# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Jie Dai' _publ_contact_author_email Daijie@suda.edu.cn _publ_section_title ; Anion-Cation Charge-Transfer Properties and Spectral Studies of [M(phen)3][Cd4(Sph)10] (M = Ru, Fe, and Ni) ; loop_ _publ_author_name 'Jian-Bin Jiang' 'Guo-Qing Bian' 'Ya-Ping Zhang' 'Wen Lu' 'Qin-Yu Zhu' ; Jie Dai ; ################################END data_2_Fe _database_code_depnum_ccdc_archive 'CCDC 805777' #TrackingRef '- RuFeNi.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C98 H77 Cd4 Fe N7 S10' _chemical_formula_weight 2178.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 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 14.042(3) _cell_length_b 17.191(4) _cell_length_c 19.791(4) _cell_angle_alpha 100.276(4) _cell_angle_beta 102.308(4) _cell_angle_gamma 94.709(4) _cell_volume 4556.9(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 16930 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.3 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2184 _exptl_absorpt_coefficient_mu 1.354 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.527 _exptl_absorpt_correction_T_max 0.742 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44869 _diffrn_reflns_av_R_equivalents 0.0410 _diffrn_reflns_av_sigmaI/netI 0.0578 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.35 _reflns_number_total 16575 _reflns_number_gt 12777 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16575 _refine_ls_number_parameters 1083 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0573 _refine_ls_wR_factor_ref 0.1688 _refine_ls_wR_factor_gt 0.1493 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _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 Cd1 Cd 0.72482(3) 0.81306(3) 0.15529(2) 0.04691(14) Uani 1 1 d . . . Cd2 Cd 0.41448(3) 0.76803(3) 0.11012(2) 0.05275(15) Uani 1 1 d . . . Cd3 Cd 0.59909(3) 0.73386(3) 0.31188(2) 0.04560(14) Uani 1 1 d . . . Cd4 Cd 0.56388(3) 0.96827(3) 0.27271(2) 0.04560(14) Uani 1 1 d . . . Fe1 Fe 0.92145(5) 0.62500(5) 0.69184(4) 0.03575(19) Uani 1 1 d . . . S1 S 0.87172(14) 0.81735(12) 0.10560(9) 0.0636(5) Uani 1 1 d . . . S2 S 0.74110(11) 0.72707(9) 0.25074(8) 0.0461(4) Uani 1 1 d . . . S3 S 0.57090(12) 0.74058(10) 0.06719(8) 0.0507(4) Uani 1 1 d . . . S4 S 0.70030(11) 0.95696(9) 0.20400(8) 0.0486(4) Uani 1 1 d . . . S5 S 0.43705(12) 0.70101(9) 0.21848(8) 0.0506(4) Uani 1 1 d . . . S6 S 0.62555(15) 0.68011(12) 0.42181(9) 0.0650(5) Uani 1 1 d . . . S7 S 0.25979(17) 0.71508(14) 0.02395(13) 0.0924(7) Uani 1 1 d . . . S8 S 0.55531(12) 0.87300(9) 0.35592(8) 0.0502(4) Uani 1 1 d . . . S9 S 0.42823(12) 0.91579(10) 0.16063(8) 0.0500(4) Uani 1 1 d . . . S10 S 0.53049(14) 1.10747(10) 0.30324(9) 0.0587(4) Uani 1 1 d . . . N1 N 0.9119(3) 0.6610(3) 0.7899(2) 0.0434(11) Uani 1 1 d . . . N2 N 0.8424(3) 0.7124(3) 0.6754(2) 0.0398(11) Uani 1 1 d . . . N3 N 1.0472(3) 0.6922(3) 0.7049(2) 0.0403(11) Uani 1 1 d . . . N4 N 0.9324(3) 0.6007(3) 0.5932(2) 0.0362(10) Uani 1 1 d . . . N5 N 0.9867(3) 0.5313(3) 0.7126(2) 0.0399(11) Uani 1 1 d . . . N6 N 0.8016(3) 0.5493(3) 0.6760(2) 0.0386(11) Uani 1 1 d . . . C1 C 0.9060(5) 0.7204(5) 0.0990(3) 0.0588(18) Uani 1 1 d . . . C2 C 0.8373(6) 0.6523(5) 0.0791(4) 0.0667(19) Uani 1 1 d . . . H2 H 0.7706 0.6572 0.0723 0.080 Uiso 1 1 calc R . . C3 C 0.8680(8) 0.5766(5) 0.0693(4) 0.086(3) Uani 1 1 d . . . H3 H 0.8222 0.5312 0.0567 0.103 Uiso 1 1 calc R . . C4 C 0.9672(9) 0.5699(7) 0.0786(5) 0.095(3) Uani 1 1 d . . . H4 H 0.9888 0.5200 0.0722 0.114 Uiso 1 1 calc R . . C5 C 1.0323(7) 0.6366(8) 0.0970(5) 0.093(3) Uani 1 1 d . . . H5 H 1.0988 0.6318 0.1019 0.112 Uiso 1 1 calc R . . C6 C 1.0040(6) 0.7105(5) 0.1086(4) 0.073(2) Uani 1 1 d . . . H6 H 1.0513 0.7550 0.1232 0.087 Uiso 1 1 calc R . . C7 C 0.8445(4) 0.7752(3) 0.3183(3) 0.0421(13) Uani 1 1 d . . . C8 C 0.8641(5) 0.7516(4) 0.3828(3) 0.0579(17) Uani 1 1 d . . . H8 H 0.8216 0.7118 0.3909 0.069 Uiso 1 1 calc R . . C9 C 0.9465(5) 0.7865(4) 0.4354(4) 0.0634(19) Uani 1 1 d . . . H9 H 0.9586 0.7701 0.4784 0.076 Uiso 1 1 calc R . . C10 C 1.0106(5) 0.8459(5) 0.4238(4) 0.070(2) Uani 1 1 d . . . H10 H 1.0651 0.8704 0.4591 0.084 Uiso 1 1 calc R . . C11 C 0.9924(6) 0.8676(5) 0.3603(4) 0.075(2) Uani 1 1 d . . . H11 H 1.0360 0.9064 0.3517 0.090 Uiso 1 1 calc R . . C12 C 0.9097(5) 0.8331(4) 0.3073(4) 0.0604(18) Uani 1 1 d . . . H12 H 0.8986 0.8494 0.2643 0.072 Uiso 1 1 calc R . . C13 C 0.5536(5) 0.7924(4) -0.0041(3) 0.0507(16) Uani 1 1 d . . . C14 C 0.5746(6) 0.8738(5) 0.0048(4) 0.072(2) Uani 1 1 d . . . H14 H 0.6025 0.9037 0.0498 0.086 Uiso 1 1 calc R . . C15 C 0.5557(7) 0.9117(5) -0.0506(4) 0.083(2) Uani 1 1 d . . . H15 H 0.5697 0.9668 -0.0429 0.099 Uiso 1 1 calc R . . C16 C 0.5167(7) 0.8696(7) -0.1165(5) 0.091(3) Uani 1 1 d . . . H16 H 0.5045 0.8955 -0.1544 0.109 Uiso 1 1 calc R . . C17 C 0.4949(8) 0.7880(7) -0.1276(4) 0.105(3) Uani 1 1 d . . . H17 H 0.4673 0.7587 -0.1729 0.126 Uiso 1 1 calc R . . C18 C 0.5142(6) 0.7501(5) -0.0714(4) 0.078(2) Uani 1 1 d . . . H18 H 0.5004 0.6949 -0.0791 0.094 Uiso 1 1 calc R . . C19 C 0.8124(4) 1.0079(3) 0.2589(3) 0.0433(14) Uani 1 1 d . . . C20 C 0.8223(5) 1.0373(4) 0.3291(4) 0.0634(18) Uani 1 1 d . . . H20 H 0.7696 1.0278 0.3494 0.076 Uiso 1 1 calc R . . C21 C 0.9082(7) 1.0808(5) 0.3707(5) 0.086(3) Uani 1 1 d . . . H21 H 0.9123 1.1011 0.4182 0.104 Uiso 1 1 calc R . . C22 C 0.9865(6) 1.0941(5) 0.3428(6) 0.087(3) Uani 1 1 d . . . H22 H 1.0448 1.1225 0.3712 0.105 Uiso 1 1 calc R . . C23 C 0.9796(6) 1.0657(5) 0.2733(6) 0.085(3) Uani 1 1 d . . . H23 H 1.0325 1.0763 0.2537 0.102 Uiso 1 1 calc R . . C24 C 0.8927(5) 1.0202(4) 0.2306(4) 0.068(2) Uani 1 1 d . . . H24 H 0.8895 0.9985 0.1836 0.082 Uiso 1 1 calc R . . C25 C 0.4052(5) 0.5984(4) 0.1819(3) 0.0515(15) Uani 1 1 d . . . C26 C 0.3097(6) 0.5707(5) 0.1466(4) 0.077(2) Uani 1 1 d . . . H26 H 0.2642 0.6066 0.1401 0.092 Uiso 1 1 calc R . . C27 C 0.2805(8) 0.4903(6) 0.1207(5) 0.101(3) Uani 1 1 d . . . H27 H 0.2160 0.4726 0.0962 0.121 Uiso 1 1 calc R . . C28 C 0.3450(9) 0.4373(6) 0.1308(6) 0.112(4) Uani 1 1 d . . . H28 H 0.3247 0.3832 0.1137 0.135 Uiso 1 1 calc R . . C29 C 0.4394(8) 0.4628(5) 0.1656(6) 0.116(4) Uani 1 1 d . . . H29 H 0.4842 0.4264 0.1727 0.139 Uiso 1 1 calc R . . C30 C 0.4690(6) 0.5442(5) 0.1909(5) 0.086(3) Uani 1 1 d . . . H30 H 0.5340 0.5615 0.2145 0.103 Uiso 1 1 calc R . . C31 C 0.6331(4) 0.5777(4) 0.4031(3) 0.0529(16) Uani 1 1 d . . . C32 C 0.6543(5) 0.5379(4) 0.3426(4) 0.0668(19) Uani 1 1 d . . . H32 H 0.6681 0.5663 0.3092 0.080 Uiso 1 1 calc R . . C33 C 0.6557(6) 0.4541(5) 0.3301(5) 0.084(2) Uani 1 1 d . . . H33 H 0.6689 0.4275 0.2885 0.101 Uiso 1 1 calc R . . C34 C 0.6373(7) 0.4132(6) 0.3799(7) 0.102(3) Uani 1 1 d . . . H34 H 0.6370 0.3582 0.3723 0.122 Uiso 1 1 calc R . . C35 C 0.6193(7) 0.4536(7) 0.4411(6) 0.101(3) Uani 1 1 d . . . H35 H 0.6084 0.4255 0.4754 0.121 Uiso 1 1 calc R . . C36 C 0.6169(5) 0.5336(5) 0.4529(5) 0.077(2) Uani 1 1 d . . . H36 H 0.6043 0.5592 0.4950 0.093 Uiso 1 1 calc R . . C37 C 0.2215(6) 0.8003(5) -0.0076(4) 0.077(2) Uani 1 1 d . . . C38 C 0.2792(7) 0.8523(6) -0.0318(4) 0.090(3) Uani 1 1 d . . . H38 H 0.3427 0.8419 -0.0335 0.108 Uiso 1 1 calc R . . C39 C 0.2470(11) 0.9192(7) -0.0536(5) 0.119(4) Uani 1 1 d . . . H39 H 0.2884 0.9545 -0.0682 0.143 Uiso 1 1 calc R . . C40 C 0.1495(12) 0.9328(8) -0.0533(6) 0.135(5) Uani 1 1 d . . . H40 H 0.1259 0.9778 -0.0673 0.162 Uiso 1 1 calc R . . C41 C 0.0906(9) 0.8807(9) -0.0327(7) 0.141(5) Uani 1 1 d . . . H41 H 0.0255 0.8886 -0.0339 0.170 Uiso 1 1 calc R . . C42 C 0.1263(7) 0.8166(7) -0.0100(5) 0.109(4) Uani 1 1 d . . . H42 H 0.0845 0.7818 0.0046 0.130 Uiso 1 1 calc R . . C43 C 0.6395(4) 0.9102(3) 0.4380(3) 0.0419(13) Uani 1 1 d . . . C44 C 0.6026(5) 0.9345(3) 0.4968(3) 0.0495(15) Uani 1 1 d . . . H44 H 0.5351 0.9292 0.4930 0.059 Uiso 1 1 calc R . . C45 C 0.6665(6) 0.9667(4) 0.5614(3) 0.0624(19) Uani 1 1 d . . . H45 H 0.6409 0.9835 0.6003 0.075 Uiso 1 1 calc R . . C46 C 0.7654(6) 0.9744(4) 0.5693(4) 0.071(2) Uani 1 1 d . . . H46 H 0.8071 0.9963 0.6130 0.085 Uiso 1 1 calc R . . C47 C 0.8030(5) 0.9493(4) 0.5113(4) 0.0648(19) Uani 1 1 d . . . H47 H 0.8707 0.9541 0.5162 0.078 Uiso 1 1 calc R . . C48 C 0.7414(5) 0.9169(4) 0.4459(4) 0.0541(16) Uani 1 1 d . . . H48 H 0.7678 0.8997 0.4073 0.065 Uiso 1 1 calc R . . C49 C 0.3140(4) 0.9159(3) 0.1884(3) 0.0466(14) Uani 1 1 d . . . C50 C 0.2366(5) 0.9435(5) 0.1480(4) 0.074(2) Uani 1 1 d . . . H50 H 0.2449 0.9645 0.1092 0.089 Uiso 1 1 calc R . . C51 C 0.1464(6) 0.9398(6) 0.1657(5) 0.098(3) Uani 1 1 d . . . H51 H 0.0933 0.9572 0.1381 0.118 Uiso 1 1 calc R . . C52 C 0.1352(6) 0.9106(6) 0.2238(5) 0.085(3) Uani 1 1 d . . . H52 H 0.0745 0.9085 0.2357 0.103 Uiso 1 1 calc R . . C53 C 0.2115(5) 0.8848(5) 0.2640(4) 0.070(2) Uani 1 1 d . . . H53 H 0.2033 0.8651 0.3036 0.084 Uiso 1 1 calc R . . C54 C 0.3022(5) 0.8874(4) 0.2465(4) 0.0564(16) Uani 1 1 d . . . H54 H 0.3548 0.8698 0.2744 0.068 Uiso 1 1 calc R . . C55 C 0.5706(4) 1.1477(4) 0.3934(4) 0.0508(15) Uani 1 1 d . . . C56 C 0.6353(5) 1.1155(4) 0.4399(3) 0.0575(17) Uani 1 1 d . . . H56 H 0.6591 1.0686 0.4235 0.069 Uiso 1 1 calc R . . C57 C 0.6658(7) 1.1516(5) 0.5108(4) 0.082(3) Uani 1 1 d . . . H57 H 0.7113 1.1300 0.5413 0.099 Uiso 1 1 calc R . . C58 C 0.6285(9) 1.2188(6) 0.5352(5) 0.097(3) Uani 1 1 d . . . H58 H 0.6463 1.2418 0.5830 0.116 Uiso 1 1 calc R . . C59 C 0.5654(7) 1.2527(5) 0.4902(5) 0.086(3) Uani 1 1 d . . . H59 H 0.5421 1.2996 0.5072 0.103 Uiso 1 1 calc R . . C60 C 0.5367(5) 1.2186(4) 0.4212(4) 0.069(2) Uani 1 1 d . . . H60 H 0.4934 1.2425 0.3912 0.083 Uiso 1 1 calc R . . C61 C 0.9482(5) 0.6340(4) 0.8486(3) 0.0514(15) Uani 1 1 d . . . H61 H 0.9874 0.5930 0.8457 0.062 Uiso 1 1 calc R . . C62 C 0.9293(6) 0.6650(5) 0.9135(4) 0.073(2) Uani 1 1 d . . . H62 H 0.9567 0.6451 0.9530 0.088 Uiso 1 1 calc R . . C63 C 0.8708(6) 0.7247(5) 0.9202(3) 0.069(2) Uani 1 1 d . . . H63 H 0.8571 0.7446 0.9635 0.082 Uiso 1 1 calc R . . C64 C 0.8325(5) 0.7544(4) 0.8611(3) 0.0553(16) Uani 1 1 d . . . C65 C 0.8559(4) 0.7219(3) 0.7979(3) 0.0424(13) Uani 1 1 d . . . C66 C 0.8040(4) 0.7357(4) 0.6159(3) 0.0469(14) Uani 1 1 d . . . H66 H 0.8201 0.7118 0.5745 0.056 Uiso 1 1 calc R . . C67 C 0.7410(5) 0.7941(4) 0.6125(3) 0.0556(16) Uani 1 1 d . . . H67 H 0.7157 0.8079 0.5695 0.067 Uiso 1 1 calc R . . C68 C 0.7166(5) 0.8303(4) 0.6710(4) 0.0587(17) Uani 1 1 d . . . H68 H 0.6746 0.8694 0.6688 0.070 Uiso 1 1 calc R . . C69 C 0.7553(5) 0.8086(4) 0.7359(4) 0.0543(16) Uani 1 1 d . . . C70 C 0.8173(4) 0.7493(3) 0.7354(3) 0.0406(13) Uani 1 1 d . . . C71 C 0.7681(6) 0.8167(5) 0.8608(4) 0.075(2) Uani 1 1 d . . . H71 H 0.7522 0.8397 0.9025 0.090 Uiso 1 1 calc R . . C72 C 0.7319(6) 0.8407(5) 0.8014(4) 0.073(2) Uani 1 1 d . . . H72 H 0.6899 0.8798 0.8024 0.088 Uiso 1 1 calc R . . C73 C 1.1054(5) 0.7384(4) 0.7629(3) 0.0551(16) Uani 1 1 d . . . H73 H 1.0858 0.7431 0.8054 0.066 Uiso 1 1 calc R . . C74 C 1.1951(5) 0.7800(4) 0.7619(4) 0.068(2) Uani 1 1 d . . . H74 H 1.2339 0.8112 0.8035 0.082 Uiso 1 1 calc R . . C75 C 1.2257(5) 0.7756(4) 0.7022(4) 0.0651(19) Uani 1 1 d . . . H75 H 1.2855 0.8033 0.7022 0.078 Uiso 1 1 calc R . . C76 C 1.1669(5) 0.7287(4) 0.6391(4) 0.0530(16) Uani 1 1 d . . . C77 C 1.0788(4) 0.6875(3) 0.6443(3) 0.0412(13) Uani 1 1 d . . . C78 C 0.8712(4) 0.5549(3) 0.5361(3) 0.0421(13) Uani 1 1 d . . . H78 H 0.8152 0.5266 0.5419 0.051 Uiso 1 1 calc R . . C79 C 0.8874(5) 0.5477(4) 0.4690(3) 0.0518(16) Uani 1 1 d . . . H79 H 0.8417 0.5162 0.4309 0.062 Uiso 1 1 calc R . . C80 C 0.9686(5) 0.5858(4) 0.4583(3) 0.0557(17) Uani 1 1 d . . . H80 H 0.9789 0.5813 0.4130 0.067 Uiso 1 1 calc R . . C81 C 1.0382(4) 0.6328(4) 0.5166(3) 0.0471(14) Uani 1 1 d . . . C82 C 1.0151(4) 0.6386(3) 0.5826(3) 0.0392(13) Uani 1 1 d . . . C83 C 1.1889(5) 0.7200(4) 0.5713(4) 0.0644(19) Uani 1 1 d . . . H83 H 1.2475 0.7462 0.5673 0.077 Uiso 1 1 calc R . . C84 C 1.1288(5) 0.6761(5) 0.5135(4) 0.0648(19) Uani 1 1 d . . . H84 H 1.1456 0.6733 0.4702 0.078 Uiso 1 1 calc R . . C85 C 1.0823(4) 0.5236(4) 0.7313(3) 0.0485(15) Uani 1 1 d . . . H85 H 1.1283 0.5667 0.7337 0.058 Uiso 1 1 calc R . . C86 C 1.1149(5) 0.4537(4) 0.7471(3) 0.0583(17) Uani 1 1 d . . . H86 H 1.1820 0.4507 0.7595 0.070 Uiso 1 1 calc R . . C87 C 1.0503(5) 0.3896(4) 0.7447(3) 0.0550(17) Uani 1 1 d . . . H87 H 1.0727 0.3434 0.7568 0.066 Uiso 1 1 calc R . . C88 C 0.9499(5) 0.3938(3) 0.7237(3) 0.0428(14) Uani 1 1 d . . . C89 C 0.9221(4) 0.4665(3) 0.7084(3) 0.0376(13) Uani 1 1 d . . . C90 C 0.7065(4) 0.5599(4) 0.6593(3) 0.0489(15) Uani 1 1 d . . . H90 H 0.6907 0.6094 0.6510 0.059 Uiso 1 1 calc R . . C91 C 0.6301(5) 0.5001(5) 0.6539(4) 0.0643(19) Uani 1 1 d . . . H91 H 0.5651 0.5103 0.6425 0.077 Uiso 1 1 calc R . . C92 C 0.6507(5) 0.4280(4) 0.6651(3) 0.0561(17) Uani 1 1 d . . . H92 H 0.6000 0.3876 0.6604 0.067 Uiso 1 1 calc R . . C93 C 0.7486(5) 0.4137(4) 0.6841(3) 0.0491(15) Uani 1 1 d . . . C94 C 0.8212(4) 0.4762(3) 0.6888(3) 0.0404(13) Uani 1 1 d . . . C95 C 0.8760(6) 0.3315(4) 0.7194(4) 0.0595(18) Uani 1 1 d . . . H95 H 0.8937 0.2831 0.7294 0.071 Uiso 1 1 calc R . . C96 C 0.7796(6) 0.3407(4) 0.7011(3) 0.0616(18) Uani 1 1 d . . . H96 H 0.7325 0.2987 0.6995 0.074 Uiso 1 1 calc R . . C97 C 0.6078(18) 0.4622(14) 0.0418(12) 0.266(13) Uani 1 1 d . . . H97A H 0.5520 0.4225 0.0213 0.399 Uiso 1 1 calc R . . H97B H 0.6515 0.4608 0.0104 0.399 Uiso 1 1 calc R . . H97C H 0.5861 0.5139 0.0493 0.399 Uiso 1 1 calc R . . C98 C 0.6586(15) 0.4463(14) 0.1084(14) 0.201(10) Uani 1 1 d . . . N7 N 0.7019(15) 0.4167(17) 0.1583(9) 0.298(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0447(3) 0.0565(3) 0.0387(2) 0.0059(2) 0.01108(19) 0.0058(2) Cd2 0.0508(3) 0.0554(3) 0.0483(3) 0.0091(2) 0.0082(2) -0.0032(2) Cd3 0.0449(3) 0.0440(3) 0.0468(3) 0.0089(2) 0.0104(2) 0.00074(19) Cd4 0.0411(3) 0.0463(3) 0.0456(3) 0.0042(2) 0.0062(2) 0.00473(19) Fe1 0.0334(4) 0.0378(4) 0.0365(4) 0.0087(3) 0.0086(3) 0.0036(3) S1 0.0629(11) 0.0742(12) 0.0573(10) 0.0059(9) 0.0308(9) 0.0008(9) S2 0.0432(8) 0.0511(9) 0.0448(8) 0.0101(7) 0.0114(7) 0.0064(7) S3 0.0508(9) 0.0516(10) 0.0448(9) 0.0059(7) 0.0060(7) -0.0010(7) S4 0.0423(9) 0.0516(9) 0.0472(9) 0.0002(7) 0.0099(7) 0.0020(7) S5 0.0496(9) 0.0494(9) 0.0488(9) 0.0111(7) 0.0054(7) -0.0035(7) S6 0.0790(13) 0.0733(12) 0.0489(10) 0.0193(9) 0.0212(9) 0.0137(10) S7 0.0747(14) 0.0812(15) 0.0968(16) 0.0187(12) -0.0211(12) -0.0247(11) S8 0.0563(10) 0.0454(9) 0.0452(9) 0.0069(7) 0.0059(7) 0.0061(7) S9 0.0448(9) 0.0530(9) 0.0473(9) 0.0108(7) 0.0027(7) -0.0020(7) S10 0.0688(11) 0.0514(10) 0.0541(10) 0.0055(8) 0.0114(8) 0.0155(8) N1 0.047(3) 0.043(3) 0.041(3) 0.011(2) 0.011(2) 0.002(2) N2 0.035(3) 0.042(3) 0.043(3) 0.012(2) 0.007(2) 0.006(2) N3 0.037(3) 0.038(3) 0.045(3) 0.008(2) 0.007(2) 0.003(2) N4 0.033(2) 0.035(2) 0.043(3) 0.011(2) 0.011(2) 0.0033(19) N5 0.041(3) 0.039(3) 0.041(3) 0.007(2) 0.013(2) 0.005(2) N6 0.033(3) 0.050(3) 0.035(2) 0.011(2) 0.012(2) 0.003(2) C1 0.056(4) 0.090(5) 0.035(3) 0.016(3) 0.017(3) 0.012(4) C2 0.071(5) 0.071(5) 0.064(5) 0.012(4) 0.028(4) 0.017(4) C3 0.115(8) 0.076(6) 0.077(6) 0.019(4) 0.041(5) 0.020(5) C4 0.127(9) 0.117(8) 0.069(6) 0.038(6) 0.050(6) 0.067(7) C5 0.073(6) 0.156(10) 0.068(6) 0.044(6) 0.018(5) 0.051(7) C6 0.062(5) 0.099(6) 0.060(5) 0.017(4) 0.016(4) 0.023(4) C7 0.039(3) 0.044(3) 0.042(3) 0.005(3) 0.007(3) 0.016(3) C8 0.057(4) 0.058(4) 0.059(4) 0.016(3) 0.009(3) 0.007(3) C9 0.066(5) 0.064(5) 0.057(4) 0.020(3) -0.001(4) 0.016(4) C10 0.051(4) 0.075(5) 0.071(5) 0.005(4) -0.004(4) 0.002(4) C11 0.067(5) 0.086(6) 0.062(5) 0.020(4) 0.002(4) -0.022(4) C12 0.052(4) 0.065(4) 0.061(4) 0.017(3) 0.008(3) -0.003(3) C13 0.053(4) 0.068(4) 0.029(3) 0.003(3) 0.013(3) 0.008(3) C14 0.096(6) 0.066(5) 0.048(4) 0.011(4) 0.012(4) -0.009(4) C15 0.106(7) 0.079(6) 0.064(5) 0.030(4) 0.011(5) 0.002(5) C16 0.094(7) 0.125(9) 0.062(5) 0.038(6) 0.021(5) 0.016(6) C17 0.142(9) 0.127(9) 0.030(4) -0.006(5) 0.010(5) -0.002(7) C18 0.110(7) 0.068(5) 0.047(4) 0.001(4) 0.008(4) 0.005(4) C19 0.043(3) 0.039(3) 0.049(4) 0.013(3) 0.011(3) 0.005(3) C20 0.058(4) 0.069(5) 0.056(4) 0.002(3) 0.010(3) -0.007(3) C21 0.075(6) 0.096(7) 0.070(5) 0.004(5) -0.005(5) -0.006(5) C22 0.063(5) 0.058(5) 0.116(8) 0.003(5) -0.017(5) -0.006(4) C23 0.046(4) 0.075(6) 0.137(9) 0.027(6) 0.025(5) -0.005(4) C24 0.064(5) 0.067(5) 0.077(5) 0.013(4) 0.028(4) 0.000(4) C25 0.051(4) 0.054(4) 0.043(3) 0.004(3) 0.007(3) -0.002(3) C26 0.055(5) 0.074(5) 0.086(5) 0.012(4) -0.004(4) -0.012(4) C27 0.105(8) 0.079(7) 0.094(7) 0.007(5) -0.007(6) -0.033(6) C28 0.136(10) 0.048(5) 0.127(9) -0.006(5) 0.006(7) -0.019(6) C29 0.103(8) 0.059(6) 0.155(10) -0.022(6) -0.005(7) 0.018(5) C30 0.064(5) 0.057(5) 0.109(7) -0.016(4) -0.010(5) 0.002(4) C31 0.034(3) 0.069(4) 0.058(4) 0.024(3) 0.005(3) 0.005(3) C32 0.057(4) 0.063(5) 0.081(5) 0.022(4) 0.012(4) 0.010(3) C33 0.075(6) 0.083(6) 0.093(6) 0.013(5) 0.014(5) 0.021(5) C34 0.081(6) 0.072(6) 0.158(10) 0.057(7) 0.008(7) 0.016(5) C35 0.071(6) 0.123(9) 0.124(9) 0.079(7) 0.013(6) 0.008(6) C36 0.060(5) 0.094(6) 0.090(6) 0.056(5) 0.011(4) 0.015(4) C37 0.074(6) 0.088(6) 0.054(4) 0.020(4) -0.012(4) -0.025(4) C38 0.094(7) 0.108(7) 0.060(5) 0.022(5) 0.006(4) -0.021(6) C39 0.147(11) 0.121(9) 0.076(6) 0.046(6) -0.002(7) -0.035(8) C40 0.135(11) 0.147(11) 0.107(9) 0.060(8) -0.034(8) 0.011(9) C41 0.086(8) 0.186(14) 0.143(11) 0.085(10) -0.030(7) 0.003(8) C42 0.066(6) 0.144(10) 0.111(8) 0.060(7) -0.003(5) -0.023(6) C43 0.055(4) 0.031(3) 0.041(3) 0.013(2) 0.008(3) 0.009(3) C44 0.064(4) 0.039(3) 0.048(4) 0.010(3) 0.018(3) 0.003(3) C45 0.098(6) 0.050(4) 0.041(4) 0.007(3) 0.020(4) 0.018(4) C46 0.078(6) 0.061(5) 0.058(5) 0.000(4) -0.008(4) 0.007(4) C47 0.052(4) 0.057(4) 0.071(5) 0.005(4) -0.005(4) -0.002(3) C48 0.045(4) 0.049(4) 