ? C9A H9AB 0.9900 . ? C9B H9BA 0.9800 . ? C9B H9BB 0.9800 . ? C9B H9BC 0.9800 . ? C9A' C9B' 1.46(2) . ? C9A' H9AC 0.9900 . ? C9A' H9AD 0.9900 . ? C9B' H9BD 0.9800 . ? C9B' H9BE 0.9800 . ? C9B' H9BF 0.9800 . ? C9C C9D 1.350(18) . ? C9C H9C1 0.9900 . ? C9C H9C2 0.9900 . ? C9D H9DA 0.9800 . ? C9D H9DB 0.9800 . ? C9D H9DC 0.9800 . ? C9C' C9D' 1.350(18) . ? C9C' H9CB 0.9900 . ? C9C' H9CC 0.9900 . ? C9D' H9DD 0.9800 . ? C9D' H9DE 0.9800 . ? C9D' H9DF 0.9800 . ? C9E C9F 1.482(15) . ? C9E H9EA 0.9900 . ? C9E H9EB 0.9900 . ? C9F H9FA 0.9800 . ? C9F H9FB 0.9800 . ? C9F H9FC 0.9800 . ? C9G C9H 1.511(15) . ? C9G H9GA 0.9900 . ? C9G H9GB 0.9900 . ? C9H H9HA 0.9800 . ? C9H H9HB 0.9800 . ? C9H H9HC 0.9800 . ? C9I C9J 1.486(19) . ? C9I H9IA 0.9900 . ? C9I H9IB 0.9900 . ? C9J H9JA 0.9800 . ? C9J H9JB 0.9800 . ? C9J H9JC 0.9800 . ? C9I' C9J' 1.486(19) . ? C9I' H9IC 0.9900 . ? C9I' H9ID 0.9900 . ? C9J' H9JD 0.9800 . ? C9J' H9JE 0.9800 . ? C9J' H9JF 0.9800 . ? C9K C9L 1.527(15) . ? C9K H9KA 0.9900 . ? C9K H9KB 0.9900 . ? C9L H9LA 0.9800 . ? C9L H9LB 0.9800 . ? C9L H9LC 0.9800 . ? C9M C9N 1.49(2) . ? C9M H9MA 0.9900 . ? C9M H9MB 0.9900 . ? C9N H9NA 0.9800 . ? C9N H9NB 0.9800 . ? C9N H9NC 0.9800 . ? C9M' C9N' 1.49(2) . ? C9M' H9M1 0.9900 . ? C9M' H9M2 0.9900 . ? C9N' H9ND 0.9800 . ? C9N' H9NE 0.9800 . ? C9N' H9NF 0.9800 . ? C9O C9P 1.536(16) . ? C9O H9OA 0.9900 . ? C9O H9OB 0.9900 . ? C9P H9PA 0.9800 . ? C9P H9PB 0.9800 . ? C9P H9PC 0.9800 . ? C9O' C9P' 1.536(16) . ? C9O' H9OC 0.9900 . ? C9O' H9OD 0.9900 . ? C9P' H9PD 0.9800 . ? C9P' H9PE 0.9800 . ? C9P' H9PF 0.9800 . ? C1 C2 1.375(10) . ? C1 C6 1.375(10) . ? C2 C3 1.387(11) . ? C2 H2A 0.9500 . ? C3 C4 1.341(11) . ? C3 H3A 0.9500 . ? C4 C5 1.370(11) . ? C4 H4A 0.9500 . ? C5 C6 1.368(10) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C12 1.377(13) . ? C7 C8 1.385(13) . ? C8 C9 1.385(14) . ? C8 H8A 0.9500 . ? C9 C10 1.325(16) . ? C9 H9A 0.9500 . ? C10 C11 1.361(16) . ? C10 H10A 0.9500 . ? C11 C12 1.382(15) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.385(13) . ? C13 C18 1.386(12) . ? C14 C15 1.387(12) . ? C14 H14A 0.9500 . ? C15 C16 1.395(13) . ? C15 H15A 0.9500 . ? C16 C17 1.353(14) . ? C16 H16A 0.9500 . ? C17 C18 1.376(13) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C24 1.371(12) . ? C19 C20 1.389(12) . ? C20 C21 1.383(14) . ? C20 H20A 0.9500 . ? C21 C22 1.383(16) . ? C21 H21A 0.9500 . ? C22 C23 1.369(14) . ? C22 H22A 0.9500 . ? C23 C24 1.372(13) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C26 1.388(14) . ? C25 C30 1.396(13) . ? C26 C27 1.360(14) . ? C26 H26A 0.9500 . ? C27 C28 1.366(17) . ? C27 H27A 0.9500 . ? C28 C29 1.385(17) . ? C28 H28A 0.9500 . ? C29 C30 1.381(14) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C31 C32 1.390(12) . ? C31 C36 1.398(11) . ? C32 C33 1.376(12) . ? C32 H32A 0.9500 . ? C33 C34 1.379(12) . ? C33 H33A 0.9500 . ? C34 C35 1.387(13) . ? C34 H34A 0.9500 . ? C35 C36 1.380(12) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? C37 C38 1.394(13) . ? C37 C42 1.431(14) . ? C38 C39 1.384(14) . ? C38 H38A 0.9500 . ? C39 C40 1.396(15) . ? C39 H39A 0.9500 . ? C40 C41 1.413(14) . ? C40 H40A 0.9500 . ? C41 C42 1.332(13) . ? C41 H41A 0.9500 . ? C42 H42A 0.9500 . ? C43 C44 1.370(11) . ? C43 C48 1.373(11) . ? C43 H43 0.9500 . ? C44 C45 1.388(11) . ? C44 H44 0.9500 . ? C45 C46 1.343(12) . ? C45 H45 0.9500 . ? C46 C47 1.371(11) . ? C46 H46 0.9500 . ? C47 C48 1.374(11) . ? C47 H47 0.9500 . ? C49 C54 1.393(12) . ? C49 C50 1.407(13) . ? C50 C51 1.385(13) . ? C50 H50A 0.9500 . ? C51 C52 1.350(14) . ? C51 H51A 0.9500 . ? C52 C53 1.365(14) . ? C52 H52A 0.9500 . ? C53 C54 1.379(12) . ? C53 H53A 0.9500 . ? C54 H54A 0.9500 . ? C55 C56 1.44(2) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C57 1.29(2) . ? C56 C61 1.35(2) . ? C57 C58 1.43(3) . ? C57 H57A 0.9500 . ? C58 C59 1.39(3) . ? C58 H58A 0.9500 . ? C59 C60 1.28(2) . ? C59 H59A 0.9500 . ? C60 C61 1.35(2) . ? C60 H60A 0.9500 . ? C61 H61A 0.9500 . ? 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 C1A S1A In21 103.7(8) . . ? C1A' S1A' In21 100.9(8) . . ? S1A In21 S1A' 4.7(17) . . ? S1A In21 S3A 108.8(6) . . ? S1A' In21 S3A 105.7(6) . . ? S1A In21 S3B 110.8(8) . . ? S1A' In21 S3B 115.4(8) . . ? S3A In21 S3B 110.31(8) . . ? S1A In21 S3C 109.0(2) . . ? S1A' In21 S3C 107.8(2) . . ? S3A In21 S3C 113.32(9) . . ? S3B In21 S3C 104.51(9) . . ? C3A S3A Cu41 116.1(4) . . ? C3A S3A In21 99.1(3) . . ? Cu41 S3A In21 106.36(10) . . ? C3C' S3B Cu42 115.5(7) . . ? C3C S3B Cu42 111.3(6) . . ? C3C' S3B In21 104.5(8) . . ? C3C S3B In21 93.8(8) . . ? Cu42 S3B In21 105.67(10) . . ? C3E S3C Cu43 104.6(4) . . ? C3E S3C In21 107.1(4) . . ? Cu43 S3C In21 109.46(10) . . ? S5B Cu41 S5G 108.88(9) . . ? S5B Cu41 S3A 108.94(10) . . ? S5G Cu41 S3A 112.06(9) . . ? S5B Cu41 S5A 120.77(9) . . ? S5G Cu41 S5A 104.92(9) . . ? S3A Cu41 S5A 101.09(10) . . ? S5B Cu42 S3B 111.01(9) . . ? S5B Cu42 S5C 120.95(9) . . ? S3B Cu42 S5C 106.51(10) . . ? S5B Cu42 S5E 102.82(9) . . ? S3B Cu42 S5E 111.70(9) . . ? S5C Cu42 S5E 103.53(10) . . ? S5F Cu43 S5G 106.75(10) . . ? S5F Cu43 S5E 119.23(10) . . ? S5G Cu43 S5E 106.04(9) . . ? S5F Cu43 S3C 107.40(9) . . ? S5G Cu43 S3C 114.99(10) . . ? S5E Cu43 S3C 102.83(10) . . ? C5A S5A Cu41 104.1(4) . . ? C5A S5A In61 105.0(4) . . ? Cu41 S5A In61 103.65(9) . . ? C5C S5B Cu41 109.2(4) . . ? C5C S5B Cu62 102.5(4) . . ? Cu41 S5B Cu62 107.93(10) . . ? C5C S5B Cu42 110.8(4) . . ? Cu41 S5B Cu42 114.23(10) . . ? Cu62 S5B Cu42 111.42(9) . . ? C5E S5C Cu42 119.8(7) . . ? C5E' S5C Cu42 107.7(8) . . ? C5E S5C In63 105.6(8) . . ? C5E' S5C In63 93.6(6) . . ? Cu42 S5C In63 106.05(10) . . ? C5G S5E Cu43 95.6(5) . . ? C5G' S5E Cu43 112.0(8) . . ? C5G S5E Cu42 115.2(7) . . ? C5G' S5E Cu42 112.3(8) . . ? Cu43 S5E Cu42 114.88(11) . . ? C5G S5E In64 108.3(8) . . ? C5G' S5E In64 94.8(6) . . ? Cu43 S5E In64 106.65(9) . . ? Cu42 S5E In64 114.32(9) . . ? C5I S5F Cu43 113.9(4) . . ? C5I S5F In65 98.5(4) . . ? Cu43 S5F In65 109.62(9) . . ? C5K S5G Cu43 114.2(4) . . ? C5K S5G Cu41 106.9(4) . . ? Cu43 S5G Cu41 111.39(10) . . ? C5K S5G In66 102.8(4) . . ? Cu43 S5G In66 108.21(9) . . ? Cu41 S5G In66 113.19(9) . . ? S7B In61 S5A 113.34(8) . . ? S7B In61 S7A 108.00(8) . . ? S5A In61 S7A 110.97(8) . . ? S7B In61 S7I 117.60(8) . . ? S5A In61 S7I 101.98(8) . . ? S7A In61 S7I 104.54(9) . . ? S5B Cu62 S7J 114.60(8) . . ? S5B Cu62 S7B 109.01(9) . . ? S7J Cu62 S7B 110.46(9) . . ? S5B Cu62 S7C 108.19(8) . . ? S7J Cu62 S7C 110.05(8) . . ? S7B Cu62 S7C 103.97(8) . . ? S7C In63 S5C 112.87(8) . . ? S7C In63 S7D 108.66(7) . . ? S5C In63 S7D 110.68(8) . . ? S7C In63 S7E 116.27(7) . . ? S5C In63 S7E 103.34(8) . . ? S7D In63 S7E 104.66(7) . . ? S7F In64 S7J 119.04(8) . . ? S7F In64 S5E 110.27(8) . . ? S7J In64 S5E 106.80(8) . . ? S7F In64 S7E 104.25(7) . . ? S7J In64 S7E 109.58(7) . . ? S5E In64 S7E 106.25(8) . . ? S7G In65 S7H 112.50(8) . . ? S7G In65 S5F 105.70(8) . . ? S7H In65 S5F 106.98(8) . . ? S7G In65 S7F 106.80(8) . . ? S7H In65 S7F 114.90(8) . . ? S5F In65 S7F 109.57(8) . . ? S7H In66 S7J 117.75(8) . . ? S7H In66 S5G 114.23(8) . . ? S7J In66 S5G 105.26(8) . . ? S7H In66 S7I 105.99(8) . . ? S7J In66 S7I 109.46(8) . . ? S5G In66 S7I 103.18(8) . . ? C7A S7A Cu81 103.9(3) . . ? C7A S7A In61 102.4(4) . . ? Cu81 S7A In61 113.60(10) . . ? Cu62 S7B In82 108.57(9) . . ? Cu62 S7B In61 105.48(9) . . ? In82 S7B In61 99.33(8) . . ? Cu62 S7C In83 106.67(9) . . ? Cu62 S7C In63 106.97(9) . . ? In83 S7C In63 100.82(8) . . ? C7C S7D Cu84 102.8(4) . . ? C7C S7D In63 103.8(4) . . ? Cu84 S7D In63 112.17(9) . . ? In85 S7E In63 106.29(8) . . ? In85 S7E In64 103.74(8) . . ? In63 S7E In64 103.73(8) . . ? Cu86 S7F In64 87.02(8) . . ? Cu86 S7F In65 106.53(9) . . ? In64 S7F In65 103.97(8) . . ? C7E S7G In65 100.5(9) . . ? C7E' S7G In65 102.7(9) . . ? Cu87 S7H In66 109.60(9) . . ? Cu87 S7H In65 110.81(9) . . ? In66 S7H In65 101.68(8) . . ? In66 S7I In88 102.35(8) . . ? In66 S7I In61 105.49(9) . . ? In88 S7I In61 105.65(9) . . ? Cu62 S7J Cu89 119.75(10) . . ? Cu62 S7J In64 109.02(9) . . ? Cu89 S7J In64 108.70(9) . . ? Cu62 S7J In66 111.39(9) . . ? Cu89 S7J In66 105.38(9) . . ? In64 S7J In66 100.94(8) . . ? P9A Cu81 S7A 105.17(10) . . ? P9A Cu81 S9B 108.27(10) . . ? S7A Cu81 S9B 112.59(10) . . ? P9A Cu81 S9K 117.29(10) . . ? S7A Cu81 S9K 108.16(10) . . ? S9B Cu81 S9K 105.57(10) . . ? S7B In82 S9L 122.26(8) . . ? S7B In82 S9B 116.38(8) . . ? S9L In82 S9B 105.90(8) . . ? S7B In82 S9C 101.92(8) . . ? S9L In82 S9C 103.94(8) . . ? S9B In82 S9C 104.07(8) . . ? S7C In83 S9M 123.08(8) . . ? S7C In83 S9D 110.45(8) . . ? S9M In83 S9D 109.83(7) . . ? S7C In83 S9C 103.68(8) . . ? S9M In83 S9C 104.11(8) . . ? S9D In83 S9C 103.46(8) . . ? P9E Cu84 S7D 107.23(9) . . ? P9E Cu84 S9D 108.15(9) . . ? S7D Cu84 S9D 109.47(8) . . ? P9E Cu84 S9F 115.05(9) . . ? S7D Cu84 S9F 109.57(9) . . ? S9D Cu84 S9F 107.28(9) . . ? S9M In85 S9G 107.63(8) . . ? S9M In85 S9F 109.37(8) . . ? S9G In85 S9F 114.26(8) . . ? S9M In85 S7E 117.43(7) . . ? S9G In85 S7E 103.10(8) . . ? S9F In85 S7E 105.19(7) . . ? S9H Cu86 S7F 128.86(9) . . ? S9H Cu86 S9G 116.42(9) . . ? S7F Cu86 S9G 114.02(9) . . ? P9I Cu87 S9H 112.18(9) . . ? P9I Cu87 S7H 113.51(9) . . ? S9H Cu87 S7H 106.01(9) . . ? P9I Cu87 S9J 111.57(10) . . ? S9H Cu87 S9J 107.71(9) . . ? S7H Cu87 S9J 105.39(9) . . ? S9L In88 S9J 108.79(8) . . ? S9L In88 S9K 109.73(9) . . ? S9J In88 S9K 111.42(8) . . ? S9L In88 S7I 116.36(8) . . ? S9J In88 S7I 105.68(9) . . ? S9K In88 S7I 104.80(8) . . ? S9H Cu89 S7J 110.04(9) . . ? S9H Cu89 S9M 111.50(8) . . ? S7J Cu89 S9M 110.38(8) . . ? S9H Cu89 S9L 110.31(9) . . ? S7J Cu89 S9L 110.93(9) . . ? S9M