# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_K6[1] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_analytical 'C36 H158 K6 N12 O62 Rh4 S12 Zn4' _chemical_formula_moiety 'C36 H60 K6 N12 O62 Rh4 S12 Zn4' _chemical_formula_sum 'C36 H60 K6 N12 O62 Rh4 S12 Zn4' _chemical_formula_weight 2945.40 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' Rh Rh -1.1178 0.9187 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P 21 3' _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_Int_Tables_number 198 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'z, x, y' 'y, z, x' '-z+1/2, -x, y+1/2' '-y, z+1/2, -x+1/2' 'z+1/2, -x+1/2, -y' '-y+1/2, -z, x+1/2' '-z, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x' _cell_length_a 22.9907(19) _cell_length_b 22.9907(19) _cell_length_c 22.9907(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12152.2(17) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 288 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.610 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5848 _exptl_absorpt_coefficient_mu 1.803 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.593 _exptl_absorpt_correction_T_max 0.702 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 121351 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_sigmaI/netI 0.0317 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 27.48 _reflns_number_total 9240 _reflns_number_gt 9141 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material ;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009) ; _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^)+(0.1095P)^2^+28.0411P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.006(19) _refine_ls_number_reflns 9240 _refine_ls_number_parameters 342 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0600 _refine_ls_wR_factor_ref 0.1710 _refine_ls_wR_factor_gt 0.1658 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_restrained_S_all 1.113 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.609571(19) 0.109571(19) 0.390429(19) 0.02284(17) Uani 1 3 d S . . Rh2 Rh 0.62574(2) 0.363499(19) 0.25369(2) 0.02556(13) Uani 1 1 d . . . Zn1 Zn 0.69547(3) 0.25245(3) 0.36056(3) 0.02216(15) Uani 1 1 d . . . Zn2 Zn 0.76166(3) 0.26166(3) 0.23834(3) 0.0234(2) Uani 1 3 d S . . S1 S 0.66901(6) 0.18189(7) 0.42950(6) 0.0242(3) Uani 1 1 d . . . S2 S 