0.071(4) 0.011(3) 0.018(3) 0.010(3) C49 0.042(3) 0.043(3) 0.046(3) 0.000(3) 0.000(3) 0.002(3) C50 0.058(5) 0.096(6) 0.065(5) 0.016(4) 0.003(4) 0.023(4) C51 0.057(5) 0.148(9) 0.079(6) 0.011(6) -0.005(5) 0.035(5) C52 0.049(5) 0.111(7) 0.087(6) -0.007(5) 0.016(4) 0.011(4) C53 0.057(5) 0.077(5) 0.071(5) 0.002(4) 0.018(4) 0.005(4) C54 0.048(4) 0.054(4) 0.067(4) 0.010(3) 0.013(3) 0.008(3) C55 0.046(4) 0.039(3) 0.072(4) 0.011(3) 0.027(3) -0.001(3) C56 0.083(5) 0.035(3) 0.053(4) 0.013(3) 0.012(4) 0.002(3) C57 0.119(7) 0.053(5) 0.069(5) 0.020(4) 0.013(5) -0.017(5) C58 0.156(10) 0.075(6) 0.052(5) -0.004(4) 0.035(6) -0.023(6) C59 0.109(7) 0.056(5) 0.097(7) -0.012(5) 0.060(6) -0.002(5) C60 0.063(5) 0.052(4) 0.089(6) -0.002(4) 0.024(4) 0.000(3) C61 0.069(4) 0.048(4) 0.037(3) 0.010(3) 0.010(3) 0.010(3) C62 0.103(6) 0.069(5) 0.044(4) 0.018(4) 0.005(4) 0.006(5) C63 0.095(6) 0.073(5) 0.036(4) -0.002(3) 0.024(4) 0.003(4) C64 0.062(4) 0.056(4) 0.046(4) -0.002(3) 0.018(3) 0.005(3) C65 0.042(3) 0.043(3) 0.043(3) 0.007(3) 0.014(3) 0.000(3) C66 0.048(4) 0.049(4) 0.046(3) 0.021(3) 0.009(3) 0.008(3) C67 0.063(4) 0.056(4) 0.052(4) 0.021(3) 0.013(3) 0.016(3) C68 0.062(4) 0.044(4) 0.075(5) 0.021(3) 0.015(4) 0.019(3) C69 0.049(4) 0.050(4) 0.067(4) 0.008(3) 0.023(3) 0.009(3) C70 0.035(3) 0.041(3) 0.046(3) 0.004(3) 0.013(3) 0.004(2) C71 0.087(6) 0.077(5) 0.066(5) -0.006(4) 0.037(4) 0.029(4) C72 0.087(6) 0.071(5) 0.070(5) 0.006(4) 0.032(4) 0.042(4) C73 0.055(4) 0.054(4) 0.053(4) 0.004(3) 0.011(3) 0.002(3) C74 0.049(4) 0.069(5) 0.071(5) -0.001(4) 0.002(4) -0.013(3) C75 0.046(4) 0.052(4) 0.094(6) 0.017(4) 0.014(4) -0.011(3) C76 0.044(4) 0.045(4) 0.074(5) 0.022(3) 0.014(3) 0.006(3) C77 0.036(3) 0.039(3) 0.053(4) 0.018(3) 0.010(3) 0.006(2) C78 0.037(3) 0.044(3) 0.042(3) 0.005(3) 0.004(3) 0.004(2) C79 0.053(4) 0.057(4) 0.045(4) 0.014(3) 0.005(3) 0.015(3) C80 0.064(4) 0.067(4) 0.044(4) 0.019(3) 0.017(3) 0.023(4) C81 0.050(4) 0.054(4) 0.047(3) 0.025(3) 0.015(3) 0.018(3) C82 0.043(3) 0.034(3) 0.048(3) 0.019(3) 0.013(3) 0.011(2) C83 0.056(4) 0.062(5) 0.093(6) 0.037(4) 0.037(4) 0.011(4) C84 0.057(4) 0.081(5) 0.078(5) 0.039(4) 0.038(4) 0.019(4) C85 0.037(3) 0.051(4) 0.057(4) 0.010(3) 0.010(3) 0.009(3) C86 0.060(4) 0.063(5) 0.056(4) 0.017(3) 0.012(3) 0.021(4) C87 0.078(5) 0.043(4) 0.050(4) 0.014(3) 0.017(3) 0.026(3) C88 0.060(4) 0.041(3) 0.028(3) 0.005(2) 0.012(3) 0.015(3) C89 0.050(3) 0.035(3) 0.029(3) 0.003(2) 0.012(2) 0.008(3) C90 0.043(4) 0.055(4) 0.052(4) 0.015(3) 0.014(3) 0.005(3) C91 0.044(4) 0.085(6) 0.068(5) 0.025(4) 0.016(3) 0.002(4) C92 0.046(4) 0.066(5) 0.054(4) 0.013(3) 0.013(3) -0.014(3) C93 0.058(4) 0.045(4) 0.040(3) 0.006(3) 0.010(3) -0.006(3) C94 0.051(4) 0.040(3) 0.030(3) 0.007(2) 0.009(3) 0.002(3) C95 0.075(5) 0.040(4) 0.063(4) 0.015(3) 0.013(4) 0.005(3) C96 0.077(5) 0.046(4) 0.057(4) 0.009(3) 0.015(4) -0.008(3) C97 0.28(3) 0.28(3) 0.20(2) 0.03(2) 0.05(2) -0.11(2) C98 0.131(16) 0.24(2) 0.20(2) -0.04(2) 0.072(16) -0.079(15) N7 0.190(17) 0.49(4) 0.135(12) 0.034(17) -0.029(11) -0.16(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 S1 2.4684(18) . ? Cd1 S3 2.5378(16) . ? Cd1 S4 2.5687(17) . ? Cd1 S2 2.5833(16) . ? Cd2 S7 2.449(2) . ? Cd2 S9 2.5338(18) . ? Cd2 S3 2.5673(18) . ? Cd2 S5 2.5844(17) . ? Cd3 S6 2.4808(18) . ? Cd3 S2 2.5438(16) . ? Cd3 S5 2.5566(16) . ? Cd3 S8 2.5662(17) . ? Cd4 S10 2.4701(18) . ? Cd4 S8 2.5345(17) . ? Cd4 S9 2.5622(16) . ? Cd4 S4 2.5757(17) . ? Fe1 N4 1.963(4) . ? Fe1 N1 1.966(5) . ? Fe1 N3 1.971(5) . ? Fe1 N2 1.973(4) . ? Fe1 N6 1.974(5) . ? Fe1 N5 1.980(5) . ? S1 C1 1.763(8) . ? S2 C7 1.778(6) . ? S3 C13 1.784(6) . ? S4 C19 1.770(6) . ? S5 C25 1.764(7) . ? S6 C31 1.750(7) . ? S7 C37 1.772(9) . ? S8 C43 1.769(6) . ? S9 C49 1.803(6) . ? S10 C55 1.744(7) . ? N1 C61 1.342(7) . ? N1 C65 1.368(7) . ? N2 C66 1.330(7) . ? N2 C70 1.373(7) . ? N3 C73 1.337(7) . ? N3 C77 1.356(7) . ? N4 C78 1.339(7) . ? N4 C82 1.360(7) . ? N5 C85 1.338(7) . ? N5 C89 1.356(7) . ? N6 C90 1.341(7) . ? N6 C94 1.364(7) . ? C1 C6 1.377(10) . ? C1 C2 1.395(10) . ? C2 C3 1.398(11) . ? C2 H2 0.9300 . ? C3 C4 1.383(13) . ? C3 H3 0.9300 . ? C4 C5 1.349(13) . ? C4 H4 0.9300 . ? C5 C6 1.358(12) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C12 1.375(9) . ? C7 C8 1.386(9) . ? C8 C9 1.390(9) . ? C8 H8 0.9300 . ? C9 C10 1.388(10) . ? C9 H9 0.9300 . ? C10 C11 1.354(10) . ? C10 H10 0.9300 . ? C11 C12 1.394(9) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C18 1.372(9) . ? C13 C14 1.378(9) . ? C14 C15 1.361(10) . ? C14 H14 0.9300 . ? C15 C16 1.350(11) . ? C15 H15 0.9300 . ? C16 C17 1.379(13) . ? C16 H16 0.9300 . ? C17 C18 1.377(12) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.363(9) . ? C19 C24 1.378(9) . ? C20 C21 1.379(10) . ? C20 H20 0.9300 . ? C21 C22 1.353(13) . ? C21 H21 0.9300 . ? C22 C23 1.355(13) . ? C22 H22 0.9300 . ? C23 C24 1.408(11) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.353(10) . ? C25 C26 1.375(9) . ? C26 C27 1.381(11) . ? C26 H26 0.9300 . ? C27 C28 1.346(14) . ? C27 H27 0.9300 . ? C28 C29 1.353(14) . ? C28 H28 0.9300 . ? C29 C30 1.395(11) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.374(10) . ? C31 C36 1.390(9) . ? C32 C33 1.421(11) . ? C32 H32 0.9300 . ? C33 C34 1.363(13) . ? C33 H33 0.9300 . ? C34 C35 1.369(14) . ? C34 H34 0.9300 . ? C35 C36 1.358(13) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C38 1.373(11) . ? C37 C42 1.380(13) . ? C38 C39 1.375(14) . ? C38 H38 0.9300 . ? C39 C40 1.408(17) . ? C39 H39 0.9300 . ? C40 C41 1.344(16) . ? C40 H40 0.9300 . ? C41 C42 1.356(15) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C44 1.385(8) . ? C43 C48 1.399(8) . ? C44 C45 1.386(9) . ? C44 H44 0.9300 . ? C45 C46 1.357(10) . ? C45 H45 0.9300 . ? C46 C47 1.378(10) . ? C46 H46 0.9300 . ? C47 C48 1.386(9) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C54 1.364(9) . ? C49 C50 1.376(9) . ? C50 C51 1.385(11) . ? C50 H50 0.9300 . ? C51 C52 1.368(13) . ? C51 H51 0.9300 . ? C52 C53 1.349(11) . ? C52 H52 0.9300 . ? C53 C54 1.389(10) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C56 1.374(9) . ? C55 C60 1.409(9) . ? C56 C57 1.388(10) . ? C56 H56 0.9300 . ? C57 C58 1.361(13) . ? C57 H57 0.9300 . ? C58 C59 1.360(13) . ? C58 H58 0.9300 . ? C59 C60 1.347(11) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.389(9) . ? C61 H61 0.9300 . ? C62 C63 1.371(10) . ? C62 H62 0.9300 . ? C63 C64 1.382(10) . ? C63 H63 0.9300 . ? C64 C65 1.392(8) . ? C64 C71 1.457(10) . ? C65 C70 1.417(8) . ? C66 C67 1.394(9) . ? C66 H66 0.9300 . ? C67 C68 1.337(9) . ? C67 H67 0.9300 . ? C68 C69 1.411(9) . ? C68 H68 0.9300 . ? C69 C70 1.394(8) . ? C69 C72 1.432(9) . ? C71 C72 1.328(10) . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 C74 1.403(9) . ? C73 H73 0.9300 . ? C74 C75 1.333(10) . ? C74 H74 0.9300 . ? C75 C76 1.408(9) . ? C75 H75 0.9300 . ? C76 C77 1.406(8) . ? C76 C83 1.426(10) . ? C77 C82 1.430(8) . ? C78 C79 1.380(8) . ? C78 H78 0.9300 . ? C79 C80 1.343(9) . ? C79 H79 0.9300 . ? C80 C81 1.413(9) . ? C80 H80 0.9300 . ? C81 C82 1.399(8) . ? C81 C84 1.439(9) . ? C83 C84 1.329(10) . ? C83 H83 0.9300 . ? C84 H84 0.9300 . ? C85 C86 1.384(9) . ? C85 H85 0.9300 . ? C86 C87 1.356(9) . ? C86 H86 0.9300 . ? C87 C88 1.393(9) . ? C87 H87 0.9300 . ? C88 C89 1.405(8) . ? C88 C95 1.407(9) . ? C89 C94 1.418(8) . ? C90 C91 1.396(9) . ? C90 H90 0.9300 . ? C91 C92 1.342(10) . ? C91 H91 0.9300 . ? C92 C93 1.401(9) . ? C92 H92 0.9300 . ? C93 C94 1.395(8) . ? C93 C96 1.434(9) . ? C95 C96 1.355(10) . ? C95 H95 0.9300 . ? C96 H96 0.9300 . ? C97 C98 1.44(3) . ? C97 H97A 0.9600 . ? C97 H97B 0.9600 . ? C97 H97C 0.9600 . ? C98 N7 1.26(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Cd1 S3 113.45(6) . . ? S1 Cd1 S4 108.08(6) . . ? S3 Cd1 S4 110.80(5) . . ? S1 Cd1 S2 111.27(6) . . ? S3 Cd1 S2 101.16(5) . . ? S4 Cd1 S2 112.05(5) . . ? S7 Cd2 S9 113.77(7) . . ? S7 Cd2 S3 115.32(8) . . ? S9 Cd2 S3 108.26(5) . . ? S7 Cd2 S5 112.02(7) . . ? S9 Cd2 S5 104.97(5) . . ? S3 Cd2 S5 101.33(5) . . ? S6 Cd3 S2 114.45(6) . . ? S6 Cd3 S5 122.25(6) . . ? S2 Cd3 S5 109.08(6) . . ? S6 Cd3 S8 101.14(6) . . ? S2 Cd3 S8 116.89(5) . . ? S5 Cd3 S8 90.76(5) . . ? S10 Cd4 S8 121.31(6) . . ? S10 Cd4 S9 100.92(6) . . ? S8 Cd4 S9 107.78(5) . . ? S10 Cd4 S4 111.68(6) . . ? S8 Cd4 S4 116.81(6) . . ? S9 Cd4 S4 92.50(6) . . ? N4 Fe1 N1 174.12(19) . . ? N4 Fe1 N3 82.91(19) . . ? N1 Fe1 N3 93.7(2) . . ? N4 Fe1 N2 92.56(18) . . ? N1 Fe1 N2 82.83(19) . . ? N3 Fe1 N2 93.49(19) . . ? N4 Fe1 N6 94.58(18) . . ? N1 Fe1 N6 89.17(19) . . ? N3 Fe1 N6 174.79(19) . . ? N2 Fe1 N6 91.17(19) . . ? N4 Fe1 N5 91.45(18) . . ? N1 Fe1 N5 93.54(19) . . ? N3 Fe1 N5 93.04(19) . . ? N2 Fe1 N5 172.72(19) . . ? N6 Fe1 N5 82.44(19) . . ? C1 S1 Cd1 105.2(2) . . ? C7 S2 Cd3 103.71(19) . . ? C7 S2 Cd1 105.4(2) . . ? Cd3 S2 Cd1 111.77(6) . . ? C13 S3 Cd1 105.8(2) . . ? C13 S3 Cd2 98.9(2) . . ? Cd1 S3 Cd2 112.07(6) . . ? C19 S4 Cd1 109.3(2) . . ? C19 S4 Cd4 109.4(2) . . ? Cd1 S4 Cd4 114.14(6) . . ? C25 S5 Cd3 113.8(2) . . ? C25 S5 Cd2 104.2(2) . . ? Cd3 S5 Cd2 119.30(6) . . ? C31 S6 Cd3 110.6(2) . . ? C37 S7 Cd2 103.1(2) . . ? C43 S8 Cd4 110.38(19) . . ? C43 S8 Cd3 105.61(19) . . ? Cd4 S8 Cd3 114.30(6) . . ? C49 S9 Cd2 98.14(19) . . ? C49 S9 Cd4 106.0(2) . . ? Cd2 S9 Cd4 115.57(6) . . ? C55 S10 Cd4 112.6(2) . . ? C61 N1 C65 116.0(5) . . ? C61 N1 Fe1 130.8(4) . . ? C65 N1 Fe1 113.2(4) . . ? C66 N2 C70 116.7(5) . . ? C66 N2 Fe1 130.6(4) . . ? C70 N2 Fe1 112.4(4) . . ? C73 N3 C77 116.7(5) . . ? C73 N3 Fe1 130.6(4) . . ? C77 N3 Fe1 112.6(4) . . ? C78 N4 C82 116.4(5) . . ? C78 N4 Fe1 130.5(4) . . ? C82 N4 Fe1 113.1(4) . . ? C85 N5 C89 116.9(5) . . ? C85 N5 Fe1 130.2(4) . . ? C89 N5 Fe1 112.9(4) . . ? C90 N6 C94 116.4(5) . . ? C90 N6 Fe1 130.6(4) . . ? C94 N6 Fe1 112.9(4) . . ? C6 C1 C2 118.0(7) . . ? C6 C1 S1 119.2(6) . . ? C2 C1 S1 122.5(5) . . ? C1 C2 C3 120.4(8) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C4 C3 C2 119.3(9) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C5 C4 C3 119.3(9) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C4 C5 C6 122.2(9) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C5 C6 C1 120.7(9) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? C12 C7 C8 118.2(6) . . ? C12 C7 S2 121.6(5) . . ? C8 C7 S2 120.1(5) . . ? C7 C8 C9 121.0(7) . . ? C7 C8 H8 119.5 . . ? C9 C8 H8 119.5 . . ? C10 C9 C8 120.0(7) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C11 C10 C9 118.9(7) . . ? C11 C10 H10 120.6 . . ? C9 C10 H10 120.6 . . ? C10 C11 C12 121.4(7) . . ? C10 C11 H11 119.3 . . ? C12 C11 H11 119.3 . . ? C7 C12 C11 120.5(6) . . ? C7 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C18 C13 C14 117.6(6) . . ? C18 C13 S3 118.9(6) . . ? C14 C13 S3 123.4(5) . . ? C15 C14 C13 121.7(7) . . ? C15 C14 H14 119.2 . . ? C13 C14 H14 119.2 . . ? C16 C15 C14 120.4(8) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 119.6(8) . . ? C15 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? C18 C17 C16 119.7(8) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C13 C18 C17 121.0(8) . . ? C13 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C20 C19 C24 118.0(6) . . ? C20 C19 S4 122.1(5) . . ? C24 C19 S4 119.9(5) . . ? C19 C20 C21 121.8(7) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C22 C21 C20 120.3(8) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 119.6(8) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C22 C23 C24 120.5(8) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C19 C24 C23 119.7(8) . . ? C19 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C30 C25 C26 117.7(7) . . ? C30 C25 S5 123.0(5) . . ? C26 C25 S5 119.1(6) . . ? C25 C26 C27 120.9(8) . . ? C25 C26 H26 119.6 . . ? C27 C26 H26 119.6 . . ? C28 C27 C26 120.4(9) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C27 C28 C29 120.0(9) . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C30 119.5(9) . . ? C28 C29 H29 120.3 . . ? C30 C29 H29 120.3 . . ? C25 C30 C29 121.5(8) . . ? C25 C30 H30 119.2 . . ? C29 C30 H30 119.2 . . ? C32 C31 C36 117.6(7) . . ? C32 C31 S6 124.4(5) . . ? C36 C31 S6 118.0(6) . . ? C31 C32 C33 121.1(7) . . ? C31 C32 H32 119.5 . . ? C33 C32 H32 119.5 . . ? C34 C33 C32 119.0(9) . . ? C34 C33 H33 120.5 . . ? C32 C33 H33 120.5 . . ? C33 C34 C35 119.6(9) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C36 C35 C34 121.5(9) . . ? C36 C35 H35 119.2 . . ? C34 C35 H35 119.2 . . ? C35 C36 C31 121.1(9) . . ? C35 C36 H36 119.5 . . ? C31 C36 H36 119.5 . . ? C38 C37 C42 115.8(9) . . ? C38 C37 S7 125.0(8) . . ? C42 C37 S7 119.2(7) . . ? C37 C38 C39 122.7(10) . . ? C37 C38 H38 118.7 . . ? C39 C38 H38 118.7 . . ? C38 C39 C40 118.2(10) . . ? C38 C39 H39 120.9 . . ? C40 C39 H39 120.9 . . ? C41 C40 C39 120.0(12) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C42 119.7(12) . . ? C40 C41 H41 120.2 . . ? C42 C41 H41 120.2 . . ? C41 C42 C37 123.5(10) . . ? C41 C42 H42 118.2 . . ? C37 C42 H42 118.2 . . ? C44 C43 C48 118.6(6) . . ? C44 C43 S8 118.4(5) . . ? C48 C43 S8 123.0(5) . . ? C43 C44 C45 119.8(6) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C46 C45 C44 121.9(7) . . ? C46 C45 H45 119.1 . . ? C44 C45 H45 119.1 . . ? C45 C46 C47 118.8(6) . . ? C45 C46 H46 120.6 . . ? C47 C46 H46 120.6 . . ? C46 C47 C48 121.0(7) . . ? C46 C47 H47 119.5 . . ? C48 C47 H47 119.5 . . ? C47 C48 C43 119.8(6) . . ? C47 C48 H48 120.1 . . ? C43 C48 H48 120.1 . . ? C54 C49 C50 120.0(7) . . ? C54 C49 S9 121.7(5) . . ? C50 C49 S9 118.3(6) . . ? C49 C50 C51 119.5(8) . . ? C49 C50 H50 120.3 . . ? C51 C50 H50 120.3 . . ? C52 C51 C50 120.0(8) . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C53 C52 C51 120.5(8) . . ? C53 C52 H52 119.8 . . ? C51 C52 H52 119.8 . . ? C52 C53 C54 120.1(8) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C49 C54 C53 119.9(7) . . ? C49 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C56 C55 C60 116.8(7) . . ? C56 C55 S10 124.3(5) . . ? C60 C55 S10 118.9(6) . . ? C55 C56 C57 121.4(7) . . ? C55 C56 H56 119.3 . . ? C57 C56 H56 119.3 . . ? C58 C57 C56 119.3(8) . . ? C58 C57 H57 120.3 . . ? C56 C57 H57 120.3 . . ? C59 C58 C57 120.6(8) . . ? C59 C58 H58 119.7 . . ? C57 C58 H58 119.7 . . ? C60 C59 C58 120.2(8) . . ? C60 C59 H59 119.9 . . ? C58 C59 H59 119.9 . . ? C59 C60 C55 121.6(8) . . ? C59 C60 H60 119.2 . . ? C55 C60 H60 119.2 . . ? N1 C61 C62 122.4(6) . . ? N1 C61 H61 118.8 . . ? C62 C61 H61 118.8 . . ? C63 C62 C61 120.9(6) . . ? C63 C62 H62 119.5 . . ? C61 C62 H62 119.5 . . ? C62 C63 C64 118.4(6) . . ? C62 C63 H63 120.8 . . ? C64 C63 H63 120.8 . . ? C63 C64 C65 117.9(6) . . ? C63 C64 C71 123.9(6) . . ? C65 C64 C71 118.2(6) . . ? N1 C65 C64 124.4(6) . . ? N1 C65 C70 115.4(5) . . ? C64 C65 C70 120.2(6) . . ? N2 C66 C67 123.2(6) . . ? N2 C66 H66 118.4 . . ? C67 C66 H66 118.4 . . ? C68 C67 C66 120.2(6) . . ? C68 C67 H67 119.9 . . ? C66 C67 H67 119.9 . . ? C67 C68 C69 119.3(6) . . ? C67 C68 H68 120.3 . . ? C69 C68 H68 120.3 . . ? C70 C69 C68 117.5(6) . . ? C70 C69 C72 117.8(6) . . ? C68 C69 C72 124.6(6) . . ? N2 C70 C69 123.0(5) . . ? N2 C70 C65 116.0(5) . . ? C69 C70 C65 120.9(5) . . ? C72 C71 C64 120.5(6) . . ? C72 C71 H71 119.7 . . ? C64 C71 H71 119.7 . . ? C71 C72 C69 122.3(6) . . ? C71 C72 H72 118.8 . . ? C69 C72 H72 118.8 . . ? N3 C73 C74 122.1(6) . . ? N3 C73 H73 119.0 . . ? C74 C73 H73 119.0 . . ? C75 C74 C73 121.1(7) . . ? C75 C74 H74 119.5 . . ? C73 C74 H74 119.5 . . ? C74 C75 C76 119.5(6) . . ? C74 C75 H75 120.3 . . ? C76 C75 H75 120.3 . . ? C77 C76 C75 116.4(6) . . ? C77 C76 C83 117.9(6) . . ? C75 C76 C83 125.6(6) . . ? N3 C77 C76 124.2(6) . . ? N3 C77 C82 116.0(5) . . ? C76 C77 C82 119.7(5) . . ? N4 C78 C79 123.1(6) . . ? N4 C78 H78 118.4 . . ? C79 C78 H78 118.4 . . ? C80 C79 C78 120.6(6) . . ? C80 C79 H79 119.7 . . ? C78 C79 H79 119.7 . . ? C79 C80 C81 119.3(6) . . ? C79 C80 H80 120.3 . . ? C81 C80 H80 120.3 . . ? C82 C81 C80 116.5(6) . . ? C82 C81 C84 117.9(6) . . ? C80 C81 C84 125.6(6) . . ? N4 C82 C81 124.0(5) . . ? N4 C82 C77 115.2(5) . . ? C81 C82 C77 120.7(5) . . ? C84 C83 C76 122.5(6) . . ? C84 C83 H83 118.7 . . ? C76 C83 H83 118.7 . . ? C83 C84 C81 121.2(6) . . ? C83 C84 H84 119.4 . . ? C81 C84 H84 119.4 . . ? N5 C85 C86 122.2(6) . . ? N5 C85 H85 118.9 . . ? C86 C85 H85 118.9 . . ? C87 C86 C85 120.9(6) . . ? C87 C86 H86 119.6 . . ? C85 C86 H86 119.6 . . ? C86 C87 C88 119.2(6) . . ? C86 C87 H87 120.4 . . ? C88 C87 H87 120.4 . . ? C87 C88 C89 116.9(6) . . ? C87 C88 C95 124.4(6) . . ? C89 C88 C95 118.7(6) . . ? N5 C89 C88 123.9(5) . . ? N5 C89 C94 116.0(5) . . ? C88 C89 C94 120.2(5) . . ? N6 C90 C91 123.0(6) . . ? N6 C90 H90 118.5 . . ? C91 C90 H90 118.5 . . ? C92 C91 C90 119.7(6) . . ? C92 C91 H91 120.1 . . ? C90 C91 H91 120.1 . . ? C91 C92 C93 119.9(6) . . ? C91 C92 H92 120.0 . . ? C93 C92 H92 120.0 . . ? C94 C93 C92 117.2(6) . . ? C94 C93 C96 117.8(6) . . ? C92 C93 C96 124.9(6) . . ? N6 C94 C93 123.6(5) . . ? N6 C94 C89 115.8(5) . . ? C93 C94 C89 120.6(5) . . ? C96 C95 C88 121.3(6) . . ? C96 C95 H95 119.3 . . ? C88 C95 H95 119.3 . . ? C95 C96 C93 121.5(6) . . ? C95 C96 H96 119.3 . . ? C93 C96 H96 119.3 . . ? C98 C97 H97A 109.5 . . ? C98 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C98 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? N7 C98 C97 167(3) . . ? 