Cu89 S9L 103.53(9) . . ? C13 P9A C1 102.6(4) . . ? C13 P9A C7 103.0(4) . . ? C1 P9A C7 103.5(4) . . ? C13 P9A Cu81 117.0(3) . . ? C1 P9A Cu81 115.1(3) . . ? C7 P9A Cu81 113.8(3) . . ? C9A' S9B Cu81 117.6(8) . . ? C9A S9B Cu81 104.9(6) . . ? C9A' S9B In82 104.4(9) . . ? C9A S9B In82 101.4(9) . . ? Cu81 S9B In82 105.32(10) . . ? C9C S9C In82 98.9(4) . . ? C9C' S9C In82 100.7(5) . . ? C9C S9C In83 102.5(7) . . ? C9C' S9C In83 97.8(10) . . ? In82 S9C In83 106.11(8) . . ? C9E S9D Cu84 105.2(4) . . ? C9E S9D In83 99.5(4) . . ? Cu84 S9D In83 107.09(9) . . ? C31 P9E C19 102.2(4) . . ? C31 P9E C25 102.4(4) . . ? C19 P9E C25 103.7(4) . . ? C31 P9E Cu84 118.4(3) . . ? C19 P9E Cu84 110.6(3) . . ? C25 P9E Cu84 117.5(3) . . ? C9G S9F Cu84 102.9(4) . . ? C9G S9F In85 98.9(4) . . ? Cu84 S9F In85 111.27(9) . . ? C9I S9G Cu86 105.9(7) . . ? C9I' S9G Cu86 108.3(8) . . ? C9I S9G In85 103.6(7) . . ? C9I' S9G In85 101.0(9) . . ? Cu86 S9G In85 94.56(8) . . ? C9K S9H Cu86 106.6(4) . . ? C9K S9H Cu89 106.9(4) . . ? Cu86 S9H Cu89 95.83(9) . . ? C9K S9H Cu87 112.0(4) . . ? Cu86 S9H Cu87 115.46(10) . . ? Cu89 S9H Cu87 118.48(10) . . ? C48 P9I C37 104.6(6) . . ? C48 P9I C49 102.4(4) . . ? C37 P9I C49 102.4(4) . . ? C48 P9I Cu87 115.4(4) . . ? C37 P9I Cu87 109.7(3) . . ? C49 P9I Cu87 120.5(3) . . ? C9M S9J Cu87 111.6(8) . . ? C9M' S9J Cu87 99.6(7) . . ? C9M S9J In88 98.4(9) . . ? C9M' S9J In88 100.2(10) . . ? Cu87 S9J In88 111.63(10) . . ? C9O' S9K Cu81 109.7(10) . . ? C9O S9K Cu81 103.1(10) . . ? C9O' S9K In88 96.2(8) . . ? C9O S9K In88 96.7(8) . . ? Cu81 S9K In88 110.93(10) . . ? Cu89 S9L In82 108.29(9) . . ? Cu89 S9L In88 106.07(9) . . ? In82 S9L In88 100.37(8) . . ? Cu89 S9M In85 106.94(9) . . ? Cu89 S9M In83 107.20(9) . . ? In85 S9M In83 99.21(8) . . ? C1B C1A S1A 115.3(19) . . ? C1B C1A H1AA 108.5 . . ? S1A C1A H1AA 108.5 . . ? C1B C1A H1AB 108.5 . . ? S1A C1A H1AB 108.5 . . ? H1AA C1A H1AB 107.5 . . ? C1B' C1A' S1A' 114(2) . . ? C1B' C1A' H1AC 108.7 . . ? S1A' C1A' H1AC 108.7 . . ? C1B' C1A' H1AD 108.7 . . ? S1A' C1A' H1AD 108.7 . . ? H1AC C1A' H1AD 107.6 . . ? C1A' C1B' H1BD 109.5 . . ? C1A' C1B' H1BE 109.5 . . ? H1BD C1B' H1BE 109.5 . . ? C1A' C1B' H1BF 109.5 . . ? H1BD C1B' H1BF 109.5 . . ? H1BE C1B' H1BF 109.5 . . ? C3B C3A S3A 112.1(8) . . ? C3B C3A H3AA 109.2 . . ? S3A C3A H3AA 109.2 . . ? C3B C3A H3AB 109.2 . . ? S3A C3A H3AB 109.2 . . ? H3AA C3A H3AB 107.9 . . ? C3A C3B H3BA 109.5 . . ? C3A C3B H3BB 109.5 . . ? H3BA C3B H3BB 109.5 . . ? C3A C3B H3BC 109.5 . . ? H3BA C3B H3BC 109.5 . . ? H3BB C3B H3BC 109.5 . . ? C3D C3C S3B 112.3(14) . . ? C3D C3C H3CA 109.1 . . ? S3B C3C H3CA 109.1 . . ? C3D C3C H3CB 109.1 . . ? S3B C3C H3CB 109.1 . . ? H3CA C3C H3CB 107.9 . . ? C3D' C3C' S3B 111.7(14) . . ? C3D' C3C' H3CC 109.3 . . ? S3B C3C' H3CC 109.3 . . ? C3D' C3C' H3CD 109.3 . . ? S3B C3C' H3CD 109.3 . . ? H3CC C3C' H3CD 107.9 . . ? C3C' C3D' H3DD 109.5 . . ? C3C' C3D' H3DE 109.5 . . ? H3DD C3D' H3DE 109.5 . . ? C3C' C3D' H3DF 109.5 . . ? H3DD C3D' H3DF 109.5 . . ? H3DE C3D' H3DF 109.5 . . ? C3F C3E S3C 115.1(12) . . ? C3F C3E H3EA 108.5 . . ? S3C C3E H3EA 108.5 . . ? C3F C3E H3EB 108.5 . . ? S3C C3E H3EB 108.5 . . ? H3EA C3E H3EB 107.5 . . ? H3FD C3F' H3FE 109.5 . . ? H3FD C3F' H3FF 109.5 . . ? H3FE C3F' H3FF 109.5 . . ? C5B C5A S5A 111.9(8) . . ? C5B C5A H5AA 109.2 . . ? S5A C5A H5AA 109.2 . . ? C5B C5A H5AB 109.2 . . ? S5A C5A H5AB 109.2 . . ? H5AA C5A H5AB 107.9 . . ? C5A C5B H5BA 109.5 . . ? C5A C5B H5BB 109.5 . . ? H5BA C5B H5BB 109.5 . . ? C5A C5B H5BC 109.5 . . ? H5BA C5B H5BC 109.5 . . ? H5BB C5B H5BC 109.5 . . ? C5D C5C S5B 114.2(8) . . ? C5D C5C H5CA 108.7 . . ? S5B C5C H5CA 108.7 . . ? C5D C5C H5CB 108.7 . . ? S5B C5C H5CB 108.7 . . ? H5CA C5C H5CB 107.6 . . ? C5C C5D H5DA 109.5 . . ? C5C C5D H5DB 109.5 . . ? H5DA C5D H5DB 109.5 . . ? C5C C5D H5DC 109.5 . . ? H5DA C5D H5DC 109.5 . . ? H5DB C5D H5DC 109.5 . . ? C5F C5E S5C 98.9(14) . . ? C5F C5E H5EA 112.0 . . ? S5C C5E H5EA 112.0 . . ? C5F C5E H5EB 112.0 . . ? S5C C5E H5EB 112.0 . . ? H5EA C5E H5EB 109.7 . . ? C5F' C5E' S5C 118.0(15) . . ? C5F' C5E' H5E1 107.8 . . ? S5C C5E' H5E1 107.8 . . ? C5F' C5E' H5E2 107.8 . . ? S5C C5E' H5E2 107.8 . . ? H5E1 C5E' H5E2 107.1 . . ? C5E' C5F' H5FD 109.5 . . ? C5E' C5F' H5FE 109.5 . . ? H5FD C5F' H5FE 109.5 . . ? C5E' C5F' H5FF 109.5 . . ? H5FD C5F' H5FF 109.5 . . ? H5FE C5F' H5FF 109.5 . . ? C5H C5G S5E 108.3(13) . . ? C5H C5G H5GA 110.0 . . ? S5E C5G H5GA 110.0 . . ? C5H C5G H5GB 110.0 . . ? S5E C5G H5GB 110.0 . . ? H5GA C5G H5GB 108.4 . . ? C5H' C5G' S5E 111.6(14) . . ? C5H' C5G' H5G1 109.3 . . ? S5E C5G' H5G1 109.3 . . ? C5H' C5G' H5G2 109.3 . . ? S5E C5G' H5G2 109.3 . . ? H5G1 C5G' H5G2 108.0 . . ? C5G' C5H' H5HD 109.5 . . ? C5G' C5H' H5HE 109.5 . . ? H5HD C5H' H5HE 109.5 . . ? C5G' C5H' H5HF 109.5 . . ? H5HD C5H' H5HF 109.5 . . ? H5HE C5H' H5HF 109.5 . . ? C5J C5I S5F 110.6(8) . . ? C5J C5I H5IA 109.5 . . ? S5F C5I H5IA 109.5 . . ? C5J C5I H5IB 109.5 . . ? S5F C5I H5IB 109.5 . . ? H5IA C5I H5IB 108.1 . . ? C5I C5J H5JA 109.5 . . ? C5I C5J H5JB 109.5 . . ? H5JA C5J H5JB 109.5 . . ? C5I C5J H5JC 109.5 . . ? H5JA C5J H5JC 109.5 . . ? H5JB C5J H5JC 109.5 . . ? C5L C5K S5G 114.9(8) . . ? C5L C5K H5KA 108.5 . . ? S5G C5K H5KA 108.5 . . ? C5L C5K H5KB 108.5 . . ? S5G C5K H5KB 108.5 . . ? H5KA C5K H5KB 107.5 . . ? C5K C5L H5LA 109.5 . . ? C5K C5L H5LB 109.5 . . ? H5LA C5L H5LB 109.5 . . ? C5K C5L H5LC 109.5 . . ? H5LA C5L H5LC 109.5 . . ? H5LB C5L H5LC 109.5 . . ? C7B C7A S7A 109.8(8) . . ? C7B C7A H7AA 109.7 . . ? S7A C7A H7AA 109.7 . . ? C7B C7A H7AB 109.7 . . ? S7A C7A H7AB 109.7 . . ? H7AA C7A H7AB 108.2 . . ? C7A C7B H7BA 109.5 . . ? C7A C7B H7BB 109.5 . . ? H7BA C7B H7BB 109.5 . . ? C7A C7B H7BC 109.5 . . ? H7BA C7B H7BC 109.5 . . ? H7BB C7B H7BC 109.5 . . ? C7D C7C S7D 113.2(8) . . ? C7D C7C H7CA 108.9 . . ? S7D C7C H7CA 108.9 . . ? C7D C7C H7CB 108.9 . . ? S7D C7C H7CB 108.9 . . ? H7CA C7C H7CB 107.7 . . ? C7C C7D H7DA 109.5 . . ? C7C C7D H7DB 109.5 . . ? H7DA C7D H7DB 109.5 . . ? C7C C7D H7DC 109.5 . . ? H7DA C7D H7DC 109.5 . . ? H7DB C7D H7DC 109.5 . . ? C7F C7E S7G 105.8(17) . . ? C7F C7E H7EA 110.6 . . ? S7G C7E H7EA 110.6 . . ? C7F C7E H7EB 110.6 . . ? S7G C7E H7EB 110.6 . . ? H7EA C7E H7EB 108.7 . . ? C7F' C7E' S7G 111.3(16) . . ? C7F' C7E' H7EC 109.4 . . ? S7G C7E' H7EC 109.4 . . ? C7F' C7E' H7ED 109.4 . . ? S7G C7E' H7ED 109.4 . . ? H7EC C7E' H7ED 108.0 . . ? C7E' C7F' H7FD 109.5 . . ? C7E' C7F' H7FE 109.5 . . ? H7FD C7F' H7FE 109.5 . . ? C7E' C7F' H7FF 109.5 . . ? H7FD C7F' H7FF 109.5 . . ? H7FE C7F' H7FF 109.5 . . ? C9B C9A S9B 113.7(14) . . ? C9B C9A H9AA 108.8 . . ? S9B C9A H9AA 108.8 . . ? C9B C9A H9AB 108.8 . . ? S9B C9A H9AB 108.8 . . ? H9AA C9A H9AB 107.7 . . ? C9B' C9A' S9B 108.2(14) . . ? C9B' C9A' H9AC 110.1 . . ? S9B C9A' H9AC 110.1 . . ? C9B' C9A' H9AD 110.1 . . ? S9B C9A' H9AD 110.1 . . ? H9AC C9A' H9AD 108.4 . . ? C9A' C9B' H9BD 109.5 . . ? C9A' C9B' H9BE 109.5 . . ? H9BD C9B' H9BE 109.5 . . ? C9A' C9B' H9BF 109.5 . . ? H9BD C9B' H9BF 109.5 . . ? H9BE C9B' H9BF 109.5 . . ? C9D C9C S9C 120.3(16) . . ? C9D C9C H9C1 107.2 . . ? S9C C9C H9C1 107.2 . . ? C9D C9C H9C2 107.2 . . ? S9C C9C H9C2 107.2 . . ? H9C1 C9C H9C2 106.9 . . ? C9D' C9C' S9C 111.0(12) . . ? C9D' C9C' H9CB 109.4 . . ? S9C C9C' H9CB 109.4 . . ? C9D' C9C' H9CC 109.4 . . ? S9C C9C' H9CC 109.4 . . ? H9CB C9C' H9CC 108.0 . . ? C9C' C9D' H9DD 109.5 . . ? C9C' C9D' H9DE 109.5 . . ? H9DD C9D' H9DE 109.5 . . ? C9C' C9D' H9DF 109.5 . . ? H9DD C9D' H9DF 109.5 . . ? H9DE C9D' H9DF 109.5 . . ? C9F C9E S9D 112.5(8) . . ? C9F C9E H9EA 109.1 . . ? S9D C9E H9EA 109.1 . . ? C9F C9E H9EB 109.1 . . ? S9D C9E H9EB 109.1 . . ? H9EA C9E H9EB 107.8 . . ? C9E C9F H9FA 109.5 . . ? C9E C9F H9FB 109.5 . . ? H9FA C9F H9FB 109.5 . . ? C9E C9F H9FC 109.5 . . ? H9FA C9F H9FC 109.5 . . ? H9FB C9F H9FC 109.5 . . ? C9H C9G S9F 111.6(8) . . ? C9H C9G H9GA 109.3 . . ? S9F C9G H9GA 109.3 . . ? C9H C9G H9GB 109.3 . . ? S9F C9G H9GB 109.3 . . ? H9GA C9G H9GB 108.0 . . ? C9G C9H H9HA 109.5 . . ? C9G C9H H9HB 109.5 . . ? H9HA C9H H9HB 109.5 . . ? C9G C9H H9HC 109.5 . . ? H9HA C9H H9HC 109.5 . . ? H9HB C9H H9HC 109.5 . . ? C9J C9I S9G 112.7(15) . . ? C9J C9I H9IA 109.1 . . ? S9G C9I H9IA 109.1 . . ? C9J C9I H9IB 109.1 . . ? S9G C9I H9IB 109.1 . . ? H9IA C9I H9IB 107.8 . . ? C9J' C9I' S9G 107.1(11) . . ? C9J' C9I' H9IC 110.3 . . ? S9G C9I' H9IC 110.3 . . ? C9J' C9I' H9ID 110.3 . . ? S9G C9I' H9ID 110.3 . . ? H9IC C9I' H9ID 108.5 . . ? C9I' C9J' H9JD 109.5 . . ? C9I' C9J' H9JE 109.5 . . ? H9JD C9J' H9JE 109.5 . . ? C9I' C9J' H9JF 109.5 . . ? H9JD C9J' H9JF 109.5 . . ? H9JE C9J' H9JF 109.5 . . ? C9L C9K S9H 113.4(8) . . ? C9L C9K H9KA 108.9 . . ? S9H C9K H9KA 108.9 . . ? C9L C9K H9KB 108.9 . . ? S9H C9K H9KB 108.9 . . ? H9KA C9K H9KB 107.7 . . ? C9K C9L H9LA 109.5 . . ? C9K C9L H9LB 109.5 . . ? H9LA C9L H9LB 109.5 . . ? C9K C9L H9LC 109.5 . . ? H9LA C9L H9LC 109.5 . . ? H9LB C9L H9LC 109.5 . . ? C9N C9M S9J 108.3(16) . . ? C9N C9M H9MA 110.0 . . ? S9J C9M H9MA 110.0 . . ? C9N C9M H9MB 110.0 . . ? S9J C9M H9MB 110.0 . . ? H9MA C9M H9MB 108.4 . . ? C9N' C9M' S9J 126.3(17) . . ? C9N' C9M' H9M1 105.7 . . ? S9J C9M' H9M1 105.7 . . ? C9N' C9M' H9M2 105.7 . . ? S9J C9M' H9M2 105.7 . . ? H9M1 C9M' H9M2 106.2 . . ? C9M' C9N' H9ND 109.5 . . ? C9M' C9N' H9NE 109.5 . . ? H9ND C9N' H9NE 109.5 . . ? C9M' C9N' H9NF 109.5 . . ? H9ND C9N' H9NF 109.5 . . ? H9NE C9N' H9NF 109.5 . . ? C9P C9O S9K 105.0(14) . . ? C9P C9O H9OA 110.8 . . ? S9K C9O H9OA 110.8 . . ? C9P C9O H9OB 110.8 . . ? S9K C9O H9OB 110.8 . . ? H9OA C9O H9OB 108.8 . . ? C9P' C9O' S9K 117.2(17) . . ? C9P' C9O' H9OC 108.0 . . ? S9K C9O' H9OC 108.0 . . ? C9P' C9O' H9OD 108.0 . . ? S9K C9O' H9OD 108.0 . . ? H9OC C9O' H9OD 107.2 . . ? C9O' C9P' H9PD 109.5 . . ? C9O' C9P' H9PE 109.5 . . ? H9PD C9P' H9PE 109.5 . . ? C9O' C9P' H9PF 109.5 . . ? H9PD C9P' H9PF 109.5 . . ? H9PE C9P' H9PF 109.5 . . ? C2 C1 C6 118.5(8) . . ? C2 C1 P9A 117.2(6) . . ? C6 C1 P9A 124.3(6) . . ? C1 C2 C3 120.5(8) . . ? C1 C2 H2A 119.7 . . ? C3 C2 H2A 119.7 . . ? C4 C3 C2 120.0(8) . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 120.0 . . ? C3 C4 C5 120.2(9) . . ? C3 C4 H4A 119.9 . . ? C5 C4 H4A 119.9 . . ? C6 C5 C4 120.3(8) . . ? C6 C5 H5A 119.9 . . ? C4 C5 H5A 119.9 . . ? C5 C6 C1 120.5(8) . . ? C5 C6 H6A 119.8 . . ? C1 C6 H6A 119.8 . . ? C12 C7 C8 117.6(9) . . ? C12 C7 P9A 123.5(8) . . ? C8 C7 P9A 118.9(7) . . ? C9 C8 C7 120.7(10) . . ? C9 C8 H8A 119.7 . . ? C7 C8 H8A 119.7 . . ? C10 C9 C8 121.5(11) . . ? C10 C9 H9A 119.2 . . ? C8 C9 H9A 119.2 . . ? C9 C10 C11 118.5(11) . . ? C9 C10 H10A 120.8 . . ? C11 C10 H10A 120.8 . . ? C10 C11 C12 122.1(11) . . ? C10 C11 H11A 119.0 . . ? C12 C11 H11A 119.0 . . ? C7 C12 C11 119.5(11) . . ? C7 C12 H12A 120.2 . . ? C11 C12 H12A 120.2 . . ? C14 C13 C18 119.1(8) . . ? C14 C13 P9A 122.7(7) . . ? C18 C13 P9A 118.2(7) . . ? C13 C14 C15 119.5(8) . . ? C13 C14 H14A 120.3 . . ? C15 C14 H14A 120.3 . . ? C14 C15 C16 120.3(9) . . ? C14 C15 H15A 119.8 . . ? C16 C15 H15A 119.8 . . ? C17 C16 C15 119.7(9) . . ? C17 C16 H16A 120.2 . . ? C15 C16 H16A 120.2 . . ? C16 C17 C18 120.5(9) . . ? C16 C17 H17A 119.7 . . ? C18 C17 H17A 119.7 . . ? C17 C18 C13 120.8(9) . . ? C17 C18 H18A 119.6 . . ? C13 C18 H18A 119.6 . . ? C24 C19 C20 118.2(9) . . ? C24 C19 P9E 118.3(7) . . ? C20 C19 P9E 123.2(7) . . ? C21 C20 C19 119.8(10) . . ? C21 C20 H20A 120.1 . . ? C19 C20 H20A 120.1 . . ? C22 C21 C20 121.1(10) . . ? C22 C21 H21A 119.4 . . ? C20 C21 H21A 119.4 . . ? C23 C22 C21 118.6(10) . . ? C23 C22 H22A 120.7 . . ? C21 C22 H22A 120.7 . . ? C22 C23 C24 120.4(10) . . ? C22 C23 H23A 119.8 . . ? C24 C23 H23A 119.8 . . ? C19 C24 C23 121.9(9) . . ? C19 C24 H24A 119.1 . . ? C23 C24 H24A 119.1 . . ? C26 C25 C30 119.2(9) . . ? C26 C25 P9E 122.4(8) . . ? C30 C25 P9E 118.3(8) . . ? C27 C26 C25 120.3(11) . . ? C27 C26 H26A 119.9 . . ? C25 C26 H26A 119.9 . . ? C26 C27 C28 121.0(12) . . ? C26 C27 H27A 119.5 . . ? C28 C27 H27A 119.5 . . ? C27 C28 C29 119.8(11) . . ? C27 C28 H28A 120.1 . . ? C29 C28 H28A 120.1 . . ? C30 C29 C28 120.0(11) . . ? C30 C29 H29A 120.0 . . ? C28 C29 H29A 120.0 . . ? C29 C30 C25 119.6(11) . . ? C29 C30 H30A 120.2 . . ? C25 C30 H30A 120.2 . . ? C32 C31 C36 118.6(8) . . ? C32 C31 P9E 119.5(6) . . ? C36 C31 P9E 122.0(7) . . ? C33 C32 C31 120.9(8) . . ? C33 C32 H32A 119.6 . . ? C31 C32 H32A 119.6 . . ? C32 C33 C34 120.3(9) . . ? C32 C33 H33A 119.9 . . ? C34 C33 H33A 119.9 . . ? C33 C34 C35 119.7(9) . . ? C33 C34 H34A 120.1 . . ? C35 C34 H34A 120.1 . . ? C36 C35 C34 120.2(8) . . ? C36 C35 H35A 119.9 . . ? C34 C35 H35A 119.9 . . ? C35 C36 C31 120.4(8) . . ? C35 C36 H36A 119.8 . . ? C31 C36 H36A 119.8 . . ? C38 C37 C42 117.6(9) . . ? C38 C37 P9I 126.1(8) . . ? C42 C37 P9I 116.2(7) . . ? C39 C38 C37 120.6(10) . . ? C39 C38 H38A 119.7 . . ? C37 C38 H38A 119.7 . . ? C38 C39 C40 120.5(10) . . ? C38 C39 H39A 119.7 . . ? C40 C39 H39A 119.7 . . ? C39 C40 C41 119.0(9) . . ? C39 C40 H40A 120.5 . . ? C41 C40 H40A 120.5 . . ? C42 C41 C40 120.3(10) . . ? C42 C41 H41A 119.9 . . ? C40 C41 H41A 119.9 . . ? C41 C42 C37 122.0(9) . . ? C41 C42 H42A 119.0 . . ? C37 C42 H42A 119.0 . . ? C44 C43 C48 119.8(9) . . ? C44 C43 H43 120.1 . . ? C48 C43 H43 120.1 . . ? C43 C44 C45 121.0(9) . . ? C43 C44 H44 119.5 . . ? C45 C44 H44 119.5 . . ? C46 C45 C44 118.2(9) . . ? C46 C45 H45 120.9 . . ? C44 C45 H45 120.9 . . ? C45 C46 C47 121.7(10) . . ? C45 C46 H46 119.2 . . ? C47 C46 H46 119.2 . . ? C46 C47 C48 120.2(9) . . ? C46 C47 H47 119.9 . . ? C48 C47 H47 119.9 . . ? C43 C48 C47 118.9(9) . . ? C43 C48 P9I 119.2(8) . . ? C47 C48 P9I 121.4(8) . . ? C54 C49 C50 119.6(8) . . ? C54 C49 P9I 118.8(7) . . ? C50 C49 P9I 121.5(7) . . ? C51 C50 C49 119.1(9) . . ? C51 C50 H50A 120.5 . . ? C49 C50 H50A 120.5 . . ? C52 C51 C50 120.2(10) . . ? C52 C51 H51A 119.9 . . ? C50 C51 H51A 119.9 . . ? C51 C52 C53 121.4(10) . . ? C51 C52 H52A 119.3 . . ? C53 C52 H52A 119.3 . . ? C52 C53 C54 120.4(9) . . ? C52 C53 H53A 119.8 . . ? C54 C53 H53A 119.8 . . ? C53 C54 C49 119.1(9) . . ? C53 C54 H54A 120.4 . . ? C49 C54 H54A 120.4 . . ? C56 C55 H55A 109.5 . . ? C56 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C56 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C57 C56 C61 119.7(17) . . ? C57 C56 C55 121(2) . . ? C61 C56 C55 119.3(18) . . ? C56 C57 C58 119.8(18) . . ? C56 C57 H57A 120.1 . . ? C58 C57 H57A 120.1 . . ? C59 C58 C57 118.0(17) . . ? C59 C58 H58A 121.0 . . ? C57 C58 H58A 121.0 . . ? C60 C59 C58 116(2) . . ? C60 C59 H59A 121.9 . . ? C58 C59 H59A 121.9 . . ? C59 C60 C61 126(2) . . ? C59 C60 H60A 117.2 . . ? C61 C60 H60A 117.2 . . ? C60 C61 C56 119.0(16) . . ? C60 C61 H61A 120.5 . . ? C56 C61 H61A 120.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 3.057 _refine_diff_density_min -2.248 _refine_diff_density_rms 0.200 data_cluster5 #####bt986 _database_code_depnum_ccdc_archive 'CCDC 636542' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Cu11In6S22 cluster + 1.5 toluene' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C70.50 H147 Cu11 In6 S22' _chemical_formula_weight 3088.06 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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 _symmetry_space_group_name_Hall '-P 2ybc' 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 25.295(5) _cell_length_b 19.684(4) _cell_length_c 23.290(5) _cell_angle_alpha 90.00 _cell_angle_beta 100.149(4) _cell_angle_gamma 90.00 _cell_volume 11415(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 8994 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 27.95 _exptl_crystal_description 'truncated pyramid' _exptl_crystal_colour orange _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.31 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.797 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6140 _exptl_absorpt_coefficient_mu 3.622 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.257 _exptl_absorpt_correction_T_max 0.323 _exptl_absorpt_process_details 'SADABS-2004/1 ; Bruker, 2004' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker/Siemens SMART APEX' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 156802 _diffrn_reflns_av_R_equivalents 0.0804 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.32 _diffrn_reflns_theta_max 25.25 _reflns_number_total 20673 _reflns_number_gt 14627 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker, 2006; SMART v. 5.632' _computing_cell_refinement 'Bruker, 2006; SAINT+ v. 7.23a' _computing_data_reduction 'Bruker, 2006; SAINT+ v. 7.23a' _computing_structure_solution 'Bruker, 2003; XS, SHELXTL v. 6.14' _computing_structure_refinement 'Bruker, 2003; XL,SHELXTL v. 6.14' _computing_molecular_graphics 'Bruker, 2003; XP, SHELXTL v. 6.14' _computing_publication_material 'Bruker, 2001; XCIF, SHELXTL, v. 6.14' _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^)+(0.0535P)^2^+9.0556P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20673 _refine_ls_number_parameters 946 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.0743 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1080 _refine_ls_wR_factor_gt 0.0930 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu11 Cu 0.49183(3) 0.51734(4) 0.31423(3) 0.02640(18) Uani 1 1 d . . . In31 In 0.430870(17) 0.52654(2) 0.170997(18) 0.02168(11) Uani 1 1 d . . . In32 In 0.374293(18) 0.60381(2) 0.302155(19) 0.02389(11) Uani 1 1 d . . . In33 In 0.384639(18) 0.40843(2) 0.287055(18) 0.02312(11) Uani 1 1 d . . . Cu51 Cu 0.26420(3) 0.68390(4) 0.24265(3) 0.02874(19) Uani 1 1 d . . . Cu52 Cu 0.24756(3) 0.49032(4) 0.27969(3) 0.02897(19) Uani 1 1 d . . . Cu53 Cu 0.25820(3) 0.35871(4) 0.26672(3) 0.02779(19) Uani 1 1 d . . . Cu54 Cu 0.31367(3) 0.40945(4) 0.12403(3) 0.02398(18) Uani 1 1 d . . . Cu55 Cu 0.34720(3) 0.49463(4) 0.04964(3) 0.02311(18) Uani 1 1 d . . . Cu56 Cu 0.29760(3) 0.63670(4) 0.14813(3) 0.02781(19) Uani 1 1 d . . . Cu57 Cu 0.25280(3) 0.51208(4) 0.16257(3) 0.02731(19) Uani 1 1 d . . . Cu71 Cu 0.16620(3) 0.70451(4) 0.09706(3) 0.0301(2) Uani 1 1 d . . . In72 In 0.127274(18) 0.57684(2) 0.172398(19) 0.02594(11) Uani 1 1 d . . . Cu73 Cu 0.11304(3) 0.41925(5) 0.23348(4) 0.0341(2) Uani 1 1 d . . . In74 In 0.155916(18) 0.39060(2) 0.111387(19) 0.02498(11) Uani 1 1 d . . . Cu75 Cu 0.21448(3) 0.40372(4) -0.01184(3) 0.02416(18) Uani 1 1 d . . . In76 In 0.189228(17) 0.55837(2) 0.023007(19) 0.02317(11) Uani 1 1 d . . . S2A S 0.46383(7) 0.60143(8) 0.36732(7) 0.0252(4) Uani 1 1 d . . . S2B S 0.48103(7) 0.40721(8) 0.33557(7) 0.0275(4) Uani 1 1 d . . . S2C S 0.52202(6) 0.54318(8) 0.23113(7) 0.0249(4) Uani 1 1 d . . . S4D S 0.39473(6) 0.41312(8) 0.18428(6) 0.0233(3) Uani 1 1 d . . . S4E S 0.43362(6) 0.52189(8) 0.06466(6) 0.0214(3) Uani 1 1 d . . . S4F S 0.38221(6) 0.62425(8) 0.19998(7) 0.0253(4) Uani 1 1 d . . . S4B S 0.33378(7) 0.49779(8) 0.32744(7) 0.0262(4) Uani 1 1 d . . . S4A S 0.32475(7) 0.70805(9) 0.32147(7) 0.0289(4) Uani 1 1 d . . . S4C S 0.33235(7) 0.30936(8) 0.31242(7) 0.0256(4) Uani 1 1 d . . . S6F S 0.27933(6) 0.55609(8) 0.07943(7) 0.0231(3) Uani 1 1 d . . . S6D S 0.24429(6) 0.39526(8) 0.17164(7) 0.0248(4) Uani 1 1 d . . . S6B S 0.21802(6) 0.58261(8) 0.22684(7) 0.0264(4) Uani 1 1 d . . . S6C S 0.18977(7) 0.40798(9) 0.29884(7) 0.0302(4) Uani 1 1 d . B . S6A S 0.24582(7) 