0.62093(7) 0.32021(7) 0.34557(7) 0.0269(3) Uani 1 1 d . . . S3 S 0.72699(7) 0.35756(6) 0.24520(8) 0.0288(3) Uani 1 1 d . . . S4 S 0.60721(7) 0.27916(6) 0.20027(7) 0.0276(3) Uani 1 1 d . . . O1 O 0.71240(17) 0.21240(17) 0.28760(17) 0.0194(13) Uani 1 3 d S . . O2 O 0.4819(4) 0.2318(5) 0.4929(5) 0.094(3) Uani 1 1 d . . . O3 O 0.5281(4) 0.2259(5) 0.5777(4) 0.084(3) Uani 1 1 d . . . O4 O 0.6774(6) 0.5208(5) 0.3766(5) 0.131(6) Uani 1 1 d . . . O5 O 0.6134(4) 0.5008(3) 0.4440(3) 0.0659(19) Uani 1 1 d . . . O6 O 0.6452(6) 0.4678(8) 0.0755(6) 0.163(8) Uani 1 1 d . . . O7 O 0.7396(4) 0.4793(5) 0.0847(5) 0.103(4) Uani 1 1 d . . . O8 O 0.4234(4) 0.3304(5) 0.2824(4) 0.082(3) Uani 1 1 d . A . O9 O 0.4047(4) 0.3323(6) 0.1846(5) 0.105(4) Uani 1 1 d . . . N1 N 0.5470(2) 0.1423(3) 0.4488(3) 0.0325(12) Uani 1 1 d . . . H1 H 0.5209 0.1648 0.4283 0.039 Uiso 1 1 calc R . . H1A H 0.5267 0.1116 0.4644 0.039 Uiso 1 1 calc R . . N2 N 0.6362(3) 0.4419(2) 0.3004(3) 0.0317(11) Uani 1 1 d . A . H2 H 0.6746 0.4529 0.2987 0.038 Uiso 1 1 calc R . . H2A H 0.6145 0.4705 0.2826 0.038 Uiso 1 1 calc R . . N3 N 0.6292(3) 0.4087(3) 0.1737(3) 0.0415(14) Uani 1 1 d . . . H3 H 0.6188 0.3840 0.1440 0.050 Uiso 1 1 calc R . . H3A H 0.6029 0.4389 0.1744 0.050 Uiso 1 1 calc R . . N4 N 0.5349(2) 0.3718(2) 0.2582(3) 0.0327(12) Uani 1 1 d . . . H4 H 0.5227 0.3605 0.2946 0.039 Uiso 1 1 calc R . . H4A H 0.5252 0.4103 0.2536 0.039 Uiso 1 1 calc R . . C1 C 0.6147(3) 0.2213(3) 0.4718(3) 0.0316(14) Uani 1 1 d . . . H1B H 0.6337 0.2427 0.5039 0.038 Uiso 1 1 calc R . . H1C H 0.5944 0.2498 0.4467 0.038 Uiso 1 1 calc R . . C2 C 0.5708(3) 0.1773(3) 0.4966(3) 0.0330(14) Uani 1 1 d . . . H2B H 0.5914 0.1510 0.5244 0.040 Uiso 1 1 calc R A . C3 C 0.5231(4) 0.2099(4) 0.5293(4) 0.050(2) Uani 1 1 d . . . C4 C 0.6453(4) 0.3832(3) 0.3872(3) 0.0388(15) Uani 1 1 d . A . H4B H 0.6334 0.3791 0.4284 0.047 Uiso 1 1 calc R . . H4C H 0.6883 0.3859 0.3858 0.047 Uiso 1 1 calc R . . C5 C 0.6187(3) 0.4378(3) 0.3616(3) 0.0364(15) Uani 1 1 d . . . H5 H 0.5753 0.4347 0.3637 0.044 Uiso 1 1 calc R A . C6 C 0.6384(4) 0.4922(4) 0.3964(4) 0.050(2) Uani 1 1 d . A . C7 C 0.7327(4) 0.3838(4) 0.1699(4) 0.0444(18) Uani 1 1 d . . . H7 H 0.7725 0.3983 0.1621 0.053 Uiso 1 1 calc R . . H7A H 0.7242 0.3518 0.1423 0.053 Uiso 1 1 calc R . . C8 C 0.6891(4) 0.4323(4) 0.1625(4) 0.0470(19) Uani 1 1 d . . . H8 H 0.6974 