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 S3 Cd1 S1 C1 -74.5(2) . . . . ? S4 Cd1 S1 C1 162.2(2) . . . . ? S2 Cd1 S1 C1 38.8(2) . . . . ? S6 Cd3 S2 C7 -53.5(2) . . . . ? S5 Cd3 S2 C7 165.5(2) . . . . ? S8 Cd3 S2 C7 64.5(2) . . . . ? S6 Cd3 S2 Cd1 -166.53(6) . . . . ? S5 Cd3 S2 Cd1 52.44(7) . . . . ? S8 Cd3 S2 Cd1 -48.59(8) . . . . ? S1 Cd1 S2 C7 61.9(2) . . . . ? S3 Cd1 S2 C7 -177.32(19) . . . . ? S4 Cd1 S2 C7 -59.26(19) . . . . ? S1 Cd1 S2 Cd3 173.88(6) . . . . ? S3 Cd1 S2 Cd3 -65.31(7) . . . . ? S4 Cd1 S2 Cd3 52.75(7) . . . . ? S1 Cd1 S3 C13 -58.6(2) . . . . ? S4 Cd1 S3 C13 63.2(2) . . . . ? S2 Cd1 S3 C13 -177.9(2) . . . . ? S1 Cd1 S3 Cd2 -165.35(7) . . . . ? S4 Cd1 S3 Cd2 -43.57(8) . . . . ? S2 Cd1 S3 Cd2 75.40(7) . . . . ? S7 Cd2 S3 C13 61.7(2) . . . . ? S9 Cd2 S3 C13 -67.1(2) . . . . ? S5 Cd2 S3 C13 -177.2(2) . . . . ? S7 Cd2 S3 Cd1 172.78(7) . . . . ? S9 Cd2 S3 Cd1 44.05(8) . . . . ? S5 Cd2 S3 Cd1 -66.04(7) . . . . ? S1 Cd1 S4 C19 -49.9(2) . . . . ? S3 Cd1 S4 C19 -174.8(2) . . . . ? S2 Cd1 S4 C19 73.1(2) . . . . ? S1 Cd1 S4 Cd4 -172.82(6) . . . . ? S3 Cd1 S4 Cd4 62.30(8) . . . . ? S2 Cd1 S4 Cd4 -49.87(8) . . . . ? S10 Cd4 S4 C19 64.9(2) . . . . ? S8 Cd4 S4 C19 -80.9(2) . . . . ? S9 Cd4 S4 C19 167.7(2) . . . . ? S10 Cd4 S4 Cd1 -172.23(6) . . . . ? S8 Cd4 S4 Cd1 41.94(8) . . . . ? S9 Cd4 S4 Cd1 -69.44(7) . . . . ? S6 Cd3 S5 C25 -60.2(3) . . . . ? S2 Cd3 S5 C25 77.2(2) . . . . ? S8 Cd3 S5 C25 -163.9(2) . . . . ? S6 Cd3 S5 Cd2 176.00(7) . . . . ? S2 Cd3 S5 Cd2 -46.60(9) . . . . ? S8 Cd3 S5 Cd2 72.30(8) . . . . ? S7 Cd2 S5 C25 45.7(2) . . . . ? S9 Cd2 S5 C25 169.7(2) . . . . ? S3 Cd2 S5 C25 -77.7(2) . . . . ? S7 Cd2 S5 Cd3 174.02(9) . . . . ? S9 Cd2 S5 Cd3 -62.05(8) . . . . ? S3 Cd2 S5 Cd3 50.55(8) . . . . ? S2 Cd3 S6 C31 -65.1(2) . . . . ? S5 Cd3 S6 C31 70.3(2) . . . . ? S8 Cd3 S6 C31 168.3(2) . . . . ? S9 Cd2 S7 C37 24.1(3) . . . . ? S3 Cd2 S7 C37 -101.9(3) . . . . ? S5 Cd2 S7 C37 143.0(3) . . . . ? S10 Cd4 S8 C43 -59.2(2) . . . . ? S9 Cd4 S8 C43 -174.6(2) . . . . ? S4 Cd4 S8 C43 83.1(2) . . . . ? S10 Cd4 S8 Cd3 -178.08(6) . . . . ? S9 Cd4 S8 Cd3 66.58(8) . . . . ? S4 Cd4 S8 Cd3 -35.74(9) . . . . ? S6 Cd3 S8 C43 43.2(2) . . . . ? S2 Cd3 S8 C43 -81.7(2) . . . . ? S5 Cd3 S8 C43 166.4(2) . . . . ? S6 Cd3 S8 Cd4 164.77(7) . . . . ? S2 Cd3 S8 Cd4 39.82(8) . . . . ? S5 Cd3 S8 Cd4 -72.09(7) . . . . ? S7 Cd2 S9 C49 52.4(2) . . . . ? S3 Cd2 S9 C49 -178.0(2) . . . . ? S5 Cd2 S9 C49 -70.4(2) . . . . ? S7 Cd2 S9 Cd4 164.54(8) . . . . ? S3 Cd2 S9 Cd4 -65.86(8) . . . . ? S5 Cd2 S9 Cd4 41.73(8) . . . . ? S10 Cd4 S9 C49 -66.7(2) . . . . ? S8 Cd4 S9 C49 61.4(2) . . . . ? S4 Cd4 S9 C49 -179.4(2) . . . . ? S10 Cd4 S9 Cd2 -174.20(7) . . . . ? S8 Cd4 S9 Cd2 -46.05(8) . . . . ? S4 Cd4 S9 Cd2 73.16(7) . . . . ? S8 Cd4 S10 C55 34.7(2) . . . . ? S9 Cd4 S10 C55 153.5(2) . . . . ? S4 Cd4 S10 C55 -109.4(2) . . . . ? N4 Fe1 N1 C61 -141.4(17) . . . . ? N3 Fe1 N1 C61 -86.9(6) . . . . ? N2 Fe1 N1 C61 -179.9(6) . . . . ? N6 Fe1 N1 C61 88.8(6) . . . . ? N5 Fe1 N1 C61 6.4(6) . . . . ? N4 Fe1 N1 C65 41(2) . . . . ? N3 Fe1 N1 C65 95.6(4) . . . . ? N2 Fe1 N1 C65 2.6(4) . . . . ? N6 Fe1 N1 C65 -88.7(4) . . . . ? N5 Fe1 N1 C65 -171.1(4) . . . . ? N4 Fe1 N2 C66 6.9(5) . . . . ? N1 Fe1 N2 C66 -176.7(5) . . . . ? N3 Fe1 N2 C66 90.0(5) . . . . ? N6 Fe1 N2 C66 -87.7(5) . . . . ? N5 Fe1 N2 C66 -116.4(15) . . . . ? N4 Fe1 N2 C70 -179.5(4) . . . . ? N1 Fe1 N2 C70 -3.2(4) . . . . ? N3 Fe1 N2 C70 -96.5(4) . . . . ? N6 Fe1 N2 C70 85.9(4) . . . . ? N5 Fe1 N2 C70 57.2(16) . . . . ? N4 Fe1 N3 C73 -179.4(5) . . . . ? N1 Fe1 N3 C73 5.4(5) . . . . ? N2 Fe1 N3 C73 88.5(5) . . . . ? N6 Fe1 N3 C73 -118(2) . . . . ? N5 Fe1 N3 C73 -88.3(5) . . . . ? N4 Fe1 N3 C77 -1.6(4) . . . . ? N1 Fe1 N3 C77 -176.8(4) . . . . ? N2 Fe1 N3 C77 -93.7(4) . . . . ? N6 Fe1 N3 C77 60(2) . . . . ? N5 Fe1 N3 C77 89.5(4) . . . . ? N1 Fe1 N4 C78 -123.1(18) . . . . ? N3 Fe1 N4 C78 -178.1(5) . . . . ? N2 Fe1 N4 C78 -84.9(5) . . . . ? N6 Fe1 N4 C78 6.5(5) . . . . ? N5 Fe1 N4 C78 89.0(5) . . . . ? N1 Fe1 N4 C82 55(2) . . . . ? N3 Fe1 N4 C82 0.3(4) . . . . ? N2 Fe1 N4 C82 93.6(4) . . . . ? N6 Fe1 N4 C82 -175.1(4) . . . . ? N5 Fe1 N4 C82 -92.5(4) . . . . ? N4 Fe1 N5 C85 85.5(5) . . . . ? N1 Fe1 N5 C85 -91.4(5) . . . . ? N3 Fe1 N5 C85 2.5(5) . . . . ? N2 Fe1 N5 C85 -151.2(14) . . . . ? N6 Fe1 N5 C85 179.9(5) . . . . ? N4 Fe1 N5 C89 -96.3(4) . . . . ? N1 Fe1 N5 C89 86.8(4) . . . . ? N3 Fe1 N5 C89 -179.3(4) . . . . ? N2 Fe1 N5 C89 27.0(17) . . . . ? N6 Fe1 N5 C89 -1.9(4) . . . . ? N4 Fe1 N6 C90 -91.5(5) . . . . ? N1 Fe1 N6 C90 83.9(5) . . . . ? N3 Fe1 N6 C90 -152.5(19) . . . . ? N2 Fe1 N6 C90 1.1(5) . . . . ? N5 Fe1 N6 C90 177.6(5) . . . . ? N4 Fe1 N6 C94 93.0(4) . . . . ? N1 Fe1 N6 C94 -91.5(4) . . . . ? N3 Fe1 N6 C94 32(2) . . . . ? N2 Fe1 N6 C94 -174.3(4) . . . . ? N5 Fe1 N6 C94 2.2(4) . . . . ? Cd1 S1 C1 C6 -146.8(5) . . . . ? Cd1 S1 C1 C2 38.2(6) . . . . ? C6 C1 C2 C3 0.0(10) . . . . ? S1 C1 C2 C3 175.0(6) . . . . ? C1 C2 C3 C4 -0.9(11) . . . . ? C2 C3 C4 C5 0.1(13) . . . . ? C3 C4 C5 C6 1.8(14) . . . . ? C4 C5 C6 C1 -2.8(13) . . . . ? C2 C1 C6 C5 1.8(10) . . . . ? S1 C1 C6 C5 -173.3(6) . . . . ? Cd3 S2 C7 C12 -131.7(5) . . . . ? Cd1 S2 C7 C12 -14.1(5) . . . . ? Cd3 S2 C7 C8 51.9(5) . . . . ? Cd1 S2 C7 C8 169.5(4) . . . . ? C12 C7 C8 C9 1.2(10) . . . . ? S2 C7 C8 C9 177.8(5) . . . . ? C7 C8 C9 C10 -0.1(11) . . . . ? C8 C9 C10 C11 -1.3(12) . . . . ? C9 C10 C11 C12 1.7(13) . . . . ? C8 C7 C12 C11 -0.8(10) . . . . ? S2 C7 C12 C11 -177.4(6) . . . . ? C10 C11 C12 C7 -0.6(12) . . . . ? Cd1 S3 C13 C18 146.3(6) . . . . ? Cd2 S3 C13 C18 -97.7(6) . . . . ? Cd1 S3 C13 C14 -36.1(7) . . . . ? Cd2 S3 C13 C14 80.0(6) . . . . ? C18 C13 C14 C15 1.1(12) . . . . ? S3 C13 C14 C15 -176.5(7) . . . . ? C13 C14 C15 C16 -1.0(14) . . . . ? C14 C15 C16 C17 0.8(15) . . . . ? C15 C16 C17 C18 -0.8(16) . . . . ? C14 C13 C18 C17 -1.1(12) . . . . ? S3 C13 C18 C17 176.7(7) . . . . ? C16 C17 C18 C13 0.9(15) . . . . ? Cd1 S4 C19 C20 -117.4(5) . . . . ? Cd4 S4 C19 C20 8.3(6) . . . . ? Cd1 S4 C19 C24 63.9(5) . . . . ? Cd4 S4 C19 C24 -170.4(5) . . . . ? C24 C19 C20 C21 2.4(11) . . . . ? S4 C19 C20 C21 -176.3(6) . . . . ? C19 C20 C21 C22 -1.4(13) . . . . ? C20 C21 C22 C23 1.2(14) . . . . ? C21 C22 C23 C24 -2.2(13) . . . . ? C20 C19 C24 C23 -3.4(10) . . . . ? S4 C19 C24 C23 175.4(6) . . . . ? C22 C23 C24 C19 3.3(12) . . . . ? Cd3 S5 C25 C30 -13.2(8) . . . . ? Cd2 S5 C25 C30 118.4(7) . . . . ? Cd3 S5 C25 C26 162.2(5) . . . . ? Cd2 S5 C25 C26 -66.2(6) . . . . ? C30 C25 C26 C27 -0.6(12) . . . . ? S5 C25 C26 C27 -176.3(7) . . . . ? C25 C26 C27 C28 1.2(15) . . . . ? C26 C27 C28 C29 -0.8(18) . . . . ? C27 C28 C29 C30 0.0(19) . . . . ? C26 C25 C30 C29 -0.2(14) . . . . ? S5 C25 C30 C29 175.2(8) . . . . ? C28 C29 C30 C25 0.6(18) . . . . ? Cd3 S6 C31 C32 20.1(6) . . . . ? Cd3 S6 C31 C36 -160.2(5) . . . . ? C36 C31 C32 C33 2.5(10) . . . . ? S6 C31 C32 C33 -177.7(5) . . . . ? C31 C32 C33 C34 -1.2(12) . . . . ? C32 C33 C34 C35 -0.9(14) . . . . ? C33 C34 C35 C36 1.6(15) . . . . ? C34 C35 C36 C31 -0.2(13) . . . . ? C32 C31 C36 C35 -1.9(11) . . . . ? S6 C31 C36 C35 178.4(6) . . . . ? Cd2 S7 C37 C38 50.6(7) . . . . ? Cd2 S7 C37 C42 -130.7(7) . . . . ? C42 C37 C38 C39 3.5(13) . . . . ? S7 C37 C38 C39 -177.8(7) . . . . ? C37 C38 C39 C40 -2.4(15) . . . . ? C38 C39 C40 C41 -0.6(18) . . . . ? C39 C40 C41 C42 2(2) . . . . ? C40 C41 C42 C37 -1(2) . . . . ? C38 C37 C42 C41 -1.9(15) . . . . ? S7 C37 C42 C41 179.3(10) . . . . ? Cd4 S8 C43 C44 111.9(4) . . . . ? Cd3 S8 C43 C44 -124.1(4) . . . . ? Cd4 S8 C43 C48 -67.5(5) . . . . ? Cd3 S8 C43 C48 56.5(5) . . . . ? C48 C43 C44 C45 1.8(9) . . . . ? S8 C43 C44 C45 -177.6(5) . . . . ? C43 C44 C45 C46 -0.9(10) . . . . ? C44 C45 C46 C47 -0.1(11) . . . . ? C45 C46 C47 C48 0.2(11) . . . . ? C46 C47 C48 C43 0.7(10) . . . . ? C44 C43 C48 C47 -1.7(9) . . . . ? S8 C43 C48 C47 177.7(5) . . . . ? Cd2 S9 C49 C54 74.4(5) . . . . ? Cd4 S9 C49 C54 -45.3(5) . . . . ? Cd2 S9 C49 C50 -103.8(5) . . . . ? Cd4 S9 C49 C50 136.5(5) . . . . ? C54 C49 C50 C51 -2.0(11) . . . . ? S9 C49 C50 C51 176.2(7) . . . . ? C49 C50 C51 C52 1.5(14) . . . . ? C50 C51 C52 C53 -0.4(15) . . . . ? C51 C52 C53 C54 -0.2(13) . . . . ? C50 C49 C54 C53 1.4(10) . . . . ? S9 C49 C54 C53 -176.7(5) . . . . ? C52 C53 C54 C49 -0.3(11) . . . . ? Cd4 S10 C55 C56 16.1(6) . . . . ? Cd4 S10 C55 C60 -165.2(4) . . . . ? C60 C55 C56 C57 -0.2(10) . . . . ? S10 C55 C56 C57 178.6(6) . . . . ? C55 C56 C57 C58 2.1(12) . . . . ? C56 C57 C58 C59 -3.0(14) . . . . ? C57 C58 C59 C60 2.1(14) . . . . ? C58 C59 C60 C55 -0.2(12) . . . . ? C56 C55 C60 C59 -0.8(10) . . . . ? S10 C55 C60 C59 -179.6(6) . . . . ? C65 N1 C61 C62 0.8(9) . . . . ? Fe1 N1 C61 C62 -176.6(5) . . . . ? N1 C61 C62 C63 0.9(12) . . . . ? C61 C62 C63 C64 -1.3(12) . . . . ? C62 C63 C64 C65 -0.1(11) . . . . ? C62 C63 C64 C71 178.9(7) . . . . ? C61 N1 C65 C64 -2.3(9) . . . . ? Fe1 N1 C65 C64 175.6(5) . . . . ? C61 N1 C65 C70 -179.4(5) . . . . ? Fe1 N1 C65 C70 -1.5(6) . . . . ? C63 C64 C65 N1 1.9(10) . . . . ? C71 C64 C65 N1 -177.1(6) . . . . ? C63 C64 C65 C70 179.0(6) . . . . ? C71 C64 C65 C70 -0.1(9) . . . . ? C70 N2 C66 C67 -0.3(9) . . . . ? Fe1 N2 C66 C67 173.1(5) . . . . ? N2 C66 C67 C68 0.5(10) . . . . ? C66 C67 C68 C69 -0.2(10) . . . . ? C67 C68 C69 C70 -0.3(10) . . . . ? C67 C68 C69 C72 -177.5(7) . . . . ? C66 N2 C70 C69 -0.2(8) . . . . ? Fe1 N2 C70 C69 -174.8(5) . . . . ? C66 N2 C70 C65 177.8(5) . . . . ? Fe1 N2 C70 C65 3.2(6) . . . . ? C68 C69 C70 N2 0.5(9) . . . . ? C72 C69 C70 N2 177.9(6) . . . . ? C68 C69 C70 C65 -177.4(6) . . . . ? C72 C69 C70 C65 0.0(9) . . . . ? N1 C65 C70 N2 -1.2(8) . . . . ? C64 C65 C70 N2 -178.4(5) . . . . ? N1 C65 C70 C69 176.9(5) . . . . ? C64 C65 C70 C69 -0.3(9) . . . . ? C63 C64 C71 C72 -178.1(8) . . . . ? C65 C64 C71 C72 0.9(12) . . . . ? C64 C71 C72 C69 -1.3(13) . . . . ? C70 C69 C72 C71 0.8(12) . . . . ? C68 C69 C72 C71 178.1(8) . . . . ? C77 N3 C73 C74 -0.2(9) . . . . ? Fe1 N3 C73 C74 177.6(5) . . . . ? N3 C73 C74 C75 0.6(11) . . . . ? C73 C74 C75 C76 0.2(11) . . . . ? C74 C75 C76 C77 -1.3(10) . . . . ? C74 C75 C76 C83 178.3(7) . . . . ? C73 N3 C77 C76 -1.1(8) . . . . ? Fe1 N3 C77 C76 -179.2(5) . . . . ? C73 N3 C77 C82 -179.3(5) . . . . ? Fe1 N3 C77 C82 2.5(6) . . . . ? C75 C76 C77 N3 1.8(9) . . . . ? C83 C76 C77 N3 -177.8(5) . . . . ? C75 C76 C77 C82 -180.0(5) . . . . ? C83 C76 C77 C82 0.4(8) . . . . ? C82 N4 C78 C79 -2.3(8) . . . . ? Fe1 N4 C78 C79 176.0(4) . . . . ? N4 C78 C79 C80 1.7(9) . . . . ? C78 C79 C80 C81 0.7(9) . . . . ? C79 C80 C81 C82 -2.2(9) . . . . ? C79 C80 C81 C84 179.2(6) . . . . ? C78 N4 C82 C81 0.6(8) . . . . ? Fe1 N4 C82 C81 -178.0(4) . . . . ? C78 N4 C82 C77 179.6(5) . . . . ? Fe1 N4 C82 C77 0.9(6) . . . . ? C80 C81 C82 N4 1.6(8) . . . . ? C84 C81 C82 N4 -179.7(5) . . . . ? C80 C81 C82 C77 -177.3(5) . . . . ? C84 C81 C82 C77 1.4(8) . . . . ? N3 C77 C82 N4 -2.3(7) . . . . ? C76 C77 C82 N4 179.3(5) . . . . ? N3 C77 C82 C81 176.7(5) . . . . ? C76 C77 C82 C81 -1.7(8) . . . . ? C77 C76 C83 C84 1.2(10) . . . . ? C75 C76 C83 C84 -178.4(7) . . . . ? C76 C83 C84 C81 -1.5(11) . . . . ? C82 C81 C84 C83 0.2(9) . . . . ? C80 C81 C84 C83 178.7(6) . . . . ? C89 N5 C85 C86 -1.3(8) . . . . ? Fe1 N5 C85 C86 176.9(5) . . . . ? N5 C85 C86 C87 -0.4(10) . . . . ? C85 C86 C87 C88 2.1(10) . . . . ? C86 C87 C88 C89 -2.0(8) . . . . ? C86 C87 C88 C95 -179.7(6) . . . . ? C85 N5 C89 C88 1.3(8) . . . . ? Fe1 N5 C89 C88 -177.1(4) . . . . ? C85 N5 C89 C94 179.7(5) . . . . ? Fe1 N5 C89 C94 1.2(6) . . . . ? C87 C88 C89 N5 0.3(8) . . . . ? C95 C88 C89 N5 178.1(5) . . . . ? C87 C88 C89 C94 -178.0(5) . . . . ? C95 C88 C89 C94 -0.2(8) . . . . ? C94 N6 C90 C91 -1.0(8) . . . . ? Fe1 N6 C90 C91 -176.3(5) . . . . ? N6 C90 C91 C92 -0.4(10) . . . . ? C90 C91 C92 C93 1.6(10) . . . . ? C91 C92 C93 C94 -1.4(9) . . . . ? C91 C92 C93 C96 176.5(6) . . . . ? C90 N6 C94 C93 1.2(8) . . . . ? Fe1 N6 C94 C93 177.4(4) . . . . ? C90 N6 C94 C89 -178.3(5) . . . . ? Fe1 N6 C94 C89 -2.1(6) . . . . ? C92 C93 C94 N6 -0.1(8) . . . . ? C96 C93 C94 N6 -178.1(5) . . . . ? C92 C93 C94 C89 179.4(5) . . . . ? C96 C93 C94 C89 1.4(8) . . . . ? N5 C89 C94 N6 0.6(7) . . . . ? C88 C89 C94 N6 179.1(5) . . . . ? N5 C89 C94 C93 -178.9(5) . . . . ? C88 C89 C94 C93 -0.5(8) . . . . ? C87 C88 C95 C96 177.6(6) . . . . ? C89 C88 C95 C96 -0.1(9) . . . . ? C88 C95 C96 C93 1.1(10) . . . . ? C94 C93 C96 C95 -1.7(9) . . . . ? C92 C93 C96 C95 -179.5(6) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.794 _refine_diff_density_min -0.562 _refine_diff_density_rms 0.082 ##########################################END data_3_Ni _database_code_depnum_ccdc_archive 'CCDC 805778' #TrackingRef '- RuFeNi.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H76 Cd4 N6 Ni O S10' _chemical_formula_weight 2158.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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' O O 0.0106 0.0060 '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 14.134(2) _cell_length_b 17.186(3) _cell_length_c 19.929(4) _cell_angle_alpha 100.749(3) _cell_angle_beta 102.611(4) _cell_angle_gamma 94.427(3) _cell_volume 4606.1(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 16424 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.3 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2164 _exptl_absorpt_coefficient_mu 1.386 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4902 _exptl_absorpt_correction_T_max 0.5442 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42707 _diffrn_reflns_av_R_equivalents 0.0691 _diffrn_reflns_av_sigmaI/netI 0.0891 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.35 _reflns_number_total 16317 _reflns_number_gt 11396 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16317 _refine_ls_number_parameters 1073 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0887 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1234 _refine_ls_wR_factor_gt 0.1078 _refine_ls_goodness_of_fit_ref 0.937 _refine_ls_restrained_S_all 0.937 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.27583(3) 0.18459(3) 0.84495(3) 0.04635(13) Uani 1 1 d . . . Cd2 Cd 0.40002(3) 0.26439(3) 0.68956(3) 0.04540(13) Uani 1 1 d . . . Cd3 Cd 0.43677(3) 0.03105(3) 0.72807(3) 0.04594(13) Uani 1 1 d . . . Cd4 Cd 0.58504(4) 0.23145(3) 0.89060(3) 0.05233(15) Uani 1 1 d . . . Ni1 Ni 1.07713(6) 0.37536(5) 1.30792(4) 0.0391(2) Uani 1 1 d . . . S1 S 0.12965(14) 0.17909(12) 0.89353(11) 0.0632(5) Uani 1 1 d . . . S2 S 0.25919(12) 0.27051(10) 0.75065(9) 0.0448(4) Uani 1 1 d . . . S3 S 0.30108(12) 0.04060(10) 0.79605(9) 0.0483(4) Uani 1 1 d . . . S4 S 0.42937(13) 0.25813(10) 0.93309(9) 0.0500(4) Uani 1 1 d . . . S5 S 0.37243(16) 0.31662(13) 0.58008(11) 0.0661(5) Uani 1 1 d . . . S6 S 0.44467(13) 0.12557(10) 0.64510(9) 0.0501(4) Uani 1 1 d . . . S7 S 0.56128(13) 0.29781(10) 0.78269(9) 0.0505(4) Uani 1 1 d . . . S8 S 0.47025(15) -0.10813(11) 0.69687(11) 0.0620(5) Uani 1 1 d . . . S9 S 0.57265(12) 0.08331(10) 0.84000(10) 0.0504(4) Uani 1 1 d . . . S10 S 0.73856(18) 0.28578(15) 0.97727(14) 0.0922(8) Uani 1 1 d . . . N1 N 1.1608(4) 0.2832(3) 1.3233(3) 0.0435(13) Uani 1 1 d . . . N2 N 1.0898(4) 0.3342(3) 1.2058(3) 0.0448(13) Uani 1 1 d . . . N3 N 1.2028(4) 0.4571(3) 1.3254(3) 0.0422(13) Uani 1 1 d . . . N4 N 1.0141(3) 0.4764(3) 1.2862(3) 0.0414(12) Uani 1 1 d . . . N5 N 1.0625(3) 0.3995(3) 1.4112(3) 0.0399(12) Uani 1 1 d . . . N6 N 0.9428(4) 0.3069(3) 1.2950(3) 0.0429(13) Uani 1 1 d . . . C1 C 0.0946(5) 0.2759(5) 0.9017(4) 0.0572(19) Uani 1 1 d . . . C2 C -0.0035(6) 0.2858(6) 0.8923(4) 0.072(2) Uani 1 1 d . . . H2 H -0.0496 0.2407 0.8781 0.086 Uiso 1 1 calc R . . C3 C -0.0351(7) 0.3588(8) 0.9029(5) 0.092(3) Uani 1 1 d . . . H3 H -0.1015 0.3632 0.8965 0.111 Uiso 1 1 calc R . . C4 C 0.0306(9) 0.4246(8) 0.9228(5) 0.101(4) Uani 1 1 d . . . H4 H 0.0088 0.4744 0.9309 0.121 Uiso 1 1 calc R . . C5 C 0.1298(8) 0.4201(6) 0.9316(5) 0.087(3) Uani 1 1 d . . . H5 H 0.1745 0.4661 0.9443 0.104 Uiso 1 1 calc R . . C6 C 0.1608(6) 0.3440(5) 0.9207(4) 0.070(2) Uani 1 1 d . . . H6 H 0.2271 0.3395 0.9265 0.084 Uiso 1 1 calc R . . C7 C 0.1557(4) 0.2230(4) 0.6832(3) 0.0412(15) Uani 1 1 d . . . C8 C 0.1350(5) 0.2459(4) 0.6191(4) 0.0581(19) Uani 1 1 d . . . H8 H 0.1773 0.2857 0.6114 0.070 Uiso 1 1 calc R . . C9 C 0.0538(6) 0.2120(5) 0.5661(4) 0.065(2) Uani 1 1 d . . . H9 H 0.0427 0.2279 0.5232 0.078 Uiso 1 1 calc R . . C10 C -0.0104(6) 0.1542(5) 0.5777(4) 0.072(2) Uani 1 1 d . . . H10 H -0.0663 0.1317 0.5431 0.087 Uiso 1 1 calc R . . C11 C 0.0085(6) 0.1303(5) 0.6403(5) 0.076(2) Uani 1 1 d . . . H11 H -0.0342 0.0906 0.6477 0.092 Uiso 1 1 calc R . . C12 C 0.0905(5) 0.1644(4) 0.6931(4) 0.0567(19) Uani 1 1 d . . . H12 H 0.1017 0.1476 0.7356 0.068 Uiso 1 1 calc R . . C13 C 0.1896(5) -0.0098(3) 0.7404(4) 0.0435(16) Uani 1 1 d . . . C14 C 0.1793(6) -0.0392(5) 0.6698(4) 0.066(2) Uani 1 1 d . . . H14 H 0.2313 -0.0293 0.6497 0.079 Uiso 1 1 calc R . . C15 C 0.0939(7) -0.0831(6) 0.6279(5) 0.088(3) Uani 1 1 d . . . H15 H 0.0892 -0.1038 0.5805 0.106 Uiso 1 1 calc R . . C16 C 0.0162(7) -0.0957(5) 0.6568(6) 0.085(3) Uani 1 1 d . . . H16 H -0.0420 -0.1243 0.6288 0.102 Uiso 1 1 calc R . . C17 C 0.0236(6) -0.0670(5) 0.7256(6) 0.089(3) Uani 1 1 d . . . H17 H -0.0294 -0.0766 0.7448 0.106 Uiso 1 1 calc R . . C18 C 0.1095(6) -0.0230(5) 0.7682(5) 0.069(2) Uani 1 1 d . . . H18 H 0.1132 -0.0025 0.8155 0.083 Uiso 1 1 calc R . . C19 C 0.4477(5) 0.2071(4) 1.0038(3) 0.0462(16) Uani 1 1 d . . . C20 C 0.4870(6) 0.2496(5) 1.0722(4) 0.078(2) Uani 1 1 d . . . H20 H 0.5000 0.3049 1.0806 0.093 Uiso 1 1 calc R . . C21 C 0.5073(8) 0.2115(7) 1.1283(5) 0.099(3) Uani 1 1 d . . . H21 H 0.5356 0.2404 1.1736 0.119 Uiso 1 1 calc R . . C22 C 0.4845(7) 0.1299(6) 1.1156(5) 0.087(3) Uani 1 1 d . . . H22 H 0.4965 0.1037 1.1528 0.105 Uiso 1 1 calc R . . C23 C 0.4455(7) 0.0880(6) 1.0509(5) 0.084(3) Uani 1 1 d . . . H23 H 0.4309 0.0329 1.0433 0.100 Uiso 1 1 calc R . . C24 C 0.4264(6) 0.1259(5) 0.9948(4) 0.069(2) Uani 1 1 d . . . H24 H 0.3985 0.0957 0.9500 0.083 Uiso 1 1 calc R . . C25 C 0.3648(5) 0.4190(4) 0.5977(4) 0.0582(19) Uani 1 1 d . . . C26 C 0.3804(6) 0.4637(6) 0.5485(5) 0.078(3) Uani 1 1 d . . . H26 H 0.3942 0.4373 0.5072 0.093 Uiso 1 1 calc R . . C27 