0.72993(8) 0.15343(7) 0.0281(4) Uani 1 1 d . A . S6E S 0.30262(6) 0.39762(8) 0.02532(6) 0.0216(3) Uani 1 1 d . . . S8A S 0.09007(7) 0.68931(9) 0.13511(7) 0.0305(4) Uani 1 1 d . C . S8B S 0.07113(7) 0.51985(9) 0.23636(7) 0.0320(4) Uani 1 1 d . . . S8C S 0.08577(7) 0.34152(9) 0.16336(8) 0.0328(4) Uani 1 1 d . . . S8D S 0.16369(6) 0.32469(8) 0.02203(7) 0.0266(4) Uani 1 1 d . . . S8E S 0.17644(6) 0.48960(8) -0.06896(7) 0.0253(4) Uani 1 1 d . . . S8F S 0.16676(7) 0.67970(9) 0.00237(7) 0.0280(4) Uani 1 1 d . . . S8G S 0.12146(6) 0.50795(8) 0.07956(7) 0.0249(4) Uani 1 1 d . . . C1 C 0.4995(3) 0.6831(3) 0.3593(3) 0.0273(15) Uani 1 1 d . . . C2 C 0.4781(3) 0.7357(3) 0.3975(3) 0.0330(16) Uani 1 1 d . . . H2A H 0.4972 0.7787 0.3956 0.050 Uiso 1 1 calc R . . H2B H 0.4838 0.7195 0.4379 0.050 Uiso 1 1 calc R . . H2C H 0.4396 0.7426 0.3835 0.050 Uiso 1 1 calc R . . C3 C 0.5584(3) 0.6678(4) 0.3811(3) 0.0339(17) Uani 1 1 d . . . H3A H 0.5795 0.7095 0.3805 0.051 Uiso 1 1 calc R . . H3B H 0.5708 0.6337 0.3558 0.051 Uiso 1 1 calc R . . H3C H 0.5630 0.6503 0.4211 0.051 Uiso 1 1 calc R . . C4 C 0.4907(3) 0.7090(3) 0.2963(3) 0.0327(16) Uani 1 1 d . . . H4A H 0.5114 0.7508 0.2944 0.049 Uiso 1 1 calc R . . H4B H 0.4525 0.7184 0.2830 0.049 Uiso 1 1 calc R . . H4C H 0.5027 0.6744 0.2711 0.049 Uiso 1 1 calc R . . C5 C 0.5709(3) 0.4791(3) 0.2128(3) 0.0306(16) Uani 1 1 d . . . C6 C 0.5925(3) 0.5062(4) 0.1606(3) 0.0404(19) Uani 1 1 d . . . H6A H 0.6204 0.4755 0.1515 0.061 Uiso 1 1 calc R . . H6B H 0.6079 0.5514 0.1696 0.061 Uiso 1 1 calc R . . H6C H 0.5633 0.5091 0.1270 0.061 Uiso 1 1 calc R . . C7 C 0.5454(3) 0.4101(3) 0.1986(3) 0.0407(19) Uani 1 1 d . . . H7A H 0.5726 0.3782 0.1898 0.061 Uiso 1 1 calc R . . H7B H 0.5165 0.4140 0.1648 0.061 Uiso 1 1 calc R . . H7C H 0.5307 0.3934 0.2322 0.061 Uiso 1 1 calc R . . C8 C 0.6151(3) 0.4759(4) 0.2659(3) 0.052(2) Uani 1 1 d . . . H8A H 0.6438 0.4458 0.2578 0.078 Uiso 1 1 calc R . . H8B H 0.6004 0.4584 0.2992 0.078 Uiso 1 1 calc R . . H8C H 0.6297 0.5216 0.2749 0.078 Uiso 1 1 calc R . . C9 C 0.4866(3) 0.3932(4) 0.4161(3) 0.0356(17) Uani 1 1 d . . . C10 C 0.5423(3) 0.4154(5) 0.4428(3) 0.055(2) Uani 1 1 d . . . H10B H 0.5479 0.4080 0.4851 0.082 Uiso 1 1 calc R . . H10C H 0.5466 0.4638 0.4349 0.082 Uiso 1 1 calc R . . H10D H 0.5686 0.3890 0.4260 0.082 Uiso 1 1 calc R . . C11 C 0.4453(3) 0.4336(4) 0.4416(3) 0.047(2) Uani 1 1 d . . . H11B H 0.4500 0.4253 0.4837 0.070 Uiso 1 1 calc R . . H11C H 0.4091 0.4195 0.4230 0.070 Uiso 1 1 calc R . . H11D H 0.4500 0.4821 0.4345 0.070 Uiso 1 1 calc R . . C12 C 0.4793(4) 0.3175(4) 0.4238(3) 0.060(3) Uani 1 1 d . . . H12B H 0.4832 0.3069 0.4654 0.090 Uiso 1 1 calc R . . H12C H 0.5065 0.2927 0.4069 0.090 Uiso 1 1 calc R . . H12D H 0.4434 0.3040 0.4039 0.090 Uiso 1 1 calc R . . C13 C 0.2984(3) 0.6961(4) 0.3911(3) 0.0349(17) Uani 1 1 d . . . C14 C 0.3429(4) 0.6625(5) 0.4371(3) 0.066(3) Uani 1 1 d . . . H14B H 0.3290 0.6551 0.4734 0.099 Uiso 1 1 calc R . . H14C H 0.3742 0.6925 0.4448 0.099 Uiso 1 1 calc R . . H14D H 0.3533 0.6189 0.4222 0.099 Uiso 1 1 calc R . . C15 C 0.2865(4) 0.7659(4) 0.4101(4) 0.072(3) Uani 1 1 d . . . H15D H 0.2708 0.7632 0.4457 0.107 Uiso 1 1 calc R . . H15E H 0.2610 0.7881 0.3792 0.107 Uiso 1 1 calc R . . H15F H 0.3198 0.7924 0.4180 0.107 Uiso 1 1 calc R . . C16 C 0.2499(4) 0.6506(5) 0.3825(4) 0.069(3) Uani 1 1 d . . . H16A H 0.2411 0.6387 0.4206 0.103 Uiso 1 1 calc R . . H16B H 0.2575 0.6092 0.3622 0.103 Uiso 1 1 calc R . . H16C H 0.2194 0.6744 0.3592 0.103 Uiso 1 1 calc R . . C17 C 0.3481(3) 0.2326(3) 0.2722(3) 0.0298(16) Uani 1 1 d . . . C18 C 0.3057(3) 0.1803(3) 0.2805(3) 0.0336(16) Uani 1 1 d . . . H18B H 0.3130 0.1375 0.2619 0.050 Uiso 1 1 calc R . . H18C H 0.2701 0.1971 0.2628 0.050 Uiso 1 1 calc R . . H18D H 0.3068 0.1727 0.3223 0.050 Uiso 1 1 calc R . . C19 C 0.4035(3) 0.2088(3) 0.3003(3) 0.0372(18) Uani 1 1 d . . . H19B H 0.4115 0.1656 0.2828 0.056 Uiso 1 1 calc R . . H19C H 0.4047 0.2027 0.3422 0.056 Uiso 1 1 calc R . . H19D H 0.4301 0.2429 0.2939 0.056 Uiso 1 1 calc R . . C20 C 0.3451(3) 0.2457(3) 0.2075(3) 0.0350(17) Uani 1 1 d . . . H20B H 0.3522 0.2034 0.1880 0.053 Uiso 1 1 calc R . . H20C H 0.3720 0.2798 0.2020 0.053 Uiso 1 1 calc R . . H20D H 0.3092 0.2624 0.1907 0.053 Uiso 1 1 calc R . . C21 C 0.4444(2) 0.6091(3) 0.0369(3) 0.0244(14) Uani 1 1 d . . . C22 C 0.4407(3) 0.6002(3) -0.0279(3) 0.0346(17) Uani 1 1 d . . . H22D H 0.4471 0.6439 -0.0455 0.052 Uiso 1 1 calc R . . H22E H 0.4048 0.5836 -0.0449 0.052 Uiso 1 1 calc R . . H22F H 0.4677 0.5673 -0.0354 0.052 Uiso 1 1 calc R . . C23 C 0.4027(3) 0.6592(3) 0.0501(3) 0.0317(16) Uani 1 1 d . . . H23A H 0.4079 0.7030 0.0319 0.047 Uiso 1 1 calc R . . H23B H 0.4065 0.6652 0.0924 0.047 Uiso 1 1 calc R . . H23C H 0.3667 0.6419 0.0346 0.047 Uiso 1 1 calc R . . C24 C 0.5006(3) 0.6306(4) 0.0650(3) 0.0407(19) Uani 1 1 d . . . H24B H 0.5087 0.6752 0.0499 0.061 Uiso 1 1 calc R . . H24C H 0.5266 0.5972 0.0559 0.061 Uiso 1 1 calc R . . H24D H 0.5029 0.6334 0.1074 0.061 Uiso 1 1 calc R . . C25 C 0.2817(3) 0.8083(3) 0.1375(3) 0.0397(18) Uani 1 1 d D . . C26A C 0.3380(4) 0.8049(7) 0.1754(5) 0.0459(19) Uiso 0.66 1 d PD A 1 H26B H 0.3604 0.8411 0.1638 0.069 Uiso 0.66 1 calc PR A 1 H26C H 0.3543 0.7607 0.1700 0.069 Uiso 0.66 1 calc PR A 1 H26D H 0.3350 0.8107 0.2165 0.069 Uiso 0.66 1 calc PR A 1 C27A C 0.2522(5) 0.8700(5) 0.1545(5) 0.0459(19) Uiso 0.66 1 d PD A 1 H27B H 0.2728 0.9111 0.1495 0.069 Uiso 0.66 1 calc PR A 1 H27C H 0.2480 0.8661 0.1954 0.069 Uiso 0.66 1 calc PR A 1 H27D H 0.2167 0.8729 0.1296 0.069 Uiso 0.66 1 calc PR A 1 C28A C 0.2886(5) 0.8038(6) 0.0741(4) 0.0459(19) Uiso 0.66 1 d PD A 1 H28B H 0.3111 0.8415 0.0651 0.069 Uiso 0.66 1 calc PR A 1 H28C H 0.2534 0.8063 0.0487 0.069 Uiso 0.66 1 calc PR A 1 H28D H 0.3059 0.7606 0.0675 0.069 Uiso 0.66 1 calc PR A 1 C26B C 0.3423(4) 0.8046(15) 0.1446(13) 0.065(5) Uiso 0.34 1 d PD A 2 H26E H 0.3566 0.8499 0.1388 0.098 Uiso 0.34 1 calc PR A 2 H26F H 0.3523 0.7731 0.1157 0.098 Uiso 0.34 1 calc PR A 2 H26G H 0.3572 0.7885 0.1840 0.098 Uiso 0.34 1 calc PR A 2 C27B C 0.2627(12) 0.8611(12) 0.1776(11) 0.065(5) Uiso 0.34 1 d PD A 2 H27E H 0.2744 0.9064 0.1677 0.098 Uiso 0.34 1 calc PR A 2 H27F H 0.2781 0.8506 0.2183 0.098 Uiso 0.34 1 calc PR A 2 H27G H 0.2234 0.8601 0.1726 0.098 Uiso 0.34 1 calc PR A 2 C28B C 0.2549(11) 0.8322(14) 0.0765(7) 0.065(5) Uiso 0.34 1 d PD A 2 H28E H 0.2734 0.8728 0.0658 0.098 Uiso 0.34 1 calc PR A 2 H28F H 0.2171 0.8431 0.0767 0.098 Uiso 0.34 1 calc PR A 2 H28G H 0.2571 0.7961 0.0481 0.098 Uiso 0.34 1 calc PR A 2 C29 C 0.1842(3) 0.4068(4) 0.3774(3) 0.052(2) Uani 1 1 d D . . C30 C 0.1261(3) 0.3907(5) 0.3815(4) 0.060(3) Uani 1 1 d D B . H30A H 0.1221 0.3897 0.4226 0.090 Uiso 1 1 calc R . . H30B H 0.1164 0.3463 0.3637 0.090 Uiso 1 1 calc R . . H30C H 0.1026 0.4257 0.3609 0.090 Uiso 1 1 calc R . . C31A C 0.2143(7) 0.3411(7) 0.3997(8) 0.052(5) Uiso 0.50 1 d PD B 1 H31A H 0.2154 0.3368 0.4418 0.078 Uiso 0.50 1 calc PR B 1 H31B H 0.2511 0.3429 0.3917 0.078 Uiso 0.50 1 calc PR B 1 H31C H 0.1956 0.3018 0.3797 0.078 Uiso 0.50 1 calc PR B 1 C32A C 0.2168(7) 0.4626(8) 0.4125(8) 0.064(5) Uiso 0.50 1 d PD B 1 H32B H 0.2146 0.4574 0.4539 0.095 Uiso 0.50 1 calc PR B 1 H32C H 0.2024 0.5071 0.3988 0.095 Uiso 0.50 1 calc PR B 1 H32D H 0.2544 0.4593 0.4075 0.095 Uiso 0.50 1 calc PR B 1 C31B C 0.2290(7) 0.3670(10) 0.4139(8) 0.067(6) Uiso 0.50 1 d PD B 2 H31E H 0.2248 0.3685 0.4549 0.100 Uiso 0.50 1 calc PR B 2 H31F H 0.2636 0.3869 0.4098 0.100 Uiso 0.50 1 calc PR B 2 H31G H 0.2276 0.3197 0.4005 0.100 Uiso 0.50 1 calc PR B 2 C32B C 0.1826(8) 0.4825(6) 0.3939(9) 0.065(5) Uiso 0.50 1 d PD B 2 H32E H 0.1797 0.4866 0.4352 0.097 Uiso 0.50 1 calc PR B 2 H32F H 0.1514 0.5042 0.3699 0.097 Uiso 0.50 1 calc PR B 2 H32G H 0.2155 0.5049 0.3871 0.097 Uiso 0.50 1 calc PR B 2 C33 C 0.3379(3) 0.3193(3) 0.0073(3) 0.0251(14) Uani 1 1 d . . . C34 C 0.3134(3) 0.2594(3) 0.0337(3) 0.0368(17) Uani 1 1 d . . . H34A H 0.3300 0.2173 0.0231 0.055 Uiso 1 1 calc R . . H34B H 0.2747 0.2581 0.0190 0.055 Uiso 1 1 calc R . . H34C H 0.3198 0.2641 0.0763 0.055 Uiso 1 1 calc R . . C35 C 0.3970(3) 0.3268(3) 0.0324(3) 0.0322(16) Uani 1 1 d . . . H35A H 0.4166 0.2872 0.0216 0.048 Uiso 1 1 calc R . . H35B H 0.4017 0.3300 0.0750 0.048 Uiso 1 1 calc R . . H35C H 0.4110 0.3681 0.0169 0.048 Uiso 1 1 calc R . . C36 C 0.3295(3) 0.3137(4) -0.0585(3) 0.0380(18) Uani 1 1 d . . . H36A H 0.3464 0.2719 -0.0694 0.057 Uiso 1 1 calc R . . H36B H 0.3457 0.3530 -0.0745 0.057 Uiso 1 1 calc R . . H36C H 0.2909 0.3124 -0.0742 0.057 Uiso 1 1 calc R . . C37 C 0.0897(2) 0.7493(3) 0.1980(3) 0.0423(19) Uani 1 1 d D . . C38A C 0.0312(5) 0.7643(16) 0.1983(14) 0.051(5) Uiso 0.30 1 d PD C 1 H38A H 0.0282 0.7944 0.2311 0.077 Uiso 0.30 1 calc PR C 1 H38B H 0.0121 0.7217 0.2025 0.077 Uiso 0.30 1 calc PR C 1 H38C H 0.0153 0.7864 0.1617 0.077 Uiso 0.30 1 calc PR C 1 C39A C 0.1211(11) 0.8124(10) 0.1899(13) 0.051(5) Uiso 0.30 1 d PD C 1 H39A H 0.1177 0.8450 0.2208 0.077 Uiso 0.30 1 calc PR C 1 H39B H 0.1069 0.8327 0.1518 0.077 Uiso 0.30 1 calc PR C 1 H39C H 0.1590 0.8007 0.1917 0.077 Uiso 0.30 1 calc PR C 1 C40A C 0.1076(11) 0.7077(13) 0.2527(8) 0.051(5) Uiso 0.30 1 d PD C 1 H40A H 0.0983 0.7318 0.2863 0.077 Uiso 0.30 1 calc PR C 1 H40B H 0.1466 0.7009 0.2585 0.077 Uiso 0.30 1 calc PR C 1 H40C H 0.0895 0.6635 0.2486 0.077 Uiso 0.30 1 calc PR C 1 C38B C 0.0352(4) 0.7474(7) 0.2152(6) 0.051(2) Uiso 0.70 1 d PD C 2 H38D H 0.0327 0.7834 0.2437 0.077 Uiso 0.70 1 calc PR C 2 H38E H 0.0298 0.7031 0.2326 0.077 Uiso 0.70 1 calc PR C 2 H38F H 0.0075 0.7543 0.1806 0.077 Uiso 0.70 1 calc PR C 2 C39B C 0.0976(5) 0.8184(5) 