0.4625 0.1927 0.056 Uiso 1 1 calc R . . C9 C 0.6939(6) 0.4608(6) 0.1040(6) 0.083(4) Uani 1 1 d . . . C10 C 0.5287(3) 0.2766(3) 0.2131(4) 0.0410(17) Uani 1 1 d . . . H10 H 0.5098 0.2535 0.1820 0.049 Uiso 1 1 calc R . . H10A H 0.5209 0.2572 0.2507 0.049 Uiso 1 1 calc R . . C11 C 0.5034(3) 0.3368(3) 0.2139(4) 0.0409(17) Uani 1 1 d . . . H11 H 0.5089 0.3551 0.1748 0.049 Uiso 1 1 calc R . . C12 C 0.4379(4) 0.3344(4) 0.2279(5) 0.055(2) Uani 1 1 d . . . K1 K 0.38204(12) 0.38204(12) 0.38204(12) 0.0639(9) Uani 1 3 d S . . K2A K 0.5541(5) 0.4163(5) 0.5090(5) 0.170(4) Uiso 0.50 1 d P A 1 K3A K 0.6824(6) 0.5726(6) 0.5077(6) 0.212(5) Uiso 0.50 1 d P . 1 K4A K 0.6258(6) 0.2793(6) 0.6363(6) 0.202(5) Uiso 0.50 1 d P A 1 K5A K 0.7439(4) 0.2561(4) 0.7561(4) 0.150(5) Uiso 0.50 3 d SP A 1 O10 O 0.4701(6) 0.3449(7) 0.4530(7) 0.125(4) Uiso 1 1 d . A . O11 O 0.6578(6) 0.3635(6) 0.5476(6) 0.120(4) Uiso 1 1 d . . . O12 O 0.7524(7) 0.4367(7) 0.4979(7) 0.131(4) Uiso 1 1 d . . . O13 O 0.9062(8) 0.4083(8) 0.5635(8) 0.164(6) Uiso 1 1 d . . . O14 O 0.8342(8) 0.4361(8) 0.4074(8) 0.151(6) Uiso 1 1 d . . . O15 O 0.6547(16) 0.6738(17) 0.4725(16) 0.305(17) Uiso 1 1 d . . . O16 O 0.7311(18) 0.2118(19) 0.6281(19) 0.337(19) Uiso 1 1 d . . . O17 O 0.7518(15) 0.5134(15) 0.2760(14) 0.268(13) Uiso 1 1 d . . . O18 O 0.7541(13) 0.3643(13) 0.6763(14) 0.255(13) Uiso 1 1 d . . . O19 O 0.6158(11) 0.6158(11) 0.6158(11) 0.217(17) Uiso 1 3 d S . . O20 O 0.625(2) 0.371(3) 0.736(2) 0.48(3) Uiso 1 1 d . . . O21 O 0.9688(4) 0.5312(4) 0.4688(4) 0.073(4) Uiso 1 3 d S . . O22B O 0.5541(5) 0.4163(5) 0.5090(5) 0.170(4) Uiso 0.50 1 d P B 2 O23B O 0.6824(6) 0.5726(6) 0.5077(6) 0.212(5) Uiso 0.50 1 d P C 2 O24B O 0.6258(6) 0.2793(6) 0.6363(6) 0.202(5) Uiso 0.50 1 d P D 2 O25B O 0.7439(4) 0.2561(4) 0.7561(4) 0.150(5) Uiso 0.50 3 d SP E 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 Rh1 0.02284(17) 0.02284(17) 0.02284(17) 0.00201(15) 0.00201(15) -0.00201(15) Rh2 0.0265(2) 0.0196(2) 0.0306(2) 0.00030(17) -0.00389(18) 0.00397(16) Zn1 0.0210(3) 0.0232(3) 0.0223(3) -0.0025(2) 0.0000(2) 0.0010(2) Zn2 0.0234(2) 0.0234(2) 0.0234(2) 0.0005(2) 0.0005(2) -0.0005(2) S1 0.0221(6) 0.0271(7) 0.0234(6) -0.0024(5) 0.0018(5) -0.0004(5) S2 0.0258(7) 0.0244(7) 0.0306(7) -0.0008(5) -0.0021(6) 0.0057(5) S3 0.0281(7) 0.0221(6) 0.0362(8) 0.0013(6) 0.0011(6) 0.0007(5) S4 0.0332(8) 