C 0.3767(8) 0.5431(8) 0.5577(7) 0.108(4) Uani 1 1 d . . . H27 H 0.3843 0.5698 0.5224 0.130 Uiso 1 1 calc R . . C28 C 0.3617(8) 0.5835(7) 0.6190(8) 0.115(5) Uani 1 1 d . . . H28 H 0.3639 0.6388 0.6277 0.138 Uiso 1 1 calc R . . C29 C 0.3436(7) 0.5426(6) 0.6673(6) 0.097(3) Uani 1 1 d . . . H29 H 0.3305 0.5701 0.7085 0.116 Uiso 1 1 calc R . . C30 C 0.3440(5) 0.4595(5) 0.6570(5) 0.067(2) Uani 1 1 d . . . H30 H 0.3300 0.4323 0.6906 0.080 Uiso 1 1 calc R . . C31 C 0.3599(5) 0.0878(3) 0.5636(3) 0.0426(15) Uani 1 1 d . . . C32 C 0.3955(6) 0.0633(4) 0.5040(4) 0.0546(18) Uani 1 1 d . . . H32 H 0.4626 0.0686 0.5077 0.066 Uiso 1 1 calc R . . C33 C 0.3329(7) 0.0315(4) 0.4399(4) 0.068(2) Uani 1 1 d . . . H33 H 0.3573 0.0148 0.4005 0.082 Uiso 1 1 calc R . . C34 C 0.2339(7) 0.0248(4) 0.4344(5) 0.074(2) Uani 1 1 d . . . H34 H 0.1913 0.0026 0.3911 0.089 Uiso 1 1 calc R . . C35 C 0.1975(6) 0.0499(5) 0.4912(5) 0.072(2) Uani 1 1 d . . . H35 H 0.1303 0.0459 0.4866 0.086 Uiso 1 1 calc R . . C36 C 0.2596(5) 0.0813(4) 0.5554(4) 0.0535(18) Uani 1 1 d . . . H36 H 0.2340 0.0984 0.5941 0.064 Uiso 1 1 calc R . . C37 C 0.5950(5) 0.4006(4) 0.8189(4) 0.0533(18) Uani 1 1 d . . . C38 C 0.5323(6) 0.4552(5) 0.8097(6) 0.093(3) Uani 1 1 d . . . H38 H 0.4670 0.4378 0.7875 0.111 Uiso 1 1 calc R . . C39 C 0.5623(8) 0.5367(6) 0.8323(7) 0.121(4) Uani 1 1 d . . . H39 H 0.5188 0.5733 0.8223 0.145 Uiso 1 1 calc R . . C40 C 0.6556(8) 0.5624(6) 0.8689(6) 0.113(4) Uani 1 1 d . . . H40 H 0.6755 0.6166 0.8871 0.136 Uiso 1 1 calc R . . C41 C 0.7203(7) 0.5081(6) 0.8790(6) 0.105(4) Uani 1 1 d . . . H41 H 0.7850 0.5255 0.9026 0.126 Uiso 1 1 calc R . . C42 C 0.6900(6) 0.4276(5) 0.8542(5) 0.078(3) Uani 1 1 d . . . H42 H 0.7346 0.3912 0.8615 0.094 Uiso 1 1 calc R . . C43 C 0.4326(5) -0.1484(4) 0.6081(4) 0.058(2) Uani 1 1 d . . . C44 C 0.4655(6) -0.2208(4) 0.5811(5) 0.074(2) Uani 1 1 d . . . H44 H 0.5066 -0.2454 0.6116 0.088 Uiso 1 1 calc R . . C45 C 0.4385(8) -0.2549(5) 0.5120(6) 0.087(3) Uani 1 1 d . . . H45 H 0.4621 -0.3021 0.4957 0.105 Uiso 1 1 calc R . . C46 C 0.3775(9) -0.2217(6) 0.4656(5) 0.099(4) Uani 1 1 d . . . H46 H 0.3610 -0.2459 0.4181 0.119 Uiso 1 1 calc R . . C47 C 0.3400(8) -0.1531(6) 0.4880(5) 0.092(3) Uani 1 1 d . . . H47 H 0.2960 -0.1313 0.4569 0.111 Uiso 1 1 calc R . . C48 C 0.3706(6) -0.1168(4) 0.5600(4) 0.066(2) Uani 1 1 d . . . H48 H 0.3477 -0.0691 0.5757 0.080 Uiso 1 1 calc R . . C49 C 0.6848(5) 0.0828(4) 0.8132(4) 0.0459(16) Uani 1 1 d . . . C50 C 0.7631(6) 0.0561(5) 0.8536(5) 0.078(2) Uani 1 1 d . . . H50 H 0.7560 0.0360 0.8926 0.094 Uiso 1 1 calc R . . C51 C 0.8530(7) 0.0595(6) 0.8352(6) 0.095(3) Uani 1 1 d . . . H51 H 0.9064 0.0437 0.8636 0.115 Uiso 1 1 calc R . . C52 C 0.8638(6) 0.0855(6) 0.7767(6) 0.085(3) Uani 1 1 d . . . H52 H 0.9234 0.0857 0.7641 0.102 Uiso 1 1 calc R . . C53 C 0.7874(6) 0.1111(5) 0.7370(4) 0.067(2) Uani 1 1 d . . . H53 H 0.7952 0.1303 0.6977 0.080 Uiso 1 1 calc R . . C54 C 0.6972(5) 0.1093(4) 0.7539(4) 0.0569(19) Uani 1 1 d . . . H54 H 0.6449 0.1261 0.7253 0.068 Uiso 1 1 calc R . . C55 C 0.7790(6) 0.2014(6) 1.0092(4) 0.083(3) Uani 1 1 d . . . C56 C 0.7190(7) 0.1480(7) 1.0317(5) 0.095(3) Uani 1 1 d . . . H56 H 0.6550 0.1573 1.0315 0.115 Uiso 1 1 calc R . . C57 C 0.7522(11) 0.0830(8) 1.0539(6) 0.124(5) Uani 1 1 d . . . H57 H 0.7107 0.0484 1.0684 0.149 Uiso 1 1 calc R . . C58 C 0.8465(12) 0.0677(9) 1.0552(7) 0.140(5) Uani 1 1 d . . . H58 H 0.8686 0.0225 1.0696 0.168 Uiso 1 1 calc R . . C59 C 0.9082(10) 0.1205(10) 1.0348(7) 0.148(5) Uani 1 1 d . . . H59 H 0.9730 0.1121 1.0372 0.178 Uiso 1 1 calc R . . C60 C 0.8740(7) 0.1847(8) 1.0114(6) 0.112(4) Uani 1 1 d . . . H60 H 0.9155 0.2186 0.9963 0.134 Uiso 1 1 calc R . . C61 C 1.1993(5) 0.2608(4) 1.3834(4) 0.0488(17) Uani 1 1 d . . . H61 H 1.1832 0.2850 1.4246 0.059 Uiso 1 1 calc R . . C62 C 1.2622(5) 0.2029(4) 1.3864(4) 0.0583(19) Uani 1 1 d . . . H62 H 1.2878 0.1890 1.4291 0.070 Uiso 1 1 calc R . . C63 C 1.2865(5) 0.1664(4) 1.3271(5) 0.064(2) Uani 1 1 d . . . H63 H 1.3276 0.1267 1.3286 0.077 Uiso 1 1 calc R . . C64 C 1.2494(5) 0.1891(4) 1.2642(4) 0.0581(19) Uani 1 1 d . . . C65 C 1.1864(4) 0.2476(4) 1.2647(4) 0.0454(16) Uani 1 1 d . . . C66 C 1.0550(6) 0.3594(4) 1.1465(4) 0.060(2) Uani 1 1 d . . . H66 H 1.0138 0.3990 1.1480 0.072 Uiso 1 1 calc R . . C67 C 1.0771(7) 0.3299(5) 1.0843(4) 0.070(2) Uani 1 1 d . . . H67 H 1.0525 0.3506 1.0451 0.084 Uiso 1 1 calc R . . C68 C 1.1346(7) 0.2707(5) 1.0790(4) 0.074(2) Uani 1 1 d . . . H68 H 1.1485 0.2499 1.0362 0.089 Uiso 1 1 calc R . . C69 C 1.1722(5) 0.2418(4) 1.1381(4) 0.0580(19) Uani 1 1 d . . . C70 C 1.1477(5) 0.2739(4) 1.2009(4) 0.0468(16) Uani 1 1 d . . . C71 C 1.2729(6) 0.1558(5) 1.1990(5) 0.076(2) Uani 1 1 d . . . H71 H 1.3137 0.1158 1.1980 0.091 Uiso 1 1 calc R . . C72 C 1.2375(6) 0.1810(5) 1.1394(5) 0.073(2) Uani 1 1 d . . . H72 H 1.2554 0.1589 1.0983 0.088 Uiso 1 1 calc R . . C73 C 1.2965(5) 0.4462(4) 1.3433(4) 0.0533(18) Uani 1 1 d . . . H73 H 1.3118 0.3968 1.3522 0.064 Uiso 1 1 calc R . . C74 C 1.3727(5) 0.5056(5) 1.3494(4) 0.067(2) Uani 1 1 d . . . H74 H 1.4373 0.4965 1.3639 0.080 Uiso 1 1 calc R . . C75 C 1.3518(5) 0.5761(5) 1.3339(4) 0.063(2) Uani 1 1 d . . . H75 H 1.4021 0.6154 1.3360 0.076 Uiso 1 1 calc R . . C76 C 1.2547(5) 0.5908(4) 1.3147(3) 0.0491(17) Uani 1 1 d . . . C77 C 1.1822(4) 0.5293(4) 1.3112(3) 0.0386(14) Uani 1 1 d . . . C78 C 0.9209(5) 0.4856(4) 1.2670(4) 0.0528(18) Uani 1 1 d . . . H78 H 0.8743 0.4433 1.2647 0.063 Uiso 1 1 calc R . . C79 C 0.8891(5) 0.5560(5) 1.2500(4) 0.060(2) Uani 1 1 d . . . H79 H 0.8227 0.5597 1.2358 0.072 Uiso 1 1 calc R . . C80 C 0.9563(6) 0.6192(4) 1.2544(4) 0.0539(18) Uani 1 1 d . . . H80 H 0.9364 0.6667 1.2437 0.065 Uiso 1 1 calc R . . C81 C 1.0538(5) 0.6117(4) 1.2749(3) 0.0442(16) Uani 1 1 d . . . C82 C 1.0811(4) 0.5396(3) 1.2903(3) 0.0373(14) Uani 1 1 d . . . C83 C 1.2241(6) 0.6637(4) 1.2975(4) 0.062(2) Uani 1 1 d . . . H83 H 1.2715 0.7051 1.2988 0.074 Uiso 1 1 calc R . . C84 C 1.1299(6) 0.6744(4) 1.2795(4) 0.062(2) Uani 1 1 d . . . H84 H 1.1133 0.7232 1.2698 0.074 Uiso 1 1 calc R . . C85 C 1.1238(5) 0.4419(4) 1.4689(4) 0.0480(17) Uani 1 1 d . . . H85 H 1.1812 0.4685 1.4644 0.058 Uiso 1 1 calc R . . C86 C 1.1069(5) 0.4487(4) 1.5354(4) 0.0593(19) Uani 1 1 d . . . H86 H 1.1522 0.4795 1.5742 0.071 Uiso 1 1 calc R . . C87 C 1.0239(6) 0.4104(4) 1.5441(4) 0.060(2) Uani 1 1 d . . . H87 H 1.0123 0.4142 1.5887 0.072 Uiso 1 1 calc R . . C88 C 0.9556(5) 0.3648(4) 1.4845(4) 0.0507(18) Uani 1 1 d . . . C89 C 0.9788(4) 0.3597(3) 1.4187(3) 0.0405(15) Uani 1 1 d . . . C90 C 0.8845(5) 0.2623(4) 1.2381(4) 0.0593(19) Uani 1 1 d . . . H90 H 0.9033 0.2577 1.1958 0.071 Uiso 1 1 calc R . . C91 C 0.7954(5) 0.2214(4) 1.2386(5) 0.071(2) Uani 1 1 d . . . H91 H 0.7558 0.1910 1.1970 0.085 Uiso 1 1 calc R . . C92 C 0.7663(5) 0.2261(5) 1.2999(5) 0.068(2) Uani 1 1 d . . . H92 H 0.7067 0.1994 1.3005 0.082 Uiso 1 1 calc R . . C93 C 0.8272(5) 0.2715(4) 1.3617(4) 0.0549(19) Uani 1 1 d . . . C94 C 0.9159(5) 0.3123(3) 1.3572(4) 0.0423(15) Uani 1 1 d . . . C95 C 0.8662(6) 0.3217(5) 1.4867(5) 0.063(2) Uani 1 1 d . . . H95 H 0.8499 0.3237 1.5297 0.076 Uiso 1 1 calc R . . C96 C 0.8055(6) 0.2784(5) 1.4283(5) 0.066(2) Uani 1 1 d . . . H96 H 0.7473 0.2520 1.4317 0.080 Uiso 1 1 calc R . . O1 O 0.6838(13) 0.4363(11) 0.1403(13) 0.189(15) Uani 0.63(3) 1 d P A 1 O1' O 0.6209(18) 0.4626(11) 0.058(2) 0.144(17) Uani 0.37(3) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0444(3) 0.0562(3) 0.0387(3) 0.0079(2) 0.0119(2) 0.0071(2) Cd2 0.0449(3) 0.0443(3) 0.0467(3) 0.0098(2) 0.0114(2) 0.0016(2) Cd3 0.0410(3) 0.0463(3) 0.0468(3) 0.0047(2) 0.0068(2) 0.0057(2) Cd4 0.0499(3) 0.0555(3) 0.0485(3) 0.0102(2) 0.0090(2) -0.0027(2) Ni1 0.0378(4) 0.0414(5) 0.0406(5) 0.0120(4) 0.0117(4) 0.0057(3) S1 0.0608(12) 0.0714(13) 0.0624(13) 0.0079(10) 0.0330(10) 0.0018(10) S2 0.0412(9) 0.0498(10) 0.0447(10) 0.0108(8) 0.0117(8) 0.0070(7) S3 0.0423(10) 0.0499(10) 0.0484(11) 0.0018(8) 0.0097(8) 0.0041(7) S4 0.0490(10) 0.0508(10) 0.0468(11) 0.0082(8) 0.0080(8) -0.0003(8) S5 0.0797(14) 0.0740(14) 0.0514(12) 0.0220(10) 0.0214(11) 0.0125(11) S6 0.0560(11) 0.0450(10) 0.0462(11) 0.0077(8) 0.0064(8) 0.0090(8) S7 0.0498(10) 0.0499(10) 0.0485(11) 0.0113(8) 0.0069(8) -0.0024(8) S8 0.0695(13) 0.0512(11) 0.0652(14) 0.0056(9) 0.0180(10) 0.0170(9) S9 0.0457(10) 0.0519(10) 0.0492(11) 0.0117(8) 0.0035(8) -0.0017(8) S10 0.0750(16) 0.0821(16) 0.0949(19) 0.0188(14) -0.0202(13) -0.0253(12) N1 0.038(3) 0.049(3) 0.050(4) 0.018(3) 0.016(3) 0.009(2) N2 0.057(3) 0.044(3) 0.037(3) 0.012(3) 0.016(3) 0.006(3) N3 0.038(3) 0.048(3) 0.044(3) 0.010(3) 0.017(3) 0.006(2) N4 0.034(3) 0.039(3) 0.053(4) 0.011(3) 0.010(2) 0.006(2) N5 0.033(3) 0.043(3) 0.048(3) 0.014(3) 0.014(3) 0.010(2) N6 0.040(3) 0.041(3) 0.046(4) 0.007(3) 0.008(3) 0.002(2) C1 0.053(5) 0.077(5) 0.043(4) 0.010(4) 0.017(4) 0.009(4) C2 0.052(5) 0.103(7) 0.064(6) 0.015(5) 0.017(4) 0.020(5) C3 0.064(6) 0.155(11) 0.064(6) 0.024(7) 0.017(5) 0.038(7) C4 0.124(10) 0.140(10) 0.069(7) 0.043(7) 0.044(7) 0.081(8) C5 0.118(9) 0.079(7) 0.073(7) 0.017(5) 0.042(6) 0.012(6) C6 0.070(6) 0.080(6) 0.068(6) 0.013(5) 0.031(5) 0.020(5) C7 0.043(4) 0.043(4) 0.041(4) 0.008(3) 0.014(3) 0.014(3) C8 0.054(5) 0.063(5) 0.059(5) 0.021(4) 0.010(4) 0.010(4) C9 0.071(5) 0.084(6) 0.038(4) 0.018(4) -0.002(4) 0.020(4) C10 0.055(5) 0.086(6) 0.064(6) 0.014(5) -0.008(4) 0.006(4) C11 0.059(5) 0.079(6) 0.081(7) 0.018(5) 0.001(5) -0.018(4) C12 0.063(5) 0.065(5) 0.041(4) 0.014(4) 0.009(4) 0.002(4) C13 0.044(4) 0.034(3) 0.053(5) 0.012(3) 0.009(3) 0.006(3) C14 0.062(5) 0.076(5) 0.051(5) 0.004(4) 0.008(4) -0.003(4) C15 0.081(7) 0.097(7) 0.070(7) 0.001(5) 0.000(5) -0.001(5) C16 0.068(6) 0.060(5) 0.105(8) 0.005(5) -0.015(6) 0.006(4) C17 0.052(5) 0.079(6) 0.139(10) 0.024(6) 0.037(6) -0.009(4) C18 0.060(5) 0.076(6) 0.074(6) 0.011(4) 0.033(4) -0.002(4) C19 0.043(4) 0.062(5) 0.034(4) 0.007(3) 0.012(3) 0.003(3) C20 0.102(7) 0.081(6) 0.043(5) 0.004(4) 0.012(5) 0.008(5) C21 0.117(9) 0.137(10) 0.042(6) 0.014(6) 0.015(5) 0.023(7) C22 0.103(8) 0.101(8) 0.075(7) 0.040(6) 0.036(6) 0.021(6) C23 0.111(8) 0.092(7) 0.044(5) 0.021(5) 0.012(5) -0.002(5) C24 0.084(6) 0.069(6) 0.051(5) 0.015(4) 0.009(4) -0.004(4) C25 0.045(4) 0.064(5) 0.066(5) 0.026(4) 0.004(4) 0.004(3) C26 0.059(5) 0.107(7) 0.079(6) 0.058(6) 0.005(4) 0.012(5) C27 0.105(9) 0.104(10) 0.116(10) 0.069(8) -0.008(8) -0.001(7) C28 0.094(8) 0.070(7) 0.174(14) 0.065(9) -0.018(9) 0.008(6) C29 0.086(7) 0.085(7) 0.108(9) 0.010(6) 0.005(6) 0.021(6) C30 0.065(5) 0.067(5) 0.070(6) 0.022(4) 0.011(4) 0.014(4) C31 0.050(4) 0.032(3) 0.046(4) 0.010(3) 0.009(3) 0.012(3) C32 0.067(5) 0.050(4) 0.049(5) 0.015(4) 0.014(4) 0.010(3) C33 0.105(7) 0.054(5) 0.048(5) 0.010(4) 0.021(5) 0.020(5) C34 0.085(7) 0.053(5) 0.070(6) 0.006(4) -0.007(5) 0.008(4) C35 0.056(5) 0.060(5) 0.090(7) 0.007(5) 0.006(5) 0.003(4) C36 0.046(4) 0.050(4) 0.064(5) 0.010(4) 0.012(4) 0.007(3) C37 0.054(4) 0.046(4) 0.050(5) -0.001(3) 0.005(4) -0.007(3) C38 0.066(6) 0.051(5) 0.141(9) -0.003(5) 0.005(6) 0.001(4) C39 0.098(8) 0.059(6) 0.184(13) -0.005(7) 0.011(8) 0.015(6) C40 0.104(9) 0.064(7) 0.140(11) -0.011(6) 0.001(8) -0.022(6) C41 0.076(7) 0.085(7) 0.130(10) 0.017(7) -0.011(6) -0.028(6) C42 0.063(5) 0.070(6) 0.086(7) 0.008(5) -0.001(5) -0.012(4) C43 0.058(5) 0.046(4) 0.080(6) 0.022(4) 0.028(4) 0.009(3) C44 0.069(5) 0.047(5) 0.103(8) 0.000(5) 0.031(5) 0.005(4) C45 0.112(8) 0.058(6) 0.089(8) -0.017(6) 0.048(7) 0.001(5) C46 0.154(11) 0.073(7) 0.063(7) -0.014(5) 0.043(7) -0.022(7) C47 0.140(9) 0.067(6) 0.063(6) 0.010(5) 0.022(6) -0.013(6) C48 0.086(6) 0.046(4) 0.065(6) 0.012(4) 0.016(5) 0.002(4) C49 0.041(4) 0.043(4) 0.047(4) 0.002(3) 0.004(3) 0.000(3) C50 0.065(6) 0.090(6) 0.077(6) 0.025(5) 0.002(5) 0.017(5) C51 0.057(6) 0.137(9) 0.088(8) 0.017(7) 0.004(5) 0.039(6) C52 0.046(5) 0.106(7) 0.093(8) -0.005(6) 0.017(5) 0.012(5) C53 0.062(5) 0.069(5) 0.066(6) 0.005(4) 0.019(4) -0.004(4) C54 0.042(4) 0.068(5) 0.057(5) 0.008(4) 0.009(4) 0.004(3) C55 0.060(6) 0.116(7) 0.055(5) 0.024(5) -0.019(4) -0.030(5) C56 0.081(7) 0.127(9) 0.075(7) 0.033(6) 0.011(5) -0.019(6) C57 0.134(11) 0.130(11) 0.102(9) 0.073(8) -0.013(8) -0.025(8) C58 0.150(13) 0.151(13) 0.110(10) 0.069(9) -0.024(10) 0.014(11) C59 0.098(10) 0.200(16) 0.149(13) 0.088(12) -0.011(9) 0.022(10) C60 0.052(6) 0.173(11) 0.108(9) 0.071(8) -0.009(5) -0.017(6) C61 0.054(4) 0.050(4) 0.052(5) 0.020(3) 0.020(3) 0.014(3) C62 0.057(5) 0.059(5) 0.062(5) 0.023(4) 0.011(4) 0.015(4) C63 0.060(5) 0.055(5) 0.080(6) 0.020(4) 0.014(4) 0.026(4) C64 0.052(4) 0.054(4) 0.069(6) 0.007(4) 0.019(4) 0.011(3) C65 0.036(4) 0.045(4) 0.057(5) 0.012(3) 0.016(3) 0.005(3) C66 0.076(5) 0.059(5) 0.050(5) 0.018(4) 0.015(4) 0.018(4) C67 0.108(7) 0.065(5) 0.035(5) 0.015(4) 0.013(4) 0.002(5) C68 0.106(7) 0.068(6) 0.051(5) 0.007(4) 0.027(5) 0.012(5) C69 0.061(5) 0.058(5) 0.054(5) 0.005(4) 0.018(4) 0.004(4) C70 0.044(4) 0.044(4) 0.054(5) 0.006(3) 0.019(3) 0.005(3) C71 0.081(6) 0.071(6) 0.081(7) 0.004(5) 0.032(5) 0.029(5) C72 0.089(6) 0.074(6) 0.058(6) -0.003(4) 0.032(5) 0.023(5) C73 0.047(4) 0.060(5) 0.056(5) 0.021(4) 0.012(3) 0.010(3) C74 0.039(4) 0.078(6) 0.085(6) 0.027(5) 0.011(4) 0.000(4) C75 0.046(5) 0.075(6) 0.066(5) 0.016(4) 0.015(4) -0.014(4) C76 0.055(4) 0.053(4) 0.039(4) 0.010(3) 0.014(3) -0.006(3) C77 0.044(4) 0.043(4) 0.029(4) 0.008(3) 0.009(3) 0.004(3) C78 0.043(4) 0.058(4) 0.060(5) 0.016(4) 0.012(3) 0.011(3) C79 0.053(5) 0.076(5) 0.053(5) 0.014(4) 0.012(4) 0.027(4) C80 0.078(5) 0.047(4) 0.046(4) 0.012(3) 0.026(4) 0.026(4) C81 0.063(5) 0.037(4) 0.037(4) 0.007(3) 0.020(3) 0.009(3) C82 0.044(4) 0.038(3) 0.031(4) 0.005(3) 0.012(3) 0.007(3) C83 0.082(6) 0.045(4) 0.056(5) 0.015(4) 0.014(4) -0.009(4) C84 0.079(6) 0.045(4) 0.064(5) 0.016(4) 0.017(4) 0.009(4) C85 0.043(4) 0.048(4) 0.051(5) 0.009(3) 0.005(3) 0.015(3) C86 0.061(5) 0.064(5) 0.050(5) 0.015(4) 0.003(4) 0.011(4) C87 0.075(5) 0.069(5) 0.051(5) 0.024(4) 0.029(4) 0.031(4) C88 0.060(5) 0.061(5) 0.047(5) 0.032(4) 0.023(4) 0.020(4) C89 0.034(3) 0.035(3) 0.053(4) 0.012(3) 0.009(3) 0.011(3) C90 0.059(5) 0.055(4) 0.054(5) 0.000(4) 0.006(4) -0.001(4) C91 0.051(5) 0.052(5) 0.089(7) 0.001(4) -0.009(5) -0.015(4) C92 0.042(4) 0.064(5) 0.099(7) 0.025(5) 0.015(5) -0.008(4) C93 0.038(4) 0.051(4) 0.082(6) 0.028(4) 0.014(4) 0.005(3) C94 0.045(4) 0.029(3) 0.057(5) 0.014(3) 0.016(3) 0.007(3) C95 0.062(5) 0.076(5) 0.070(6) 0.033(5) 0.036(5) 0.015(4) C96 0.052(5) 0.070(5) 0.094(7) 0.042(5) 0.031(5) 0.005(4) O1 0.103(13) 0.195(17) 0.23(3) -0.080(16) 0.111(16) -0.095(12) O1' 0.094(17) 0.090(14) 0.26(5) 0.018(17) 0.09(2) -0.023(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 S1 2.4683(19) . ? Cd1 S4 2.5448(18) . ? Cd1 S3 2.5669(18) . ? Cd1 S2 2.5815(17) . ? Cd2 S5 2.476(2) . ? Cd2 S2 2.5491(17) . ? Cd2 S7 2.5539(18) . ? Cd2 S6 2.5619(18) . ? Cd3 S8 2.4659(19) . ? Cd3 S6 2.5377(18) . ? Cd3 S9 2.5663(18) . ? Cd3 S3 2.5769(18) . ? Cd4 S10 2.452(2) . ? Cd4 S9 2.5351(19) . ? Cd4 S4 2.5677(19) . ? Cd4 S7 2.5878(19) . ? Ni1 N1 2.077(5) . ? Ni1 N2 2.078(5) . ? Ni1 N5 2.081(5) . ? Ni1 N4 2.085(5) . ? Ni1 N6 2.094(5) . ? Ni1 N3 2.101(5) . ? S1 C1 1.761(8) . ? S2 C7 1.778(7) . ? S3 C13 1.769(7) . ? S4 C19 1.777(7) . ? S5 C25 1.745(8) . ? S6 C31 1.770(7) . ? S7 C37 1.765(7) . ? S8 C43 1.722(8) . ? S9 C49 1.780(7) . ? S10 C55 1.774(10) . ? N1 C61 1.342(8) . ? N1 C65 1.349(8) . ? N2 C66 1.339(8) . ? N2 C70 1.372(8) . ? N3 C73 1.332(8) . ? N3 C77 1.362(7) . ? N4 C78 1.319(8) . ? N4 C82 1.363(7) . ? N5 C85 1.326(8) . ? N5 C89 1.371(7) . ? N6 C90 1.312(8) . ? N6 C94 1.363(8) . ? C1 C6 1.378(10) . ? C1 C2 1.387(10) . ? C2 C3 1.359(12) . ? C2 H2 0.9300 . ? C3 C4 1.345(14) . ? C3 H3 0.9300 . ? C4 C5 1.384(13) . ? C4 H4 0.9300 . ? C5 C6 1.406(11) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C8 1.382(9) . ? C7 C12 1.385(9) . ? C8 C9 1.382(10) . ? C8 H8 0.9300 . ? C9 C10 1.379(10) . ? C9 H9 0.9300 . ? C10 C11 1.362(11) . ? C10 H10 0.9300 . ? C11 C12 1.389(10) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.375(10) . ? C13 C18 1.387(9) . ? C14 C15 1.382(11) . ? C14 H14 0.9300 . ? C15 C16 1.367(13) . ? C15 H15 0.9300 . ? C16 C17 1.346(13) . ? C16 H16 0.9300 . ? C17 C18 1.392(11) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C24 1.374(9) . ? C19 C20 1.392(10) . ? C20 C21 1.387(12) . ? C20 H20 0.9300 . ? C21 C22 1.377(13) . ? C21 H21 0.9300 . ? C22 C23 1.329(12) . ? C22 H22 0.9300 . ? C23 C24 1.383(10) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.356(10) . ? C25 C26 1.397(10) . ? C26 C27 1.349(13) . ? C26 H26 0.9300 . ? C27 C28 1.356(15) . ? C27 H27 0.9300 . ? C28 C29 1.348(14) . ? C28 H28 0.9300 . ? C29 C30 1.407(11) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C36 1.384(9) . ? C31 C32 1.397(9) . ? C32 C33 1.373(10) . ? C32 H32 0.9300 . ? C33 C34 1.374(11) . ? C33 H33 0.9300 . ? C34 C35 1.357(11) . ? C34 H34 0.9300 . ? C35 C36 1.370(10) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C38 1.349(10) . ? C37 C42 1.372(10) . ? C38 C39 1.392(11) . ? C38 H38 0.9300 . ? C39 C40 1.356(13) . ? C39 H39 0.9300 . ? C40 C41 1.366(13) . ? C40 H40 0.9300 . ? C41 C42 1.379(11) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C48 1.373(10) . ? C43 C44 1.416(10) . ? C44 C45 1.350(12) . ? C44 H44 0.9300 . ? C45 C46 1.359(13) . ? C45 H45 0.9300 . ? C46 C47 1.369(13) . ? C46 H46 0.9300 . ? C47 C48 1.410(11) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C54 1.382(9) . ? C49 C50 1.383(10) . ? C50 C51 1.396(12) . ? C50 H50 0.9300 . ? C51 C52 1.360(13) . ? C51 H51 0.9300 . ? C52 C53 1.347(11) . ? C52 H52 0.9300 . ? C53 C54 1.388(10) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C60 1.387(13) . ? C55 C56 1.401(11) . ? C56 C57 1.356(14) . ? C56 H56 0.9300 . ? C57 C58 1.374(17) . ? C57 H57 0.9300 . ? C58 C59 1.386(16) . ? C58 H58 0.9300 . ? C59 C60 1.359(15) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.386(9) . ? C61 H61 0.9300 . ? C62 C63 1.358(10) . ? C62 H62 0.9300 . ? C63 C64 1.387(10) . ? C63 H63 0.9300 . ? C64 C65 1.394(9) . ? C64 C71 1.438(11) . ? C65 C70 1.438(9) . ? C66 C67 1.360(10) . ? C66 H66 0.9300 . ? C67 C68 1.352(11) . ? C67 H67 0.9300 . ? C68 C69 1.379(10) . ? C68 H68 0.9300 . ? C69 C70 1.397(9) . ? C69 C72 1.447(10) . ? C71 C72 1.348(11) . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 C74 1.394(9) . ? C73 H73 0.9300 . ? C74 C75 1.345(10) . ? C74 H74 0.9300 . ? C75 C76 1.397(10) . ? C75 H75 0.9300 . ? C76 C77 1.396(8) . ? C76 C83 1.433(9) . ? C77 C82 1.432(8) . ? C78 C79 1.397(9) . ? C78 H78 0.9300 . ? C79 C80 1.364(10) . ? C79 H79 0.9300 . ? C80 C81 1.373(9) . ? C80 H80 0.9300 . ? C81 C82 1.393(8) . ? C81 C84 1.438(9) . ? C83 C84 1.339(10) . ? C83 H83 0.9300 . ? C84 H84 0.9300 . ? C85 C86 1.383(9) . ? C85 H85 0.9300 . ? C86 C87 1.362(10) . ? C86 H86 0.9300 . ? C87 C88 1.411(10) . ? C87 H87 0.9300 . ? C88 C89 1.408(9) . ? C88 C95 1.428(10) . ? C89 C94 1.413(9) . ? C90 C91 1.397(10) . ? C90 H90 0.9300 . ? C91 C92 1.362(11) . ? C91 H91 0.9300 . ? C92 C93 1.393(11) . ? C92 H92 0.9300 . ? C93 C96 1.414(11) . ? C93 C94 1.416(9) . ? C95 C96 1.336(11) . ? C95 H95 0.9300 . ? C96 H96 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Cd1 S4 113.94(7) . . ? S1 Cd1 S3 107.68(6) . . ? S4 Cd1 S3 110.80(6) . . ? S1 Cd1 S2 111.52(6) . . ? S4 Cd1 S2 100.79(6) . . ? S3 Cd1 S2 112.12(6) . . ? S5 Cd2 S2 114.82(7) . . ? S5 Cd2 S7 122.49(7) . . ? S2 Cd2 S7 108.94(6) . . ? S5 Cd2 S6 100.61(7) . . ? S2 Cd2 S6 116.87(6) . . ? S7 Cd2 S6 90.69(6) . . ? S8 Cd3 S6 120.82(7) . . ? S8 Cd3 S9 100.70(7) . . ? S6 Cd3 S9 108.10(6) . . ? S8 Cd3 S3 111.02(6) . . ? S6 Cd3 S3 117.64(6) . . ? S9 Cd3 S3 92.90(6) . . ? S10 Cd4 S9 113.92(8) . . ? S10 Cd4 S4 115.08(9) . . ? S9 Cd4 S4 108.13(6) . . ? S10 Cd4 S7 112.15(7) . . ? S9 Cd4 S7 104.92(6) . . ? S4 Cd4 S7 101.47(6) . . ? N1 Ni1 N2 80.0(2) . . ? N1 Ni1 N5 93.5(2) . . ? N2 Ni1 N5 171.8(2) . . ? N1 Ni1 N4 169.7(2) . . ? N2 Ni1 N4 94.7(2) . . ? N5 Ni1 N4 92.4(2) . . ? N1 Ni1 N6 95.3(2) . . ? N2 Ni1 N6 95.1(2) . . ? N5 Ni1 N6 80.4(2) . . ? N4 Ni1 N6 94.05(19) . . ? N1 Ni1 N3 91.5(2) . . ? N2 Ni1 N3 89.3(2) . . ? N5 Ni1 N3 95.9(2) . . ? N4 Ni1 N3 79.5(2) . . ? N6 Ni1 N3 172.5(2) . . ? C1 S1 Cd1 105.5(2) . . ? C7 S2 Cd2 103.9(2) . . ? C7 S2 Cd1 105.6(2) . . ? Cd2 S2 Cd1 112.22(6) . . ? C13 S3 Cd1 108.8(2) . . ? C13 S3 Cd3 109.5(2) . . ? Cd1 S3 Cd3 113.52(6) . . ? C19 S4 Cd1 105.9(2) . . ? C19 S4 Cd4 98.9(2) . . ? Cd1 S4 Cd4 112.28(7) . . ? C25 S5 Cd2 111.0(3) . . ? C31 S6 Cd3 110.2(2) . . ? C31 S6 Cd2 105.4(2) . . ? Cd3 S6 Cd2 113.73(7) . . ? C37 S7 Cd2 114.5(3) . . ? C37 S7 Cd4 104.4(2) . . ? Cd2 S7 Cd4 119.41(7) . . ? C43 S8 Cd3 113.2(3) . . ? C49 S9 Cd4 98.5(2) . . ? C49 S9 Cd3 106.3(2) . . ? Cd4 S9 Cd3 114.97(7) . . ? C55 S10 Cd4 103.6(3) . . ? C61 N1 C65 117.5(6) . . ? C61 N1 Ni1 128.9(5) . . ? C65 N1 Ni1 113.2(4) . . ? C66 N2 C70 116.6(6) . . ? C66 N2 Ni1 130.7(5) . . ? C70 N2 Ni1 112.7(4) . . ? C73 N3 C77 117.6(5) . . ? C73 N3 Ni1 129.4(4) . . ? C77 N3 Ni1 112.9(4) . . ? C78 N4 C82 117.5(5) . . ? C78 N4 Ni1 129.3(4) . . ? C82 N4 Ni1 113.2(4) . . ? C85 N5 C89 117.7(6) . . ? C85 N5 Ni1 129.8(4) . . ? C89 N5 Ni1 112.3(4) . . ? C90 N6 C94 118.5(6) . . ? C90 N6 Ni1 130.1(5) . . ? C94 N6 Ni1 111.4(4) . . ? C6 C1 C2 117.2(8) . . ? C6 C1 S1 123.1(6) . . ? C2 C1 S1 119.6(6) . . ? C3 C2 C1 122.7(9) . . ? C3 C2 H2 118.7 . . ? C1 C2 H2 118.7 . . ? C4 C3 C2 119.3(9) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 121.8(10) . . ? C3 C4 H4 119.1 . . ? C5 C4 H4 119.1 . . ? C4 C5 C6 117.9(9) . . ? C4 C5 H5 121.1 . . ? C6 C5 H5 121.1 . . ? C1 C6 C5 121.1(8) . . ? C1 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? C8 C7 C12 117.1(6) . . ? C8 C7 S2 120.9(5) . . ? C12 C7 S2 121.9(5) . . ? C9 C8 C7 122.6(7) . . ? C9 C8 H8 118.7 . . ? C7 C8 H8 118.7 . . ? C10 C9 C8 119.0(7) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? C11 C10 C9 119.6(7) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C10 C11 C12 121.0(8) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C7 C12 C11 120.6(7) . . ? C7 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C14 C13 C18 117.7(7) . . ? C14 C13 S3 122.4(5) . . ? C18 C13 S3 119.8(6) . . ? C13 C14 C15 121.8(8) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C16 C15 C14 119.2(9) . . ? C16 C15 H15 120.4 . . ? C14 C15 H15 120.4 . . ? C17 C16 C15 120.4(9) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.8(8) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C13 C18 C17 120.1(8) . . ? C13 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C24 C19 C20 116.8(7) . . ? C24 C19 S4 123.3(5) . . ? C20 C19 S4 119.8(6) . . ? C21 C20 C19 121.6(9) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? C22 C21 C20 118.5(9) . . ? C22 C21 H21 120.7 . . ? C20 C21 H21 120.7 . . ? C23 C22 C21 121.1(9) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C22 C23 C24 120.3(9) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C19 C24 C23 121.6(8) . . ? C19 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C30 C25 C26 116.5(8) . . ? C30 C25 S5 124.3(6) . . ? C26 C25 S5 119.2(7) . . ? C27 C26 C25 123.5(10) . . ? C27 C26 H26 118.3 . . ? C25 C26 H26 118.3 . . ? C26 C27 C28 119.3(10) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C29 C28 C27 119.2(11) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C28 C29 C30 121.6(11) . . ? C28 C29 H29 119.2 . . ? C30 C29 H29 119.2 . . ? C25 C30 C29 119.7(8) . . ? C25 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C36 C31 C32 117.8(7) . . ? C36 C31 S6 123.6(5) . . ? C32 C31 S6 118.6(5) . . ? C33 C32 C31 120.9(7) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 119.4(8) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C35 C34 C33 120.8(8) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C34 C35 C36 120.1(8) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C35 C36 C31 121.0(7) . . ? C35 C36 H36 119.5 . . ? C31 C36 H36 119.5 . . ? C38 C37 C42 118.0(7) . . ? C38 C37 S7 122.5(6) . . ? C42 C37 S7 119.4(6) . . ? C37 C38 C39 121.9(9) . . ? C37 C38 H38 119.0 . . ? C39 C38 H38 119.0 . . ? C40 C39 C38 119.4(10) . . ? C40 C39 H39 120.3 . . ? C38 C39 H39 120.3 . . ? C39 C40 C41 119.4(9) . . ? C39 C40 H40 120.3 . . ? C41 C40 H40 120.3 . . ? C40 C41 C42 120.3(9) . . ? C40 C41 H41 119.8 . . ? C42 C41 H41 119.8 . . ? C37 C42 C41 120.8(9) . . ? C37 C42 H42 119.6 . . ? C41 C42 H42 119.6 . . ? C48 C43 C44 115.8(8) . . ? C48 C43 S8 125.3(6) . . ? C44 C43 S8 118.9(6) . . ? C45 C44 C43 121.3(9) . . ? C45 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? C44 C45 C46 121.4(9) . . ? C44 C45 H45 119.3 . . ? C46 C45 H45 119.3 . . ? C45 C46 C47 120.8(9) . . ? C45 C46 H46 119.6 . . ? C47 C46 H46 119.6 . . ? C46 C47 C48 117.4(10) . . ? C46 C47 H47 121.3 . . ? C48 C47 H47 121.3 . . ? C43 C48 C47 123.2(8) . . ? C43 C48 H48 118.4 . . ? C47 C48 H48 118.4 . . ? C54 C49 C50 118.6(7) . . ? C54 C49 S9 122.5(5) . . ? C50 C49 S9 118.9(6) . . ? C49 C50 C51 119.5(9) . . ? C49 C50 H50 120.2 . . ? C51 C50 H50 120.2 . . ? C52 C51 C50 121.1(9) . . ? C52 C51 H51 119.4 . . ? C50 C51 H51 119.4 . . ? C53 C52 C51 119.4(9) . . ? C53 C52 H52 120.3 . . ? C51 C52 H52 120.3 . . ? C52 C53 C54 121.1(8) . . ? C52 C53 H53 119.5 . . ? C54 C53 H53 119.5 . . ? C49 C54 C53 120.3(7) . . ? C49 C54 H54 119.9 . . ? C53 C54 H54 119.9 . . ? C60 C55 C56 116.6(10) . . ? C60 C55 S10 119.9(7) . . ? C56 C55 S10 123.5(8) . . ? C57 C56 C55 121.5(11) . . ? C57 C56 H56 119.3 . . ? C55 C56 H56 119.3 . . ? C56 C57 C58 120.7(11) . . ? C56 C57 H57 119.7 . . ? C58 C57 H57 119.7 . . ? C57 C58 C59 119.1(13) . . ? C57 C58 H58 120.4 . . ? C59 C58 H58 120.4 . . ? C60 C59 C58 119.9(13) . . ? C60 C59 H59 120.1 . . ? C58 C59 H59 120.1 . . ? C59 C60 C55 122.2(10) . . ? C59 C60 H60 118.9 . . ? C55 C60 H60 118.9 . . ? N1 C61 C62 122.3(7) . . ? N1 C61 H61 118.9 . . ? C62 C61 H61 118.9 . . ? C63 C62 C61 120.0(7) . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 119.2(7) . . ? C62 C63 H63 120.4 . . ? C64 C63 H63 120.4 . . ? C63 C64 C65 118.0(7) . . ? C63 C64 C71 123.5(7) . . ? C65 C64 C71 118.5(7) . . ? N1 C65 C64 123.0(6) . . ? N1 C65 C70 117.2(6) . . ? C64 C65 C70 119.7(6) . . ? N2 C66 C67 123.2(7) . . ? N2 C66 H66 118.4 . . ? C67 C66 H66 118.4 . . ? C68 C67 C66 120.7(7) . . ? C68 C67 H67 119.7 . . ? C66 C67 H67 119.7 . . ? C67 C68 C69 119.0(8) . . ? C67 C68 H68 120.5 . . ? C69 C68 H68 120.5 . . ? C68 C69 C70 118.4(7) . . ? C68 C69 C72 123.8(7) . . ? C70 C69 C72 117.7(7) . . ? N2 C70 C69 122.1(6) . . ? N2 C70 C65 116.7(6) . . ? C69 C70 C65 121.2(6) . . ? C72 C71 C64 121.7(8) . . ? C72 C71 H71 119.1 . . ? C64 C71 H71 119.1 . . ? C71 C72 C69 121.1(7) . . ? C71 C72 H72 119.5 . . ? C69 C72 H72 119.5 . . ? N3 C73 C74 122.8(7) . . ? N3 C73 H73 118.6 . . ? C74 C73 H73 118.6 . . ? C75 C74 C73 119.2(7) . . ? C75 C74 H74 120.4 . . ? C73 C74 H74 120.4 . . ? C74 C75 C76 120.3(6) . . ? C74 C75 H75 119.8 . . ? C76 C75 H75 119.8 . . ? C77 C76 C75 117.3(6) . . ? C77 C76 C83 117.6(6) . . ? C75 C76 C83 125.0(6) . . ? N3 C77 C76 122.6(6) . . ? N3 C77 C82 117.0(5) . . ? C76 C77 C82 120.3(6) . . ? N4 C78 C79 123.0(6) . . ? N4 C78 H78 118.5 . . ? C79 C78 H78 118.5 . . ? C80 C79 C78 119.3(7) . . ? C80 C79 H79 120.3 . . ? C78 C79 H79 120.3 . . ? C79 C80 C81 118.9(6) . . ? C79 C80 H80 120.5 . . ? C81 C80 H80 120.5 . . ? C80 C81 C82 119.1(6) . . ? C80 C81 C84 122.9(6) . . ? C82 C81 C84 118.1(6) . . ? N4 C82 C81 122.1(6) . . ? N4 C82 C77 117.3(5) . . ? C81 C82 C77 120.6(6) . . ? C84 C83 C76 122.3(7) . . ? C84 C83 H83 118.8 . . ? C76 C83 H83 118.8 . . ? C83 C84 C81 121.0(7) . . ? C83 C84 H84 119.5 . . ? C81 C84 H84 119.5 . . ? N5 C85 C86 123.5(7) . . ? N5 C85 H85 118.3 . . ? C86 C85 H85 118.3 . . ? C87 C86 C85 119.9(7) . . ? C87 C86 H86 120.1 . . ? C85 C86 H86 120.1 . . ? C86 C87 C88 119.1(7) . . ? C86 C87 H87 120.4 . . ? C88 C87 H87 120.4 . . ? C89 C88 C87 117.6(6) . . ? C89 C88 C95 117.9(7) . . ? C87 C88 C95 124.4(7) . . ? N5 C89 C88 122.2(6) . . ? N5 C89 C94 117.2(6) . . ? C88 C89 C94 120.7(6) . . ? N6 C90 C91 122.6(8) . . ? N6 C90 H90 118.7 . . ? C91 C90 H90 118.7 . . ? C92 C91 C90 120.2(8) . . ? C92 C91 H91 119.9 . . ? C90 C91 H91 119.9 . . ? C91 C92 C93 118.8(7) . . ? C91 C92 H92 120.6 . . ? C93 C92 H92 120.6 . . ? C92 C93 C96 123.4(7) . . ? C92 C93 C94 118.0(7) . . ? C96 C93 C94 118.5(7) . . ? N6 C94 C89 118.7(6) . . ? N6 C94 C93 121.8(6) . . ? C89 C94 C93 119.5(6) . . ? C96 C95 C88 121.5(7) . . ? C96 C95 H95 119.3 . . ? C88 C95 H95 119.3 . . ? C95 C96 C93 121.9(7) . . ? C95 C96 H96 119.0 . . ? C93 C96 H96 119.0 . . ? 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 S4 Cd1 S1 C1 73.8(3) . . . . ? S3 Cd1 S1 C1 -162.9(3) . . . . ? S2 Cd1 S1 C1 -39.5(3) . . . . ? S5 Cd2 S2 C7 52.2(2) . . . . ? S7 Cd2 S2 C7 -166.1(2) . . . . ? S6 Cd2 S2 C7 -65.3(2) . . . . ? S5 Cd2 S2 Cd1 165.83(7) . . . . ? S7 Cd2 S2 Cd1 -52.50(8) . . . . ? S6 Cd2 S2 Cd1 48.34(9) . . . . ? S1 Cd1 S2 C7 -60.9(2) . . . . ? S4 Cd1 S2 C7 177.9(2) . . . . ? S3 Cd1 S2 C7 60.0(2) . . . . ? S1 Cd1 S2 Cd2 -173.43(7) . . . . ? S4 Cd1 S2 Cd2 65.29(8) . . . . ? S3 Cd1 S2 Cd2 -52.59(8) . . . . ? S1 Cd1 S3 C13 50.4(2) . . . . ? S4 Cd1 S3 C13 175.6(2) . . . . ? S2 Cd1 S3 C13 -72.7(2) . . . . ? S1 Cd1 S3 Cd3 172.62(7) . . . . ? S4 Cd1 S3 Cd3 -62.17(8) . . . . ? S2 Cd1 S3 Cd3 49.58(8) . . . . ? S8 Cd3 S3 C13 -65.6(2) . . . . ? S6 Cd3 S3 C13 79.6(2) . . . . ? S9 Cd3 S3 C13 -168.2(2) . . . . ? S8 Cd3 S3 Cd1 172.52(7) . . . . ? S6 Cd3 S3 Cd1 -42.30(9) . . . . ? S9 Cd3 S3 Cd1 69.89(7) . . . . ? S1 Cd1 S4 C19 58.3(2) . . . . ? S3 Cd1 S4 C19 -63.3(2) . . . . ? S2 Cd1 S4 C19 177.9(2) . . . . ? S1 Cd1 S4 Cd4 165.26(7) . . . . ? S3 Cd1 S4 Cd4 43.65(8) . . . . ? S2 Cd1 S4 Cd4 -75.19(7) . . . . ? S10 Cd4 S4 C19 -61.4(2) . . . . ? S9 Cd4 S4 C19 67.2(2) . . . . ? S7 Cd4 S4 C19 177.3(2) . . . . ? S10 Cd4 S4 Cd1 -172.79(8) . . . . ? S9 Cd4 S4 Cd1 -44.15(8) . . . . ? S7 Cd4 S4 Cd1 65.90(8) . . . . ? S2 Cd2 S5 C25 65.8(3) . . . . ? S7 Cd2 S5 C25 -70.1(3) . . . . ? S6 Cd2 S5 C25 -167.8(3) . . . . ? S8 Cd3 S6 C31 59.6(2) . . . . ? S9 Cd3 S6 C31 174.6(2) . . . . ? S3 Cd3 S6 C31 -82.0(2) . . . . ? S8 Cd3 S6 Cd2 177.77(7) . . . . ? S9 Cd3 S6 Cd2 -67.23(8) . . . . ? S3 Cd3 S6 Cd2 36.14(9) . . . . ? S5 Cd2 S6 C31 -43.7(2) . . . . ? S2 Cd2 S6 C31 81.3(2) . . . . ? S7 Cd2 S6 C31 -166.9(2) . . . . ? S5 Cd2 S6 Cd3 -164.49(8) . . . . ? S2 Cd2 S6 Cd3 -39.49(9) . . . . ? S7 Cd2 S6 Cd3 72.23(7) . . . . ? S5 Cd2 S7 C37 59.5(3) . . . . ? S2 Cd2 S7 C37 -78.7(3) . . . . ? S6 Cd2 S7 C37 162.5(3) . . . . ? S5 Cd2 S7 Cd4 -175.72(8) . . . . ? S2 Cd2 S7 Cd4 46.15(9) . . . . ? S6 Cd2 S7 Cd4 -72.66(8) . . . . ? S10 Cd4 S7 C37 -44.0(3) . . . . ? S9 Cd4 S7 C37 -168.2(3) . . . . ? S4 Cd4 S7 C37 79.3(3) . . . . ? S10 Cd4 S7 Cd2 -173.55(9) . . . . ? S9 Cd4 S7 Cd2 62.29(9) . . . . ? S4 Cd4 S7 Cd2 -50.21(9) . . . . ? S6 Cd3 S8 C43 -33.7(3) . . . . ? S9 Cd3 S8 C43 -152.5(3) . . . . ? S3 Cd3 S8 C43 110.2(3) . . . . ? S10 Cd4 S9 C49 -52.4(2) . . . . ? S4 Cd4 S9 C49 178.3(2) . . . . ? S7 Cd4 S9 C49 70.6(2) . . . . ? S10 Cd4 S9 Cd3 -164.87(9) . . . . ? S4 Cd4 S9 Cd3 65.85(9) . . . . ? S7 Cd4 S9 Cd3 -41.83(8) . . . . ? S8 Cd3 S9 C49 66.4(2) . . . . ? S6 Cd3 S9 C49 -61.2(2) . . . . ? S3 Cd3 S9 C49 178.5(2) . . . . ? S8 Cd3 S9 Cd4 174.26(8) . . . . ? S6 Cd3 S9 Cd4 46.64(9) . . . . ? S3 Cd3 S9 Cd4 -73.71(8) . . . . ? S9 Cd4 S10 C55 -23.9(4) . . . . ? S4 Cd4 S10 C55 101.8(3) . . . . ? S7 Cd4 S10 C55 -142.9(3) . . . . ? N2 Ni1 N1 C61 176.7(6) . . . . ? N5 Ni1 N1 C61 -8.4(6) . . . . ? N4 Ni1 N1 C61 116.7(12) . . . . ? N6 Ni1 N1 C61 -89.0(5) . . . . ? N3 Ni1 N1 C61 87.7(5) . . . . ? N2 Ni1 N1 C65 4.0(4) . . . . ? N5 Ni1 N1 C65 178.9(4) . . . . ? N4 Ni1 N1 C65 -56.1(14) . . . . ? N6 Ni1 N1 C65 98.2(4) . . . . ? N3 Ni1 N1 C65 -85.1(4) . . . . ? N1 Ni1 N2 C66 -179.6(6) . . . . ? N5 Ni1 N2 C66 141.8(13) . . . . ? N4 Ni1 N2 C66 -8.6(6) . . . . ? N6 Ni1 N2 C66 85.9(6) . . . . ? N3 Ni1 N2 C66 -88.0(6) . . . . ? N1 Ni1 N2 C70 -3.2(4) . . . . ? N5 Ni1 N2 C70 -41.8(16) . . . . ? N4 Ni1 N2 C70 167.8(4) . . . . ? N6 Ni1 N2 C70 -97.7(4) . . . . ? N3 Ni1 N2 C70 88.4(4) . . . . ? N1 Ni1 N3 C73 -3.4(6) . . . . ? N2 Ni1 N3 C73 -83.4(6) . . . . ? N5 Ni1 N3 C73 90.3(6) . . . . ? N4 Ni1 N3 C73 -178.3(6) . . . . ? N6 Ni1 N3 C73 150.6(14) . . . . ? N1 Ni1 N3 C77 171.9(4) . . . . ? N2 Ni1 N3 C77 91.9(4) . . . . ? N5 Ni1 N3 C77 -94.4(4) . . . . ? N4 Ni1 N3 C77 -3.1(4) . . . . ? N6 Ni1 N3 C77 -34.2(18) . . . . ? N1 Ni1 N4 C78 150.6(11) . . . . ? N2 Ni1 N4 C78 91.6(6) . . . . ? N5 Ni1 N4 C78 -84.3(6) . . . . ? N6 Ni1 N4 C78 -3.8(6) . . . . ? N3 Ni1 N4 C78 -179.9(6) . . . . ? N1 Ni1 N4 C82 -26.5(14) . . . . ? N2 Ni1 N4 C82 -85.4(4) . . . . ? N5 Ni1 N4 C82 98.6(4) . . . . ? N6 Ni1 N4 C82 179.1(4) . . . . ? N3 Ni1 N4 C82 3.0(4) . . . . ? N1 Ni1 N5 C85 81.5(5) . . . . ? N2 Ni1 N5 C85 119.5(14) . . . . ? N4 Ni1 N5 C85 -90.1(5) . . . . ? N6 Ni1 N5 C85 176.2(5) . . . . ? N3 Ni1 N5 C85 -10.4(5) . . . . ? N1 Ni1 N5 C89 -93.5(4) . . . . ? N2 Ni1 N5 C89 -55.6(16) . . . . ? N4 Ni1 N5 C89 94.9(4) . . . . ? N6 Ni1 N5 C89 1.2(4) . . . . ? N3 Ni1 N5 C89 174.6(4) . . . . ? N1 Ni1 N6 C90 -87.8(6) . . . . ? N2 Ni1 N6 C90 -7.4(6) . . . . ? N5 Ni1 N6 C90 179.5(6) . . . . ? N4 Ni1 N6 C90 87.7(6) . . . . ? N3 Ni1 N6 C90 118.3(15) . . . . ? N1 Ni1 N6 C94 92.5(4) . . . . ? N2 Ni1 N6 C94 172.9(4) . . . . ? N5 Ni1 N6 C94 -0.2(4) . . . . ? N4 Ni1 N6 C94 -92.0(4) . . . . ? N3 Ni1 N6 C94 -61.4(17) . . . . ? Cd1 S1 C1 C6 -36.4(7) . . . . ? Cd1 S1 C1 C2 147.1(6) . . . . ? C6 C1 C2 C3 -1.8(12) . . . . ? S1 C1 C2 C3 174.9(7) . . . . ? C1 C2 C3 C4 0.6(14) . . . . ? C2 C3 C4 C5 1.2(15) . . . . ? C3 C4 C5 C6 -1.6(14) . . . . ? C2 C1 C6 C5 1.4(12) . . . . ? S1 C1 C6 C5 -175.3(6) . . . . ? C4 C5 C6 C1 0.2(13) . . . . ? Cd2 S2 C7 C8 -51.1(6) . . . . ? Cd1 S2 C7 C8 -169.4(5) . . . . ? Cd2 S2 C7 C12 131.6(5) . . . . ? Cd1 S2 C7 C12 13.3(6) . . . . ? C12 C7 C8 C9 -0.8(10) . . . . ? S2 C7 C8 C9 -178.2(6) . . . . ? C7 C8 C9 C10 1.4(12) . . . . ? C8 C9 C10 C11 -1.6(13) . . . . ? C9 C10 C11 C12 1.3(14) . . . . ? C8 C7 C12 C11 0.4(10) . . . . ? S2 C7 C12 C11 177.8(6) . . . . ? C10 C11 C12 C7 -0.7(13) . . . . ? Cd1 S3 C13 C14 117.1(6) . . . . ? Cd3 S3 C13 C14 -7.6(6) . . . . ? Cd1 S3 C13 C18 -65.0(6) . . . . ? Cd3 S3 C13 C18 170.4(5) . . . . ? C18 C13 C14 C15 -2.4(12) . . . . ? S3 C13 C14 C15 175.6(7) . . . . ? C13 C14 C15 C16 2.0(14) . . . . ? C14 C15 C16 C17 -1.2(14) . . . . ? C15 C16 C17 C18 0.9(15) . . . . ? C14 C13 C18 C17 2.1(11) . . . . ? S3 C13 C18 C17 -176.0(6) . . . . ? C16 C17 C18 C13 -1.4(14) . . . . ? Cd1 S4 C19 C24 35.2(7) . . . . ? Cd4 S4 C19 C24 -81.1(6) . . . . ? Cd1 S4 C19 C20 -145.8(6) . . . . ? Cd4 S4 C19 C20 97.8(6) . . . . ? C24 C19 C20 C21 2.5(12) . . . . ? S4 C19 C20 C21 -176.5(7) . . . . ? C19 C20 C21 C22 -2.3(15) . . . . ? C20 C21 C22 C23 1.2(16) . . . . ? C21 C22 C23 C24 -0.4(15) . . . . ? C20 C19 C24 C23 -1.7(12) . . . . ? S4 C19 C24 C23 177.3(7) . . . . ? C22 C23 C24 C19 0.7(14) . . . . ? Cd2 S5 C25 C30 -20.4(7) . . . . ? Cd2 S5 C25 C26 159.8(5) . . . . ? C30 C25 C26 C27 0.7(12) . . . . ? S5 C25 C26 C27 -179.6(7) . . . . ? C25 C26 C27 C28 3.3(16) . . . . ? C26 C27 C28 C29 -4.9(18) . . . . ? C27 C28 C29 C30 2.8(17) . . . . ? C26 C25 C30 C29 -2.9(11) . . . . ? S5 C25 C30 C29 177.4(6) . . . . ? C28 C29 C30 C25 1.2(14) . . . . ? Cd3 S6 C31 C36 67.4(6) . . . . ? Cd2 S6 C31 C36 -55.7(6) . . . . ? Cd3 S6 C31 C32 -112.9(5) . . . . ? Cd2 S6 C31 C32 124.0(5) . . . . ? C36 C31 C32 C33 -2.0(9) . . . . ? S6 C31 C32 C33 178.2(5) . . . . ? C31 C32 C33 C34 