# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'E Bouwman' 'Raja Angamuthu' 'Lodewijk Gelauff' 'Maxime A Siegler' 'Anthony L Spek' _publ_contact_author_name 'E Bouwman' _publ_contact_author_email BOUWMAN@CHEM.LEIDENUNIV.NL _publ_section_title ; A molecular cage of nickel(II) and copper(I): a [{Ni(L)2}2(CuI)6] cluster resembling the active site of nickel-containing enzymes ; # Attachment 'Angamuthu-NiSCuI.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 715787' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H60 Cu6 I6 Ni2 S8' _chemical_formula_sum 'C44 H60 Cu6 I6 Ni2 S8' _chemical_formula_weight 2105.46 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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' _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 11.6566(5) _cell_length_b 14.1559(4) _cell_length_c 19.9857(7) _cell_angle_alpha 86.088(1) _cell_angle_beta 84.143(1) _cell_angle_gamma 70.505(2) _cell_volume 3090.49(19) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 21097 _cell_measurement_theta_min 1.53 _cell_measurement_theta_max 25.98 _exptl_crystal_description needle _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.263 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2000 _exptl_absorpt_coefficient_mu 5.915 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.48 _exptl_absorpt_correction_T_max 0.87 _exptl_absorpt_process_details '(SADABS; Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67305 _diffrn_reflns_av_R_equivalents 0.0632 _diffrn_reflns_av_sigmaI/netI 0.0602 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12170 _reflns_number_gt 8494 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'PEAKREF (Schreurs, 2005)' _computing_data_reduction 'EVALCCD (Duisenberg et al., 2003)' _computing_structure_solution 'DIRDIF08 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0224P)^2^+4.5087P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12170 _refine_ls_number_parameters 607 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0742 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0634 _refine_ls_wR_factor_gt 0.0553 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.002 _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 I1 I 0.87639(3) 0.28240(3) 0.462675(18) 0.02382(10) Uani 1 1 d . . . I2 I 0.70348(3) 0.06027(3) 0.404672(17) 0.02146(9) Uani 1 1 d . . . I3 I 0.48961(3) 0.15636(3) 0.219280(19) 0.02343(10) Uani 1 1 d . . . I1A I 0.70682(3) 0.16273(3) 0.029693(17) 0.02199(9) Uani 1 1 d . . . I2A I 1.03605(3) 0.23132(3) 0.085326(17) 0.02056(9) Uani 1 1 d . . . I3A I 0.96129(3) 0.42593(3) 0.266983(18) 0.02278(9) Uani 1 1 d . . . Ni1 Ni 1.01964(6) 0.00094(5) 0.24892(3) 0.01462(16) Uani 1 1 d . . . Ni1A Ni 0.57505(6) 0.44095(5) 0.24711(3) 0.01316(15) Uani 1 1 d . . . Cu1 Cu 0.84972(6) 0.15834(5) 0.38055(3) 0.02191(17) Uani 1 1 d . . . Cu1A Cu 0.83205(6) 0.34066(5) 0.33917(3) 0.02210(17) Uani 1 1 d . . . Cu2 Cu 0.91959(6) 0.28512(5) 0.20388(3) 0.02253(17) Uani 1 1 d . . . Cu2A Cu 0.67586(6) 0.15503(5) 0.28526(3) 0.02032(16) Uani 1 1 d . . . Cu3 Cu 0.86954(6) 0.15395(5) 0.11139(3) 0.02087(17) Uani 1 1 d . . . Cu3A Cu 0.63770(6) 0.22600(5) 0.15077(3) 0.02116(17) Uani 1 1 d . . . S6A S 0.65213(12) 0.32078(10) 0.31923(6) 0.0156(3) Uani 1 1 d . . . S6 S 0.98489(12) 0.14804(10) 0.28739(6) 0.0157(3) Uani 1 1 d . . . S9A S 0.42599(12) 0.51771(10) 0.32108(6) 0.0159(3) Uani 1 1 d . . . S9 S 1.19305(12) -0.06093(10) 0.29645(7) 0.0183(3) Uani 1 1 d . . . S16A S 0.70900(12) 0.35146(10) 0.17218(6) 0.0153(3) Uani 1 1 d . . . S16 S 0.84279(12) 0.06499(10) 0.20805(6) 0.0156(3) Uani 1 1 d . . . S19A S 0.51382(12) 0.56653(10) 0.17470(6) 0.0152(3) Uani 1 1 d . . . S19 S 1.05192(13) -0.14418(10) 0.20462(7) 0.0182(3) Uani 1 1 d . . . C4A C 0.3587(5) 0.3559(4) 0.3581(3) 0.0228(14) Uani 1 1 d . . . H4A1 H 0.4009 0.3301 0.3148 0.034 Uiso 1 1 calc R . . H4A2 H 0.2748 0.3984 0.3515 0.034 Uiso 1 1 calc R . . H4A3 H 0.3575 0.2996 0.3893 0.034 Uiso 1 1 calc R . . C4 C 1.1231(5) 0.0198(4) 0.4174(2) 0.0239(14) Uani 1 1 d . . . H4A H 1.1131 0.0722 0.4492 0.036 Uiso 1 1 calc R . . H4B H 1.1689 -0.0456 0.4371 0.036 Uiso 1 1 calc R . . H4C H 1.0425 0.0194 0.4077 0.036 Uiso 1 1 calc R . . C5A C 0.3566(5) 0.4650(4) 0.4522(3) 0.0207(13) Uani 1 1 d . . . H5A1 H 0.3511 0.4123 0.4856 0.031 Uiso 1 1 calc R . . H5A2 H 0.2742 0.5083 0.4429 0.031 Uiso 1 1 calc R . . H5A3 H 0.4002 0.5051 0.4698 0.031 Uiso 1 1 calc R . . C5 C 1.3240(5) 0.0305(4) 0.3643(3) 0.0268(14) Uani 1 1 d . . . H5A H 1.3675 0.0438 0.3221 0.040 Uiso 1 1 calc R . . H5B H 1.3658 -0.0377 0.3814 0.040 Uiso 1 1 calc R . . H5C H 1.3227 0.0788 0.3975 0.040 Uiso 1 1 calc R . . C7A C 0.5571(5) 0.3575(4) 0.3982(2) 0.0172(13) Uani 1 1 d . . . H7A1 H 0.5595 0.2964 0.4261 0.021 Uiso 1 1 calc R . . H7A2 H 0.5916 0.3980 0.4234 0.021 Uiso 1 1 calc R . . C7 C 1.1302(5) 0.1413(4) 0.3169(3) 0.0185(13) Uani 1 1 d . . . H7A H 1.1847 0.1525 0.2781 0.022 Uiso 1 1 calc R . . H7B H 1.1161 0.1955 0.3487 0.022 Uiso 1 1 calc R . . C8 C 1.1932(5) 0.0408(4) 0.3518(3) 0.0199(13) Uani 1 1 d . . . C8A C 0.4255(5) 0.4172(4) 0.3874(3) 0.0179(13) Uani 1 1 d . . . C14 