0.0213(6) 0.0283(7) -0.0003(5) -0.0049(6) 0.0029(6) O1 0.0194(13) 0.0194(13) 0.0194(13) -0.0008(14) -0.0008(14) 0.0008(14) O2 0.080(6) 0.110(8) 0.091(6) -0.004(6) 0.028(5) 0.032(5) O3 0.069(5) 0.114(7) 0.068(5) -0.050(5) 0.004(4) 0.028(5) O4 0.170(11) 0.114(8) 0.109(8) -0.062(7) 0.053(8) -0.096(9) O5 0.090(5) 0.048(4) 0.060(4) -0.018(3) 0.007(4) -0.010(4) O6 0.132(10) 0.220(16) 0.135(11) 0.136(12) -0.073(9) -0.088(11) O7 0.071(5) 0.108(7) 0.129(8) 0.080(7) -0.002(6) -0.019(5) O8 0.051(4) 0.122(8) 0.074(5) -0.006(5) 0.019(4) -0.014(5) O9 0.056(5) 0.172(11) 0.086(6) -0.013(7) -0.027(5) 0.016(6) N1 0.030(3) 0.036(3) 0.031(3) -0.003(2) 0.008(2) -0.001(2) N2 0.035(3) 0.022(2) 0.038(3) -0.003(2) -0.004(2) 0.006(2) N3 0.047(4) 0.033(3) 0.044(3) 0.015(3) -0.006(3) 0.002(3) N4 0.024(2) 0.028(3) 0.046(3) 0.000(2) -0.004(2) 0.007(2) C1 0.027(3) 0.032(3) 0.035(3) -0.006(3) 0.018(3) 0.006(2) C2 0.029(3) 0.039(3) 0.031(3) -0.004(3) 0.011(3) -0.002(3) C3 0.032(4) 0.069(6) 0.048(5) -0.017(4) 0.024(3) -0.004(4) C4 0.047(4) 0.033(3) 0.037(3) -0.009(3) -0.004(3) 0.009(3) C5 0.034(3) 0.027(3) 0.048(4) -0.009(3) -0.006(3) 0.011(3) C6 0.066(5) 0.036(4) 0.049(5) -0.018(3) 0.005(4) -0.004(4) C7 0.042(4) 0.047(4) 0.044(4) 0.019(3) 0.010(3) -0.001(3) C8 0.051(5) 0.033(4) 0.057(5) 0.020(3) 0.006(4) -0.001(3) C9 0.070(7) 0.089(9) 0.090(9) 0.053(8) 0.013(7) -0.008(6) C10 0.033(3) 0.032(3) 0.058(5) -0.010(3) -0.011(3) 0.000(3) C11 0.037(4) 0.033(4) 0.053(4) 0.000(3) -0.015(3) 0.005(3) C12 0.032(4) 0.053(5) 0.081(7) -0.017(4) -0.020(4) 0.011(3) K1 0.0639(9) 0.0639(9) 0.0639(9) 0.0053(11) 0.0053(11) 0.0053(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 Rh1 N1 2.107(5) 12_556 ? Rh1 N1 2.107(5) 11_645 ? Rh1 N1 2.107(5) . ? Rh1 S1 2.3321(15) 11_645 ? Rh1 S1 2.3321(15) . ? Rh1 S1 2.3321(15) 12_556 ? Rh2 N4 2.100(5) . ? Rh2 N2 2.111(5) . ? Rh2 N3 2.113(6) . ? Rh2 S4 2.3344(15) . ? Rh2 S2 2.3378(16) . ? Rh2 S3 2.3401(16) . ? Zn1 O1 1.953(2) . ? Zn1 S4 2.3308(16) 12_556 ? Zn1 S2 2.3416(16) . ? Zn1 S1 2.3480(16) . ? Zn2 O1 1.962(7) . ? Zn2 S3 2.3498(15) . ? Zn2 S3 2.3498(15) 11_645 ? Zn2 S3 2.3498(15) 12_556 ? S1 C1 1.824(6) . ? S2 C4 1.825(7) . ? S3 C7 1.839(8) . ? S4 C10 1.830(8) . ? S4 Zn1 2.3308(16) 11_645 ? O1 Zn1 1.953(2) 11_645 ? O1 Zn1 1.953(2) 12_556 ? O2 C3 1.360(15) . ? O3 C3 1.178(12) . ? O3 K4A 2.894(16) . ? O4 C6 1.202(14) . ? O4 