0.8(11) . . . . ? C32 C33 C34 C35 0.8(12) . . . . ? C33 C34 C35 C36 -1.2(12) . . . . ? C34 C35 C36 C31 -0.1(11) . . . . ? C32 C31 C36 C35 1.7(10) . . . . ? S6 C31 C36 C35 -178.6(5) . . . . ? Cd2 S7 C37 C38 13.4(9) . . . . ? Cd4 S7 C37 C38 -119.0(8) . . . . ? Cd2 S7 C37 C42 -162.3(6) . . . . ? Cd4 S7 C37 C42 65.3(7) . . . . ? C42 C37 C38 C39 2.5(15) . . . . ? S7 C37 C38 C39 -173.2(9) . . . . ? C37 C38 C39 C40 -4.6(19) . . . . ? C38 C39 C40 C41 4(2) . . . . ? C39 C40 C41 C42 -2.3(19) . . . . ? C38 C37 C42 C41 -0.3(14) . . . . ? S7 C37 C42 C41 175.6(8) . . . . ? C40 C41 C42 C37 0.2(17) . . . . ? Cd3 S8 C43 C48 -14.7(7) . . . . ? Cd3 S8 C43 C44 166.6(5) . . . . ? C48 C43 C44 C45 1.3(11) . . . . ? S8 C43 C44 C45 -179.8(7) . . . . ? C43 C44 C45 C46 -1.0(14) . . . . ? C44 C45 C46 C47 -1.2(16) . . . . ? C45 C46 C47 C48 2.8(15) . . . . ? C44 C43 C48 C47 0.4(11) . . . . ? S8 C43 C48 C47 -178.4(6) . . . . ? C46 C47 C48 C43 -2.4(13) . . . . ? Cd4 S9 C49 C54 -75.7(6) . . . . ? Cd3 S9 C49 C54 43.5(6) . . . . ? Cd4 S9 C49 C50 103.2(6) . . . . ? Cd3 S9 C49 C50 -137.6(6) . . . . ? C54 C49 C50 C51 2.5(12) . . . . ? S9 C49 C50 C51 -176.5(7) . . . . ? C49 C50 C51 C52 -2.8(15) . . . . ? C50 C51 C52 C53 2.4(16) . . . . ? C51 C52 C53 C54 -1.8(14) . . . . ? C50 C49 C54 C53 -1.9(11) . . . . ? S9 C49 C54 C53 177.1(5) . . . . ? C52 C53 C54 C49 1.5(12) . . . . ? Cd4 S10 C55 C60 129.7(8) . . . . ? Cd4 S10 C55 C56 -49.0(8) . . . . ? C60 C55 C56 C57 -0.6(15) . . . . ? S10 C55 C56 C57 178.1(9) . . . . ? C55 C56 C57 C58 0.3(19) . . . . ? C56 C57 C58 C59 1(2) . . . . ? C57 C58 C59 C60 -2(2) . . . . ? C58 C59 C60 C55 2(2) . . . . ? C56 C55 C60 C59 -0.7(17) . . . . ? S10 C55 C60 C59 -179.5(10) . . . . ? C65 N1 C61 C62 -0.7(10) . . . . ? Ni1 N1 C61 C62 -173.2(5) . . . . ? N1 C61 C62 C63 -0.3(11) . . . . ? C61 C62 C63 C64 1.4(11) . . . . ? C62 C63 C64 C65 -1.4(11) . . . . ? C62 C63 C64 C71 178.1(8) . . . . ? C61 N1 C65 C64 0.6(9) . . . . ? Ni1 N1 C65 C64 174.3(5) . . . . ? C61 N1 C65 C70 -177.8(6) . . . . ? Ni1 N1 C65 C70 -4.2(7) . . . . ? C63 C64 C65 N1 0.4(10) . . . . ? C71 C64 C65 N1 -179.2(7) . . . . ? C63 C64 C65 C70 178.9(6) . . . . ? C71 C64 C65 C70 -0.7(10) . . . . ? C70 N2 C66 C67 -2.1(11) . . . . ? Ni1 N2 C66 C67 174.2(6) . . . . ? N2 C66 C67 C68 1.8(13) . . . . ? C66 C67 C68 C69 -1.3(13) . . . . ? C67 C68 C69 C70 1.2(12) . . . . ? C67 C68 C69 C72 -177.4(8) . . . . ? C66 N2 C70 C69 2.1(10) . . . . ? Ni1 N2 C70 C69 -174.9(5) . . . . ? C66 N2 C70 C65 179.0(6) . . . . ? Ni1 N2 C70 C65 2.0(7) . . . . ? C68 C69 C70 N2 -1.7(11) . . . . ? C72 C69 C70 N2 177.1(7) . . . . ? C68 C69 C70 C65 -178.5(7) . . . . ? C72 C69 C70 C65 0.3(10) . . . . ? N1 C65 C70 N2 1.4(9) . . . . ? C64 C65 C70 N2 -177.1(6) . . . . ? N1 C65 C70 C69 178.4(6) . . . . ? C64 C65 C70 C69 -0.1(10) . . . . ? C63 C64 C71 C72 -178.1(8) . . . . ? C65 C64 C71 C72 1.5(12) . . . . ? C64 C71 C72 C69 -1.3(13) . . . . ? C68 C69 C72 C71 179.1(8) . . . . ? C70 C69 C72 C71 0.5(12) . . . . ? C77 N3 C73 C74 1.4(10) . . . . ? Ni1 N3 C73 C74 176.4(6) . . . . ? N3 C73 C74 C75 -2.7(12) . . . . ? C73 C74 C75 C76 2.5(12) . . . . ? C74 C75 C76 C77 -1.2(11) . . . . ? C74 C75 C76 C83 179.8(7) . . . . ? C73 N3 C77 C76 0.1(9) . . . . ? Ni1 N3 C77 C76 -175.8(5) . . . . ? C73 N3 C77 C82 178.5(6) . . . . ? Ni1 N3 C77 C82 2.7(7) . . . . ? C75 C76 C77 N3 -0.2(10) . . . . ? C83 C76 C77 N3 179.0(6) . . . . ? C75 C76 C77 C82 -178.6(6) . . . . ? C83 C76 C77 C82 0.6(9) . . . . ? C82 N4 C78 C79 1.0(10) . . . . ? Ni1 N4 C78 C79 -176.0(5) . . . . ? N4 C78 C79 C80 -1.3(11) . . . . ? C78 C79 C80 C81 0.6(10) . . . . ? C79 C80 C81 C82 0.3(10) . . . . ? C79 C80 C81 C84 178.5(7) . . . . ? C78 N4 C82 C81 0.0(9) . . . . ? Ni1 N4 C82 C81 177.4(5) . . . . ? C78 N4 C82 C77 -180.0(6) . . . . ? Ni1 N4 C82 C77 -2.6(7) . . . . ? C80 C81 C82 N4 -0.6(9) . . . . ? C84 C81 C82 N4 -178.9(6) . . . . ? C80 C81 C82 C77 179.4(6) . . . . ? C84 C81 C82 C77 1.0(9) . . . . ? N3 C77 C82 N4 -0.1(8) . . . . ? C76 C77 C82 N4 178.4(6) . . . . ? N3 C77 C82 C81 179.9(5) . . . . ? C76 C77 C82 C81 -1.6(9) . . . . ? C77 C76 C83 C84 1.0(11) . . . . ? C75 C76 C83 C84 -179.9(7) . . . . ? C76 C83 C84 C81 -1.6(12) . . . . ? C80 C81 C84 C83 -177.8(7) . . . . ? C82 C81 C84 C83 0.5(11) . . . . ? C89 N5 C85 C86 -0.8(9) . . . . ? Ni1 N5 C85 C86 -175.7(5) . . . . ? N5 C85 C86 C87 0.2(11) . . . . ? C85 C86 C87 C88 -0.7(11) . . . . ? C86 C87 C88 C89 1.7(10) . . . . ? C86 C87 C88 C95 179.7(7) . . . . ? C85 N5 C89 C88 2.0(8) . . . . ? Ni1 N5 C89 C88 177.7(5) . . . . ? C85 N5 C89 C94 -177.7(5) . . . . ? Ni1 N5 C89 C94 -2.0(6) . . . . ? C87 C88 C89 N5 -2.4(9) . . . . ? C95 C88 C89 N5 179.5(6) . . . . ? C87 C88 C89 C94 177.2(6) . . . . ? C95 C88 C89 C94 -0.9(9) . . . . ? C94 N6 C90 C91 1.1(10) . . . . ? Ni1 N6 C90 C91 -178.5(5) . . . . ? N6 C90 C91 C92 -0.8(12) . . . . ? C90 C91 C92 C93 -0.6(12) . . . . ? C91 C92 C93 C96 -178.0(7) . . . . ? C91 C92 C93 C94 1.5(11) . . . . ? C90 N6 C94 C89 179.5(6) . . . . ? Ni1 N6 C94 C89 -0.8(7) . . . . ? C90 N6 C94 C93 -0.1(9) . . . . ? Ni1 N6 C94 C93 179.6(5) . . . . ? N5 C89 C94 N6 1.9(8) . . . . ? C88 C89 C94 N6 -177.7(5) . . . . ? N5 C89 C94 C93 -178.4(5) . . . . ? C88 C89 C94 C93 1.9(9) . . . . ? C92 C93 C94 N6 -1.2(10) . . . . ? C96 C93 C94 N6 178.4(6) . . . . ? C92 C93 C94 C89 179.2(6) . . . . ? C96 C93 C94 C89 -1.3(9) . . . . ? C89 C88 C95 C96 -0.8(11) . . . . ? C87 C88 C95 C96 -178.8(7) . . . . ? C88 C95 C96 C93 1.4(12) . . . . ? C92 C93 C96 C95 179.1(7) . . . . ? C94 C93 C96 C95 -0.4(11) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 0.819 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.103 ###########################################################END # Attachment '- RuFeNi.CIF' data_l_Ru _database_code_depnum_ccdc_archive 'CCDC 805779' #TrackingRef '- RuFeNi.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C98 H77 Cd4 N7 O0 Ru S10' _chemical_formula_weight 2223.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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 14.113(3) _cell_length_b 17.255(3) _cell_length_c 19.907(4) _cell_angle_alpha 100.389(5) _cell_angle_beta 102.841(6) _cell_angle_gamma 94.350(4) _cell_volume 4615.0(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 12654 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.3 _exptl_crystal_description Block _exptl_crystal_colour Orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.600 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2220 _exptl_absorpt_coefficient_mu 1.343 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6887 _exptl_absorpt_correction_T_max 0.7844 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45417 _diffrn_reflns_av_R_equivalents 0.0773 _diffrn_reflns_av_sigmaI/netI 0.1041 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 25.35 _reflns_number_total 16725 _reflns_number_gt 10621 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+10.6986P] 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 16725 _refine_ls_number_parameters 1083 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1377 _refine_ls_R_factor_gt 0.0812 _refine_ls_wR_factor_ref 0.1508 _refine_ls_wR_factor_gt 0.1282 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.147 _refine_ls_shift/su_max 0.023 _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 Ru1 Ru 0.92091(5) 0.62499(4) 0.69198(4) 0.04132(19) Uani 1 1 d . . . Cd1 Cd 0.27644(5) 0.18588(4) 0.84443(3) 0.0520(2) Uani 1 1 d . . . Cd2 Cd 0.40051(5) 0.26484(4) 0.68819(4) 0.05094(19) Uani 1 1 d . . . Cd3 Cd 0.43739(5) 0.03250(4) 0.72814(4) 0.0518(2) Uani 1 1 d . . . Cd4 Cd 0.58592(5) 0.23160(4) 0.88992(4) 0.0579(2) Uani 1 1 d . . . S1 S 0.13000(19) 0.18077(17) 0.89340(14) 0.0657(8) Uani 1 1 d . . . S2 S 0.25932(16) 0.27121(14) 0.74915(12) 0.0517(6) Uani 1 1 d . . . S3 S 0.30177(17) 0.04251(15) 0.79636(12) 0.0539(6) Uani 1 1 d . . . S4 S 0.43072(17) 0.25826(15) 0.93281(12) 0.0559(6) Uani 1 1 d . . . S5 S 0.3727(2) 0.31841(19) 0.57904(14) 0.0710(8) Uani 1 1 d . . . S6 S 0.44512(18) 0.12633(15) 0.64451(13) 0.0557(6) Uani 1 1 d . . . S7 S 0.56245(17) 0.29810(15) 0.78191(13) 0.0562(6) Uani 1 1 d . . . S8 S 0.4687(2) -0.10642(15) 0.69519(16) 0.0657(7) Uani 1 1 d . . . S9 S 0.57401(17) 0.08435(15) 0.84022(13) 0.0549(6) Uani 1 1 d . . . S10 S 0.7401(2) 0.2857(2) 0.97661(18) 0.0965(11) Uani 1 1 d . . . N1 N 0.9367(5) 0.6017(4) 0.5903(3) 0.0423(17) Uani 1 1 d . . . N2 N 1.0520(5) 0.6927(4) 0.7035(4) 0.0506(19) Uani 1 1 d . . . N3 N 0.8397(5) 0.7173(4) 0.6773(4) 0.0419(17) Uani 1 1 d . . . N4 N 0.9077(5) 0.6642(4) 0.7931(4) 0.0475(18) Uani 1 1 d . . . N5 N 0.7982(5) 0.5449(4) 0.6759(3) 0.0446(18) Uani 1 1 d . . . N6 N 0.9851(5) 0.5259(4) 0.7122(3) 0.0434(17) Uani 1 1 d . . . C1 C 0.0956(8) 0.2767(7) 0.9002(5) 0.068(3) Uani 1 1 d . . . C2 C 0.1625(9) 0.3467(7) 0.9196(6) 0.077(3) Uani 1 1 d . . . H2 H 0.2291 0.3425 0.9256 0.093 Uiso 1 1 calc R . . C3 C 0.1316(11) 0.4222(8) 0.9301(6) 0.092(4) Uani 1 1 d . . . H3 H 0.1767 0.4676 0.9429 0.110 Uiso 1 1 calc R . . C4 C 0.0299(14) 0.4281(12) 0.9207(7) 0.117(6) Uani 1 1 d . . . H4 H 0.0075 0.4775 0.9274 0.141 Uiso 1 1 calc R . . C5 C -0.0349(12) 0.3600(13) 0.9018(8) 0.114(6) Uani 1 1 d . . . H5 H -0.1015 0.3636 0.8963 0.137 Uiso 1 1 calc R . . C6 C -0.0033(9) 0.2874(9) 0.8912(6) 0.087(4) Uani 1 1 d . . . H6 H -0.0496 0.2427 0.8772 0.104 Uiso 1 1 calc R . . C7 C 0.1564(6) 0.2232(6) 0.6823(4) 0.048(2) Uani 1 1 d . . . C8 C 0.1338(7) 0.2458(6) 0.6181(5) 0.064(3) Uani 1 1 d . . . H8 H 0.1750 0.2861 0.6102 0.077 Uiso 1 1 calc R . . C9 C 0.0535(8) 0.2118(7) 0.5654(5) 0.073(3) Uani 1 1 d . . . H9 H 0.0424 0.2270 0.5221 0.088 Uiso 1 1 calc R . . C10 C -0.0106(8) 0.1546(7) 0.5779(6) 0.078(3) Uani 1 1 d . . . H10 H -0.0676 0.1332 0.5438 0.094 Uiso 1 1 calc R . . C11 C 0.0098(8) 0.1295(7) 0.6404(6) 0.085(4) Uani 1 1 d . . . H11 H -0.0304 0.0881 0.6477 0.102 Uiso 1 1 calc R . . C12 C 0.0912(7) 0.1665(6) 0.6928(5) 0.063(3) Uani 1 1 d . . . H12 H 0.1016 0.1523 0.7365 0.075 Uiso 1 1 calc R . . C13 C 0.1897(6) -0.0074(5) 0.7409(5) 0.052(2) Uani 1 1 d . . . C14 C 0.1791(8) -0.0387(7) 0.6705(5) 0.075(3) Uani 1 1 d . . . H14 H 0.2316 -0.0312 0.6502 0.089 Uiso 1 1 calc R . . C15 C 0.0928(9) -0.0806(7) 0.6297(7) 0.095(4) Uani 1 1 d . . . H15 H 0.0871 -0.1014 0.5823 0.113 Uiso 1 1 calc R . . C16 C 0.0154(9) -0.0917(8) 0.6587(9) 0.100(5) Uani 1 1 d . . . H16 H -0.0436 -0.1187 0.6305 0.120 Uiso 1 1 calc R . . C17 C 0.0229(8) -0.0638(7) 0.7291(8) 0.094(4) Uani 1 1 d . . . H17 H -0.0292 -0.0740 0.7490 0.113 Uiso 1 1 calc R . . C18 C 0.1091(7) -0.0204(6) 0.7694(6) 0.076(3) Uani 1 1 d . . . H18 H 0.1139 0.0008 0.8166 0.092 Uiso 1 1 calc R . . C19 C 0.4489(7) 0.2067(6) 1.0049(5) 0.056(3) Uani 1 1 d . . . C20 C 0.4883(9) 0.2501(8) 1.0721(6) 0.092(4) Uani 1 1 d . . . H20 H 0.5010 0.3051 1.0801 0.111 Uiso 1 1 calc R . . C21 C 0.5088(10) 0.2103(11) 1.1275(6) 0.107(5) Uani 1 1 d . . . H21 H 0.5380 0.2383 1.1729 0.128 Uiso 1 1 calc R . . C22 C 0.4857(9) 0.1292(10) 1.1149(8) 0.098(4) Uani 1 1 d . . . H22 H 0.4981 0.1030 1.1524 0.117 Uiso 1 1 calc R . . C23 C 0.4454(10) 0.0867(8) 1.0493(7) 0.099(4) Uani 1 1 d . . . H23 H 0.4308 0.0318 1.0413 0.118 Uiso 1 1 calc R . . C24 C 0.4264(9) 0.1260(7) 0.9949(6) 0.077(3) Uani 1 1 d . . . H24 H 0.3975 0.0973 0.9498 0.092 Uiso 1 1 calc R . . C25 C 0.3654(7) 0.4182(7) 0.5959(6) 0.069(3) Uani 1 1 d . . . C26 C 0.3815(8) 0.4633(9) 0.5464(7) 0.091(4) Uani 1 1 d . . . H26 H 0.3940 0.4376 0.5046 0.109 Uiso 1 1 calc R . . C27 C 0.3794(12) 0.5457(12) 0.5579(12) 0.134(7) Uani 1 1 d . . . H27 H 0.3903 0.5739 0.5242 0.161 Uiso 1 1 calc R . . C28 C 0.3616(12) 0.5838(11) 0.6186(12) 0.131(7) Uani 1 1 d . . . H28 H 0.3620 0.6386 0.6271 0.157 Uiso 1 1 calc R . . C29 C 0.3430(9) 0.5422(9) 0.6677(8) 0.104(4) Uani 1 1 d . . . H29 H 0.3294 0.5689 0.7088 0.125 Uiso 1 1 calc R . . C30 C 0.3445(8) 0.4601(8) 0.6564(7) 0.082(3) Uani 1 1 d . . . H30 H 0.3312 0.4327 0.6901 0.098 Uiso 1 1 calc R . . C31 C 0.3599(6) 0.0881(5) 0.5624(4) 0.043(2) Uani 1 1 d . . . C32 C 0.3960(7) 0.0623(6) 0.5039(5) 0.058(3) Uani 1 1 d . . . H32 H 0.4632 0.0665 0.5078 0.069 Uiso 1 1 calc R . . C33 C 0.3315(9) 0.0303(6) 0.4394(6) 0.074(3) Uani 1 1 d . . . H33 H 0.3556 0.0137 0.4000 0.089 Uiso 1 1 calc R . . C34 C 0.2331(9) 0.0232(6) 0.4337(6) 0.074(3) Uani 1 1 d . . . H34 H 0.1907 0.0003 0.3905 0.088 Uiso 1 1 calc R . . C35 C 0.1958(9) 0.0492(7) 0.4905(7) 0.081(3) Uani 1 1 d . . . H35 H 0.1285 0.0455 0.4859 0.097 Uiso 1 1 calc R . . C36 C 0.2596(7) 0.0811(5) 0.5544(6) 0.059(3) Uani 1 1 d . . . H36 H 0.2346 0.0983 0.5932 0.071 Uiso 1 1 calc R . . C37 C 0.5944(7) 0.3998(6) 0.8182(5) 0.057(3) Uani 1 1 d . . . C38 C 0.6901(8) 0.4285(7) 0.8525(6) 0.086(4) Uani 1 1 d . . . H38 H 0.7367 0.3934 0.8583 0.103 Uiso 1 1 calc R . . C39 C 0.7174(11) 0.5092(10) 0.8784(8) 0.116(5) Uani 1 1 d . . . H39 H 0.7815 0.5271 0.9035 0.140 Uiso 1 1 calc R . . C40 C 0.6530(14) 0.5623(9) 0.8679(9) 0.128(6) Uani 1 1 d . . . H40 H 0.6728 0.6164 0.8842 0.154 Uiso 1 1 calc R . . C41 C 0.5591(11) 0.5354(8) 0.8333(9) 0.129(6) Uani 1 1 d . . . H41 H 0.5137 0.5708 0.8242 0.155 Uiso 1 1 calc R . . C42 C 0.5311(9) 0.4536(7) 0.8115(7) 0.088(4) Uani 1 1 d . . . H42 H 0.4654 0.4357 0.7914 0.106 Uiso 1 1 calc R . . C43 C 0.4351(6) -0.1414(8) 0.6156(8) 0.090(5) Uani 1 1 d . . . C44 C 0.4667(8) -0.2193(7) 0.5838(7) 0.089(4) Uani 1 1 d . . . H44 H 0.5076 -0.2453 0.6134 0.106 Uiso 1 1 calc R . . C45 C 0.4371(11) -0.2535(8) 0.5120(8) 0.101(5) Uani 1 1 d . . . H45 H 0.4614 -0.3000 0.4956 0.121 Uiso 1 1 calc R . . C46 C 0.3746(13) -0.2217(9) 0.4656(7) 0.114(6) Uani 1 1 d . . . H46 H 0.3552 -0.2464 0.4183 0.136 Uiso 1 1 calc R . . C47 C 0.3409(12) -0.1531(9) 0.4894(7) 0.113(5) Uani 1 1 d . . . H47 H 0.2982 -0.1301 0.4582 0.135 Uiso 1 1 calc R . . C48 C 0.3704(9) -0.1158(7) 0.5619(6) 0.080(3) Uani 1 1 d . . . H48 H 0.3438 -0.0694 0.5751 0.096 Uiso 1 1 calc R . . C49 C 0.6860(6) 0.0835(6) 0.8130(5) 0.053(2) Uani 1 1 d . . . C50 C 0.7662(8) 0.0580(7) 0.8529(6) 0.082(4) Uani 1 1 d . . . H50 H 0.7604 0.0385 0.8926 0.098 Uiso 1 1 calc R . . C51 C 0.8551(9) 0.0611(8) 0.8343(8) 0.099(4) Uani 1 1 d . . . H51 H 0.9087 0.0439 0.8615 0.119 Uiso 1 1 calc R . . C52 C 0.8641(9) 0.0897(8) 0.7756(7) 0.089(4) Uani 1 1 d . . . H52 H 0.9244 0.0931 0.7641 0.107 Uiso 1 1 calc R . . C53 C 0.7875(8) 0.1126(7) 0.7351(6) 0.077(3) Uani 1 1 d . . . H53 H 0.7937 0.1294 0.6943 0.092 Uiso 1 1 calc R . . C54 C 0.6976(7) 0.1117(5) 0.7537(6) 0.061(3) Uani 1 1 d . . . H54 H 0.6452 0.1300 0.7262 0.073 Uiso 1 1 calc R . . C55 C 0.7799(10) 0.2004(9) 1.0098(6) 0.096(4) Uani 1 1 d . . . C56 C 0.7219(9) 0.1461(10) 1.0317(6) 0.100(5) Uani 1 1 d . . . H56 H 0.6576 0.1547 1.0315 0.120 Uiso 1 1 calc R . . C57 C 0.7564(15) 0.0797(11) 1.0538(8) 0.139(7) Uani 1 1 d . . . H57 H 0.7152 0.0436 1.0669 0.166 Uiso 1 1 calc R . . C58 C 0.8532(17) 0.0673(14) 1.0563(9) 0.163(9) Uani 1 1 d . . . H58 H 0.8783 0.0242 1.0729 0.196 Uiso 1 1 calc R . . C59 C 0.9111(14) 0.1195(14) 1.0338(9) 0.154(8) Uani 1 1 d . . . H59 H 0.9747 0.1101 1.0327 0.185 Uiso 1 1 calc R . . C60 C 0.8745(11) 0.1879(11) 1.0123(8) 0.130(6) Uani 1 1 d . . . H60 H 0.9157 0.2246 0.9999 0.156 Uiso 1 1 calc R . . C61 C 0.8751(6) 0.5571(5) 0.5320(5) 0.051(2) Uani 1 1 d . . . H61 H 0.8185 0.5297 0.5369 0.061 Uiso 1 1 calc R . . C62 C 0.8917(7) 0.5500(6) 0.4657(5) 0.057(3) Uani 1 1 d . . . H62 H 0.8465 0.5190 0.4271 0.068 Uiso 1 1 calc R . . C63 C 0.9743(8) 0.5884(6) 0.4569(5) 0.063(3) Uani 1 1 d . . . H63 H 0.9857 0.5847 0.4122 0.076 Uiso 1 1 calc R . . C64 C 1.0429(7) 0.6342(6) 0.5165(5) 0.053(2) Uani 1 1 d . . . C65 C 1.0198(6) 0.6407(5) 0.5809(4) 0.041(2) Uani 1 1 d . . . C66 C 1.1102(7) 0.7397(6) 0.7623(6) 0.068(3) Uani 1 1 d . . . H66 H 1.0894 0.7453 0.8039 0.082 Uiso 1 1 calc R . . C67 C 1.2007(7) 0.7802(6) 0.7630(7) 0.075(3) Uani 1 1 d . . . H67 H 1.2403 0.8100 0.8048 0.089 Uiso 1 1 calc R . . C68 C 1.2295(8) 0.7755(7) 0.7021(7) 0.078(3) Uani 1 1 d . . . H68 H 1.2889 0.8028 0.7021 0.093 Uiso 1 1 calc R . . C69 C 1.1708(7) 0.7296(6) 0.6389(6) 0.063(3) Uani 1 1 d . . . C70 C 1.0819(6) 0.6886(5) 0.6425(5) 0.049(2) Uani 1 1 d . . . C71 C 1.1330(8) 0.6762(7) 0.5122(6) 0.072(3) Uani 1 1 d . . . H71 H 1.1495 0.6723 0.4691 0.087 Uiso 1 1 calc R . . C72 C 1.1932(8) 0.7212(7) 0.5707(7) 0.074(3) Uani 1 1 d . . . H72 H 1.2511 0.7478 0.5671 0.089 Uiso 1 1 calc R . . C73 C 0.8027(6) 0.7402(5) 0.6177(5) 0.054(2) Uani 1 1 d . . . H73 H 0.8185 0.7156 0.5767 0.064 Uiso 1 1 calc R . . C74 C 0.7404(7) 0.8005(6) 0.6141(6) 0.060(3) Uani 1 1 d . . . H74 H 0.7164 0.8156 0.5716 0.072 Uiso 1 1 calc R . . C75 C 0.7161(7) 0.8357(6) 0.6731(6) 0.068(3) Uani 1 1 d . . . H75 H 0.6753 0.8756 0.6713 0.081 Uiso 1 1 calc R . . C76 C 0.7522(7) 0.8123(6) 0.7378(5) 0.057(3) Uani 1 1 d . . . C77 C 0.8152(6) 0.7535(5) 0.7370(5) 0.046(2) Uani 1 1 d . . . C78 C 0.9429(8) 0.6364(6) 0.8511(5) 0.065(3) Uani 1 1 d . . . H78 H 0.9822 0.5956 0.8487 0.078 Uiso 1 1 calc R . . C79 C 0.9218(9) 0.6674(7) 0.9150(5) 0.077(3) Uani 1 1 d . . . H79 H 0.9466 0.6462 0.9541 0.093 Uiso 1 1 calc R . . C80 C 0.8666(9) 0.7269(7) 0.9215(5) 0.080(4) Uani 1 1 d . . . H80 H 0.8544 0.7478 0.9648 0.096 Uiso 1 1 calc R . . C81 C 0.8277(8) 0.7571(6) 0.8618(5) 0.060(3) Uani 1 1 d . . . C82 C 0.8506(7) 0.7245(6) 0.7992(5) 0.051(2) Uani 1 1 d . . . C83 C 0.7293(8) 0.8455(7) 0.8019(7) 0.080(3) Uani 1 1 d . . . H83 H 0.6891 0.8857 0.8031 0.097 Uiso 1 1 calc R . . C84 C 0.7647(9) 0.8198(8) 0.8600(6) 0.085(4) Uani 1 1 d . . . H84 H 0.7486 0.8428 0.9014 0.102 Uiso 1 1 calc R . . C85 C 0.7037(6) 0.5550(6) 0.6579(5) 0.054(2) Uani 1 1 d . . . H85 H 0.6878 0.6039 0.6487 0.065 Uiso 1 1 calc R . . C86 C 0.6271(7) 0.4955(7) 0.6521(6) 0.069(3) Uani 1 1 d . . . H86 H 