0.1718(5) 0.051(2) Uiso 0.70 1 d PD C 2 H39D H 0.1005 0.8531 0.2023 0.077 Uiso 0.70 1 calc PR C 2 H39E H 0.0669 0.8286 0.1411 0.077 Uiso 0.70 1 calc PR C 2 H39F H 0.1306 0.8180 0.1551 0.077 Uiso 0.70 1 calc PR C 2 C40B C 0.1342(4) 0.7362(6) 0.2488(5) 0.051(2) Uiso 0.70 1 d PD C 2 H40D H 0.1350 0.7728 0.2775 0.077 Uiso 0.70 1 calc PR C 2 H40E H 0.1687 0.7347 0.2350 0.077 Uiso 0.70 1 calc PR C 2 H40F H 0.1280 0.6927 0.2669 0.077 Uiso 0.70 1 calc PR C 2 C41 C -0.0008(3) 0.5111(4) 0.2002(3) 0.0338(17) Uani 1 1 d . . . C42 C -0.0241(3) 0.4555(4) 0.2336(4) 0.045(2) Uani 1 1 d . . . H42A H -0.0621 0.4491 0.2169 0.068 Uiso 1 1 calc R . . H42B H -0.0207 0.4687 0.2746 0.068 Uiso 1 1 calc R . . H42C H -0.0046 0.4130 0.2306 0.068 Uiso 1 1 calc R . . C43 C -0.0295(3) 0.5768(4) 0.2043(4) 0.047(2) Uani 1 1 d . . . H43A H -0.0682 0.5700 0.1915 0.070 Uiso 1 1 calc R . . H43B H -0.0165 0.6107 0.1794 0.070 Uiso 1 1 calc R . . H43C H -0.0227 0.5926 0.2449 0.070 Uiso 1 1 calc R . . C44 C -0.0052(3) 0.4901(4) 0.1366(3) 0.0425(19) Uani 1 1 d . . . H44A H -0.0431 0.4838 0.1193 0.064 Uiso 1 1 calc R . . H44B H 0.0142 0.4474 0.1344 0.064 Uiso 1 1 calc R . . H44C H 0.0103 0.5256 0.1153 0.064 Uiso 1 1 calc R . . C45 C 0.1075(3) 0.2528(4) 0.1884(3) 0.0382(18) Uani 1 1 d . . . C46 C 0.0627(3) 0.2056(4) 0.1587(4) 0.056(2) Uani 1 1 d . . . H46A H 0.0695 0.1593 0.1737 0.083 Uiso 1 1 calc R . . H46B H 0.0618 0.2059 0.1165 0.083 Uiso 1 1 calc R . . H46C H 0.0281 0.2215 0.1671 0.083 Uiso 1 1 calc R . . C47 C 0.1609(3) 0.2340(4) 0.1741(4) 0.057(2) Uani 1 1 d . . . H47A H 0.1712 0.1888 0.1898 0.086 Uiso 1 1 calc R . . H47B H 0.1878 0.2674 0.1913 0.086 Uiso 1 1 calc R . . H47C H 0.1586 0.2335 0.1316 0.086 Uiso 1 1 calc R . . C48 C 0.1086(4) 0.2483(4) 0.2543(3) 0.055(2) Uani 1 1 d . . . H48A H 0.1196 0.2025 0.2680 0.083 Uiso 1 1 calc R . . H48B H 0.0727 0.2580 0.2626 0.083 Uiso 1 1 calc R . . H48C H 0.1343 0.2815 0.2744 0.083 Uiso 1 1 calc R . . C49 C 0.0971(3) 0.3181(4) -0.0273(3) 0.0333(17) Uani 1 1 d . . . C50 C 0.0657(3) 0.3835(4) -0.0287(3) 0.0369(18) Uani 1 1 d . . . H50A H 0.0322 0.3794 -0.0569 0.055 Uiso 1 1 calc R . . H50B H 0.0871 0.4209 -0.0404 0.055 Uiso 1 1 calc R . . H50C H 0.0575 0.3927 0.0101 0.055 Uiso 1 1 calc R . . C51 C 0.0668(3) 0.2599(4) -0.0061(4) 0.046(2) Uani 1 1 d . . . H51A H 0.0333 0.2522 -0.0336 0.070 Uiso 1 1 calc R . . H51B H 0.0586 0.2709 0.0324 0.070 Uiso 1 1 calc R . . H51C H 0.0889 0.2187 -0.0033 0.070 Uiso 1 1 calc R . . C52 C 0.1096(3) 0.3034(4) -0.0877(3) 0.0417(19) Uani 1 1 d . . . H52A H 0.0760 0.2970 -0.1153 0.063 Uiso 1 1 calc R . . H52B H 0.1314 0.2620 -0.0863 0.063 Uiso 1 1 calc R . . H52C H 0.1295 0.3416 -0.1004 0.063 Uiso 1 1 calc R . . C53 C 0.2242(3) 0.5194(3) -0.1169(3) 0.0301(16) Uani 1 1 d . . . C54 C 0.2753(3) 0.5500(4) -0.0819(3) 0.0381(18) Uani 1 1 d . . . H54A H 0.3002 0.5614 -0.1083 0.057 Uiso 1 1 calc R . . H54B H 0.2922 0.5170 -0.0529 0.057 Uiso 1 1 calc R . . H54C H 0.2663 0.5912 -0.0622 0.057 Uiso 1 1 calc R . . C55 C 0.2370(4) 0.4566(4) -0.1505(3) 0.049(2) Uani 1 1 d . . . H55A H 0.2605 0.4694 -0.1779 0.074 Uiso 1 1 calc R . . H55B H 0.2035 0.4374 -0.1721 0.074 Uiso 1 1 calc R . . H55C H 0.2550 0.4227 -0.1230 0.074 Uiso 1 1 calc R . . C56 C 0.1958(3) 0.5719(4) -0.1599(3) 0.0415(19) Uani 1 1 d . . . H56A H 0.2194 0.5851 -0.1871 0.062 Uiso 1 1 calc R . . H56B H 0.1870 0.6120 -0.1384 0.062 Uiso 1 1 calc R . . H56C H 0.1626 0.5522 -0.1817 0.062 Uiso 1 1 calc R . . C57 C 0.0971(3) 0.6887(4) -0.0407(3) 0.0326(17) Uani 1 1 d . . . C58 C 0.0590(3) 0.6379(4) -0.0223(3) 0.0417(19) Uani 1 1 d . . . H58A H 0.0227 0.6461 -0.0441 0.063 Uiso 1 1 calc R . . H58B H 0.0589 0.6426 0.0196 0.063 Uiso 1 1 calc R . . H58C H 0.0705 0.5919 -0.0305 0.063 Uiso 1 1 calc R . . C59 C 0.0808(3) 0.7610(4) -0.0290(4) 0.051(2) Uani 1 1 d . . . H59A H 0.0450 0.7703 -0.0513 0.077 Uiso 1 1 calc R . . H59B H 0.1067 0.7928 -0.0408 0.077 Uiso 1 1 calc R . . H59C H 0.0803 0.7665 0.0128 0.077 Uiso 1 1 calc R . . C60 C 0.0997(3) 0.6808(5) -0.1047(3) 0.051(2) Uani 1 1 d . . . H60A H 0.0642 0.6900 -0.1280 0.076 Uiso 1 1 calc R . . H60B H 0.1106 0.6343 -0.1121 0.076 Uiso 1 1 calc R . . H60C H 0.1259 0.7130 -0.1154 0.076 Uiso 1 1 calc R . . C1S C 0.0012(3) 0.5871(4) 0.5486(3) 0.050 Uiso 0.33 1 d PG D -1 H1SA H -0.0292 0.5558 0.5395 0.075 Uiso 0.33 1 d PG D -1 H1SB H -0.0124 0.6333 0.5500 0.075 Uiso 0.33 1 d PG D -1 H1SC H 0.0227 0.5753 0.5865 0.075 Uiso 0.33 1 d PG D -1 C2S C 0.0355(3) 0.5823(3) 0.5020(3) 0.050 Uiso 0.33 1 d PG D -1 C3S C 0.0121(3) 0.5854(3) 0.4444(3) 0.050 Uiso 0.33 1 d PG D -1 H3SA H -0.0258 0.5904 0.4342 0.060 Uiso 0.33 1 d PG D -1 C4S C 0.0420(3) 0.5813(3) 0.4018(3) 0.050 Uiso 0.33 1 d PG D -1 H4SA H 0.0246 0.5835 0.3621 0.060 Uiso 0.33 1 d PG D -1 C5S C 0.0964(3) 0.5741(3) 0.4140(3) 0.050 Uiso 0.33 1 d PG D -1 H5SA H 0.1169 0.5717 0.3836 0.060 Uiso 0.33 1 d PG D -1 C6S C 0.1215(3) 0.5703(3) 0.4732(4) 0.050 Uiso 0.33 1 d PG D -1 H6SA H 0.1593 0.5650 0.4833 0.060 Uiso 0.33 1 d PG D -1 C7S C 0.0902(3) 0.5745(4) 0.5161(3) 0.050 Uiso 0.33 1 d PG D -1 H7SA H 0.1068 0.5718 0.5560 0.060 Uiso 0.33 1 d PG D -1 C8S C 0.2185(3) 0.0648(3) 0.1162(3) 0.050 Uiso 0.37 1 d PG D -2 C9S C 0.2710(3) 0.0913(3) 0.1033(4) 0.050 Uiso 0.37 1 d PG D -2 H9SA H 0.2733 0.0819 0.0624 0.075 Uiso 0.37 1 d PG D -2 H9SB H 0.3009 0.0690 0.1289 0.075 Uiso 0.37 1 d PG D -2 H9SC H 0.2731 0.1401 0.1101 0.075 Uiso 0.37 1 d PG D -2 C10S C 0.1740(3) 0.0649(3) 0.0734(3) 0.050 Uiso 0.37 1 d PG D -2 H10A H 0.1764 0.0816 0.0357 0.060 Uiso 0.37 1 d PG D -2 C11S C 0.1263(3) 0.0415(3) 0.0840(3) 0.050 Uiso 0.37 1 d PG D -2 H11A H 0.0960 0.0420 0.0533 0.060 Uiso 0.37 1 d PG D -2 C12S C 0.1206(3) 0.0172(3) 0.1374(3) 0.050 Uiso 0.37 1 d PG D -2 H12A H 0.0868 0.0013 0.1442 0.060 Uiso 0.37 1 d PG D -2 C13S C 0.1661(3) 0.0162(2) 0.1822(3) 0.050 Uiso 0.37 1 d PG D -2 H13A H 0.1637 -0.0007 0.2199 0.060 Uiso 0.37 1 d PG D -2 C14S C 0.2145(3) 0.0402(3) 0.1704(3) 0.050 Uiso 0.37 1 d PG D -2 H14A H 0.2454 0.0395 0.2004 0.060 Uiso 0.37 1 d PG D -2 C15S C 0.1340(3) 0.0084(2) 0.1780(3) 0.050 Uiso 0.35 1 d PG D -1 H15A H 0.1006 -0.0008 0.1507 0.075 Uiso 0.35 1 d PG D -1 H15B H 0.1261 0.0360 0.2105 0.075 Uiso 0.35 1 d PG D -1 H15C H 0.1503 -0.0343 0.1933 0.075 Uiso 0.35 1 d PG D -1 C16S C 0.1723(3) 0.0459(3) 0.1468(3) 0.050 Uiso 0.35 1 d PG D -1 C17S C 0.1533(3) 0.0791(3) 0.0959(2) 0.050 Uiso 0.35 1 d PG D -1 H17A H 0.1159 0.0783 0.0805 0.060 Uiso 0.35 1 d PG D -1 C18S C 0.1869(3) 0.1130(3) 0.0669(3) 0.050 Uiso 0.35 1 d PG D -1 H18A H 0.1725 0.1357 0.0316 0.060 Uiso 0.35 1 d PG D -1 C19S C 0.2409(3) 0.1156(3) 0.0869(3) 0.050 Uiso 0.35 1 d PG D -1 H19A H 0.2640 0.1393 0.0659 0.060 Uiso 0.35 1 d PG D -1 C20S C 0.2615(3) 0.0822(3) 0.1397(3) 0.050 Uiso 0.35 1 d PG D -1 H20A H 0.2989 0.0832 0.1551 0.060 Uiso 0.35 1 d PG D -1 C21S C 0.2264(3) 0.0479(3) 0.1688(3) 0.050 Uiso 0.35 1 d PG D -1 H21A H 0.2400 0.0254 0.2044 0.060 Uiso 0.35 1 d PG D -1 C22S C 0.0400(3) 0.5624(3) 0.4112(3) 0.050 Uiso 0.25 1 d PG D -2 H22A H 0.0431 0.6106 0.4172 0.075 Uiso 0.25 1 d PG D -2 H22B H 0.0739 0.5442 0.4056 0.075 Uiso 0.25 1 d PG D -2 H22C H 0.0133 0.5532 0.3774 0.075 Uiso 0.25 1 d PG D -2 C23S C 0.0235(3) 0.5296(3) 0.4639(3) 0.050 Uiso 0.25 1 d PG D -2 C24S C 0.0154(3) 0.5689(3) 0.5098(3) 0.050 Uiso 0.25 1 d PG D -2 H24A H 0.0203 0.6172 0.5083 0.060 Uiso 0.25 1 d PG D -2 C25S C 0.0007(4) 0.5407(4) 0.5577(3) 0.050 Uiso 0.25 1 d PG D -2 H25A H -0.0047 0.5697 0.5893 0.060 Uiso 0.25 1 d PG D -2 C26S C -0.0065(4) 0.4724(4) 0.5623(3) 0.050 Uiso 0.25 1 d PG D -2 H26A H -0.0166 0.4532 0.5966 0.060 Uiso 0.25 1 d PG D -2 C27S C 0.0012(4) 0.4308(4) 0.5151(3) 0.050 Uiso 0.25 1 d PG D -2 H27A H -0.0038 0.3825 0.5167 0.060 Uiso 0.25 1 d PG D -2 C28S C 0.0161(3) 0.4607(3) 0.4666(3) 0.050 Uiso 0.25 1 d PG D -2 H28A H 0.0214 0.4327 0.4343 0.060 Uiso 0.25 1 d PG D -2 C29S C 0.3351(9) 0.0046(14) 0.0374(13) 0.050 Uiso 0.20 1 d PG E -3 H29A H 0.3262 -0.0410 0.0217 0.075 Uiso 0.20 1 d PG E -3 H29B H 0.3653 0.0018 0.0701 0.075 Uiso 0.20 1 d PG E -3 H29C H 0.3451 0.0335 0.0067 0.075 Uiso 0.20 1 d PG E -3 C30S C 0.2871(7) 0.0347(9) 0.0582(8) 0.050 Uiso 0.20 1 d PG E -3 C31S C 0.2385(8) 0.0028(10) 0.0456(10) 0.050 Uiso 0.20 1 d PG E -3 H31D H 0.2353 -0.0381 0.0237 0.060 Uiso 0.20 1 d PG E -3 C32S C 0.1947(7) 0.0289(12) 0.0638(11) 0.050 Uiso 0.20 1 d PG E -3 H32A H 0.1610 0.0053 0.0543 0.060 Uiso 0.20 1 d PG E -3 C33S C 0.1970(8) 0.0876(12) 0.0951(10) 0.050 Uiso 0.20 1 d PG E -3 H33A H 0.1658 0.1055 0.1072 0.060 Uiso 0.20 1 d PG E -3 C34S C 0.2469(9) 0.1212(10) 0.1091(11) 0.050 Uiso 0.20 1 d PG E -3 H34D H 0.2500 0.1621 0.1311 0.060 Uiso 0.20 1 d PG E -3 C35S C 0.2912(8) 0.0937(10) 0.0902(10) 0.050 Uiso 0.20 1 d PG E -3 H35D H 0.3249 0.1159 0.0995 0.060 Uiso 0.20 1 d PG E -3 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 Cu11 0.0280(4) 0.0290(5) 0.0213(4) -0.0026(3) 0.0018(3) 0.0026(4) In31 0.0215(2) 0.0265(3) 0.0173(2) -0.00108(18) 0.00427(18) 0.00145(19) In32 0.0259(3) 0.0274(3) 0.0187(2) -0.00445(19) 0.00486(19) 0.0023(2) In33 0.0293(3) 0.0250(2) 0.0148(2) 0.00007(18) 0.00330(18) 0.0025(2) Cu51 0.0284(5) 0.0328(5) 0.0253(4) -0.0036(4) 0.0054(3) 0.0029(4) Cu52 0.0283(5) 0.0324(5) 0.0276(4) 0.0026(4) 0.0089(4) 0.0014(4) Cu53 0.0302(5) 0.0316(5) 0.0224(4) 0.0036(3) 0.0069(3) 0.0033(4) Cu54 0.0253(4) 0.0301(4) 0.0171(4) -0.0003(3) 0.0052(3) -0.0002(3) Cu55 0.0224(4) 0.0287(4) 0.0183(4) 0.0002(3) 0.0039(3) -0.0017(3) Cu56 0.0304(5) 0.0290(5) 0.0235(4) -0.0030(3) 0.0034(3) 0.0050(4) Cu57 0.0251(4) 0.0343(5) 0.0228(4) -0.0003(3) 0.0050(3) 0.0004(4) Cu71 0.0331(5) 0.0320(5) 0.0256(4) 0.0006(4) 0.0063(4) 