C 0.9627(5) -0.0915(4) 0.0842(3) 0.0278(15) Uani 1 1 d . . . H14A H 0.8953 -0.0736 0.0551 0.042 Uiso 1 1 calc R . . H14B H 1.0315 -0.1463 0.0646 0.042 Uiso 1 1 calc R . . H14C H 0.9886 -0.0331 0.0881 0.042 Uiso 1 1 calc R . . C14A C 0.7347(5) 0.5752(4) 0.1314(3) 0.0260(14) Uani 1 1 d . . . H14D H 0.7605 0.5381 0.1735 0.039 Uiso 1 1 calc R . . H14E H 0.7001 0.6471 0.1397 0.039 Uiso 1 1 calc R . . H14F H 0.8054 0.5633 0.0981 0.039 Uiso 1 1 calc R . . C15A C 0.5914(5) 0.5990(4) 0.0416(3) 0.0250(14) Uani 1 1 d . . . H15A H 0.6591 0.5899 0.0067 0.037 Uiso 1 1 calc R . . H15B H 0.5551 0.6702 0.0515 0.037 Uiso 1 1 calc R . . H15C H 0.5294 0.5751 0.0258 0.037 Uiso 1 1 calc R . . C15 C 0.8941(5) -0.2241(4) 0.1514(3) 0.0286(15) Uani 1 1 d . . . H15D H 0.8613 -0.2409 0.1960 0.043 Uiso 1 1 calc R . . H15E H 0.9700 -0.2777 0.1380 0.043 Uiso 1 1 calc R . . H15F H 0.8344 -0.2169 0.1186 0.043 Uiso 1 1 calc R . . C17 C 0.8084(5) -0.0457(4) 0.1867(3) 0.0183(13) Uani 1 1 d . . . H17A H 0.7780 -0.0754 0.2281 0.022 Uiso 1 1 calc R . . H17B H 0.7428 -0.0252 0.1555 0.022 Uiso 1 1 calc R . . C17A C 0.6842(5) 0.4281(4) 0.0938(3) 0.0218(13) Uani 1 1 d . . . H17C H 0.7620 0.4111 0.0649 0.026 Uiso 1 1 calc R . . H17D H 0.6242 0.4111 0.0695 0.026 Uiso 1 1 calc R . . C18A C 0.6384(5) 0.5398(4) 0.1047(3) 0.0182(13) Uani 1 1 d . . . C18 C 0.9205(5) -0.1248(4) 0.1537(3) 0.0189(13) Uani 1 1 d . . . C101 C 1.3073(5) -0.0662(4) 0.2290(3) 0.0178(13) Uani 1 1 d . . . C102 C 0.4777(5) 0.6047(4) 0.3590(2) 0.0148(12) Uani 1 1 d . . . C111 C 1.2808(5) -0.0080(4) 0.1702(3) 0.0205(13) Uani 1 1 d . . . H111 H 1.2021 0.0403 0.1664 0.025 Uiso 1 1 calc R . . C112 C 0.3931(5) 0.6797(4) 0.3961(3) 0.0183(13) Uani 1 1 d . . . H112 H 0.3097 0.6835 0.4014 0.022 Uiso 1 1 calc R . . C121 C 1.3690(5) -0.0207(4) 0.1178(3) 0.0234(14) Uani 1 1 d . . . H121 H 1.3501 0.0193 0.0777 0.028 Uiso 1 1 calc R . . C122 C 0.4299(5) 0.7489(4) 0.4256(3) 0.0210(14) Uani 1 1 d . . . H122 H 0.3716 0.7987 0.4524 0.025 Uiso 1 1 calc R . . C131 C 1.4857(5) -0.0904(4) 0.1212(3) 0.0232(14) Uani 1 1 d . . . C132 C 0.5494(5) 0.7475(4) 0.4169(3) 0.0225(14) Uani 1 1 d . . . C141 C 1.5103(5) -0.1458(4) 0.1807(3) 0.0268(15) Uani 1 1 d . . . H141 H 1.5898 -0.1924 0.1850 0.032 Uiso 1 1 calc R . . C142 C 0.6331(5) 0.6737(4) 0.3771(3) 0.0203(13) Uani 1 1 d . . . H142 H 0.7150 0.6733 0.3690 0.024 Uiso 1 1 calc R . . C151 C 1.4230(5) -0.1355(4) 0.2340(3) 0.0237(14) Uani 1 1 d . . . H151 H 1.4419 -0.1757 0.2740 0.028 Uiso 1 1 calc R . . C152 C 0.5992(5) 0.6013(4) 0.3491(3) 0.0184(13) Uani 1 1 d . . . H152 H 0.6578 0.5500 0.3236 0.022 Uiso 1 1 calc R . . C161 C 1.5793(5) -0.1027(5) 0.0625(3) 0.0314(16) Uani 1 1 d . . . H16A H 1.6098 -0.0457 0.0590 0.047 Uiso 1 1 calc R . . H16B H 1.5422 -0.1053 0.0211 0.047 Uiso 1 1 calc R . . H16C H 1.6473 -0.1650 0.0688 0.047 Uiso 1 1 calc R . . C162 C 0.5903(6) 0.8225(4) 0.4490(3) 0.0333(16) Uani 1 1 d . . . H16D H 0.6581 0.7871 0.4763 0.050 Uiso 1 1 calc R . . H16E H 0.5222 0.8653 0.4777 0.050 Uiso 1 1 calc R . . H16F H 0.6173 0.8640 0.4138 0.050 Uiso 1 1 calc R . . C201 C 1.0272(5) -0.2212(4) 0.2745(3) 0.0216(13) Uani 1 1 d . . . C202 C 0.3876(4) 0.5470(4) 0.1420(2) 0.0127(12) Uani 1 1 d . . . C211 C 1.0933(5) -0.3232(4) 0.2727(3) 0.0240(14) Uani 1 1 d . . . H211 H 1.1513 -0.3494 0.2360 0.029 Uiso 1 1 calc R . . C212 C 0.3608(5) 0.4583(4) 0.1552(3) 0.0173(13) Uani 1 1 d . . . H212 H 0.4138 0.4041 0.1796 0.021 Uiso 1 1 calc R . . C221 C 1.0730(6) -0.3853(4) 0.3251(3) 0.0299(15) Uani 1 1 d . . . H221 H 1.1168 -0.4551 0.3237 0.036 Uiso 1 1 calc R . . C222 C 0.2576(5) 0.4497(4) 0.1328(3) 0.0193(13) Uani 1 1 d . . . H222 H 0.2389 0.3895 0.1426 0.023 Uiso 1 1 calc R . . C231 C 0.9906(5) -0.3490(4) 0.3798(3) 0.0277(15) Uani 1 1 d . . . C232 C 0.1799(5) 0.5270(4) 0.0961(3) 0.0204(13) Uani 1 1 d . . . C241 C 0.9297(5) -0.2467(5) 0.3815(3) 0.0282(15) Uani 1 1 d . . . H241 H 0.8750 -0.2204 0.4194 0.034 Uiso 1 1 calc R . . C242 C 0.2085(5) 0.6139(4) 0.0825(3) 0.0200(13) Uani 1 1 d . . . H242 H 0.1577 0.6667 0.0561 0.024 Uiso 1 1 calc R . . C251 C 0.9464(5) -0.1819(4) 0.3296(3) 0.0236(14) Uani 1 1 d . . . H251 H 0.9036 -0.1120 0.3314 0.028 Uiso 1 1 calc R . . C252 C 0.3096(5) 0.6254(4) 0.1066(3) 0.0181(13) Uani 1 1 d . . . H252 H 0.3255 0.6870 0.0989 0.022 Uiso 1 1 calc R . . C261 C 0.9670(6) -0.4201(5) 0.4357(3) 0.0447(19) Uani 1 1 d . . . H26A H 1.0430 -0.4553 0.4566 0.067 Uiso 1 1 calc R . . H26B H 0.9374 -0.4690 0.4170 0.067 Uiso 1 1 calc R . . H26C H 0.9054 -0.3819 0.4697 0.067 Uiso 1 1 calc R . . C262 C 0.0687(5) 0.5154(5) 0.0712(3) 0.0302(15) Uani 1 1 d . . . H26D H 0.0280 0.5747 0.0436 0.045 Uiso 1 1 calc R . . H26E H 0.0126 0.5081 0.1097 0.045 Uiso 1 1 calc R . . H26F H 0.0927 0.4557 0.0441 0.045 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 I1 0.0268(2) 0.0291(2) 0.01363(19) -0.00717(17) -0.00372(16) -0.00480(18) I2 0.0292(2) 0.0179(2) 0.01561(19) 0.00144(16) 0.00091(17) -0.00679(17) I3 0.0235(2) 0.0248(2) 0.0247(2) -0.00278(17) -0.00223(17) -0.01102(18) I1A 0.0323(2) 0.0217(2) 0.01360(19) -0.00010(16) -0.00667(17) -0.00969(18) I2A 0.0245(2) 0.0215(2) 