0.5622 0.5053 0.6403 0.083 Uiso 1 1 calc R . . C87 C 0.6494(7) 0.4243(7) 0.6638(5) 0.068(3) Uani 1 1 d . . . H87 H 0.5994 0.3836 0.6585 0.082 Uiso 1 1 calc R . . C88 C 0.7461(7) 0.4108(6) 0.6840(5) 0.056(3) Uani 1 1 d . . . C89 C 0.8184(6) 0.4717(6) 0.6882(4) 0.045(2) Uani 1 1 d . . . C90 C 1.0810(7) 0.5169(6) 0.7329(5) 0.054(2) Uani 1 1 d . . . H90 H 1.1274 0.5600 0.7372 0.064 Uiso 1 1 calc R . . C91 C 1.1131(7) 0.4473(6) 0.7477(5) 0.059(3) Uani 1 1 d . . . H91 H 1.1798 0.4436 0.7606 0.071 Uiso 1 1 calc R . . C92 C 1.0469(8) 0.3838(6) 0.7436(5) 0.061(3) Uani 1 1 d . . . H92 H 1.0683 0.3367 0.7542 0.073 Uiso 1 1 calc R . . C93 C 0.9495(7) 0.3895(5) 0.7239(4) 0.047(2) Uani 1 1 d . . . C94 C 0.9198(6) 0.4626(5) 0.7085(4) 0.042(2) Uani 1 1 d . . . C95 C 0.7769(9) 0.3376(7) 0.6998(5) 0.073(3) Uani 1 1 d . . . H95 H 0.7298 0.2957 0.6971 0.088 Uiso 1 1 calc R . . C96 C 0.8737(9) 0.3274(6) 0.7189(6) 0.073(3) Uani 1 1 d . . . H96 H 0.8905 0.2790 0.7289 0.088 Uiso 1 1 calc R . . C97 C 1.392(2) 0.535(2) 0.9579(16) 0.32(2) Uani 1 1 d . . . H97A H 1.3761 0.5718 0.9952 0.487 Uiso 1 1 calc R . . H97B H 1.4610 0.5423 0.9619 0.487 Uiso 1 1 calc R . . H97C H 1.3719 0.4819 0.9613 0.487 Uiso 1 1 calc R . . C98 C 1.340(2) 0.550(2) 0.890(2) 0.227(17) Uani 1 1 d . . . N7 N 1.295(2) 0.582(3) 0.8412(13) 0.33(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0407(4) 0.0433(4) 0.0412(4) 0.0101(3) 0.0111(3) 0.0058(3) Cd1 0.0501(4) 0.0638(5) 0.0419(4) 0.0073(3) 0.0129(3) 0.0075(3) Cd2 0.0506(4) 0.0516(4) 0.0502(4) 0.0102(3) 0.0123(3) 0.0029(3) Cd3 0.0463(4) 0.0545(5) 0.0512(4) 0.0058(3) 0.0081(3) 0.0075(3) Cd4 0.0560(4) 0.0621(5) 0.0520(4) 0.0090(4) 0.0104(3) -0.0025(4) S1 0.0615(16) 0.080(2) 0.0576(16) 0.0018(14) 0.0323(13) -0.0015(14) S2 0.0479(14) 0.0553(16) 0.0528(15) 0.0089(12) 0.0150(11) 0.0074(11) S3 0.0478(14) 0.0598(16) 0.0489(14) -0.0006(12) 0.0115(11) 0.0034(11) S4 0.0552(15) 0.0599(16) 0.0474(14) 0.0045(12) 0.0089(11) -0.0003(12) S5 0.0802(19) 0.087(2) 0.0547(17) 0.0269(15) 0.0229(14) 0.0125(16) S6 0.0597(15) 0.0551(16) 0.0482(14) 0.0062(12) 0.0066(12) 0.0108(12) S7 0.0542(15) 0.0558(16) 0.0544(15) 0.0120(13) 0.0065(12) -0.0021(12) S8 0.0708(18) 0.0492(16) 0.076(2) -0.0002(14) 0.0241(15) 0.0142(13) S9 0.0476(14) 0.0607(17) 0.0528(15) 0.0142(12) 0.0044(11) 0.0011(11) S10 0.079(2) 0.088(2) 0.096(2) 0.018(2) -0.0212(18) -0.0251(18) N1 0.041(4) 0.050(5) 0.040(4) 0.012(4) 0.013(3) 0.010(3) N2 0.048(4) 0.053(5) 0.043(5) 0.001(4) 0.005(4) -0.001(4) N3 0.044(4) 0.040(4) 0.044(4) 0.017(4) 0.008(3) 0.010(3) N4 0.052(5) 0.053(5) 0.041(4) 0.007(4) 0.017(4) 0.011(4) N5 0.036(4) 0.056(5) 0.042(4) 0.011(4) 0.009(3) 0.004(3) N6 0.045(4) 0.041(4) 0.042(4) 0.001(3) 0.011(3) 0.007(3) C1 0.067(7) 0.096(9) 0.044(6) 0.013(6) 0.021(5) 0.018(6) C2 0.080(8) 0.085(9) 0.074(8) 0.021(7) 0.029(6) 0.009(7) C3 0.146(13) 0.074(9) 0.077(9) 0.032(7) 0.053(9) 0.032(9) C4 0.148(16) 0.158(17) 0.083(10) 0.051(11) 0.058(11) 0.095(13) C5 0.086(11) 0.19(2) 0.080(10) 0.038(12) 0.034(9) 0.036(12) C6 0.071(9) 0.132(13) 0.058(7) 0.009(8) 0.020(6) 0.029(8) C7 0.046(5) 0.064(7) 0.036(5) 0.008(5) 0.012(4) 0.014(5) C8 0.060(7) 0.066(7) 0.068(7) 0.016(6) 0.016(6) 0.013(5) C9 0.076(8) 0.088(9) 0.052(7) 0.018(6) 0.004(6) 0.015(7) C10 0.057(7) 0.081(9) 0.084(9) 0.004(7) 0.001(6) 0.009(6) C11 0.080(8) 0.098(10) 0.062(8) 0.018(7) -0.005(6) -0.024(7) C12 0.056(6) 0.081(8) 0.051(6) 0.017(6) 0.013(5) 0.003(5) C13 0.050(6) 0.044(6) 0.057(6) 0.007(5) 0.009(5) 0.002(4) C14 0.062(7) 0.099(9) 0.053(7) 0.003(6) 0.007(5) -0.001(6) C15 0.071(9) 0.104(10) 0.077(9) -0.024(7) -0.013(7) 0.008(7) C16 0.054(8) 0.083(10) 0.137(13) 0.002(9) -0.011(8) 0.005(6) C17 0.060(8) 0.087(10) 0.131(13) 0.009(9) 0.029(8) -0.013(7) C18 0.062(7) 0.079(8) 0.090(9) 0.010(7) 0.030(6) -0.005(6) C19 0.056(6) 0.067(7) 0.043(6) 0.008(5) 0.009(5) 0.012(5) C20 0.115(10) 0.093(10) 0.057(8) 0.001(7) 0.007(7) 0.016(8) C21 0.128(12) 0.150(15) 0.033(7) 0.015(9) 0.004(7) 0.004(11) C22 0.095(10) 0.139(14) 0.081(11) 0.062(10) 0.035(8) 0.020(9) C23 0.133(12) 0.100(11) 0.062(8) 0.026(8) 0.012(8) 0.018(9) C24 0.117(10) 0.057(7) 0.050(7) 0.012(6) 0.008(6) -0.001(7) C25 0.044(6) 0.107(10) 0.059(7) 0.025(7) 0.014(5) -0.004(6) C26 0.064(8) 0.122(12) 0.099(10) 0.067(9) 0.012(6) 0.001(7) C27 0.098(12) 0.128(18) 0.19(2) 0.102(16) 0.003(13) -0.002(11) C28 0.110(13) 0.102(15) 0.19(2) 0.100(16) -0.003(14) 0.011(10) C29 0.094(10) 0.080(10) 0.127(13) 0.011(9) 0.007(9) 0.026(8) C30 0.078(8) 0.081(9) 0.087(9) 0.030(7) 0.011(7) 0.009(7) C31 0.057(6) 0.029(5) 0.046(5) 0.010(4) 0.011(4) 0.015(4) C32 0.070(7) 0.057(7) 0.052(6) 0.016(5) 0.020(5) 0.019(5) C33 0.100(9) 0.073(8) 0.050(7) 0.013(6) 0.019(6) 0.016(7) C34 0.092(9) 0.058(7) 0.053(7) 0.000(6) -0.009(6) 0.007(6) C35 0.072(8) 0.075(8) 0.085(9) 0.004(7) 0.005(7) 0.009(6) C36 0.067(7) 0.044(6) 0.075(7) 0.020(5) 0.026(6) 0.014(5) C37 0.073(7) 0.041(6) 0.055(6) 0.012(5) 0.011(5) 0.010(5) C38 0.056(7) 0.075(8) 0.102(10) 0.009(7) -0.012(6) -0.020(6) C39 0.098(11) 0.099(12) 0.114(12) -0.001(10) -0.020(9) -0.039(9) C40 0.143(16) 0.068(11) 0.147(15) -0.009(10) 0.013(12) -0.007(10) C41 0.100(11) 0.057(9) 0.214(18) 0.021(10) 0.005(11) 0.021(8) C42 0.089(9) 0.045(7) 0.117(10) -0.002(7) 0.011(7) 0.013(6) C43 0.023(5) 0.127(11) 0.165(13) 0.118(11) 0.036(6) 0.025(6) C44 0.076(8) 0.061(8) 0.131(12) 0.004(8) 0.037(8) 0.013(6) C45 0.130(12) 0.078(10) 0.086(10) -0.034(9) 0.061(9) -0.017(9) C46 0.196(18) 0.083(11) 0.054(9) 0.001(8) 0.034(10) -0.012(11) C47 0.182(15) 0.078(10) 0.062(9) 0.002(8) 0.019(9) -0.029(10) C48 0.106(9) 0.054(7) 0.079(8) 0.004(6) 0.030(7) -0.006(6) C49 0.047(6) 0.058(6) 0.047(6) 0.011(5) -0.002(4) -0.003(4) C50 0.069(8) 0.089(9) 0.084(8) 0.021(7) 0.000(6) 0.034(6) C51 0.052(8) 0.131(12) 0.101(11) 0.008(9) -0.005(7) 0.033(7) C52 0.056(8) 0.113(11) 0.095(10) -0.004(9) 0.032(7) 0.007(7) C53 0.055(7) 0.092(9) 0.079(8) -0.002(7) 0.025(6) 0.005(6) C54 0.048(6) 0.048(6) 0.081(8) 0.012(6) 0.006(5) 0.000(4) C55 0.077(9) 0.137(13) 0.056(8) 0.012(8) -0.002(6) -0.024(8) C56 0.070(8) 0.148(14) 0.071(9) 0.026(9) 0.006(6) -0.030(9) C57 0.174(18) 0.135(15) 0.096(11) 0.083(11) -0.023(12) -0.030(13) C58 0.156(19) 0.22(2) 0.128(15) 0.116(15) -0.014(13) 0.038(17) C59 0.129(15) 0.21(2) 0.139(16) 0.101(16) 0.001(12) 0.038(15) C60 0.071(10) 0.192(18) 0.120(13) 0.072(12) -0.010(8) -0.028(10) C61 0.047(5) 0.053(6) 0.048(6) 0.002(5) 0.005(5) 0.014(4) C62 0.063(7) 0.065(7) 0.042(6) 0.011(5) 0.007(5) 0.020(5) C63 0.079(8) 0.070(7) 0.054(6) 0.020(6) 0.028(6) 0.039(6) C64 0.062(6) 0.055(6) 0.058(6) 0.029(5) 0.030(5) 0.025(5) C65 0.047(5) 0.038(5) 0.045(5) 0.020(4) 0.014(4) 0.010(4) C66 0.071(7) 0.067(7) 0.065(7) 0.009(6) 0.016(6) 0.006(6) C67 0.044(6) 0.078(8) 0.086(9) 0.008(7) -0.005(6) -0.012(5) C68 0.054(7) 0.074(8) 0.109(10) 0.040(8) 0.016(7) -0.005(6) C69 0.044(6) 0.067(7) 0.077(8) 0.027(6) 0.005(5) -0.001(5) C70 0.049(6) 0.044(6) 0.061(6) 0.026(5) 0.014(5) 0.007(4) C71 0.071(7) 0.087(9) 0.077(8) 0.034(7) 0.042(6) 0.006(6) C72 0.065(7) 0.076(8) 0.110(10) 0.051(8) 0.051(7) 0.021(6) C73 0.057(6) 0.052(6) 0.053(6) 0.017(5) 0.009(5) 0.005(5) C74 0.063(6) 0.050(6) 0.070(7) 0.022(5) 0.009(5) 0.017(5) C75 0.073(7) 0.051(7) 0.091(9) 0.028(6) 0.028(6) 0.024(5) C76 0.057(6) 0.055(6) 0.061(7) 0.011(5) 0.016(5) 0.015(5) C77 0.045(5) 0.045(6) 0.049(6) 0.008(5) 0.016(4) 0.001(4) C78 0.087(8) 0.062(7) 0.045(6) 0.013(5) 0.012(5) 0.011(6) C79 0.111(10) 0.082(9) 0.039(6) 0.014(6) 0.016(6) 0.013(7) C80 0.110(10) 0.086(9) 0.038(6) -0.008(6) 0.026(6) -0.006(7) C81 0.080(7) 0.068(7) 0.038(6) 0.007(5) 0.025(5) 0.016(6) C82 0.054(6) 0.056(6) 0.048(6) 0.012(5) 0.019(5) 0.004(5) C83 0.087(9) 0.071(8) 0.086(9) 0.000(7) 0.033(7) 0.030(6) C84 0.092(9) 0.093(10) 0.065(8) -0.013(7) 0.032(7) 0.017(7) C85 0.046(6) 0.071(7) 0.054(6) 0.030(5) 0.012(4) 0.016(5) C86 0.049(6) 0.073(8) 0.089(8) 0.029(7) 0.019(5) -0.013(5) C87 0.057(7) 0.075(8) 0.067(7) 0.015(6) 0.012(5) -0.022(6) C88 0.064(7) 0.053(7) 0.048(6) 0.008(5) 0.016(5) -0.009(5) C89 0.048(5) 0.052(6) 0.035(5) 0.006(4) 0.016(4) 0.003(4) C90 0.054(6) 0.056(6) 0.059(6) 0.022(5) 0.019(5) 0.015(5) C91 0.049(6) 0.070(8) 0.058(6) 0.018(6) 0.003(5) 0.014(5) C92 0.084(8) 0.046(6) 0.063(7) 0.021(5) 0.022(6) 0.031(6) C93 0.064(6) 0.042(6) 0.038(5) 0.006(4) 0.016(4) 0.013(5) C94 0.054(6) 0.040(5) 0.033(5) 0.005(4) 0.013(4) 0.007(4) C95 0.099(9) 0.061(8) 0.047(6) 0.001(5) 0.011(6) -0.020(6) C96 0.092(9) 0.046(7) 0.086(8) 0.027(6) 0.017(7) 0.013(6) C97 0.33(4) 0.36(4) 0.21(3) 0.08(3) -0.02(3) -0.18(3) C98 0.12(2) 0.30(4) 0.22(4) -0.03(4) 0.05(2) -0.08(2) N7 0.23(3) 0.52(6) 0.16(2) 0.00(3) 0.003(18) -0.20(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 Ru1 N6 2.056(7) . ? Ru1 N2 2.056(7) . ? Ru1 N1 2.057(7) . ? Ru1 N3 2.057(7) . ? Ru1 N4 2.059(7) . ? Ru1 N5 2.059(7) . ? Cd1 S1 2.475(2) . ? Cd1 S4 2.547(2) . ? Cd1 S3 2.568(3) . ? Cd1 S2 2.585(3) . ? Cd2 S5 2.476(3) . ? Cd2 S2 2.553(2) . ? Cd2 S7 2.560(2) . ? Cd2 S6 2.566(3) . ? Cd3 S8 2.469(3) . ? Cd3 S6 2.536(3) . ? Cd3 S9 2.570(2) . ? Cd3 S3 2.580(2) . ? Cd4 S10 2.455(3) . ? Cd4 S9 2.533(3) . ? Cd4 S4 2.565(3) . ? Cd4 S7 2.585(3) . ? S1 C1 1.751(12) . ? S2 C7 1.768(9) . ? S3 C13 1.771(9) . ? S4 C19 1.803(10) . ? S5 C25 1.710(13) . ? S6 C31 1.781(9) . ? S7 C37 1.756(10) . ? S8 C43 1.541(15) . ? S9 C49 1.782(10) . ? S10 C55 1.798(15) . ? N1 C61 1.350(10) . ? N1 C65 1.373(10) . ? N2 C66 1.352(11) . ? N2 C70 1.363(11) . ? N3 C73 1.327(10) . ? N3 C77 1.366(10) . ? N4 C78 1.338(11) . ? N4 C82 1.368(11) . ? N5 C85 1.335(10) . ? N5 C89 1.369(11) . ? N6 C90 1.354(10) . ? N6 C94 1.356(10) . ? C1 C6 1.397(14) . ? C1 C2 1.413(14) . ? C2 C3 1.401(15) . ? C2 H2 0.9300 . ? C3 C4 1.419(18) . ? C3 H3 0.9300 . ? C4 C5 1.37(2) . ? C4 H4 0.9300 . ? C5 C6 1.359(19) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C12 1.368(12) . ? C7 C8 1.380(12) . ? C8 C9 1.370(13) . ? C8 H8 0.9300 . ? C9 C10 1.381(14) . ? C9 H9 0.9300 . ? C10 C11 1.369(14) . ? C10 H10 0.9300 . ? C11 C12 1.390(13) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.379(12) . ? C13 C18 1.401(12) . ? C14 C15 1.372(13) . ? C14 H14 0.9300 . ? C15 C16 1.362(17) . ? C15 H15 0.9300 . ? C16 C17 1.373(17) . ? C16 H16 0.9300 . ? C17 C18 1.378(14) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C24 1.372(13) . ? C19 C20 1.380(13) . ? C20 C21 1.392(16) . ? C20 H20 0.9300 . ? C21 C22 1.377(18) . ? C21 H21 0.9300 . ? C22 C23 1.352(17) . ? C22 H22 0.9300 . ? C23 C24 1.367(14) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.391(15) . ? C25 C26 1.407(14) . ? C26 C27 1.40(2) . ? C26 H26 0.9300 . ? C27 C28 1.35(2) . ? C27 H27 0.9300 . ? C28 C29 1.37(2) . ? C28 H28 0.9300 . ? C29 C30 1.398(16) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C36 1.382(12) . ? C31 C32 1.388(12) . ? C32 C33 1.389(13) . ? C32 H32 0.9300 . ? C33 C34 1.361(14) . ? C33 H33 0.9300 . ? C34 C35 1.369(15) . ? C34 H34 0.9300 . ? C35 C36 1.377(14) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C42 1.340(13) . ? C37 C38 1.378(13) . ? C38 C39 1.388(17) . ? C38 H38 0.9300 . ? C39 C40 1.349(18) . ? C39 H39 0.9300 . ? C40 C41 1.354(18) . ? C40 H40 0.9300 . ? C41 C42 1.397(16) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C48 1.404(14) . ? C43 C44 1.522(16) . ? C44 C45 1.400(16) . ? C44 H44 0.9300 . ? C45 C46 1.351(18) . ? C45 H45 0.9300 . ? C46 C47 1.357(19) . ? C46 H46 0.9300 . ? C47 C48 1.423(15) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C50 1.380(12) . ? C49 C54 1.392(13) . ? C50 C51 1.385(16) . ? C50 H50 0.9300 . ? C51 C52 1.374(16) . ? C51 H51 0.9300 . ? C52 C53 1.330(15) . ? C52 H52 0.9300 . ? C53 C54 1.397(13) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C60 1.359(18) . ? C55 C56 1.388(16) . ? C56 C57 1.385(19) . ? C56 H56 0.9300 . ? C57 C58 1.39(2) . ? C57 H57 0.9300 . ? C58 C59 1.37(2) . ? C58 H58 0.9300 . ? C59 C60 1.42(2) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.377(12) . ? C61 H61 0.9300 . ? C62 C63 1.358(13) . ? C62 H62 0.9300 . ? C63 C64 1.415(13) . ? C63 H63 0.9300 . ? C64 C65 1.381(11) . ? C64 C71 1.442(13) . ? C65 C70 1.415(12) . ? C66 C67 1.405(13) . ? C66 H66 0.9300 . ? C67 C68 1.353(14) . ? C67 H67 0.9300 . ? C68 C69 1.405(14) . ? C68 H68 0.9300 . ? C69 C70 1.416(12) . ? C69 C72 1.446(14) . ? C71 C72 1.347(14) . ? C71 H71 0.9300 . ? C72 H72 0.9300 . ? C73 C74 1.414(12) . ? C73 H73 0.9300 . ? C74 C75 1.349(13) . ? C74 H74 0.9300 . ? C75 C76 1.416(13) . ? C75 H75 0.9300 . ? C76 C77 1.400(12) . ? C76 C83 1.418(14) . ? C77 C82 1.421(12) . ? C78 C79 1.393(13) . ? C78 H78 0.9300 . ? C79 C80 1.341(15) . ? C79 H79 0.9300 . ? C80 C81 1.400(14) . ? C80 H80 0.9300 . ? C81 C82 1.390(12) . ? C81 C84 1.452(15) . ? C83 C84 1.321(15) . ? C83 H83 0.9300 . ? C84 H84 0.9300 . ? C85 C86 1.403(12) . ? C85 H85 0.9300 . ? C86 C87 1.339(14) . ? C86 H86 0.9300 . ? C87 C88 1.384(13) . ? C87 H87 0.9300 . ? C88 C89 1.386(12) . ? C88 C95 1.432(14) . ? C89 C94 1.428(11) . ? C90 C91 1.373(12) . ? C90 H90 0.9300 . ? C91 C92 1.364(13) . ? C91 H91 0.9300 . ? C92 C93 1.359(12) . ? C92 H92 0.9300 . ? C93 C94 1.422(12) . ? C93 C96 1.429(13) . ? C95 C96 1.367(14) . ? C95 H95 0.9300 . ? C96 H96 0.9300 . ? C97 C98 1.46(4) . ? C97 H97A 0.9600 . ? C97 H97B 0.9600 . ? C97 H97C 0.9600 . ? C98 N7 1.29(5) . ? 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 N6 Ru1 N2 94.0(3) . . ? N6 Ru1 N1 91.0(3) . . ? N2 Ru1 N1 79.4(3) . . ? N6 Ru1 N3 171.4(3) . . ? N2 Ru1 N3 93.7(3) . . ? N1 Ru1 N3 94.2(3) . . ? N6 Ru1 N4 95.5(3) . . ? N2 Ru1 N4 96.0(3) . . ? N1 Ru1 N4 172.3(3) . . ? N3 Ru1 N4 79.9(3) . . ? N6 Ru1 N5 79.8(3) . . ? N2 Ru1 N5 172.7(3) . . ? N1 Ru1 N5 96.8(3) . . ? N3 Ru1 N5 92.8(3) . . ? N4 Ru1 N5 88.4(3) . . ? S1 Cd1 S4 113.76(9) . . ? S1 Cd1 S3 107.73(9) . . ? S4 Cd1 S3 110.55(8) . . ? S1 Cd1 S2 111.62(9) . . ? S4 Cd1 S2 101.14(8) . . ? S3 Cd1 S2 112.05(8) . . ? S5 Cd2 S2 114.56(9) . . ? S5 Cd2 S7 122.25(9) . . ? S2 Cd2 S7 108.86(8) . . ? S5 Cd2 S6 101.30(9) . . ? S2 Cd2 S6 116.80(8) . . ? S7 Cd2 S6 90.81(8) . . ? S8 Cd3 S6 119.93(10) . . ? S8 Cd3 S9 101.85(9) . . ? S6 Cd3 S9 108.09(8) . . ? S8 Cd3 S3 111.26(9) . . ? S6 Cd3 S3 117.71(9) . . ? S9 Cd3 S3 92.79(8) . . ? S10 Cd4 S9 113.84(11) . . ? S10 Cd4 S4 114.82(11) . . ? S9 Cd4 S4 108.28(8) . . ? S10 Cd4 S7 111.78(10) . . ? S9 Cd4 S7 105.19(8) . . ? S4 Cd4 S7 101.86(9) . . ? C1 S1 Cd1 105.0(4) . . ? C7 S2 Cd2 103.9(3) . . ? C7 S2 Cd1 105.1(3) . . ? Cd2 S2 Cd1 112.20(9) . . ? C13 S3 Cd1 108.7(3) . . ? C13 S3 Cd3 109.5(3) . . ? Cd1 S3 Cd3 113.61(9) . . ? C19 S4 Cd1 105.9(3) . . ? C19 S4 Cd4 99.5(3) . . ? Cd1 S4 Cd4 112.08(9) . . ? C25 S5 Cd2 111.6(4) . . ? C31 S6 Cd3 110.1(3) . . ? C31 S6 Cd2 105.8(3) . . ? Cd3 S6 Cd2 113.74(10) . . ? C37 S7 Cd2 114.2(3) . . ? C37 S7 Cd4 104.2(3) . . ? Cd2 S7 Cd4 119.20(9) . . ? C43 S8 Cd3 113.9(5) . . ? C49 S9 Cd4 98.8(3) . . ? C49 S9 Cd3 106.0(3) . . ? Cd4 S9 Cd3 114.82(10) . . ? C55 S10 Cd4 103.2(4) . . ? C61 N1 C65 116.5(7) . . ? C61 N1 Ru1 129.1(6) . . ? C65 N1 Ru1 114.3(5) . . ? C66 N2 C70 117.4(8) . . ? C66 N2 Ru1 128.9(7) . . ? C70 N2 Ru1 113.7(6) . . ? C73 N3 C77 118.0(8) . . ? C73 N3 Ru1 128.4(6) . . ? C77 N3 Ru1 113.3(6) . . ? C78 N4 C82 117.3(8) . . ? C78 N4 Ru1 129.0(7) . . ? C82 N4 Ru1 113.6(6) . . ? C85 N5 C89 116.4(8) . . ? C85 N5 Ru1 129.7(7) . . ? C89 N5 Ru1 113.8(5) . . ? C90 N6 C94 116.5(8) . . ? C90 N6 Ru1 129.7(6) . . ? C94 N6 Ru1 113.6(6) . . ? C6 C1 C2 116.1(12) . . ? C6 C1 S1 119.7(10) . . ? C2 C1 S1 124.1(9) . . ? C3 C2 C1 121.9(12) . . ? C3 C2 H2 119.1 . . ? C1 C2 H2 119.1 . . ? C2 C3 C4 118.7(14) . . ? C2 C3 H3 120.7 . . ? C4 C3 H3 120.7 . . ? C5 C4 C3 119.3(16) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C6 C5 C4 121.1(16) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C1 123.0(14) . . ? C5 C6 H6 118.5 . . ? C1 C6 H6 118.5 . . ? C12 C7 C8 116.4(9) . . ? C12 C7 S2 122.4(7) . . ? C8 C7 S2 121.1(8) . . ? C9 C8 C7 123.2(10) . . ? C9 C8 H8 118.4 . . ? C7 C8 H8 118.4 . . ? C8 C9 C10 118.8(10) . . ? C8 C9 H9 120.6 . . ? C10 C9 H9 120.6 . . ? C11 C10 C9 119.9(11) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 119.2(11) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C7 C12 C11 122.3(10) . . ? C7 C12 H12 118.9 . . ? C11 C12 H12 118.9 . . ? C14 C13 C18 117.5(9) . . ? C14 C13 S3 122.7(7) . . ? C18 C13 S3 119.7(8) . . ? C15 C14 C13 121.4(11) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? C16 C15 C14 119.8(12) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 121.2(11) . . ? C15 C16 H16 119.4 . . ? C17 C16 H16 119.4 . . ? C16 C17 C18 118.7(12) . . ? C16 C17 H17 120.7 . . ? C18 C17 H17 120.7 . . ? C17 C18 C13 121.4(11) . . ? C17 C18 H18 119.3 . . ? C13 C18 H18 119.3 . . ? C24 C19 C20 119.3(10) . . ? C24 C19 S4 122.2(8) . . ? C20 C19 S4 118.4(9) . . ? C19 C20 C21 118.9(13) . . ? C19 C20 H20 120.5 . . ? C21 C20 H20 120.5 . . ? C22 C21 C20 119.7(12) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C23 C22 C21 121.4(13) . . ? C23 C22 H22 119.3 . . ? C21 C22 H22 119.3 . . ? C22 C23 C24 118.6(13) . . ? C22 C23 H23 120.7 . . ? C24 C23 H23 120.7 . . ? C23 C24 C19 122.0(11) . . ? C23 C24 H24 119.0 . . ? C19 C24 H24 119.0 . . ? C30 C25 C26 115.9(12) . . ? C30 C25 S5 124.7(9) . . ? C26 C25 S5 119.4(10) . . ? C27 C26 C25 122.2(15) . . ? C27 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C28 C27 C26 119.5(18) . . ? C28 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C27 C28 C29 120.5(19) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C28 C29 C30 120.3(16) . . ? C28 C29 H29 119.8 . . ? C30 C29 H29 119.8 . . ? C25 C30 C29 121.5(13) . . ? C25 C30 H30 119.2 . . ? C29 C30 H30 119.2 . . ? C36 C31 C32 118.4(9) . . ? C36 C31 S6 123.2(7) . . ? C32 C31 S6 118.4(7) . . ? C31 C32 C33 119.7(10) . . ? C31 C32 H32 120.1 . . ? C33 C32 H32 120.1 . . ? C34 C33 C32 120.3(10) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C33 C34 C35 120.9(11) . . ? C33 C34 H34 119.5 . . ? C35 C34 H34 119.5 . . ? C34 C35 C36 118.9(11) . . ? C34 C35 H35 120.6 . . ? C36 C35 H35 120.6 . . ? C35 C36 C31 121.7(10) . . ? C35 C36 H36 119.2 . . ? C31 C36 H36 119.2 . . ? C42 C37 C38 116.5(10) . . ? C42 C37 S7 123.4(8) . . ? C38 C37 S7 120.0(8) . . ? C37 C38 C39 120.6(12) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C40 C39 C38 121.4(13) . . ? C40 C39 H39 119.3 . . ? C38 C39 H39 119.3 . . ? C39 C40 C41 118.8(14) . . ? C39 C40 H40 120.6 . . ? C41 C40 H40 120.6 . . ? C40 C41 C42 119.1(13) . . ? C40 C41 H41 120.4 . . ? C42 C41 H41 120.4 . . ? C37 C42 C41 123.3(12) . . ? C37 C42 H42 118.4 . . ? C41 C42 H42 118.4 . . ? C48 C43 C44 108.0(13) . . ? C48 C43 S8 130.7(11) . . ? C44 C43 S8 121.1(9) . . ? C45 C44 C43 123.0(13) . . ? C45 C44 H44 118.5 . . ? C43 C44 H44 118.5 . . ? C46 C45 C44 122.6(14) . . ? C46 C45 H45 118.7 . . ? C44 C45 H45 118.7 . . ? C45 C46 C47 118.6(14) . . ? C45 C46 H46 120.7 . . ? C47 C46 H46 120.7 . . ? C46 C47 C48 120.5(15) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C43 C48 C47 127.2(13) . . ? C43 C48 H48 116.4 . . ? C47 C48 H48 116.4 . . ? C50 C49 C54 117.8(10) . . ? C50 C49 S9 120.2(8) . . ? C54 C49 S9 121.9(7) . . ? C49 C50 C51 120.6(12) . . ? C49 C50 H50 119.7 . . ? C51 C50 H50 119.7 . . ? C52 C51 C50 120.0(11) . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C53 C52 C51 120.7(11) . . ? C53 C52 H52 119.6 . . ? C51 C52 H52 119.6 . . ? C52 C53 C54 120.3(12) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C49 C54 C53 120.5(10) . . ? C49 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C60 C55 C56 117.9(15) . . ? C60 C55 S10 116.6(12) . . ? C56 C55 S10 125.4(12) . . ? C57 C56 C55 122.3(15) . . ? C57 C56 H56 118.8 . . ? C55 C56 H56 118.8 . . ? C56 C57 C58 119.4(16) . . ? C56 C57 H57 120.3 . . ? C58 C57 H57 120.3 . . ? C59 C58 C57 119.1(18) . . ? C59 C58 H58 120.5 . . ? C57 C58 H58 120.5 . . ? C58 C59 C60 120.5(19) . . ? C58 C59 H59 119.8 . . ? C60 C59 H59 119.8 . . ? C55 C60 C59 120.7(15) . . ? C55 C60 H60 119.7 . . ? C59 C60 H60 119.7 . . ? N1 C61 C62 123.4(9) . . ? N1 C61 H61 118.3 . . ? C62 C61 H61 118.3 . . ? C63 C62 C61 119.7(9) . . ? C63 C62 H62 120.2 . . ? C61 C62 H62 120.2 . . ? C62 C63 C64 119.3(9) . . ? C62 C63 H63 120.4 . . ? C64 C63 H63 120.4 . . ? C65 C64 C63 117.7(9) . . ? C65 C64 C71 119.1(10) . . ? C63 C64 C71 123.1(9) . . ? N1 C65 C64 123.2(8) . . ? N1 C65 C70 115.4(8) . . ? C64 C65 C70 121.4(8) . . ? N2 C66 C67 122.7(10) . . ? N2 C66 H66 118.7 . . ? C67 C66 H66 118.7 . . ? C68 C67 C66 119.2(10) . . ? C68 C67 H67 120.4 . . ? C66 C67 H67 120.4 . . ? C67 C68 C69 120.7(10) . . ? C67 C68 H68 119.6 . . ? C69 C68 H68 119.6 . . ? C68 C69 C70 116.9(10) . . ? C68 C69 C72 125.6(10) . . ? C70 C69 C72 117.5(10) . . ? N2 C70 C65 117.2(8) . . ? N2 C70 C69 123.0(9) . . ? C65 C70 C69 119.8(9) . . ? C72 C71 C64 120.0(10) . . ? C72 C71 H71 120.0 . . ? C64 C71 H71 120.0 . . ? C71 C72 C69 122.2(10) . . ? C71 C72 H72 118.9 . . ? C69 C72 H72 118.9 . . ? N3 C73 C74 122.6(9) . . ? N3 C73 H73 118.7 . . ? C74 C73 H73 118.7 . . ? C75 C74 C73 119.1(9) . . ? C75 C74 H74 120.4 . . ? C73 C74 H74 120.4 . . ? C74 C75 C76 120.4(9) . . ? C74 C75 H75 119.8 . . ? C76 C75 H75 119.8 . . ? C77 C76 C75 116.7(9) . . ? C77 C76 C83 119.2(10) . . ? C75 C76 C83 124.0(10) . . ? N3 C77 C76 123.1(8) . . ? N3 C77 C82 117.0(8) . . ? C76 C77 C82 119.8(9) . . ? N4 C78 C79 121.3(10) . . ? N4 C78 H78 119.4 . . ? C79 C78 H78 119.4 . . ? C80 C79 C78 121.7(10) . . ? C80 C79 H79 119.1 . . ? C78 C79 H79 119.1 . . ? C79 C80 C81 118.6(10) . . ? C79 C80 H80 120.7 . . ? C81 C80 H80 120.7 . . ? C82 C81 C80 117.7(10) . . ? C82 C81 C84 117.2(9) . . ? C80 C81 C84 125.1(10) . . ? N4 C82 C81 123.3(9) . . ? N4 C82 C77 116.1(8) . . ? C81 C82 C77 120.6(9) . . ? C84 C83 C76 120.6(11) . . ? C84 C83 H83 119.7 . . ? C76 C83 H83 119.7 . . ? C83 C84 C81 122.5(10) . . ? C83 C84 H84 118.8 . . ? C81 C84 H84 118.8 . . ? N5 C85 C86 123.5(9) . . ? N5 C85 H85 118.3 . . ? C86 C85 H85 118.3 . . ? C87 C86 C85 118.7(10) . . ? C87 C86 H86 120.7 . . ? C85 C86 H86 120.7 . . ? C86 C87 C88 120.5(9) . . ? C86 C87 H87 119.8 . . ? C88 C87 H87 119.8 . . ? C87 C88 C89 118.0(10) . . ? C87 C88 C95 124.5(10) . . ? C89 C88 C95 117.4(10) . . ? N5 C89 C88 122.9(8) . . ? N5 C89 C94 115.6(8) . . ? C88 C89 C94 121.5(9) . . ? N6 C90 C91 123.2(9) . . ? N6 C90 H90 118.4 . . ? C91 C90 H90 118.4 . . ? C92 C91 C90 119.9(9) . . ? C92 C91 H91 120.1 . . ? C90 C91 H91 120.1 . . ? C93 C92 C91 119.7(9) . . ? C93 C92 H92 120.1 . . ? C91 C92 H92 120.1 . . ? C92 C93 C94 118.4(9) . . ? C92 C93 C96 124.6(9) . . ? C94 C93 C96 116.9(9) . . ? N6 C94 C93 122.3(8) . . ? N6 C94 C89 117.2(8) . . ? C93 C94 C89 120.5(8) . . ? C96 C95 C88 122.0(10) . . ? C96 C95 H95 119.0 . . ? C88 C95 H95 119.0 . . ? C95 C96 C93 121.6(10) . . ? C95 C96 H96 119.2 . . ? C93 C96 H96 119.2 . . ? C98 C97 H97A 109.5 . . ? C98 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C98 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? N7 C98 C97 164(4) . . ? 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 S4 Cd1 S1 C1 74.5(4) . . . . ? S3 Cd1 S1 C1 -162.6(4) . . . . ? S2 Cd1 S1 C1 -39.2(4) . . . . ? S5 Cd2 S2 C7 53.7(4) . . . . ? S7 Cd2 S2 C7 -165.4(3) . . . . ? S6 Cd2 S2 C7 -64.5(3) . . . . ? S5 Cd2 S2 Cd1 166.66(10) . . . . ? S7 Cd2 S2 Cd1 -52.44(11) . . . . ? S6 Cd2 S2 Cd1 48.47(12) . . . . ? S1 Cd1 S2 C7 -61.3(3) . . . . ? S4 Cd1 S2 C7 177.3(3) . . . . ? S3 Cd1 S2 C7 59.6(3) . . . . ? S1 Cd1 S2 Cd2 -173.58(9) . . . . ? S4 Cd1 S2 Cd2 65.10(11) . . . . ? S3 Cd1 S2 Cd2 -52.66(11) . . . . ? S1 Cd1 S3 C13 50.4(4) . . . . ? S4 Cd1 S3 C13 175.3(3) . . . . ? S2 Cd1 S3 C13 -72.7(4) . . . . ? S1 Cd1 S3 Cd3 172.63(10) . . . . ? S4 Cd1 S3 Cd3 -62.51(12) . . . . ? S2 Cd1 S3 Cd3 49.48(11) . . . . ? S8 Cd3 S3 C13 -64.4(3) . . . . ? S6 Cd3 S3 C13 79.6(3) . . . . ? S9 Cd3 S3 C13 -168.3(3) . . . . ? S8 Cd3 S3 Cd1 173.84(10) . . . . ? S6 Cd3 S3 Cd1 -42.15(12) . . . . ? S9 Cd3 S3 Cd1 69.98(10) . . . . ? S1 Cd1 S4 C19 57.9(3) . . . . ? S3 Cd1 S4 C19 -63.4(3) . . . . ? S2 Cd1 S4 C19 177.7(3) . . . . ? S1 Cd1 S4 Cd4 165.47(10) . . . . ? S3 Cd1 S4 Cd4 44.11(12) . . . . ? S2 Cd1 S4 Cd4 -74.73(11) . . . . ? S10 Cd4 S4 C19 -61.6(4) . . . . ? S9 Cd4 S4 C19 66.8(3) . . . . ? S7 Cd4 S4 C19 177.4(3) . . . . ? S10 Cd4 S4 Cd1 -173.20(11) . . . . ? S9 Cd4 S4 Cd1 -44.76(12) . . . . ? S7 Cd4 S4 Cd1 65.81(11) . . . . ? S2 Cd2 S5 C25 65.5(4) . . . . ? S7 Cd2 S5 C25 -69.6(4) . . . . ? S6 Cd2 S5 C25 -167.8(4) . . . . ? S8 Cd3 S6 C31 58.3(3) . . . . ? S9 Cd3 S6 C31 174.3(3) . . . . ? S3 Cd3 S6 C31 -82.5(3) . . . . ? S8 Cd3 S6 Cd2 176.82(9) . . . . ? S9 Cd3 S6 Cd2 -67.24(11) . . . . ? S3 Cd3 S6 Cd2 36.02(12) . . . . ? S5 Cd2 S6 C31 -43.8(3) . . . . ? S2 Cd2 S6 C31 81.4(3) . . . . ? S7 Cd2 S6 C31 -166.9(3) . . . . ? S5 Cd2 S6 Cd3 -164.69(10) . . . . ? S2 Cd2 S6 Cd3 -39.53(12) . . . . ? S7 Cd2 S6 Cd3 72.14(10) . . . . ? S5 Cd2 S7 C37 59.7(4) . . . . ? S2 Cd2 S7 C37 -77.6(4) . . . . ? S6 Cd2 S7 C37 163.6(4) . . . . ? S5 Cd2 S7 Cd4 -176.31(11) . . . . ? S2 Cd2 S7 Cd4 46.39(13) . . . . ? S6 Cd2 S7 Cd4 -72.38(12) . . . . ? S10 Cd4 S7 C37 -44.9(4) . . . . ? S9 Cd4 S7 C37 -168.9(4) . . . . ? S4 Cd4 S7 C37 78.2(4) . . . . ? S10 Cd4 S7 Cd2 -173.68(13) . . . . ? S9 Cd4 S7 Cd2 62.29(13) . . . . ? S4 Cd4 S7 Cd2 -50.61(12) . . . . ? S6 Cd3 S8 C43 -32.8(4) . . . . ? S9 Cd3 S8 C43 -151.9(4) . . . . ? S3 Cd3 S8 C43 110.3(4) . . . . ? S10 Cd4 S9 C49 -52.6(3) . . . . ? S4 Cd4 S9 C49 178.4(3) . . . . ? S7 Cd4 S9 C49 70.2(3) . . . . ? S10 Cd4 S9 Cd3 -164.84(12) . . . . ? S4 Cd4 S9 Cd3 66.17(12) . . . . ? S7 Cd4 S9 Cd3 -42.13(12) . . . . ? S8 Cd3 S9 C49 66.1(4) . . . . ? S6 Cd3 S9 C49 -61.1(4) . . . . ? S3 Cd3 S9 C49 178.5(3) . . . . ? S8 Cd3 S9 Cd4 174.04(10) . . . . ? S6 Cd3 S9 Cd4 46.82(12) . . . . ? S3 Cd3 S9 Cd4 -73.55(11) . . . . ? S9 Cd4 S10 C55 -24.5(5) . . . . ? S4 Cd4 S10 C55 101.1(5) . . . . ? S7 Cd4 S10 C55 -143.6(5) . . . . ? N6 Ru1 N1 C61 88.9(7) . . . . ? N2 Ru1 N1 C61 -177.3(8) . . . . ? N3 Ru1 N1 C61 -84.3(7) . . . . ? N4 Ru1 N1 C61 -123.7(19) . . . . ? N5 Ru1 N1 C61 9.1(8) . . . . ? N6 Ru1 N1 C65 -94.7(6) . . . . ? N2 Ru1 N1 C65 -0.8(6) . . . . ? N3 Ru1 N1 C65 92.2(6) . . . . ? N4 Ru1 N1 C65 53(2) . . . . ? N5 Ru1 N1 C65 -174.5(6) . . . . ? N6 Ru1 N2 C66 -90.1(8) . . . . ? N1 Ru1 N2 C66 179.6(9) . . . . ? N3 Ru1 N2 C66 86.0(9) . . . . ? N4 Ru1 N2 C66 5.8(9) . . . . ? N5 Ru1 N2 C66 -121(2) . . . . ? N6 Ru1 N2 C70 90.2(6) . . . . ? N1 Ru1 N2 C70 -0.1(6) . . . . ? N3 Ru1 N2 C70 -93.6(6) . . . . ? N4 Ru1 N2 C70 -173.8(6) . . . . ? N5 Ru1 N2 C70 59(2) . . . . ? N6 Ru1 N3 C73 -118.6(17) . . . . ? N2 Ru1 N3 C73 88.0(7) . . . . ? N1 Ru1 N3 C73 8.4(7) . . . . ? N4 Ru1 N3 C73 -176.5(8) . . . . ? N5 Ru1 N3 C73 -88.6(7) . . . . ? N6 Ru1 N3 C77 55(2) . . . . ? N2 Ru1 N3 C77 -98.2(6) . . . . ? N1 Ru1 N3 C77 -177.8(6) . . . . ? N4 Ru1 N3 C77 -2.8(6) . . . . ? N5 Ru1 N3 C77 85.1(6) . . . . ? N6 Ru1 N4 C78 7.4(8) . . . . ? N2 Ru1 N4 C78 -87.2(8) . . . . ? N1 Ru1 N4 C78 -139.9(18) . . . . ? N3 Ru1 N4 C78 -179.9(8) . . . . ? N5 Ru1 N4 C78 87.0(8) . . . . ? N6 Ru1 N4 C82 -169.1(6) . . . . ? N2 Ru1 N4 C82 96.3(6) . . . . ? N1 Ru1 N4 C82 44(2) . . . . ? N3 Ru1 N4 C82 3.5(6) . . . . ? N5 Ru1 N4 C82 -89.6(6) . . . . ? N6 Ru1 N5 C85 179.6(8) . . . . ? N2 Ru1 N5 C85 -149(2) . . . . ? N1 Ru1 N5 C85 -90.6(8) . . . . ? N3 Ru1 N5 C85 3.9(8) . . . . ? N4 Ru1 N5 C85 83.7(8) . . . . ? N6 Ru1 N5 C89 2.2(5) . . . . ? N2 Ru1 N5 C89 34(2) . . . . ? N1 Ru1 N5 C89 92.0(6) . . . . ? N3 Ru1 N5 C89 -173.5(6) . . . . ? N4 Ru1 N5 C89 -93.6(6) . . . . ? N2 Ru1 N6 C90 6.1(8) . . . . ? N1 Ru1 N6 C90 85.5(7) . . . . ? N3 Ru1 N6 C90 -147.3(16) . . . . ? N4 Ru1 N6 C90 -90.3(8) . . . . ? N5 Ru1 N6 C90 -177.8(8) . . . . ? N2 Ru1 N6 C94 -179.0(6) . . . . ? N1 Ru1 N6 C94 -99.6(6) . . . . ? N3 Ru1 N6 C94 28(2) . . . . ? N4 Ru1 N6 C94 84.6(6) . . . . ? N5 Ru1 N6 C94 -2.8(5) . . . . ? Cd1 S1 C1 C6 147.7(8) . . . . ? Cd1 S1 C1 C2 -37.2(9) . . . . ? C6 C1 C2 C3 0.8(16) . . . . ? S1 C1 C2 C3 -174.5(8) . . . . ? C1 C2 C3 C4 0.0(17) . . . . ? C2 C3 C4 C5 0(2) . . . . ? C3 C4 C5 C6 -1(2) . . . . ? C4 C5 C6 C1 2(2) . . . . ? C2 C1 C6 C5 -1.6(17) . . . . ? S1 C1 C6 C5 173.9(10) . . . . ? Cd2 S2 C7 C12 132.8(8) . . . . ? Cd1 S2 C7 C12 14.8(9) . . . . ? Cd2 S2 C7 C8 -52.4(8) . . . . ? Cd1 S2 C7 C8 -170.4(7) . . . . ? C12 C7 C8 C9 -3.1(15) . . . . ? S2 C7 C8 C9 -178.2(8) . . . . ? C7 C8 C9 C10 3.0(16) . . . . ? C8 C9 C10 C11 -3.9(17) . . . . ? C9 C10 C11 C12 5.0(18) . . . . ? C8 C7 C12 C11 4.3(15) . . . . ? S2 C7 C12 C11 179.3(9) . . . . ? C10 C11 C12 C7 -5.3(18) . . . . ? Cd1 S3 C13 C14 118.8(8) . . . . ? Cd3 S3 C13 C14 -5.9(10) . . . . ? Cd1 S3 C13 C18 -65.1(9) . . . . ? Cd3 S3 C13 C18 170.3(7) . . . . ? C18 C13 C14 C15 0.3(17) . . . . ? S3 C13 C14 C15 176.6(9) . . . . ? C13 C14 C15 C16 0.2(19) . . . . ? C14 C15 C16 C17 -2(2) . . . . ? C15 C16 C17 C18 3(2) . . . . ? C16 C17 C18 C13 -2.9(19) . . . . ? C14 C13 C18 C17 1.0(16) . . . . ? S3 C13 C18 C17 -175.3(9) . . . . ? Cd1 S4 C19 C24 35.2(10) . . . . ? Cd4 S4 C19 C24 -81.1(9) . . . . ? Cd1 S4 C19 C20 -145.9(8) . . . . ? Cd4 S4 C19 C20 97.7(9) . . . . ? C24 C19 C20 C21 3.2(18) . . . . ? S4 C19 C20 C21 -175.7(10) . . . . ? C19 C20 C21 C22 -3(2) . . . . ? C20 C21 C22 C23 2(2) . . . . ? C21 C22 C23 C24 -1(2) . . . . ? C22 C23 C24 C19 1(2) . . . . ? C20 C19 C24 C23 -2.5(18) . . . . ? S4 C19 C24 C23 176.3(10) . . . . ? Cd2 S5 C25 C30 -20.2(10) . . . . ? Cd2 S5 C25 C26 159.5(7) . . . . ? C30 C25 C26 C27 1.7(17) . . . . ? S5 C25 C26 C27 -178.0(10) . . . . ? C25 C26 C27 C28 0(2) . . . . ? C26 C27 C28 C29 -2(3) . . . . ? C27 C28 C29 C30 1(3) . . . . ? C26 C25 C30 C29 -2.0(16) . . . . ? S5 C25 C30 C29 177.7(9) . . . . ? C28 C29 C30 C25 0.5(19) . . . . ? Cd3 S6 C31 C36 66.9(8) . . . . ? Cd2 S6 C31 C36 -56.4(8) . . . . ? Cd3 S6 C31 C32 -111.5(7) . . . . ? Cd2 S6 C31 C32 125.2(7) . . . . ? C36 C31 C32 C33 -0.2(13) . . . . ? S6 C31 C32 C33 178.4(7) . . . . ? C31 C32 C33 C34 -0.8(15) . . . . ? C32 C33 C34 C35 1.8(17) . . . . ? C33 C34 C35 C36 -1.7(17) . . . . ? C34 C35 C36 C31 0.7(16) . . . . ? C32 C31 C36 C35 0.2(14) . . . . ? S6 C31 C36 C35 -178.2(8) . . . . ? Cd2 S7 C37 C42 15.6(11) . . . . ? Cd4 S7 C37 C42 -116.1(10) . . . . ? Cd2 S7 C37 C38 -160.7(8) . . . . ? Cd4 S7 C37 C38 67.6(9) . . . . ? C42 C37 C38 C39 0.2(18) . . . . ? S7 C37 C38 C39 176.8(10) . . . . ? C37 C38 C39 C40 -3(2) . . . . ? C38 C39 C40 C41 2(3) . . . . ? C39 C40 C41 C42 2(3) . . . . ? C38 C37 C42 C41 4.1(19) . . . . ? S7 C37 C42 C41 -172.3(12) . . . . ? C40 C41 C42 C37 -5(3) . . . . ? Cd3 S8 C43 C48 -17.3(11) . . . . ? Cd3 S8 C43 C44 167.3(7) . . . . ? C48 C43 C44 C45 3.0(15) . . . . ? S8 C43 C44 C45 179.3(9) . . . . ? C43 C44 C45 C46 -3(2) . . . . ? C44 C45 C46 C47 1(2) . . . . ? C45 C46 C47 C48 0(2) . . . . ? C44 C43 C48 C47 -2.2(15) . . . . ? S8 C43 C48 C47 -178.1(10) . . . . ? C46 C47 C48 C43 1(2) . . . . ? Cd4 S9 C49 C50 102.6(8) . . . . ? Cd3 S9 C49 C50 -138.3(8) . . . . ? Cd4 S9 C49 C54 -74.2(8) . . . . ? Cd3 S9 C49 C54 44.9(8) . . . . ? C54 C49 C50 C51 0.4(16) . . . . ? S9 C49 C50 C51 -176.5(9) . . . . ? C49 C50 C51 C52 -0.1(19) . . . . ? C50 C51 C52 C53 -2(2) . . . . ? C51 C52 C53 C54 3.2(19) . . . . ? C50 C49 C54 C53 1.0(15) . . . . ? S9 C49 C54 C53 177.8(7) . . . . ? C52 C53 C54 C49 -2.8(16) . . . . ? Cd4 S10 C55 C60 131.2(10) . . . . ? Cd4 S10 C55 C56 -47.7(11) . . . . ? C60 C55 C56 C57 -2(2) . . . . ? S10 C55 C56 C57 177.1(11) . . . . ? C55 C56 C57 C58 2(2) . . . . ? C56 C57 C58 C59 -3(3) . . . . ? C57 C58 C59 C60 4(3) . . . . ? C56 C55 C60 C59 3(2) . . . . ? S10 C55 C60 C59 -176.3(13) . . . . ? C58 C59 C60 C55 -4(3) . . . . ? C65 N1 C61 C62 -0.5(12) . . . . ? Ru1 N1 C61 C62 175.9(7) . . . . ? N1 C61 C62 C63 0.8(14) . . . . ? C61 C62 C63 C64 1.1(14) . . . . ? C62 C63 C64 C65 -3.2(13) . . . . ? C62 C63 C64 C71 179.3(9) . . . . ? C61 N1 C65 C64 -1.9(12) . . . . ? Ru1 N1 C65 C64 -178.9(7) . . . . ? C61 N1 C65 C70 178.5(8) . . . . ? Ru1 N1 C65 C70 1.6(9) . . . . ? C63 C64 C65 N1 3.8(13) . . . . ? C71 C64 C65 N1 -178.7(8) . . . . ? C63 C64 C65 C70 -176.7(8) . . . . ? C71 C64 C65 C70 0.8(13) . . . . ? C70 N2 C66 C67 -3.2(15) . . . . ? Ru1 N2 C66 C67 177.1(8) . . . . ? N2 C66 C67 C68 3.1(17) . . . . ? C66 C67 C68 C69 -1.0(17) . . . . ? C67 C68 C69 C70 -0.7(16) . . . . ? C67 C68 C69 C72 178.9(11) . . . . ? C66 N2 C70 C65 -178.7(8) . . . . ? Ru1 N2 C70 C65 0.9(10) . . . . ? C66 N2 C70 C69 1.4(14) . . . . ? Ru1 N2 C70 C69 -179.0(7) . . . . ? N1 C65 C70 N2 -1.7(12) . . . . ? C64 C65 C70 N2 178.7(8) . . . . ? N1 C65 C70 C69 178.2(8) . . . . ? C64 C65 C70 C69 -1.4(13) . . . . ? C68 C69 C70 N2 0.6(14) . . . . ? C72 C69 C70 N2 -179.1(9) . . . . ? C68 C69 C70 C65 -179.3(9) . . . . ? C72 C69 C70 C65 1.0(14) . . . . ? C65 C64 C71 C72 0.0(15) . . . . ? C63 C64 C71 C72 177.3(10) . . . . ? C64 C71 C72 C69 -0.3(17) . . . . ? C68 C69 C72 C71 -179.8(11) . . . . ? C70 C69 C72 C71 -0.3(16) . . . . ? C77 N3 C73 C74 0.5(13) . . . . ? Ru1 N3 C73 C74 174.0(6) . . . . ? N3 C73 C74 C75 -0.9(15) . . . . ? C73 C74 C75 C76 -0.3(15) . . . . ? C74 C75 C76 C77 1.6(15) . . . . ? C74 C75 C76 C83 -179.2(10) . . . . ? C73 N3 C77 C76 1.0(13) . . . . ? Ru1 N3 C77 C76 -173.5(7) . . . . ? C73 N3 C77 C82 176.1(8) . . . . ? Ru1 N3 C77 C82 1.7(10) . . . . ? C75 C76 C77 N3 -2.0(14) . . . . ? C83 C76 C77 N3 178.7(9) . . . . ? C75 C76 C77 C82 -177.1(9) . . . . ? C83 C76 C77 C82 3.7(14) . . . . ? C82 N4 C78 C79 0.3(14) . . . . ? Ru1 N4 C78 C79 -176.1(8) . . . . ? N4 C78 C79 C80 -0.9(18) . . . . ? C78 C79 C80 C81 1.5(18) . . . . ? C79 C80 C81 C82 -1.5(16) . . . . ? C79 C80 C81 C84 178.3(11) . . . . ? C78 N4 C82 C81 -0.4(14) . . . . ? Ru1 N4 C82 C81 176.5(8) . . . . ? C78 N4 C82 C77 179.3(8) . . . . ? Ru1 N4 C82 C77 -3.7(10) . . . . ? C80 C81 C82 N4 1.0(15) . . . . ? C84 C81 C82 N4 -178.8(9) . . . . ? C80 C81 C82 C77 -178.7(9) . . . . ? C84 C81 C82 C77 1.5(15) . . . . ? N3 C77 C82 N4 1.4(12) . . . . ? C76 C77 C82 N4 176.7(8) . . . . ? N3 C77 C82 C81 -178.9(8) . . . . ? C76 C77 C82 C81 -3.5(14) . . . . ? C77 C76 C83 C84 -1.8(17) . . . . ? C75 C76 C83 C84 179.0(11) . . . . ? C76 C83 C84 C81 -0.2(19) . . . . ? C82 C81 C84 C83 0.4(18) . . . . ? C80 C81 C84 C83 -179.4(12) . . . . ? C89 N5 C85 C86 0.6(13) . . . . ? Ru1 N5 C85 C86 -176.7(7) . . . . ? N5 C85 C86 C87 -1.3(16) . . . . ? C85 C86 C87 C88 2.5(16) . . . . ? C86 C87 C88 C89 -3.0(15) . . . . ? C86 C87 C88 C95 178.0(10) . . . . ? C85 N5 C89 C88 -1.2(12) . . . . ? Ru1 N5 C89 C88 176.5(7) . . . . ? C85 N5 C89 C94 -179.0(7) . . . . ? Ru1 N5 C89 C94 -1.3(9) . . . . ? C87 C88 C89 N5 2.4(14) . . . . ? C95 C88 C89 N5 -178.5(8) . . . . ? C87 C88 C89 C94 -180.0(8) . . . . ? C95 C88 C89 C94 -0.9(13) . . . . ? C94 N6 C90 C91 1.9(13) . . . . ? Ru1 N6 C90 C91 176.8(7) . . . . ? N6 C90 C91 C92 -1.7(15) . . . . ? C90 C91 C92 C93 0.8(15) . . . . ? C91 C92 C93 C94 -0.4(14) . . . . ? C91 C92 C93 C96 -178.8(9) . . . . ? C90 N6 C94 C93 -1.5(12) . . . . ? Ru1 N6 C94 C93 -177.1(6) . . . . ? C90 N6 C94 C89 178.7(7) . . . . ? Ru1 N6 C94 C89 3.1(9) . . . . ? C92 C93 C94 N6 0.7(12) . . . . ? C96 C93 C94 N6 179.3(8) . . . . ? C92 C93 C94 C89 -179.5(8) . . . . ? C96 C93 C94 C89 -0.9(12) . . . . ? N5 C89 C94 N6 -1.2(11) . . . . ? C88 C89 C94 N6 -179.0(8) . . . . ? N5 C89 C94 C93 179.0(7) . . . . ? C88 C89 C94 C93 1.1(12) . . . . ? C87 C88 C95 C96 179.4(10) . . . . ? C89 C88 C95 C96 0.4(15) . . . . ? C88 C95 C96 C93 -0.2(17) . . . . ? C92 C93 C96 C95 178.9(10) . . . . ? C94 C93 C96 C95 0.5(15) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.909 _refine_diff_density_min -0.789 _refine_diff_density_rms 0.117