0.0066(4) In72 0.0233(3) 0.0324(3) 0.0233(2) 0.0000(2) 0.00723(19) 0.0016(2) Cu73 0.0271(5) 0.0438(5) 0.0340(5) 0.0078(4) 0.0123(4) 0.0032(4) In74 0.0223(2) 0.0309(3) 0.0224(2) 0.00249(19) 0.00579(19) -0.0006(2) Cu75 0.0224(4) 0.0296(4) 0.0204(4) -0.0010(3) 0.0037(3) -0.0001(3) In76 0.0203(2) 0.0294(3) 0.0202(2) 0.00079(19) 0.00442(18) 0.00188(19) S2A 0.0281(9) 0.0270(9) 0.0201(8) -0.0021(7) 0.0033(7) 0.0009(7) S2B 0.0312(9) 0.0279(9) 0.0215(8) -0.0008(7) -0.0011(7) 0.0040(7) S2C 0.0240(9) 0.0290(9) 0.0216(8) -0.0049(7) 0.0035(7) 0.0022(7) S4D 0.0255(9) 0.0293(9) 0.0150(7) 0.0001(6) 0.0031(6) 0.0006(7) S4E 0.0209(8) 0.0258(9) 0.0183(8) 0.0003(6) 0.0055(6) 0.0001(7) S4F 0.0254(9) 0.0317(9) 0.0192(8) -0.0040(7) 0.0047(7) 0.0060(7) S4B 0.0297(9) 0.0282(9) 0.0216(8) -0.0022(7) 0.0068(7) 0.0011(7) S4A 0.0284(9) 0.0316(9) 0.0267(9) -0.0081(7) 0.0049(7) 0.0016(7) S4C 0.0328(9) 0.0270(9) 0.0176(8) 0.0023(7) 0.0066(7) 0.0039(7) S6F 0.0206(8) 0.0287(9) 0.0202(8) -0.0031(7) 0.0046(6) 0.0014(7) S6D 0.0222(9) 0.0321(9) 0.0207(8) 0.0042(7) 0.0055(7) -0.0001(7) S6B 0.0258(9) 0.0297(9) 0.0240(8) 0.0006(7) 0.0050(7) 0.0022(7) S6C 0.0316(10) 0.0369(10) 0.0247(9) 0.0044(7) 0.0122(7) 0.0007(8) S6A 0.0280(9) 0.0279(9) 0.0298(9) 0.0004(7) 0.0085(7) 0.0022(7) S6E 0.0204(8) 0.0260(9) 0.0185(8) -0.0014(6) 0.0035(6) 0.0018(7) S8A 0.0312(10) 0.0338(10) 0.0276(9) -0.0032(7) 0.0079(7) 0.0067(8) S8B 0.0248(9) 0.0440(11) 0.0293(9) 0.0028(8) 0.0102(7) 0.0019(8) S8C 0.0268(9) 0.0406(11) 0.0332(10) 0.0069(8) 0.0111(8) 0.0003(8) S8D 0.0252(9) 0.0304(9) 0.0245(8) 0.0012(7) 0.0048(7) 0.0000(7) S8E 0.0232(9) 0.0301(9) 0.0222(8) -0.0002(7) 0.0032(7) 0.0010(7) S8F 0.0275(9) 0.0325(10) 0.0246(9) 0.0020(7) 0.0063(7) 0.0061(7) S8G 0.0229(9) 0.0300(9) 0.0223(8) -0.0008(7) 0.0055(7) 0.0003(7) C1 0.025(4) 0.029(4) 0.026(4) -0.005(3) 0.000(3) -0.001(3) C2 0.041(4) 0.032(4) 0.027(4) -0.010(3) 0.007(3) -0.003(3) C3 0.029(4) 0.036(4) 0.036(4) -0.004(3) 0.004(3) -0.004(3) C4 0.036(4) 0.027(4) 0.036(4) -0.001(3) 0.009(3) -0.004(3) C5 0.025(4) 0.033(4) 0.034(4) -0.007(3) 0.009(3) -0.001(3) C6 0.034(4) 0.042(5) 0.050(5) -0.013(4) 0.018(4) 0.001(3) C7 0.041(5) 0.031(4) 0.053(5) -0.012(4) 0.019(4) 0.007(3) C8 0.044(5) 0.065(6) 0.043(5) -0.001(4) -0.004(4) 0.024(4) C9 0.049(5) 0.036(4) 0.018(3) -0.002(3) -0.002(3) -0.007(4) C10 0.052(5) 0.076(6) 0.030(4) -0.007(4) -0.013(4) 0.007(5) C11 0.068(6) 0.047(5) 0.025(4) 0.001(3) 0.005(4) -0.004(4) C12 0.113(8) 0.042(5) 0.021(4) 0.006(4) 0.000(4) 0.011(5) C13 0.035(4) 0.043(4) 0.027(4) -0.016(3) 0.009(3) 0.006(3) C14 0.067(6) 0.104(8) 0.030(5) -0.004(5) 0.014(4) 0.030(6) C15 0.109(8) 0.060(6) 0.054(6) -0.009(5) 0.038(6) 0.025(6) C16 0.070(6) 0.100(8) 0.043(5) -0.027(5) 0.030(5) -0.039(6) C17 0.045(4) 0.021(4) 0.025(4) 0.004(3) 0.012(3) 0.004(3) C18 0.041(4) 0.030(4) 0.029(4) 0.002(3) 0.003(3) 0.001(3) C19 0.040(4) 0.028(4) 0.045(5) -0.005(3) 0.013(4) 0.005(3) C20 0.052(5) 0.026(4) 0.031(4) -0.002(3) 0.016(3) 0.008(3) C21 0.021(3) 0.027(4) 0.026(3) 0.000(3) 0.005(3) -0.001(3) C22 0.045(5) 0.032(4) 0.029(4) 0.012(3) 0.014(3) 0.000(3) C23 0.038(4) 0.026(4) 0.034(4) 0.007(3) 0.015(3) 0.006(3) C24 0.038(4) 0.039(4) 0.044(5) 0.006(4) 0.003(4) -0.012(4) C25 0.055(5) 0.033(4) 0.034(4) -0.002(3) 0.016(4) -0.006(4) C29 0.057(5) 0.072(6) 0.036(4) -0.008(4) 0.026(4) -0.017(5) C30 0.061(6) 0.070(6) 0.058(6) 0.020(5) 0.036(5) 0.012(5) C33 0.026(4) 0.031(4) 0.020(3) -0.005(3) 0.009(3) 0.005(3) C34 0.042(4) 0.029(4) 0.039(4) 0.003(3) 0.006(3) 0.004(3) C35 0.034(4) 0.032(4) 0.033(4) -0.002(3) 0.012(3) 0.004(3) C36 0.049(5) 0.041(4) 0.023(4) -0.004(3) 0.005(3) 0.017(4) C37 0.043(5) 0.047(5) 0.042(4) -0.011(4) 0.018(4) 0.010(4) C41 0.017(3) 0.042(4) 0.043(4) -0.007(3) 0.008(3) -0.001(3) C42 0.029(4) 0.049(5) 0.060(5) 0.008(4) 0.010(4) 0.002(4) C43 0.040(5) 0.052(5) 0.050(5) -0.005(4) 0.009(4) 0.001(4) C44 0.030(4) 0.047(5) 0.049(5) -0.005(4) 0.005(4) 0.004(4) C45 0.036(4) 0.043(5) 0.036(4) 0.011(3) 0.008(3) -0.001(4) C46 0.067(6) 0.048(5) 0.048(5) 0.008(4) 0.000(4) -0.006(4) C47 0.056(6) 0.040(5) 0.082(7) 0.024(5) 0.029(5) 0.011(4) C48 0.065(6) 0.056(6) 0.045(5) 0.015(4) 0.011(4) -0.008(5) C49 0.028(4) 0.038(4) 0.031(4) 0.003(3) -0.003(3) -0.007(3) C50 0.029(4) 0.054(5) 0.024(4) 0.004(3) -0.005(3) -0.003(4) C51 0.030(4) 0.050(5) 0.055(5) 0.006(4) -0.004(4) -0.009(4) C52 0.039(5) 0.050(5) 0.035(4) -0.010(4) 0.004(3) -0.004(4) C53 0.029(4) 0.029(4) 0.033(4) 0.005(3) 0.007(3) 0.008(3) C54 0.041(4) 0.051(5) 0.024(4) 0.008(3) 0.011(3) -0.002(4) C55 0.072(6) 0.048(5) 0.034(4) -0.001(4) 0.028(4) 0.003(4) C56 0.031(4) 0.058(5) 0.035(4) 0.019(4) 0.006(3) 0.011(4) C57 0.026(4) 0.045(4) 0.025(4) 0.005(3) 0.002(3) 0.014(3) C58 0.023(4) 0.069(6) 0.034(4) -0.003(4) 0.006(3) 0.010(4) C59 0.038(5) 0.056(5) 0.055(5) 0.004(4) -0.005(4) 0.022(4) C60 0.046(5) 0.076(6) 0.029(4) 0.004(4) 0.003(4) 0.006(4) _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 Cu11 S2B 2.2515(19) . ? Cu11 S2A 2.2537(18) . ? Cu11 S2C 2.2602(18) . ? In31 S4F 2.4420(16) . ? In31 S4D 2.4526(17) . ? In31 S4E 2.4916(16) . ? In31 S2C 2.4994(17) . ? In32 S4B 2.4423(17) . ? In32 S4F 2.4562(17) . ? In32 S4A 2.4863(17) . ? In32 S2A 2.4948(17) . ? In33 S4D 2.4533(16) . ? In33 S4B 2.4617(17) . ? In33 S4C 2.4854(17) . ? In33 S2B 2.5003(18) . ? Cu51 S4A 2.2252(19) . ? Cu51 S6A 2.2393(19) . ? Cu51 S6B 2.3075(19) . ? Cu51 Cu56 2.6604(12) . ? Cu52 S6B 2.2472(18) . ? Cu52 S4B 2.2717(19) . ? Cu52 S6C 2.2786(19) . ? Cu52 Cu53 2.6275(13) . ? Cu52 Cu57 2.7874(12) . ? Cu53 S4C 2.2116(18) . ? Cu53 S6C 2.2255(19) . ? Cu53 S6D 2.2957(17) . ? Cu54 S6D 2.2524(17) . ? Cu54 S4D 2.2725(18) . ? Cu54 S6E 2.2784(17) . ? Cu54 Cu55 2.6552(11) . ? Cu54 Cu57 2.7829(11) . ? Cu55 S4E 2.2181(17) . ? Cu55 S6E 2.2392(18) . ? Cu55 S6F 2.3049(17) . ? Cu56 S6F 2.2428(17) . ? Cu56 S6A 2.2706(18) . ? Cu56 S4F 2.2778(18) . ? Cu56 Cu57 2.7475(12) . ? Cu57 S6D 2.3227(19) . ? Cu57 S6B 2.3252(18) . ? Cu57 S6F 2.3255(18) . ? Cu71 S6A 2.2581(19) . ? Cu71 S8F 2.2612(18) . ? Cu71 S8A 2.2770(19) . ? In72 S6B 2.4215(17) . ? In72 S8B 2.4979(17) . ? In72 S8A 2.5007(18) . ? In72 S8G 2.5345(17) . ? Cu73 S8B 2.253(2) . ? Cu73 S8C 2.255(2) . ? Cu73 S6C 2.257(2) . ? In74 S6D 2.4227(17) . ? In74 S8D 2.4893(17) . ? In74 S8C 2.5108(17) . ? In74 S8G 2.5334(17) . ? Cu75 S8D 2.2472(18) . ? Cu75 S6E 2.2480(17) . ? Cu75 S8E 2.2587(18) . ? In76 S6F 2.4224(16) . ? In76 S8F 2.4824(18) . ? In76 S8E 2.5061(17) . ? In76 S8G 2.5404(17) . ? S2A C1 1.868(7) . ? S2B C9 1.877(7) . ? S2C C5 1.868(7) . ? S4E C21 1.870(6) . ? S4A C13 1.873(7) . ? S4C C17 1.858(7) . ? S6C C29 1.860(8) . ? S6A C25 1.859(7) . ? S6E C33 1.865(6) . ? S8A C37 1.881(7) . ? S8B C41 1.873(7) . ? S8C C45 1.893(7) . ? S8D C49 1.869(7) . ? S8E C53 1.878(7) . ? S8F C57 1.877(7) . ? C1 C3 1.518(9) . ? C1 C2 1.524(9) . ? C1 C4 1.533(9) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.514(9) . ? C5 C7 1.515(9) . ? C5 C8 1.515(10) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.501(10) . ? C9 C11 1.515(10) . ? C9 C12 1.515(10) . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C10 H10D 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C11 H11D 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C12 H12D 0.9800 . ? C13 C15 1.492(10) . ? C13 C16 1.504(10) . ? C13 C14 1.557(10) . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 H14D 0.9800 . ? C15 H15D 0.9800 . ? C15 H15E 0.9800 . ? C15 H15F 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C19 1.513(9) . ? C17 C20 1.518(9) . ? C17 C18 1.522(9) . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C18 H18D 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 H19D 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C20 H20D 0.9800 . ? C21 C22 1.506(9) . ? C21 C23 1.515(9) . ? C21 C24 1.518(9) . ? C22 H22D 0.9800 . ? C22 H22E 0.9800 . ? C22 H22F 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C24 H24D 0.9800 . ? C25 C27A 1.514(8) . ? C25 C26B 1.515(9) . ? C25 C28A 1.521(8) . ? C25 C27B 1.530(9) . ? C25 C28B 1.537(9) . ? C25 C26A 1.539(8) . ? C26A H26B 0.9800 . ? C26A H26C 0.9800 . ? C26A H26D 0.9800 . ? C27A H27B 0.9800 . ? C27A H27C 0.9800 . ? C27A H27D 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C28A H28D 0.9800 . ? C26B H26E 0.9800 . ? C26B H26F 0.9800 . ? C26B H26G 0.9800 . ? C27B H27E 0.9800 . ? C27B H27F 0.9800 . ? C27B H27G 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C28B H28G 0.9800 . ? C29 C31B 1.509(9) . ? C29 C32A 1.522(9) . ? C29 C30 1.523(7) . ? C29 C32B 1.542(9) . ? C29 C31A 1.544(9) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C32A H32D 0.9800 . ? C31B H31E 0.9800 . ? C31B H31F 0.9800 . ? C31B H31G 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C32B H32G 0.9800 . ? C33 C34 1.513(9) . ? C33 C36 1.513(8) . ? C33 C35 1.514(9) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C39A 1.503(9) . ? C37 C38B 1.504(8) . ? C37 C40B 1.505(8) . ? C37 C38A 1.512(9) . ? C37 C40A 1.515(9) . ? C37 C39B 1.518(8) . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C39A H39A 0.9800 . ? C39A H39B 0.9800 . ? C39A H39C 0.9800 . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C39B H39D 0.9800 . ? C39B H39E 0.9800 . ? C39B H39F 0.9800 . ? C40B H40D 0.9800 . ? C40B H40E 0.9800 . ? C40B H40F 0.9800 . ? C41 C43 1.495(10) . ? C41 C42 1.520(10) . ? C41 C44 1.521(10) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C47 1.492(10) . ? C45 C46 1.532(10) . ? C45 C48 1.533(10) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C51 1.510(10) . ? C49 C50 1.511(10) . ? C49 C52 1.523(10) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.524(9) . ? C53 C56 1.526(9) . ? C53 C55 1.527(10) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C58 1.502(10) . ? C57 C60 1.512(9) . ? C57 C59 1.519(10) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C1S C2S 1.5071 . ? C1S H1SA 0.9782 . ? C1S H1SB 0.9750 . ? C1S H1SC 0.9812 . ? C1S H24A 1.2747 . ? C1S H25A 1.0449 . ? C2S C3S 1.3671 . ? C2S C7S 1.3743 . ? C2S H24A 0.8141 . ? C3S C4S 1.3540 . ? C3S H3SA 0.9502 . ? C3S H22A 1.2018 . ? C4S C5S 1.3637 . ? C4S H4SA 0.9516 . ? C4S H22A 0.6775 . ? C4S H22B 1.0799 . ? C4S H22C 1.0040 . ? C5S C6S 1.4132 . ? C5S H5SA 0.9501 . ? C5S H22B 0.8178 . ? C6S C7S 1.3837 . ? C6S H6SA 0.9498 . ? C7S H7SA 0.9514 . ? C8S C10S 1.3664 . ? C8S C14S 1.3733 . ? C8S C9S 1.5060 . ? C9S H9SA 0.9804 . ? C9S H9SB 0.9798 . ? C9S H9SC 0.9746 . ? C9S H19A 1.2755 . ? C9S H20A 1.2969 . ? C10S C11S 1.3525 . ? C10S H10A 0.9501 . ? C10S H32A 1.2768 . ? C10S H33A 1.1650 . ? C11S C12S 1.3640 . ? C11S H11A 0.9510 . ? C11S H17A 0.7699 . ? C12S C13S 1.4124 . ? C12S H12A 0.9490 . ? C12S H15A 0.7292 . ? C13S C14S 1.3835 . ? C13S H13A 0.9505 . ? C13S H15C 1.1176 . ? C14S H14A 0.9513 . ? C14S H21A 0.9720 . ? C15S C16S 1.5039 . ? C15S H13A 1.1340 . ? C15S H15A 0.9808 . ? C15S H15B 0.9786 . ? C15S H15C 0.9760 . ? C16S C17S 1.3650 . ? C16S C21S 1.3745 . ? C17S C18S 1.3521 . ? C17S H17A 0.9506 . ? C17S H33A 0.6408 . ? C18S C19S 1.3638 . ? C18S H10A 0.9553 . ? C18S H18A 0.9499 . ? C18S H33A 1.1688 . ? C19S C20S 1.4110 . ? C19S H9SA 1.2663 . ? C19S H9SC 1.0158 . ? C19S H19A 0.9485 . ? C20S C21S 1.3825 . ? C20S H9SB 1.1015 . ? C20S H20A 0.9507 . ? C21S H14A 0.8218 . ? C21S H21A 0.9500 . ? C22S C23S 1.5075 . ? C22S H4SA 1.2147 . ? C22S H22A 0.9598 . ? C22S H22B 0.9598 . ? C22S H22C 0.9599 . ? C23S C24S 1.3648 . ? C23S C28S 1.3736 . ? C24S C25S 1.3544 . ? C24S H24A 0.9600 . ? C25S C26S 1.3636 . ? C25S H1SA 0.8526 . ? C25S H1SC 1.0451 . ? C25S H25A 0.9600 . ? C26S C27S 1.4109 . ? C26S H26A 0.9599 . ? C27S C28S 1.3844 . ? C27S H27A 0.9601 . ? C28S H28A 0.9604 . ? C29S C30S 1.5077 . ? C29S H29A 0.9799 . ? C29S H29B 0.9800 . ? C29S H29C 0.9799 . ? C30S C31S 1.3649 . ? C30S C35S 1.3737 . ? C30S H9SA 1.0040 . ? C31S C32S 1.3545 . ? C31S H31D 0.9500 . ? C32S C33S 1.3633 . ? C32S H10A 1.2683 . ? C32S H32A 0.9602 . ? C33S C34S 1.4105 . ? C33S H33A 0.9501 . ? C34S C35S 1.3846 . ? C34S H34D 0.9501 . ? C35S H35D 0.9498 . ? 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 S2B Cu11 S2A 121.60(7) . . ? S2B Cu11 S2C 118.56(7) . . ? S2A Cu11 S2C 119.39(7) . . ? S4F In31 S4D 117.70(6) . . ? S4F In31 S4E 114.04(5) . . ? S4D In31 S4E 99.69(5) . . ? S4F In31 S2C 101.65(6) . . ? S4D In31 S2C 112.10(5) . . ? S4E In31 S2C 112.16(5) . . ? S4B In32 S4F 118.88(6) . . ? S4B In32 S4A 114.53(6) . . ? S4F In32 S4A 99.78(6) . . ? S4B In32 S2A 102.23(6) . . ? S4F In32 S2A 111.85(6) . . ? S4A In32 S2A 109.75(6) . . ? S4D In33 S4B 119.81(6) . . ? S4D In33 S4C 114.37(5) . . ? S4B In33 S4C 97.70(6) . . ? S4D In33 S2B 100.40(6) . . ? S4B In33 S2B 111.59(6) . . ? S4C In33 S2B 113.73(6) . . ? S4A Cu51 S6A 132.79(7) . . ? S4A Cu51 S6B 124.87(7) . . ? S6A Cu51 S6B 100.67(7) . . ? S4A Cu51 Cu56 118.97(6) . . ? S6A Cu51 Cu56 54.40(5) . . ? S6B Cu51 Cu56 77.99(5) . . ? S6B Cu52 S4B 114.44(7) . . ? S6B Cu52 S6C 121.29(7) . . ? S4B Cu52 S6C 122.95(7) . . ? S6B Cu52 Cu53 139.91(6) . . ? S4B Cu52 Cu53 90.64(5) . . ? S6C Cu52 Cu53 53.38(5) . . ? S6B Cu52 Cu57 53.72(5) . . ? S4B Cu52 Cu57 105.18(5) . . ? S6C Cu52 Cu57 116.34(6) . . ? Cu53 Cu52 Cu57 90.89(3) . . ? S4C Cu53 S6C 132.34(7) . . ? S4C Cu53 S6D 125.08(7) . . ? S6C Cu53 S6D 101.05(7) . . ? S4C Cu53 Cu52 118.24(6) . . ? S6C Cu53 Cu52 55.26(5) . . ? S6D Cu53 Cu52 78.50(5) . . ? S6D Cu54 S4D 113.36(6) . . ? S6D Cu54 S6E 121.09(7) . . ? S4D Cu54 S6E 124.28(6) . . ? S6D Cu54 Cu55 139.97(6) . . ? S4D Cu54 Cu55 91.47(5) . . ? S6E Cu54 Cu55 53.32(5) . . ? S6D Cu54 Cu57 53.69(5) . . ? S4D Cu54 Cu57 105.55(5) . . ? S6E Cu54 Cu57 115.03(5) . . ? Cu55 Cu54 Cu57 90.60(4) . . ? S4E Cu55 S6E 133.21(7) . . ? S4E Cu55 S6F 126.24(7) . . ? S6E Cu55 S6F 98.93(6) . . ? S4E Cu55 Cu54 117.98(5) . . ? S6E Cu55 Cu54 54.69(5) . . ? S6F Cu55 Cu54 78.14(5) . . ? S6F Cu56 S6A 124.21(7) . . ? S6F Cu56 S4F 111.00(6) . . ? S6A Cu56 S4F 123.73(7) . . ? S6F Cu56 Cu51 141.42(6) . . ? S6A Cu56 Cu51 53.31(5) . . ? S4F Cu56 Cu51 90.27(5) . . ? S6F Cu56 Cu57 54.42(5) . . ? S6A Cu56 Cu57 117.44(6) . . ? S4F Cu56 Cu57 102.03(5) . . ? Cu51 Cu56 Cu57 90.73(4) . . ? S6D Cu57 S6B 118.75(6) . . ? S6D Cu57 S6F 119.31(6) . . ? S6B Cu57 S6F 120.73(7) . . ? S6D Cu57 Cu56 160.37(5) . . ? S6B Cu57 Cu56 75.92(5) . . ? S6F Cu57 Cu56 51.66(4) . . ? S6D Cu57 Cu54 51.39(5) . . ? S6B Cu57 Cu54 159.18(6) . . ? S6F Cu57 Cu54 75.21(5) . . ? Cu56 Cu57 Cu54 110.19(4) . . ? S6D Cu57 Cu52 74.79(5) . . ? S6B Cu57 Cu52 51.18(5) . . ? S6F Cu57 Cu52 160.48(6) . . ? Cu56 Cu57 Cu52 110.41(4) . . ? Cu54 Cu57 Cu52 109.18(4) . . ? S6A Cu71 S8F 117.17(7) . . ? S6A Cu71 S8A 122.12(7) . . ? S8F Cu71 S8A 120.15(7) . . ? S6B In72 S8B 107.15(6) . . ? S6B In72 S8A 113.85(6) . . ? S8B In72 S8A 112.70(6) . . ? S6B In72 S8G 112.27(6) . . ? S8B In72 S8G 108.35(6) . . ? S8A In72 S8G 102.45(6) . . ? S8B Cu73 S8C 122.16(7) . . ? S8B Cu73 S6C 114.81(7) . . ? S8C Cu73 S6C 122.60(7) . . ? S6D In74 S8D 107.65(6) . . ? S6D In74 S8C 113.19(6) . . ? S8D In74 S8C 111.66(6) . . ? S6D In74 S8G 111.70(6) . . ? S8D In74 S8G 107.72(6) . . ? S8C In74 S8G 104.83(6) . . ? S8D Cu75 S6E 114.67(7) . . ? S8D Cu75 S8E 120.95(7) . . ? S6E Cu75 S8E 123.87(7) . . ? S6F In76 S8F 106.51(6) . . ? S6F In76 S8E 114.90(5) . . ? S8F In76 S8E 111.32(6) . . ? S6F In76 S8G 111.58(6) . . ? S8F In76 S8G 108.90(6) . . ? S8E In76 S8G 103.58(6) . . ? C1 S2A Cu11 111.9(2) . . ? C1 S2A In32 109.0(2) . . ? Cu11 S2A In32 91.11(6) . . ? C9 S2B Cu11 111.8(2) . . ? C9 S2B In33 110.4(2) . . ? Cu11 S2B In33 92.15(6) . . ? C5 S2C Cu11 112.4(2) . . ? C5 S2C In31 111.5(2) . . ? Cu11 S2C In31 91.88(6) . . ? Cu54 S4D In31 105.48(6) . . ? Cu54 S4D In33 111.32(7) . . ? In31 S4D In33 105.22(6) . . ? C21 S4E Cu55 111.5(2) . . ? C21 S4E In31 109.9(2) . . ? Cu55 S4E In31 88.06(5) . . ? Cu56 S4F In31 114.23(7) . . ? Cu56 S4F In32 107.56(7) . . ? In31 S4F In32 105.66(6) . . ? Cu52 S4B In32 110.17(7) . . ? Cu52 S4B In33 106.74(7) . . ? In32 S4B In33 104.40(6) . . ? C13 S4A Cu51 112.9(2) . . ? C13 S4A In32 108.7(2) . . ? Cu51 S4A In32 88.28(6) . . ? C17 S4C Cu53 110.7(2) . . ? C17 S4C In33 110.4(2) . . ? Cu53 S4C In33 89.01(6) . . ? Cu56 S6F Cu55 121.02(7) . . ? Cu56 S6F Cu57 73.92(6) . . ? Cu55 S6F Cu57 113.24(7) . . ? Cu56 S6F In76 115.46(7) . . ? Cu55 S6F In76 121.73(7) . . ? Cu57 S6F In76 94.39(6) . . ? Cu54 S6D Cu53 120.90(7) . . ? Cu54 S6D Cu57 74.91(6) . . ? Cu53 S6D Cu57 113.39(7) . . ? Cu54 S6D In74 116.04(7) . . ? Cu53 S6D In74 121.05(7) . . ? Cu57 S6D In74 94.34(6) . . ? Cu52 S6B Cu51 120.07(8) . . ? Cu52 S6B Cu57 75.10(6) . . ? Cu51 S6B Cu57 112.35(7) . . ? Cu52 S6B In72 116.23(7) . . ? Cu51 S6B In72 122.05(7) . . ? Cu57 S6B In72 93.80(6) . . ? C29 S6C Cu53 121.5(2) . . ? C29 S6C Cu73 117.4(2) . . ? Cu53 S6C Cu73 116.33(8) . . ? C29 S6C Cu52 111.3(2) . . ? Cu53 S6C Cu52 71.36(6) . . ? Cu73 S6C Cu52 107.65(7) . . ? C25 S6A Cu51 119.5(2) . . ? C25 S6A Cu71 119.0(2) . . ? Cu51 S6A Cu71 117.89(8) . . ? C25 S6A Cu56 110.7(2) . . ? Cu51 S6A Cu56 72.30(6) . . ? Cu71 S6A Cu56 104.67(7) . . ? C33 S6E Cu55 121.5(2) . . ? C33 S6E Cu75 116.0(2) . . ? Cu55 S6E Cu75 118.23(7) . . ? C33 S6E Cu54 109.5(2) . . ? Cu55 S6E Cu54 71.99(5) . . ? Cu75 S6E Cu54 108.67(7) . . ? C37 S8A Cu71 109.9(2) . . ? C37 S8A In72 109.8(2) . . ? Cu71 S8A In72 87.66(6) . . ? C41 S8B Cu73 109.3(2) . . ? C41 S8B In72 112.5(2) . . ? Cu73 S8B In72 93.27(6) . . ? C45 S8C Cu73 111.6(2) . . ? C45 S8C In74 108.2(2) . . ? Cu73 S8C In74 86.33(6) . . ? C49 S8D Cu75 110.0(2) . . ? C49 S8D In74 110.8(2) . . ? Cu75 S8D In74 93.84(6) . . ? C53 S8E Cu75 109.4(2) . . ? C53 S8E In76 109.9(2) . . ? Cu75 S8E In76 85.61(6) . . ? C57 S8F Cu71 109.5(2) . . ? C57 S8F In76 110.9(2) . . ? Cu71 S8F In76 93.41(6) . . ? In74 S8G In72 105.84(6) . . ? In74 S8G In76 106.21(6) . . ? In72 S8G In76 106.88(6) . . ? C3 C1 C2 111.6(5) . . ? C3 C1 C4 110.7(6) . . ? C2 C1 C4 109.1(5) . . ? C3 C1 S2A 105.0(5) . . ? C2 C1 S2A 107.4(5) . . ? C4 C1 S2A 113.0(4) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C7 110.0(6) . . ? C6 C5 C8 110.5(6) . . ? C7 C5 C8 111.4(6) . . ? C6 C5 S2C 107.1(5) . . ? C7 C5 S2C 112.5(5) . . ? C8 C5 S2C 105.3(5) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C11 110.3(6) . . ? C10 C9 C12 111.3(7) . . ? C11 C9 C12 111.3(7) . . ? C10 C9 S2B 105.7(5) . . ? C11 C9 S2B 112.3(5) . . ? C12 C9 S2B 105.8(5) . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C10 H10D 109.5 . . ? H10B C10 H10D 109.5 . . ? H10C C10 H10D 109.5 . . ? C9 C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C11 H11D 109.5 . . ? H11B C11 H11D 109.5 . . ? H11C C11 H11D 109.5 . . ? C9 C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C9 C12 H12D 109.5 . . ? H12B C12 H12D 109.5 . . ? H12C C12 H12D 109.5 . . ? C15 C13 C16 112.6(7) . . ? C15 C13 C14 110.2(7) . . ? C16 C13 C14 108.2(7) . . ? C15 C13 S4A 105.2(5) . . ? C16 C13 S4A 111.5(5) . . ? C14 C13 S4A 109.0(5) . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C14 H14D 109.5 . . ? H14B C14 H14D 109.5 . . ? H14C C14 H14D 109.5 . . ? C13 C15 H15D 109.5 . . ? C13 C15 H15E 109.5 . . ? H15D C15 H15E 109.5 . . ? C13 C15 H15F 109.5 . . ? H15D C15 H15F 109.5 . . ? H15E C15 H15F 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19 C17 C20 111.2(6) . . ? C19 C17 C18 110.9(5) . . ? C20 C17 C18 109.2(6) . . ? C19 C17 S4C 107.3(5) . . ? C20 C17 S4C 112.6(4) . . ? C18 C17 S4C 105.5(4) . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C18 H18D 109.5 . . ? H18B C18 H18D 109.5 . . ? H18C C18 H18D 109.5 . . ? C17 C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C19 H19D 109.5 . . ? H19B C19 H19D 109.5 . . ? H19C C19 H19D 109.5 . . ? C17 C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C20 H20D 109.5 . . ? H20B C20 H20D 109.5 . . ? H20C C20 H20D 109.5 . . ? C22 C21 C23 110.9(5) . . ? C22 C21 C24 110.6(6) . . ? C23 C21 C24 111.3(6) . . ? C22 C21 S4E 104.6(4) . . ? C23 C21 S4E 112.3(4) . . ? C24 C21 S4E 106.8(4) . . ? C21 C22 H22D 109.5 . . ? C21 C22 H22E 109.5 . . ? H22D C22 H22E 109.5 . . ? C21 C22 H22F 109.5 . . ? H22D C22 H22F 109.5 . . ? H22E C22 H22F 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21 C24 H24D 109.5 . . ? H24B C24 H24D 109.5 . . ? H24C C24 H24D 109.5 . . ? C27A C25 C26B 123.0(14) . . ? C27A C25 C28A 116.6(8) . . ? C26B C25 C28A 79.4(12) . . ? C26B C25 C27B 112.7(17) . . ? C28A C25 C27B 137.3(13) . . ? C27A C25 C28B 80.7(12) . . ? C26B C25 C28B 112.9(16) . . ? C27B C25 C28B 102.8(16) . . ? C27A C25 C26A 109.5(8) . . ? C28A C25 C26A 107.5(8) . . ? C27B C25 C26A 92.2(13) . . ? C28B C25 C26A 139.1(13) . . ? C27A C25 S6A 109.5(7) . . ? C26B C25 S6A 117.3(12) . . ? C28A C25 S6A 106.8(6) . . ? C27B C25 S6A 103.0(13) . . ? C28B C25 S6A 106.7(11) . . ? C26A C25 S6A 106.5(6) . . ? C25 C26A H26B 109.5 . . ? C25 C26A H26C 109.5 . . ? C25 C26A H26D 109.5 . . ? C25 C27A H27B 109.5 . . ? C25 C27A H27C 109.5 . . ? C25 C27A H27D 109.5 . . ? C25 C28A H28B 109.5 . . ? C25 C28A H28C 109.5 . . ? C25 C28A H28D 109.5 . . ? C25 C26B H26E 109.5 . . ? C25 C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C25 C26B H26G 109.5 . . ? H26E C26B H26G 109.5 . . ? H26F C26B H26G 109.5 . . ? C25 C27B H27E 109.5 . . ? C25 C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C25 C27B H27G 109.5 . . ? H27E C27B H27G 109.5 . . ? H27F C27B H27G 109.5 . . ? C25 C28B H28E 109.5 . . ? C25 C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C25 C28B H28G 109.5 . . ? H28E C28B H28G 109.5 . . ? H28F C28B H28G 109.5 . . ? C31B C29 C32A 77.9(11) . . ? C31B C29 C30 119.6(10) . . ? C32A C29 C30 123.6(10) . . ? C31B C29 C32B 114.4(12) . . ? C30 C29 C32B 96.7(9) . . ? C32A C29 C31A 103.7(11) . . ? C30 C29 C31A 103.2(9) . . ? C32B C29 C31A 139.5(12) . . ? C31B C29 S6C 112.4(9) . . ? C32A C29 S6C 113.1(8) . . ? C30 C29 S6C 107.7(5) . . ? C32B C29 S6C 104.1(9) . . ? C31A C29 S6C 102.9(8) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31A H31A 109.5 . . ? C29 C31A H31B 109.5 . . ? C29 C31A H31C 109.5 . . ? C29 C32A H32B 109.5 . . ? C29 C32A H32C 109.5 . . ? C29 C32A H32D 109.5 . . ? C29 C31B H31E 109.5 . . ? C29 C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? C29 C31B H31G 109.5 . . ? H31E C31B H31G 109.5 . . ? H31F C31B H31G 109.5 . . ? C29 C32B H32E 109.5 . . ? C29 C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C29 C32B H32G 109.5 . . ? H32E C32B H32G 109.5 . . ? H32F C32B H32G 109.5 . . ? C34 C33 C36 111.1(6) . . ? C34 C33 C35 111.4(6) . . ? C36 C33 C35 110.6(5) . . ? C34 C33 S6E 107.8(4) . . ? C36 C33 S6E 107.6(4) . . ? C35 C33 S6E 108.2(4) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C39A C37 C38B 125.6(14) . . ? C39A C37 C40B 84.4(13) . . ? C38B C37 C40B 112.3(8) . . ? C39A C37 C38A 112.2(17) . . ? C40B C37 C38A 128.8(14) . . ? C39A C37 C40A 117.8(16) . . ? C38B C37 C40A 85.0(12) . . ? C38A C37 C40A 104.3(16) . . ? C38B C37 C39B 108.7(8) . . ? C40B C37 C39B 109.6(8) . . ? C38A C37 C39B 91.5(13) . . ? C40A C37 C39B 141.4(13) . . ? C39A C37 S8A 110.3(12) . . ? C38B C37 S8A 108.8(7) . . ? C40B C37 S8A 113.5(6) . . ? C38A C37 S8A 105.4(13) . . ? C40A C37 S8A 105.9(12) . . ? C39B C37 S8A 103.3(6) . . ? C37 C38A H38A 109.5 . . ? C37 C38A H38B 109.5 . . ? C37 C38A H38C 109.5 . . ? C37 C39A H39A 109.5 . . ? C37 C39A H39B 109.5 . . ? C37 C39A H39C 109.5 . . ? C37 C40A H40A 109.5 . . ? C37 C40A H40B 109.5 . . ? C37 C40A H40C 109.5 . . ? C37 C38B H38D 109.5 . . ? C37 C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C37 C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C37 C39B H39D 109.5 . . ? C37 C39B H39E 109.5 . . ? H39D C39B H39E 109.5 . . ? C37 C39B H39F 109.5 . . ? H39D C39B H39F 109.5 . . ? H39E C39B H39F 109.5 . . ? C37 C40B H40D 109.5 . . ? C37 C40B H40E 109.5 . . ? H40D C40B H40E 109.5 . . ? C37 C40B H40F 109.5 . . ? H40D C40B H40F 109.5 . . ? H40E C40B H40F 109.5 . . ? C43 C41 C42 110.6(6) . . ? C43 C41 C44 110.1(6) . . ? C42 C41 C44 109.5(6) . . ? C43 C41 S8B 109.6(5) . . ? C42 C41 S8B 105.7(5) . . ? C44 C41 S8B 111.2(5) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C47 C45 C46 112.1(7) . . ? C47 C45 C48 110.6(7) . . ? C46 C45 C48 107.3(6) . . ? C47 C45 S8C 112.6(5) . . ? C46 C45 S8C 105.5(5) . . ? C48 C45 S8C 108.3(5) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C51 C49 C50 111.1(6) . . ? C51 C49 C52 111.0(6) . . ? C50 C49 C52 109.6(6) . . ? C51 C49 S8D 107.8(5) . . ? C50 C49 S8D 111.5(5) . . ? C52 C49 S8D 105.6(5) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C56 109.9(6) . . ? C54 C53 C55 110.9(6) . . ? C56 C53 C55 109.3(6) . . ? C54 C53 S8E 112.3(5) . . ? C56 C53 S8E 108.8(5) . . ? C55 C53 S8E 105.5(5) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C58 C57 C60 110.7(6) . . ? C58 C57 C59 111.4(6) . . ? C60 C57 C59 109.5(6) . . ? C58 C57 S8F 112.0(5) . . ? C60 C57 S8F 108.4(5) . . ? C59 C57 S8F 104.6(5) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? H24A C1S H25A 162.8 . . ? C3S C2S C7S 119.0 . . ? C3S C2S C1S 119.9 . . ? C7S C2S C1S 121.2 . . ? C4S C3S C2S 121.0 . . ? C3S C4S C5S 121.8 . . ? H22A C4S H22B 124.7 . . ? H22A C4S H22C 136.7 . . ? H22B C4S H22C 97.5 . . ? C4S C5S C6S 118.3 . . ? H22A C5S H22B 76.6 . . ? C7S C6S C5S 119.1 . . ? C2S C7S C6S 120.9 . . ? C10S C8S C14S 119.1 . . ? C10S C8S C9S 119.8 . . ? C14S C8S C9S 121.1 . . ? C10S C8S H33A 46.8 . . ? C14S C8S H33A 96.1 . . ? C9S C8S H33A 124.6 . . ? C8S C9S H9SA 109.5 . . ? C8S C9S H9SB 109.6 . . ? H9SA C9S H9SB 109.6 . . ? C8S C9S H9SC 109.3 . . ? H9SA C9S H9SC 109.5 . . ? H9SB C9S H9SC 109.3 . . ? C8S C9S H19A 111.8 . . ? H9SA C9S H19A 60.2 . . ? H9SB C9S H19A 138.4 . . ? H9SC C9S H19A 51.5 . . ? C8S C9S H20A 97.1 . . ? H9SA C9S H20A 140.0 . . ? H9SC C9S H20A 87.9 . . ? C8S C9S H35D 171.9 . . ? H9SA C9S H35D 77.9 . . ? H9SB C9S H35D 63.8 . . ? H9SC C9S H35D 70.1 . . ? C11S C10S C8S 121.0 . . ? C11S C10S H10A 119.4 . . ? C8S C10S H10A 119.6 . . ? C8S C10S H17A 127.3 . . ? H10A C10S H17A 105.1 . . ? C11S C10S H32A 64.4 . . ? C8S C10S H32A 112.5 . . ? H10A C10S H32A 92.8 . . ? C11S C10S H33A 80.9 . . ? C8S C10S H33A 74.3 . . ? H10A C10S H33A 115.8 . . ? C10S C11S C12S 121.7 . . ? C10S C11S H11A 119.1 . . ? C12S C11S H11A 119.2 . . ? C10S C11S H17A 87.7 . . ? C12S C11S H17A 109.6 . . ? H11A C11S H17A 72.3 . . ? C10S C11S H32A 55.2 . . ? C12S C11S H32A 116.6 . . ? H11A C11S H32A 97.3 . . ? C11S C12S C13S 118.3 . . ? C11S C12S H12A 120.8 . . ? C13S C12S H12A 120.9 . . ? C11S C12S H15A 138.8 . . ? C13S C12S H15A 102.4 . . ? C14S C13S C12S 119.0 . . ? C14S C13S H13A 120.4 . . ? C12S C13S H13A 120.6 . . ? C14S C13S H15B 139.3 . . ? C12S C13S H15B 76.9 . . ? H13A C13S H15B 58.5 . . ? C14S C13S H15C 135.6 . . ? C12S C13S H15C 84.5 . . ? H13A C13S H15C 52.6 . . ? C8S C14S C13S 120.9 . . ? C8S C14S H14A 119.6 . . ? C13S C14S H14A 119.5 . . ? C8S C14S H21A 135.1 . . ? C13S C14S H21A 102.6 . . ? H12A C15S H13A 152.9 . . ? H13A C15S H15A 153.1 . . ? H12A C15S H15B 103.5 . . ? H13A C15S H15B 67.7 . . ? H12A C15S H15C 114.0 . . ? H13A C15S H15C 51.5 . . ? C17S C16S C21S 119.0 . . ? C17S C16S C15S 119.7 . . ? C21S C16S C15S 121.2 . . ? C18S C17S C16S 120.9 . . ? C17S C18S C19S 121.8 . . ? H10A C18S H18A 68.5 . . ? H10A C18S H33A 115.0 . . ? C18S C19S C20S 118.4 . . ? H9SA C19S H9SC 88.1 . . ? H9SA C19S H19A 61.2 . . ? H9SC C19S H19A 62.1 . . ? H9SA C19S H34D 130.9 . . ? C21S C20S C19S 118.9 . . ? H9SB C20S H9SC 78.6 . . ? H9SC C20S H20A 83.6 . . ? C16S C21S C20S 121.0 . . ? C23S C22S H4SA 145.4 . . ? C23S C22S H22A 109.5 . . ? C23S C22S H22B 109.5 . . ? H22A C22S H22B 109.5 . . ? C23S C22S H22C 109.5 . . ? H22A C22S H22C 109.5 . . ? H22B C22S H22C 109.5 . . ? C24S C23S C28S 118.9 . . ? C24S C23S C22S 119.8 . . ? C28S C23S C22S 121.3 . . ? C25S C24S C23S 120.9 . . ? C23S C24S H1SA 120.7 . . ? C25S C24S H24A 119.5 . . ? C23S C24S H24A 119.5 . . ? C24S C25S C26S 121.9 . . ? C24S C25S H1SA 78.2 . . ? C26S C25S H1SA 105.2 . . ? C24S C25S H1SC 93.9 . . ? C26S C25S H1SC 131.0 . . ? C24S C25S H25A 119.1 . . ? C26S C25S H25A 119.0 . . ? C25S C26S C27S 118.2 . . ? C25S C26S H26A 120.9 . . ? C27S C26S H26A 120.9 . . ? C28S C27S C26S 119.0 . . ? C28S C27S H27A 120.5 . . ? C26S C27S H27A 120.5 . . ? C23S C28S C27S 121.0 . . ? C23S C28S H28A 119.5 . . ? C27S C28S H28A 119.5 . . ? C31S C30S C35S 119.0 . . ? C31S C30S C29S 119.8 . . ? C35S C30S C29S 121.2 . . ? C32S C31S C30S 120.9 . . ? C31S C32S C33S 121.9 . . ? H10A C32S H32A 92.9 . . ? C32S C33S C34S 118.3 . . ? H10A C33S H33A 98.2 . . ? C35S C34S C33S 119.0 . . ? H9SA C34S H9SC 77.7 . . ? H9SA C34S H19A 46.9 . . ? H9SC C34S H19A 56.2 . . ? H9SA C34S H34D 141.5 . . ? H9SC C34S H34D 65.0 . . ? C30S C35S C34S 121.0 . . ? H9SA C35S H9SB 128.8 . . ? H9SA C35S H9SC 111.5 . . ? H9SB C35S H9SC 94.3 . . ? H9SA C35S H19A 67.8 . . ? H9SB C35S H19A 143.2 . . ? H9SC C35S H19A 50.8 . . ? H9SA C35S H20A 140.3 . . ? H9SC C35S H20A 72.3 . . ? H9SA C35S H35D 135.4 . . ? H9SB C35S H35D 87.2 . . ? H9SC C35S H35D 87.0 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.449 _refine_diff_density_min -0.817 _refine_diff_density_rms 0.158