0.01580(19) -0.00161(16) 0.00127(16) -0.00850(17) I3A 0.0283(2) 0.0223(2) 0.0217(2) -0.00313(17) -0.00386(17) -0.01253(18) Ni1 0.0174(4) 0.0122(4) 0.0133(4) -0.0009(3) -0.0017(3) -0.0034(3) Ni1A 0.0158(4) 0.0129(4) 0.0090(3) -0.0001(3) -0.0013(3) -0.0023(3) Cu1 0.0260(4) 0.0227(4) 0.0163(4) -0.0026(3) -0.0005(3) -0.0069(3) Cu1A 0.0240(4) 0.0240(4) 0.0188(4) -0.0003(3) -0.0037(3) -0.0081(3) Cu2 0.0279(4) 0.0218(4) 0.0183(4) -0.0048(3) -0.0005(3) -0.0084(3) Cu2A 0.0244(4) 0.0188(4) 0.0162(4) -0.0009(3) -0.0019(3) -0.0049(3) Cu3 0.0257(4) 0.0221(4) 0.0154(4) 0.0005(3) -0.0017(3) -0.0088(3) Cu3A 0.0247(4) 0.0205(4) 0.0191(4) -0.0019(3) -0.0023(3) -0.0081(3) S6A 0.0187(8) 0.0155(7) 0.0102(7) -0.0009(6) -0.0007(6) -0.0026(6) S6 0.0187(8) 0.0148(7) 0.0127(7) -0.0017(6) -0.0036(6) -0.0034(6) S9A 0.0179(8) 0.0142(7) 0.0134(7) -0.0010(6) -0.0007(6) -0.0027(6) S9 0.0192(8) 0.0172(8) 0.0168(7) 0.0006(6) -0.0012(6) -0.0040(6) S16A 0.0203(8) 0.0136(7) 0.0105(7) -0.0019(6) -0.0010(6) -0.0033(6) S16 0.0195(8) 0.0141(7) 0.0120(7) -0.0010(6) -0.0023(6) -0.0035(6) S19A 0.0172(8) 0.0158(7) 0.0116(7) 0.0014(6) -0.0025(6) -0.0043(6) S19 0.0215(8) 0.0146(7) 0.0173(7) -0.0015(6) -0.0002(6) -0.0047(6) C4A 0.023(3) 0.020(3) 0.025(3) -0.002(3) 0.000(3) -0.007(3) C4 0.031(4) 0.028(3) 0.011(3) 0.003(3) -0.002(3) -0.007(3) C5A 0.019(3) 0.020(3) 0.019(3) 0.001(3) 0.004(3) -0.004(3) C5 0.025(3) 0.026(3) 0.030(4) 0.000(3) -0.006(3) -0.007(3) C7A 0.022(3) 0.021(3) 0.006(3) -0.001(2) -0.003(2) -0.003(3) C7 0.018(3) 0.017(3) 0.019(3) -0.004(3) -0.001(3) -0.004(3) C8 0.026(3) 0.017(3) 0.016(3) -0.003(2) -0.004(3) -0.004(3) C8A 0.020(3) 0.015(3) 0.017(3) 0.001(2) 0.005(2) -0.006(3) C14 0.040(4) 0.025(3) 0.017(3) -0.009(3) -0.002(3) -0.007(3) C14A 0.015(3) 0.024(3) 0.038(4) 0.001(3) 0.002(3) -0.008(3) C15A 0.029(4) 0.029(4) 0.013(3) 0.003(3) 0.003(3) -0.007(3) C15 0.033(4) 0.019(3) 0.037(4) -0.009(3) -0.008(3) -0.010(3) C17 0.022(3) 0.017(3) 0.017(3) -0.002(3) -0.005(3) -0.008(3) C17A 0.026(3) 0.023(3) 0.014(3) 0.001(3) -0.001(3) -0.006(3) C18A 0.017(3) 0.021(3) 0.015(3) 0.002(3) 0.008(2) -0.007(3) C18 0.024(3) 0.015(3) 0.016(3) -0.005(2) -0.003(3) -0.003(3) C101 0.019(3) 0.017(3) 0.019(3) -0.003(3) -0.001(3) -0.007(3) C102 0.018(3) 0.012(3) 0.011(3) 0.006(2) -0.001(2) -0.001(2) C111 0.021(3) 0.025(3) 0.015(3) 0.001(3) -0.002(3) -0.007(3) C112 0.018(3) 0.015(3) 0.021(3) 0.005(3) -0.004(3) -0.006(3) C121 0.029(4) 0.026(3) 0.018(3) 0.005(3) -0.008(3) -0.013(3) C122 0.032(4) 0.009(3) 0.015(3) 0.001(2) 0.002(3) 0.000(3) C131 0.023(3) 0.027(3) 0.022(3) -0.008(3) 0.002(3) -0.012(3) C132 0.030(4) 0.016(3) 0.023(3) -0.001(3) -0.005(3) -0.008(3) C141 0.024(3) 0.025(3) 0.028(4) -0.004(3) 0.000(3) -0.004(3) C142 0.018(3) 0.020(3) 0.023(3) 0.004(3) -0.001(3) -0.008(3) C151 0.029(4) 0.018(3) 0.020(3) 0.001(3) -0.010(3) 0.001(3) C152 0.017(3) 0.018(3) 0.014(3) -0.002(2) -0.002(2) 0.001(3) C161 0.027(4) 0.037(4) 0.028(4) -0.002(3) 0.005(3) -0.008(3) C162 0.036(4) 0.033(4) 0.033(4) -0.011(3) -0.001(3) -0.013(3) C201 0.024(3) 0.019(3) 0.025(3) 0.003(3) -0.010(3) -0.010(3) C202 0.008(3) 0.016(3) 0.013(3) -0.005(2) 0.000(2) -0.002(2) C211 0.025(3) 0.019(3) 0.027(3) -0.002(3) -0.009(3) -0.004(3) C212 0.020(3) 0.016(3) 0.015(3) 0.004(2) -0.006(2) -0.005(3) C221 0.038(4) 0.020(3) 0.037(4) 0.007(3) -0.022(3) -0.012(3) C222 0.024(3) 0.021(3) 0.016(3) -0.004(3) 0.000(3) -0.011(3) C231 0.033(4) 0.027(4) 0.032(4) 0.011(3) -0.021(3) -0.019(3) C232 0.019(3) 0.023(3) 0.016(3) 0.000(3) 0.002(3) -0.004(3) C241 0.029(4) 0.037(4) 0.023(3) -0.003(3) -0.001(3) -0.017(3) C242 0.017(3) 0.026(3) 0.013(3) 0.005(3) -0.001(2) -0.001(3) C251 0.026(3) 0.019(3) 0.023(3) 0.003(3) 0.001(3) -0.005(3) C252 0.016(3) 0.019(3) 0.016(3) 0.001(3) -0.002(2) -0.002(3) C261 0.060(5) 0.048(4) 0.036(4) 0.027(3) -0.023(4) -0.031(4) C262 0.024(4) 0.036(4) 0.031(4) 0.002(3) -0.009(3) -0.009(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Cu1 2.5955(8) . ? I1 Cu1A 2.5959(8) . ? I2 Cu1 2.5271(8) . ? I2 Cu2A 2.6514(8) . ? I3 Cu3A 2.5092(8) . ? I3 Cu2A 2.6470(8) . ? I1A Cu3A 2.5929(7) . ? I1A Cu3 2.5935(8) . ? I2A Cu3 2.5244(8) . ? I2A Cu2 2.6337(7) . ? I3A Cu1A 2.5181(8) . ? I3A Cu2 2.6296(7) . ? Ni1 S6 2.1641(14) . ? Ni1 S16 2.1757(15) . ? Ni1 S19 2.1932(14) . ? Ni1 S9 2.2028(16) . ? Ni1 Cu1 3.5495(9) . ? Ni1 Cu3 3.5982(10) . ? Ni1 Cu2 3.8655(9) . ? Ni1 Ni1A 6.6421(9) . ? Ni1A S6A 2.1652(15) . ? Ni1A S16A 2.1788(14) . ? Ni1A S19A 2.1856(15) . ? Ni1A S9A 2.1954(14) . ? Ni1A Cu1A 3.5078(10) . ? Ni1A Cu3A 3.5396(9) . ? Ni1A Cu2A 3.8641(9) . ? Cu1 S6 2.2925(14) . ? Cu1 Cu2 3.9844(9) . ? Cu1 Cu3 5.3644(9) . ? Cu1 Cu1A 2.6032(10) . ? Cu1 Cu2A 2.9324(10) . ? Cu1A S6A 2.2838(15) . ? Cu1A Cu2 2.8568(9) . ? Cu2 S6 2.4417(15) . ? Cu2 S16A 2.4509(15) . ? Cu2 Cu3 2.9353(9) . ? Cu2 Cu2A 4.0309(10) . ? Cu2A S6A 2.4059(14) . ? Cu2A S16 2.4067(14) . ? Cu2A Cu3A 2.8301(9) . ? Cu3 S16 2.2853(14) . ? Cu3 Cu3A 2.6075(10) . ? Cu3A S16A 2.2780(15) . ? S6A C7A 1.833(5) . ? S6 C7 1.821(5) . ? S9A C102 1.781(5) . ? S9A C8A 1.877(5) . ? S9 C101 1.782(5) . ? S9 C8 1.875(5) . ? S16A C17A 1.834(5) . ? S16 C17 1.828(5) . ? S19A C202 1.778(5) . ? S19A C18A 1.871(5) . ? S19 C201 1.773(6) . ? S19 C18 1.860(6) . ? C4A C8A 1.521(7) . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? C4 C8 1.538(7) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5A C8A 1.526(7) . ? C5A H5A1 0.9800 . ? C5A H5A2 0.9800 . ? C5A H5A3 0.9800 . ? C5 C8 1.528(7) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C7A C8A 1.514(7) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C7 C8 1.523(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C14 C18 1.523(7) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14A C18A 1.527(7) . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A H14F 0.9800 . ? C15A C18A 1.511(7) . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C15 C18 1.540(7) . ? C15 H15D 0.9800 . ? C15 H15E 0.9800 . ? C15 H15F 0.9800 . ? C17 C18 1.531(7) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17A C18A 1.513(7) . ? C17A H17C 0.9900 . ? C17A H17D 0.9900 . ? C101 C151 1.386(7) . ? C101 C111 1.389(7) . ? C102 C112 1.381(7) . ? C102 C152 1.396(7) . ? C111 C121 1.367(7) . ? C111 H111 0.9500 . ? C112 C122 1.379(7) . ? C112 H112 0.9500 . ? C121 C131 1.394(8) . ? C121 H121 0.9500 . ? C122 C132 1.380(8) . ? C122 H122 0.9500 . ? C131 C141 1.379(8) . ? C131 C161 1.497(7) . ? C132 C142 1.398(7) . ? C132 C162 1.502(8) . ? C141 C151 1.375(7) . ? C141 H141 0.9500 . ? C142 C152 1.382(7) . ? C142 H142 0.9500 . ? C151 H151 0.9500 . ? C152 H152 0.9500 . ? C161 H16A 0.9800 . ? C161 H16B 0.9800 . ? C161 H16C 0.9800 . ? C162 H16D 0.9800 . ? C162 H16E 0.9800 . ? C162 H16F 0.9800 . ? C201 C251 1.389(7) . ? C201 C211 1.392(7) . ? C202 C252 1.383(7) . ? C202 C212 1.394(7) . ? C211 C221 1.373(8) . ? C211 H211 0.9500 . ? C212 C222 1.370(7) . ? C212 H212 0.9500 . ? C221 C231 1.384(8) . ? C221 H221 0.9500 . ? C222 C232 1.386(7) . ? C222 H222 0.9500 . ? C231 C241 1.385(8) . ? C231 C261 1.520(8) . ? C232 C242 1.382(7) . ? C232 C262 1.496(8) . ? C241 C251 1.379(7) . ? C241 H241 0.9500 . ? C242 C252 1.378(7) . ? C242 H242 0.9500 . ? C251 H251 0.9500 . ? C252 H252 0.9500 . ? C261 H26A 0.9800 . ? C261 H26B 0.9800 . ? C261 H26C 0.9800 . ? C262 H26D 0.9800 . ? C262 H26E 0.9800 . ? C262 H26F 0.9800 . ? 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 Cu1 I1 Cu1A 60.19(2) . . ? Cu1 I2 Cu2A 68.93(2) . . ? Cu3A I3 Cu2A 66.52(2) . . ? Cu3A I1A Cu3 60.36(2) . . ? Cu3 I2A Cu2 69.33(2) . . ? Cu1A I3A Cu2 67.38(2) . . ? S6 Ni1 S16 85.82(5) . . ? S6 Ni1 S19 176.89(6) . . ? S16 Ni1 S19 92.08(6) . . ? S6 Ni1 S9 92.17(6) . . ? S16 Ni1 S9 176.47(6) . . ? S19 Ni1 S9 90.04(6) . . ? S6A Ni1A S16A 86.66(5) . . ? S6A Ni1A S19A 174.18(6) . . ? S16A Ni1A S19A 91.79(5) . . ? S6A Ni1A S9A 91.83(5) . . ? S16A Ni1A S9A 172.31(6) . . ? S19A Ni1A S9A 90.44(5) . . ? S6 Cu1 I2 126.61(4) . . ? S6 Cu1 I1 109.11(4) . . ? I2 Cu1 I1 124.21(3) . . ? S6 Cu1 Cu1A 72.52(4) . . ? I2 Cu1 Cu1A 135.68(3) . . ? I1 Cu1 Cu1A 59.91(2) . . ? S6 Cu1 Cu2A 85.42(4) . . ? I2 Cu1 Cu2A 57.54(2) . . ? I1 Cu1 Cu2A 138.09(3) . . ? Cu1A Cu1 Cu2A 89.94(3) . . ? S6A Cu1A I3A 129.63(4) . . ? S6A Cu1A I1 108.50(4) . . ? I3A Cu1A I1 121.31(3) . . ? S6A Cu1A Cu1 74.18(4) . . ? I3A Cu1A Cu1 137.00(3) . . ? I1 Cu1A Cu1 59.90(2) . . ? S6A Cu1A Cu2 88.04(4) . . ? I3A Cu1A Cu2 58.17(2) . . ? I1 Cu1A Cu2 141.21(3) . . ? Cu1 Cu1A Cu2 93.62(3) . . ? S6 Cu2 S16A 122.29(5) . . ? S6 Cu2 I3A 98.61(4) . . ? S16A Cu2 I3A 107.65(4) . . ? S6 Cu2 I2A 110.40(4) . . ? S16A Cu2 I2A 99.90(4) . . ? I3A Cu2 I2A 119.38(3) . . ? S6 Cu2 Cu1A 65.99(4) . . ? S16A Cu2 Cu1A 89.23(4) . . ? I3A Cu2 Cu1A 54.45(2) . . ? I2A Cu2 Cu1A 170.51(3) . . ? S6 Cu2 Cu3 91.84(4) . . ? S16A Cu2 Cu3 68.30(4) . . ? I3A Cu2 Cu3 169.24(3) . . ? I2A Cu2 Cu3 53.578(19) . . ? Cu1A Cu2 Cu3 133.70(3) . . ? S6A Cu2A S16 121.94(5) . . ? S6A Cu2A I3 110.94(4) . . ? S16 Cu2A I3 99.81(4) . . ? S6A Cu2A I2 98.71(4) . . ? S16 Cu2A I2 108.24(4) . . ? I3 Cu2A I2 118.47(3) . . ? S6A Cu2A Cu3A 91.04(4) . . ? S16 Cu2A Cu3A 68.40(4) . . ? I3 Cu2A Cu3A 54.41(2) . . ? I2 Cu2A Cu3A 169.81(3) . . ? S6A Cu2A Cu1 66.46(4) . . ? S16 Cu2A Cu1 89.99(4) . . ? I3 Cu2A Cu1 169.33(3) . . ? I2 Cu2A Cu1 53.53(2) . . ? Cu3A Cu2A Cu1 134.54(3) . . ? S16 Cu3 I2A 125.29(5) . . ? S16 Cu3 I1A 110.75(4) . . ? I2A Cu3 I1A 123.95(3) . . ? S16 Cu3 Cu3A 74.25(4) . . ? I2A Cu3 Cu3A 133.65(3) . . ? I1A Cu3 Cu3A 59.81(2) . . ? S16 Cu3 Cu2 83.55(4) . . ? I2A Cu3 Cu2 57.09(2) . . ? I1A Cu3 Cu2 138.38(3) . . ? Cu3A Cu3 Cu2 89.54(3) . . ? S16A Cu3A I3 130.58(4) . . ? S16A Cu3A I1A 112.04(4) . . ? I3 Cu3A I1A 116.99(3) . . ? S16A Cu3A Cu3 76.93(4) . . ? I3 Cu3A Cu3 134.25(3) . . ? I1A Cu3A Cu3 59.83(2) . . ? S16A Cu3A Cu2A 87.65(4) . . ? I3 Cu3A Cu2A 59.08(2) . . ? I1A Cu3A Cu2A 138.98(3) . . ? Cu3 Cu3A Cu2A 92.90(3) . . ? C7A S6A Ni1A 105.04(17) . . ? C7A S6A Cu1A 103.14(18) . . ? Ni1A S6A Cu1A 104.05(6) . . ? C7A S6A Cu2A 114.61(18) . . ? Ni1A S6A Cu2A 115.32(6) . . ? Cu1A S6A Cu2A 113.35(6) . . ? C7 S6 Ni1 103.88(17) . . ? C7 S6 Cu1 107.14(18) . . ? Ni1 S6 Cu1 105.55(6) . . ? C7 S6 Cu2 110.89(18) . . ? Ni1 S6 Cu2 113.99(6) . . ? Cu1 S6 Cu2 114.59(6) . . ? C102 S9A C8A 106.0(2) . . ? C102 S9A Ni1A 105.62(17) . . ? C8A S9A Ni1A 103.53(16) . . ? C101 S9 