K3A 3.242(17) . ? O4 K4A 3.42(2) 5 ? O5 C6 1.252(11) . ? O5 K3A 2.718(16) . ? O5 K2A 2.771(14) 5 ? O5 K2A 2.804(13) . ? O6 C9 1.307(17) . ? O7 C9 1.216(14) . ? O7 K3A 2.789(19) 2_664 ? O8 C12 1.298(15) . ? O8 K1 2.751(10) . ? O9 C12 1.256(13) . ? N1 C2 1.467(9) . ? N1 H1 0.9200 . ? N1 H1A 0.9200 . ? N2 C5 1.466(10) . ? N2 H2 0.9200 . ? N2 H2A 0.9200 . ? N3 C8 1.503(11) . ? N3 H3 0.9200 . ? N3 H3A 0.9200 . ? N4 C11 1.488(10) . ? N4 H4 0.9200 . ? N4 H4A 0.9200 . ? C1 C2 1.538(9) . ? C1 H1B 0.9900 . ? C1 H1C 0.9900 . ? C2 C3 1.526(10) . ? C2 H2B 1.0000 . ? C4 C5 1.515(10) . ? C4 H4B 0.9900 . ? C4 H4C 0.9900 . ? C5 C6 1.552(10) . ? C5 H5 1.0000 . ? C6 K3A 3.316(16) . ? C6 K2A 3.330(15) 5 ? C7 C8 1.510(12) . ? C7 H7 0.9900 . ? C7 H7A 0.9900 . ? C8 C9 1.500(14) . ? C8 H8 1.0000 . ? C10 C11 1.502(10) . ? C10 H10 0.9900 . ? C10 H10A 0.9900 . ? C11 C12 1.542(12) . ? C11 H11 1.0000 . ? K1 O10 2.737(15) . ? K1 O10 2.737(15) 5 ? K1 O10 2.738(15) 6 ? K1 O8 2.751(10) 6 ? K1 O8 2.751(10) 5 ? K2A O5 2.771(14) 6 ? K2A O11 2.821(18) . ? K2A O10 2.843(19) . ? K2A C6 3.330(15) 6 ? K3A O15 2.54(4) . ? K3A O7 2.789(19) 2_665 ? K3A O19 3.08(2) . ? K4A O16 2.88(4) . ? K4A O11 2.906(19) . ? K4A O20 3.11(6) . ? K4A O4 3.42(2) 6 ? K5A O18 3.10(3) 8_646 ? K5A O18 3.10(3) 7_665 ? K5A O18 3.10(3) . ? K5A O16 3.13(5) 8_646 ? K5A O16 3.13(5) 7_665 ? K5A O16 3.13(5) . ? O19 K3A 3.08(2) 5 ? O19 K3A 3.08(2) 6 ? 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 N1 Rh1 N1 92.1(2) 12_556 11_645 ? N1 Rh1 N1 92.1(2) 12_556 . ? N1 Rh1 N1 92.1(2) 11_645 . ? N1 Rh1 S1 176.26(18) 12_556 11_645 ? N1 Rh1 S1 84.26(17) 11_645 11_645 ? N1 Rh1 S1 88.94(18) . 11_645 ? N1 Rh1 S1 88.94(18) 12_556 . ? N1 Rh1 S1 176.27(18) 11_645 . ? N1 Rh1 S1 84.27(17) . . ? S1 Rh1 S1 94.73(5) 11_645 . ? N1 Rh1 S1 84.27(17) 12_556 12_556 ? N1 Rh1 S1 88.93(18) 11_645 12_556 ? N1 Rh1 S1 176.27(18) . 12_556 ? S1 Rh1 S1 94.73(5) 11_645 12_556 ? S1 Rh1 S1 94.74(5) . 12_556 ? N4 Rh2 N2 90.6(2) . . ? N4 Rh2 N3 92.1(3) . . ? N2 Rh2 N3 91.0(3) . . ? N4 Rh2 S4 85.42(17) . . ? N2 Rh2 S4 175.72(16) . . ? N3 Rh2 S4 87.6(2) . . ? N4 Rh2 S2 86.94(18) . . ? N2 Rh2 S2 84.79(17) . . ? N3 Rh2 S2 175.7(2) . . ? S4 Rh2 S2 96.49(6) . . ? N4 Rh2 S3 177.33(18) . . ? N2 Rh2 S3 88.81(17) . . ? N3 Rh2 S3 85.4(2) . . ? S4 Rh2 S3 95.11(6) . . ? S2 Rh2 S3 95.60(6) . . ? O1 Zn1 S4 109.18(15) . 