C8 106.4(2) . . ? C101 S9 Ni1 104.23(19) . . ? C8 S9 Ni1 104.29(18) . . ? C17A S16A Ni1A 104.87(17) . . ? C17A S16A Cu3A 101.65(19) . . ? Ni1A S16A Cu3A 105.14(6) . . ? C17A S16A Cu2 116.49(19) . . ? Ni1A S16A Cu2 115.67(6) . . ? Cu3A S16A Cu2 111.52(6) . . ? C17 S16 Ni1 103.01(18) . . ? C17 S16 Cu3 109.13(18) . . ? Ni1 S16 Cu3 107.50(6) . . ? C17 S16 Cu2A 105.95(17) . . ? Ni1 S16 Cu2A 116.09(6) . . ? Cu3 S16 Cu2A 114.38(6) . . ? C202 S19A C18A 105.8(2) . . ? C202 S19A Ni1A 103.55(18) . . ? C18A S19A Ni1A 104.47(18) . . ? C201 S19 C18 104.6(3) . . ? C201 S19 Ni1 103.49(18) . . ? C18 S19 Ni1 105.23(17) . . ? C8A C4A H4A1 109.5 . . ? C8A C4A H4A2 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? C8A C4A H4A3 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? H4A2 C4A H4A3 109.5 . . ? C8 C4 H4A 109.5 . . ? C8 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C8 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C8A C5A H5A1 109.5 . . ? C8A C5A H5A2 109.5 . . ? H5A1 C5A H5A2 109.5 . . ? C8A C5A H5A3 109.5 . . ? H5A1 C5A H5A3 109.5 . . ? H5A2 C5A H5A3 109.5 . . ? C8 C5 H5A 109.5 . . ? C8 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C8 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C8A C7A S6A 112.9(4) . . ? C8A C7A H7A1 109.0 . . ? S6A C7A H7A1 109.0 . . ? C8A C7A H7A2 109.0 . . ? S6A C7A H7A2 109.0 . . ? H7A1 C7A H7A2 107.8 . . ? C8 C7 S6 112.6(4) . . ? C8 C7 H7A 109.1 . . ? S6 C7 H7A 109.1 . . ? C8 C7 H7B 109.1 . . ? S6 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? C7 C8 C5 111.1(4) . . ? C7 C8 C4 113.9(4) . . ? C5 C8 C4 110.5(5) . . ? C7 C8 S9 107.9(4) . . ? C5 C8 S9 110.2(4) . . ? C4 C8 S9 102.9(4) . . ? C7A C8A C4A 112.9(4) . . ? C7A C8A C5A 111.1(4) . . ? C4A C8A C5A 110.7(4) . . ? C7A C8A S9A 107.7(3) . . ? C4A C8A S9A 104.4(4) . . ? C5A C8A S9A 109.7(3) . . ? C18 C14 H14A 109.5 . . ? C18 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C18 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C18A C14A H14D 109.5 . . ? C18A C14A H14E 109.5 . . ? H14D C14A H14E 109.5 . . ? C18A C14A H14F 109.5 . . ? H14D C14A H14F 109.5 . . ? H14E C14A H14F 109.5 . . ? C18A C15A H15A 109.5 . . ? C18A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C18A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C18 C15 H15D 109.5 . . ? C18 C15 H15E 109.5 . . ? H15D C15 H15E 109.5 . . ? C18 C15 H15F 109.5 . . ? H15D C15 H15F 109.5 . . ? H15E C15 H15F 109.5 . . ? C18 C17 S16 112.1(4) . . ? C18 C17 H17A 109.2 . . ? S16 C17 H17A 109.2 . . ? C18 C17 H17B 109.2 . . ? S16 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? C18A C17A S16A 113.6(4) . . ? C18A C17A H17C 108.9 . . ? S16A C17A H17C 108.9 . . ? C18A C17A H17D 108.9 . . ? S16A C17A H17D 108.9 . . ? H17C C17A H17D 107.7 . . ? C15A C18A C17A 111.5(4) . . ? C15A C18A C14A 111.2(4) . . ? C17A C18A C14A 112.2(5) . . ? C15A C18A S19A 110.1(4) . . ? C17A C18A S19A 108.4(3) . . ? C14A C18A S19A 103.2(3) . . ? C14 C18 C17 113.2(5) . . ? C14 C18 C15 111.4(4) . . ? C17 C18 C15 109.5(4) . . ? C14 C18 S19 104.3(4) . . ? C17 C18 S19 108.7(3) . . ? C15 C18 S19 109.6(4) . . ? C151 C101 C111 119.5(5) . . ? C151 C101 S9 118.7(4) . . ? C111 C101 S9 121.7(4) . . ? C112 C102 C152 120.1(5) . . ? C112 C102 S9A 118.4(4) . . ? C152 C102 S9A 121.4(4) . . ? C121 C111 C101 119.4(5) . . ? C121 C111 H111 120.3 . . ? C101 C111 H111 120.3 . . ? C122 C112 C102 119.9(5) . . ? C122 C112 H112 120.1 . . ? C102 C112 H112 120.1 . . ? C111 C121 C131 122.2(5) . . ? C111 C121 H121 118.9 . . ? C131 C121 H121 118.9 . . ? C112 C122 C132 121.4(5) . . ? C112 C122 H122 119.3 . . ? C132 C122 H122 119.3 . . ? C141 C131 C121 117.2(5) . . ? C141 C131 C161 122.3(5) . . ? C121 C131 C161 120.5(5) . . ? C122 C132 C142 118.1(5) . . ? C122 C132 C162 121.8(5) . . ? C142 C132 C162 120.1(5) . . ? C151 C141 C131 121.9(5) . . ? C151 C141 H141 119.1 . . ? C131 C141 H141 119.1 . . ? C152 C142 C132 121.4(5) . . ? C152 C142 H142 119.3 . . ? C132 C142 H142 119.3 . . ? C141 C151 C101 119.8(5) . . ? C141 C151 H151 120.1 . . ? C101 C151 H151 120.1 . . ? C142 C152 C102 119.0(5) . . ? C142 C152 H152 120.5 . . ? C102 C152 H152 120.5 . . ? C131 C161 H16A 109.5 . . ? C131 C161 H16B 109.5 . . ? H16A C161 H16B 109.5 . . ? C131 C161 H16C 109.5 . . ? H16A C161 H16C 109.5 . . ? H16B C161 H16C 109.5 . . ? C132 C162 H16D 109.5 . . ? C132 C162 H16E 109.5 . . ? H16D C162 H16E 109.5 . . ? C132 C162 H16F 109.5 . . ? H16D C162 H16F 109.5 . . ? H16E C162 H16F 109.5 . . ? C251 C201 C211 120.8(5) . . ? C251 C201 S19 121.7(4) . . ? C211 C201 S19 117.5(4) . . ? C252 C202 C212 119.6(5) . . ? C252 C202 S19A 118.2(4) . . ? C212 C202 S19A 122.0(4) . . ? C221 C211 C201 118.8(5) . . ? C221 C211 H211 120.6 . . ? C201 C211 H211 120.6 . . ? C222 C212 C202 119.7(5) . . ? C222 C212 H212 120.1 . . ? C202 C212 H212 120.1 . . ? C211 C221 C231 121.8(5) . . ? C211 C221 H221 119.1 . . ? C231 C221 H221 119.1 . . ? C212 C222 C232 121.3(5) . . ? C212 C222 H222 119.4 . . ? C232 C222 H222 119.4 . . ? C221 C231 C241 118.2(5) . . ? C221 C231 C261 120.6(5) . . ? C241 C231 C261 121.3(6) . . ? C242 C232 C222 118.4(5) . . ? C242 C232 C262 121.2(5) . . ? C222 C232 C262 120.4(5) . . ? C251 C241 C231 121.8(5) . . ? C251 C241 H241 119.1 . . ? C231 C241 H241 119.1 . . ? C252 C242 C232 121.2(5) . . ? C252 C242 H242 119.4 . . ? C232 C242 H242 119.4 . . ? C241 C251 C201 118.6(5) . . ? C241 C251 H251 120.7 . . ? C201 C251 H251 120.7 . . ? C242 C252 C202 119.7(5) . . ? C242 C252 H252 120.1 . . ? C202 C252 H252 120.1 . . ? C231 C261 H26A 109.5 . . ? C231 C261 H26B 109.5 . . ? H26A C261 H26B 109.5 . . ? C231 C261 H26C 109.5 . . ? H26A C261 H26C 109.5 . . ? H26B C261 H26C 109.5 . . ? C232 C262 H26D 109.5 . . ? C232 C262 H26E 109.5 . . ? H26D C262 H26E 109.5 . . ? C232 C262 H26F 109.5 . . ? H26D C262 H26F 109.5 . . ? H26E C262 H26F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu2A I2 Cu1 S6 -53.79(5) . . . . ? Cu2A I2 Cu1 I1 129.34(4) . . . . ? Cu2A I2 Cu1 Cu1A 49.22(4) . . . . ? Cu1A I1 Cu1 S6 55.37(4) . . . . ? Cu1A I1 Cu1 I2 -127.30(4) . . . . ? Cu1A I1 Cu1 Cu2A -49.67(4) . . . . ? Cu2 I3A Cu1A S6A -55.50(5) . . . . ? Cu2 I3A Cu1A I1 134.13(4) . . . . ? Cu2 I3A Cu1A Cu1 56.17(5) . . . . ? Cu1 I1 Cu1A S6A 58.25(4) . . . . ? Cu1 I1 Cu1A I3A -129.56(4) . . . . ? Cu1 I1 Cu1A Cu2 -52.77(5) . . . . ? S6 Cu1 Cu1A S6A 111.55(5) . . . . ? I2 Cu1 Cu1A S6A -13.37(5) . . . . ? I1 Cu1 Cu1A S6A -123.06(4) . . . . ? Cu2A Cu1 Cu1A S6A 26.33(4) . . . . ? S6 Cu1 Cu1A I3A -20.39(6) . . . . ? I2 Cu1 Cu1A I3A -145.31(4) . . . . ? I1 Cu1 Cu1A I3A 105.01(5) . . . . ? Cu2A Cu1 Cu1A I3A -105.60(5) . . . . ? S6 Cu1 Cu1A I1 -125.40(4) . . . . ? I2 Cu1 Cu1A I1 109.68(4) . . . . ? Cu2A Cu1 Cu1A I1 149.39(3) . . . . ? S6 Cu1 Cu1A Cu2 24.62(4) . . . . ? I2 Cu1 Cu1A Cu2 -100.30(4) . . . . ? I1 Cu1 Cu1A Cu2 150.02(3) . . . . ? Cu2A Cu1 Cu1A Cu2 -60.60(3) . . . . ? Cu1A I3A Cu2 S6 -52.12(4) . . . . ? Cu1A I3A Cu2 S16A 75.84(4) . . . . ? Cu1A I3A Cu2 I2A -171.45(4) . . . . ? Cu1A I3A Cu2 Cu3 141.97(17) . . . . ? Cu3 I2A Cu2 S6 76.59(4) . . . . ? Cu3 I2A Cu2 S16A -53.46(4) . . . . ? Cu3 I2A Cu2 I3A -170.30(4) . . . . ? S6A Cu1A Cu2 S6 -98.11(5) . . . . ? I3A Cu1A Cu2 S6 121.31(4) . . . . ? I1 Cu1A Cu2 S6 19.54(6) . . . . ? Cu1 Cu1A Cu2 S6 -24.10(4) . . . . ? S6A Cu1A Cu2 S16A 28.10(5) . . . . ? I3A Cu1A Cu2 S16A -112.47(4) . . . . ? I1 Cu1A Cu2 S16A 145.76(5) . . . . ? Cu1 Cu1A Cu2 S16A 102.11(4) . . . . ? S6A Cu1A Cu2 I3A 140.58(4) . . . . ? I1 Cu1A Cu2 I3A -101.77(5) . . . . ? Cu1 Cu1A Cu2 I3A -145.41(3) . . . . ? S6A Cu1A Cu2 Cu3 -30.27(6) . . . . ? I3A Cu1A Cu2 Cu3 -170.85(5) . . . . ? I1 Cu1A Cu2 Cu3 87.39(6) . . . . ? Cu1 Cu1A Cu2 Cu3 43.74(5) . . . . ? Cu3A I3 Cu2A S6A 75.53(4) . . . . ? Cu3A I3 Cu2A S16 -54.33(4) . . . . ? Cu3A I3 Cu2A I2 -171.40(3) . . . . ? Cu3A I3 Cu2A Cu1 149.31(17) . . . . ? Cu1 I2 Cu2A S6A -51.99(4) . . . . ? Cu1 I2 Cu2A S16 75.88(4) . . . . ? Cu1 I2 Cu2A I3 -171.62(3) . . . . ? Cu1 I2 Cu2A Cu3A 144.94(18) . . . . ? S6 Cu1 Cu2A S6A -98.69(5) . . . . ? I2 Cu1 Cu2A S6A 121.83(4) . . . . ? I1 Cu1 Cu2A S6A 15.04(5) . . . . ? Cu1A Cu1 Cu2A S6A -26.23(4) . . . . ? S6 Cu1 Cu2A S16 26.56(5) . . . . ? I2 Cu1 Cu2A S16 -112.92(4) . . . . ? I1 Cu1 Cu2A S16 140.29(5) . . . . ? Cu1A Cu1 Cu2A S16 99.02(4) . . . . ? S6 Cu1 Cu2A I3 -176.71(16) . . . . ? I2 Cu1 Cu2A I3 43.81(16) . . . . ? I1 Cu1 Cu2A I3 -62.99(18) . . . . ? Cu1A Cu1 Cu2A I3 -104.25(16) . . . . ? S6 Cu1 Cu2A I2 139.48(4) . . . . ? I1 Cu1 Cu2A I2 -106.79(4) . . . . ? Cu1A Cu1 Cu2A I2 -148.06(3) . . . . ? S6 Cu1 Cu2A Cu3A -32.33(5) . . . . ? I2 Cu1 Cu2A Cu3A -171.80(4) . . . . ? I1 Cu1 Cu2A Cu3A 81.40(6) . . . . ? Cu1A Cu1 Cu2A Cu3A 40.14(5) . . . . ? Cu2 I2A Cu3 S16 -51.53(5) . . . . ? Cu2 I2A Cu3 I1A 129.63(4) . . . . ? Cu2 I2A Cu3 Cu3A 50.91(4) . . . . ? Cu3A I1A Cu3 S16 56.20(4) . . . . ? Cu3A I1A Cu3 I2A -124.82(4) . . . . ? Cu3A I1A Cu3 Cu2 -48.02(4) . . . . ? S6 Cu2 Cu3 S16 25.77(5) . . . . ? S16A Cu2 Cu3 S16 -98.45(5) . . . . ? I3A Cu2 Cu3 S16 -168.16(17) . . . . ? I2A Cu2 Cu3 S16 139.97(4) . . . . ? Cu1A Cu2 Cu3 S16 -32.05(6) . . . . ? S6 Cu2 Cu3 I2A -114.20(4) . . . . ? S16A Cu2 Cu3 I2A 121.58(4) . . . . ? I3A Cu2 Cu3 I2A 51.87(17) . . . . ? Cu1A Cu2 Cu3 I2A -172.02(5) . . . . ? S6 Cu2 Cu3 I1A 139.95(5) . . . . ? S16A Cu2 Cu3 I1A 15.73(5) . . . . ? I3A Cu2 Cu3 I1A -53.98(19) . . . . ? I2A Cu2 Cu3 I1A -105.85(4) . . . . ? Cu1A Cu2 Cu3 I1A 82.13(6) . . . . ? S6 Cu2 Cu3 Cu3A 99.98(4) . . . . ? S16A Cu2 Cu3 Cu3A -24.25(4) . . . . ? I3A Cu2 Cu3 Cu3A -93.96(17) . . . . ? I2A Cu2 Cu3 Cu3A -145.83(3) . . . . ? Cu1A Cu2 Cu3 Cu3A 42.15(5) . . . . ? Cu2A I3 Cu3A S16A -54.83(6) . . . . ? Cu2A I3 Cu3A I1A 132.99(3) . . . . ? Cu2A I3 Cu3A Cu3 59.93(4) . . . . ? Cu3 I1A Cu3A S16A 58.84(5) . . . . ? Cu3 I1A Cu3A I3 -127.56(4) . . . . ? Cu3 I1A Cu3A Cu2A -54.62(5) . . . . ? S16 Cu3 Cu3A S16A 108.35(5) . . . . ? I2A Cu3 Cu3A S16A -15.74(6) . . . . ? I1A Cu3 Cu3A S16A -125.49(4) . . . . ? Cu2 Cu3 Cu3A S16A 24.93(4) . . . . ? S16 Cu3 Cu3A I3 -26.58(5) . . . . ? I2A Cu3 Cu3A I3 -150.66(4) . . . . ? I1A Cu3 Cu3A I3 99.59(4) . . . . ? Cu2 Cu3 Cu3A I3 -110.00(4) . . . . ? S16 Cu3 Cu3A I1A -126.16(4) . . . . ? I2A Cu3 Cu3A I1A 109.75(4) . . . . ? Cu2 Cu3 Cu3A I1A 150.42(3) . . . . ? S16 Cu3 Cu3A Cu2A 21.44(4) . . . . ? I2A Cu3 Cu3A Cu2A -102.65(4) . . . . ? I1A Cu3 Cu3A Cu2A 147.60(3) . . . . ? Cu2 Cu3 Cu3A Cu2A -61.98(3) . . . . ? S6A Cu2A Cu3A S16A 26.34(5) . . . . ? S16 Cu2A Cu3A S16A -97.84(5) . . . . ? I3 Cu2A Cu3A S16A 141.59(4) . . . . ? I2 Cu2A Cu3A S16A -170.39(18) . . . . ? Cu1 Cu2A Cu3A S16A -30.79(5) . . . . ? S6A Cu2A Cu3A I3 -115.24(4) . . . . ? S16 Cu2A Cu3A I3 120.58(4) . . . . ? I2 Cu2A Cu3A I3 48.03(18) . . . . ? Cu1 Cu2A Cu3A I3 -172.38(4) . . . . ? S6A Cu2A Cu3A I1A 148.02(5) . . . . ? S16 Cu2A Cu3A I1A 23.84(6) . . . . ? I3 Cu2A Cu3A I1A -96.74(5) . . . . ? I2 Cu2A Cu3A I1A -48.7(2) . . . . ? Cu1 Cu2A Cu3A I1A 90.88(6) . . . . ? S6A Cu2A Cu3A Cu3 103.13(4) . . . . ? S16 Cu2A Cu3A Cu3 -21.06(4) . . . . ? I3 Cu2A Cu3A Cu3 -141.63(3) . . . . ? I2 Cu2A Cu3A Cu3 -93.61(18) . . . . ? Cu1 Cu2A Cu3A Cu3 45.99(5) . . . . ? S16A Ni1A S6A C7A -176.25(19) . . . . ? S9A Ni1A S6A C7A -3.79(19) . . . . ? S16A Ni1A S6A Cu1A 75.70(6) . . . . ? S9A Ni1A S6A Cu1A -111.85(6) . . . . ? S16A Ni1A S6A Cu2A -49.08(7) . . . . ? S9A Ni1A S6A Cu2A 123.38(6) . . . . ? I3A Cu1A S6A C7A -132.77(18) . . . . ? I1 Cu1A S6A C7A 38.56(18) . . . . ? Cu1 Cu1A S6A C7A 88.44(18) . . . . ? Cu2 Cu1A S6A C7A -177.25(18) . . . . ? I3A Cu1A S6A Ni1A -23.31(8) . . . . ? I1 Cu1A S6A Ni1A 148.02(4) . . . . ? Cu1 Cu1A S6A Ni1A -162.10(5) . . . . ? Cu2 Cu1A S6A Ni1A -67.79(5) . . . . ? I3A Cu1A S6A Cu2A 102.72(6) . . . . ? I1 Cu1A S6A Cu2A -85.95(6) . . . . ? Cu1 Cu1A S6A Cu2A -36.08(5) . . . . ? Cu2 Cu1A S6A Cu2A 58.24(5) . . . . ? S16 Cu2A S6A C7A -158.99(19) . . . . ? I3 Cu2A S6A C7A 84.05(19) . . . . ? I2 Cu2A S6A C7A -41.05(19) . . . . ? Cu3A Cu2A S6A C7A 136.00(19) . . . . ? Cu1 Cu2A S6A C7A -84.77(19) . . . . ? S16 Cu2A S6A Ni1A 78.83(8) . . . . ? I3 Cu2A S6A Ni1A -38.13(7) . . . . ? I2 Cu2A S6A Ni1A -163.22(5) . . . . ? Cu3A Cu2A S6A Ni1A 13.82(6) . . . . ? Cu1 Cu2A S6A Ni1A 153.05(7) . . . . ? S16 Cu2A S6A Cu1A -40.95(8) . . . . ? I3 Cu2A S6A Cu1A -157.91(5) . . . . ? I2 Cu2A S6A Cu1A 77.00(6) . . . . ? Cu3A Cu2A S6A Cu1A -105.95(5) . . . . ? Cu1 Cu2A S6A Cu1A 33.27(5) . . . . ? S16 Ni1 S6 C7 -169.85(18) . . . . ? S9 Ni1 S6 C7 13.06(18) . . . . ? S16 Ni1 S6 Cu1 77.57(6) . . . . ? S9 Ni1 S6 Cu1 -99.52(6) . . . . ? S16 Ni1 S6 Cu2 -49.06(7) . . . . ? S9 Ni1 S6 Cu2 133.85(6) . . . . ? I2 Cu1 S6 C7 -134.41(18) . . . . ? I1 Cu1 S6 C7 42.85(18) . . . . ? Cu1A Cu1 S6 C7 91.13(18) . . . . ? Cu2A Cu1 S6 C7 -177.48(18) . . . . ? I2 Cu1 S6 Ni1 -24.14(8) . . . . ? I1 Cu1 S6 Ni1 153.12(5) . . . . ? Cu1A Cu1 S6 Ni1 -158.60(6) . . . . ? Cu2A Cu1 S6 Ni1 -67.21(5) . . . . ? I2 Cu1 S6 Cu2 102.13(6) . . . . ? I1 Cu1 S6 Cu2 -80.62(6) . . . . ? Cu1A Cu1 S6 Cu2 -32.34(5) . . . . ? Cu2A Cu1 S6 Cu2 59.05(6) . . . . ? S16A Cu2 S6 C7 -163.45(18) . . . . ? I3A Cu2 S6 C7 -46.18(18) . . . . ? I2A Cu2 S6 C7 79.67(18) . . . . ? Cu1A Cu2 S6 C7 -90.85(18) . . . . ? Cu3 Cu2 S6 C7 131.22(18) . . . . ? S16A Cu2 S6 Ni1 79.75(8) . . . . ? I3A Cu2 S6 Ni1 -162.98(5) . . . . ? I2A Cu2 S6 Ni1 -37.13(7) . . . . ? Cu1A Cu2 S6 Ni1 152.36(7) . . . . ? Cu3 Cu2 S6 Ni1 14.42(6) . . . . ? S16A Cu2 S6 Cu1 -42.01(8) . . . . ? I3A Cu2 S6 Cu1 75.26(6) . . . . ? I2A Cu2 S6 Cu1 -158.89(5) . . . . ? Cu1A Cu2 S6 Cu1 30.59(5) . . . . ? Cu3 Cu2 S6 Cu1 -107.34(6) . . . . ? S6A Ni1A S9A C102 93.25(18) . . . . ? S19A Ni1A S9A C102 -81.38(18) . . . . ? S6A Ni1A S9A C8A -17.95(19) . . . . ? S19A Ni1A S9A C8A 167.41(18) . . . . ? S6 Ni1 S9 C101 -102.30(18) . . . . ? S19 Ni1 S9 C101 75.51(18) . . . . ? S6 Ni1 S9 C8 9.13(18) . . . . ? S19 Ni1 S9 C8 -173.06(18) . . . . ? S6A Ni1A S16A C17A -178.3(2) . . . . ? S19A Ni1A S16A C17A -3.9(2) . . . . ? S6A Ni1A S16A Cu3A 74.93(6) . . . . ? S19A Ni1A S16A Cu3A -110.68(6) . . . . ? S6A Ni1A S16A Cu2 -48.55(7) . . . . ? S19A Ni1A S16A Cu2 125.83(7) . . . . ? I3 Cu3A S16A C17A -129.95(18) . . . . ? I1A Cu3A S16A C17A 42.53(18) . . . . ? Cu3 Cu3A S16A C17A 91.95(18) . . . . ? Cu2A Cu3A S16A C17A -174.53(18) . . . . ? I3 Cu3A S16A Ni1A -20.85(9) . . . . ? I1A Cu3A S16A Ni1A 151.63(4) . . . . ? Cu3 Cu3A S16A Ni1A -158.96(6) . . . . ? Cu2A Cu3A S16A Ni1A -65.43(5) . . . . ? I3 Cu3A S16A Cu2 105.24(6) . . . . ? I1A Cu3A S16A Cu2 -82.27(6) . . . . ? Cu3 Cu3A S16A Cu2 -32.86(5) . . . . ? Cu2A Cu3A S16A Cu2 60.67(5) . . . . ? S6 Cu2 S16A C17A -163.53(19) . . . . ? I3A Cu2 S16A C17A 83.7(2) . . . . ? I2A Cu2 S16A C17A -41.6(2) . . . . ? Cu1A Cu2 S16A C17A 135.81(19) . . . . ? Cu3 Cu2 S16A C17A -85.69(19) . . . . ? S6 Cu2 S16A Ni1A 72.58(8) . . . . ? I3A Cu2 S16A Ni1A -40.17(7) . . . . ? I2A Cu2 S16A Ni1A -165.48(5) . . . . ? Cu1A Cu2 S16A Ni1A 11.92(6) . . . . ? Cu3 Cu2 S16A Ni1A 150.42(7) . . . . ? S6 Cu2 S16A Cu3A -47.49(8) . . . . ? I3A Cu2 S16A Cu3A -160.24(4) . . . . ? I2A Cu2 S16A Cu3A 74.45(6) . . . . ? Cu1A Cu2 S16A Cu3A -108.15(5) . . . . ? Cu3 Cu2 S16A Cu3A 30.35(4) . . . . ? S6 Ni1 S16 C17 -165.16(18) . . . . ? S19 Ni1 S16 C17 17.15(18) . . . . ? S6 Ni1 S16 Cu3 79.65(6) . . . . ? S19 Ni1 S16 Cu3 -98.04(6) . . . . ? S6 Ni1 S16 Cu2A -49.87(7) . . . . ? S19 Ni1 S16 Cu2A 132.44(7) . . . . ? I2A Cu3 S16 C17 -136.89(18) . . . . ? I1A Cu3 S16 C17 42.08(19) . . . . ? Cu3A Cu3 S16 C17 90.34(18) . . . . ? Cu2 Cu3 S16 C17 -178.31(18) . . . . ? I2A Cu3 S16 Ni1 -25.83(8) . . . . ? I1A Cu3 S16 Ni1 153.14(4) . . . . ? Cu3A Cu3 S16 Ni1 -158.60(6) . . . . ? Cu2 Cu3 S16 Ni1 -67.25(5) . . . . ? I2A Cu3 S16 Cu2A 104.65(6) . . . . ? I1A Cu3 S16 Cu2A -76.38(6) . . . . ? Cu3A Cu3 S16 Cu2A -28.12(5) . . . . ? Cu2 Cu3 S16 Cu2A 63.23(6) . . . . ? S6A Cu2A S16 C17 -170.61(19) . . . . ? I3 Cu2A S16 C17 -48.27(19) . . . . ? I2 Cu2A S16 C17 76.23(19) . . . . ? Cu3A Cu2A S16 C17 -93.54(19) . . . . ? Cu1 Cu2A S16 C17 127.48(19) . . . . ? S6A Cu2A S16 Ni1 75.76(8) . . . . ? I3 Cu2A S16 Ni1 -161.89(5) . . . . ? I2 Cu2A S16 Ni1 -37.40(7) . . . . ? Cu3A Cu2A S16 Ni1 152.84(7) . . . . ? Cu1 Cu2A S16 Ni1 13.85(6) . . . . ? S6A Cu2A S16 Cu3 -50.36(9) . . . . ? I3 Cu2A S16 Cu3 71.98(6) . . . . ? I2 Cu2A S16 Cu3 -163.52(5) . . . . ? Cu3A Cu2A S16 Cu3 26.71(5) . . . . ? Cu1 Cu2A S16 Cu3 -112.27(6) . . . . ? S16A Ni1A S19A C202 93.87(16) . . . . ? S9A Ni1A S19A C202 -78.77(16) . . . . ? S16A Ni1A S19A C18A -16.74(19) . . . . ? S9A Ni1A S19A C18A 170.62(19) . . . . ? S16 Ni1 S19 C201 -104.85(19) . . . . ? S9 Ni1 S19 C201 72.32(19) . . . . ? S16 Ni1 S19 C18 4.70(18) . . . . ? S9 Ni1 S19 C18 -178.12(18) . . . . ? Ni1A S6A C7A C8A 32.0(4) . . . . ? Cu1A S6A C7A C8A 140.7(3) . . . . ? Cu2A S6A C7A C8A -95.6(4) . . . . ? Ni1 S6 C7 C8 -39.7(4) . . . . ? Cu1 S6 C7 C8 71.7(4) . . . . ? Cu2 S6 C7 C8 -162.6(3) . . . . ? S6 C7 C8 C5 169.6(4) . . . . ? S6 C7 C8 C4 -64.9(5) . . . . ? S6 C7 C8 S9 48.7(4) . . . . ? C101 S9 C8 C7 75.5(4) . . . . ? Ni1 S9 C8 C7 -34.3(4) . . . . ? C101 S9 C8 C5 -46.0(4) . . . . ? Ni1 S9 C8 C5 -155.8(3) . . . . ? C101 S9 C8 C4 -163.8(4) . . . . ? Ni1 S9 C8 C4 86.4(3) . . . . ? S6A C7A C8A C4A 67.1(5) . . . . ? S6A C7A C8A C5A -167.8(4) . . . . ? S6A C7A C8A S9A -47.7(4) . . . . ? C102 S9A C8A C7A -70.1(4) . . . . ? Ni1A S9A C8A C7A 40.8(4) . . . . ? C102 S9A C8A C4A 169.6(3) . . . . ? Ni1A S9A C8A C4A -79.5(3) . . . . ? C102 S9A C8A C5A 50.9(4) . . . . ? Ni1A S9A C8A C5A 161.8(3) . . . . ? Ni1 S16 C17 C18 -42.0(4) . . . . ? Cu3 S16 C17 C18 72.0(4) . . . . ? Cu2A S16 C17 C18 -164.4(3) . . . . ? Ni1A S16A C17A C18A 30.6(4) . . . . ? Cu3A S16A C17A C18A 139.9(4) . . . . ? Cu2 S16A C17A C18A -98.7(4) . . . . ? S16A C17A C18A C15A -166.5(4) . . . . ? S16A C17A C18A C14A 68.0(5) . . . . ? S16A C17A C18A S19A -45.3(5) . . . . ? C202 S19A C18A C15A 51.7(4) . . . . ? Ni1A S19A C18A C15A 160.7(3) . . . . ? C202 S19A C18A C17A -70.4(4) . . . . ? Ni1A S19A C18A C17A 38.6(4) . . . . ? C202 S19A C18A C14A 170.5(3) . . . . ? Ni1A S19A C18A C14A -80.6(3) . . . . ? S16 C17 C18 C14 -67.5(5) . . . . ? S16 C17 C18 C15 167.5(4) . . . . ? S16 C17 C18 S19 47.9(4) . . . . ? C201 S19 C18 C14 -160.9(3) . . . . ? Ni1 S19 C18 C14 90.3(3) . . . . ? C201 S19 C18 C17 78.0(4) . . . . ? Ni1 S19 C18 C17 -30.7(4) . . . . ? C201 S19 C18 C15 -41.6(4) . . . . ? Ni1 S19 C18 C15 -150.3(3) . . . . ? C8 S9 C101 C151 95.6(5) . . . . ? Ni1 S9 C101 C151 -154.5(4) . . . . ? C8 S9 C101 C111 -89.0(5) . . . . ? Ni1 S9 C101 C111 20.9(5) . . . . ? C8A S9A C102 C112 -85.4(4) . . . . ? Ni1A S9A C102 C112 165.2(4) . . . . ? C8A S9A C102 C152 97.8(4) . . . . ? Ni1A S9A C102 C152 -11.7(5) . . . . ? C151 C101 C111 C121 0.7(8) . . . . ? S9 C101 C111 C121 -174.6(4) . . . . ? C152 C102 C112 C122 -2.4(8) . . . . ? S9A C102 C112 C122 -179.3(4) . . . . ? C101 C111 C121 C131 -0.2(8) . . . . ? C102 C112 C122 C132 2.3(8) . . . . ? C111 C121 C131 C141 -1.1(8) . . . . ? C111 C121 C131 C161 179.5(5) . . . . ? C112 C122 C132 C142 0.2(8) . . . . ? C112 C122 C132 C162 -179.9(5) . . . . ? C121 C131 C141 C151 1.9(8) . . . . ? C161 C131 C141 C151 -178.7(5) . . . . ? C122 C132 C142 C152 -2.6(8) . . . . ? C162 C132 C142 C152 177.4(5) . . . . ? C131 C141 C151 C101 -1.4(9) . . . . ? C111 C101 C151 C141 0.0(8) . . . . ? S9 C101 C151 C141 175.6(4) . . . . ? C132 C142 C152 C102 2.5(8) . . . . ? C112 C102 C152 C142 0.1(8) . . . . ? S9A C102 C152 C142 176.9(4) . . . . ? C18 S19 C201 C251 -80.4(5) . . . . ? Ni1 S19 C201 C251 29.6(5) . . . . ? C18 S19 C201 C211 100.5(5) . . . . ? Ni1 S19 C201 C211 -149.5(4) . . . . ? C18A S19A C202 C252 -85.5(4) . . . . ? Ni1A S19A C202 C252 164.9(4) . . . . ? C18A S19A C202 C212 99.3(4) . . . . ? Ni1A S19A C202 C212 -10.3(4) . . . . ? C251 C201 C211 C221 3.0(9) . . . . ? S19 C201 C211 C221 -177.8(4) . . . . ? C252 C202 C212 C222 0.2(7) . . . . ? S19A C202 C212 C222 175.3(4) . . . . ? C201 C211 C221 C231 -1.1(9) . . . . ? C202 C212 C222 C232 1.1(8) . . . . ? C211 C221 C231 C241 -1.4(9) . . . . ? C211 C221 C231 C261 177.9(6) . . . . ? C212 C222 C232 C242 -0.2(8) . . . . ? C212 C222 C232 C262 179.0(5) . . . . ? C221 C231 C241 C251 2.2(9) . . . . ? C261 C231 C241 C251 -177.1(5) . . . . ? C222 C232 C242 C252 -2.1(8) . . . . ? C262 C232 C242 C252 178.7(5) . . . . ? C231 C241 C251 C201 -0.3(9) . . . . ? C211 C201 C251 C241 -2.3(9) . . . . ? S19 C201 C251 C241 178.6(4) . . . . ? C232 C242 C252 C202 3.4(8) . . . . ? C212 C202 C252 C242 -2.5(7) . . . . ? S19A C202 C252 C242 -177.8(4) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.979 _refine_diff_density_min -0.897 _refine_diff_density_rms 0.176