12_556 ? O1 Zn1 S2 109.46(13) . . ? S4 Zn1 S2 109.92(6) 12_556 . ? O1 Zn1 S1 107.80(18) . . ? S4 Zn1 S1 108.76(6) 12_556 . ? S2 Zn1 S1 111.67(6) . . ? O1 Zn2 S3 107.89(5) . . ? O1 Zn2 S3 107.89(13) . 11_645 ? S3 Zn2 S3 111.00(4) . 11_645 ? O1 Zn2 S3 107.89(5) . 12_556 ? S3 Zn2 S3 111.01(4) . 12_556 ? S3 Zn2 S3 111.01(4) 11_645 12_556 ? C1 S1 Rh1 99.1(2) . . ? C1 S1 Zn1 101.2(2) . . ? Rh1 S1 Zn1 112.61(6) . . ? C4 S2 Rh2 97.0(3) . . ? C4 S2 Zn1 103.1(2) . . ? Rh2 S2 Zn1 112.44(7) . . ? C7 S3 Rh2 97.5(3) . . ? C7 S3 Zn2 102.7(3) . . ? Rh2 S3 Zn2 113.44(7) . . ? C10 S4 Zn1 102.2(3) . 11_645 ? C10 S4 Rh2 97.0(2) . . ? Zn1 S4 Rh2 112.48(6) 11_645 . ? Zn1 O1 Zn1 109.14(19) 11_645 . ? Zn1 O1 Zn1 109.14(19) 11_645 12_556 ? Zn1 O1 Zn1 109.14(19) . 12_556 ? Zn1 O1 Zn2 109.80(19) 11_645 . ? Zn1 O1 Zn2 109.80(19) . . ? Zn1 O1 Zn2 109.80(19) 12_556 . ? C3 O3 K4A 130.4(7) . . ? C6 O4 K3A 82.9(7) . . ? C6 O4 K4A 115.2(11) . 5 ? K3A O4 K4A 111.0(5) . 5 ? C6 O5 K3A 107.5(7) . . ? C6 O5 K2A 105.4(7) . 5 ? K3A O5 K2A 111.1(4) . 5 ? C6 O5 K2A 125.4(6) . . ? K3A O5 K2A 114.7(5) . . ? K2A O5 K2A 90.4(5) 5 . ? C9 O7 K3A 129.6(12) . 2_664 ? C12 O8 K1 149.5(8) . . ? C2 N1 Rh1 114.7(4) . . ? C2 N1 H1 108.6 . . ? Rh1 N1 H1 108.6 . . ? C2 N1 H1A 108.6 . . ? Rh1 N1 H1A 108.6 . . ? H1 N1 H1A 107.6 . . ? C5 N2 Rh2 113.7(4) . . ? C5 N2 H2 108.8 . . ? Rh2 N2 H2 108.8 . . ? C5 N2 H2A 108.8 . . ? Rh2 N2 H2A 108.8 . . ? H2 N2 H2A 107.7 . . ? C8 N3 Rh2 111.2(5) . . ? C8 N3 H3 109.4 . . ? Rh2 N3 H3 109.4 . . ? C8 N3 H3A 109.4 . . ? Rh2 N3 H3A 109.4 . . ? H3 N3 H3A 108.0 . . ? C11 N4 Rh2 113.6(5) . . ? C11 N4 H4 108.8 . . ? Rh2 N4 H4 108.8 . . ? C11 N4 H4A 108.8 . . ? Rh2 N4 H4A 108.8 . . ? H4 N4 H4A 107.7 . . ? C2 C1 S1 108.7(5) . . ? C2 C1 H1B 109.9 . . ? S1 C1 H1B 109.9 . . ? C2 C1 H1C 109.9 . . ? S1 C1 H1C 109.9 . . ? H1B C1 H1C 108.3 . . ? N1 C2 C3 111.7(6) . . ? N1 C2 C1 109.1(5) . . ? C3 C2 C1 109.3(6) . . ? N1 C2 H2B 108.9 . . ? C3 C2 H2B 108.9 . . ? C1 C2 H2B 108.9 . . ? O3 C3 O2 122.2(9) . . ? O3 C3 C2 123.3(9) . . ? O2 C3 C2 112.2(7) . . ? C5 C4 S2 109.2(5) . . ? C5 C4 H4B 109.8 . . ? S2 C4 H4B 109.8 . . ? C5 C4 H4C 109.8 . . ? S2 C4 H4C 109.8 . . ? H4B C4 H4C 108.3 . . ? N2 C5 C4 108.4(5) . . ? N2 C5 C6 111.3(6) . . ? C4 C5 C6 110.4(7) . . ? N2 C5 H5 108.9 . . ? C4 C5 H5 108.9 . . ? C6 C5 H5 108.9 . . ? O4 C6 O5 125.8(9) . . ? O4 C6 C5 117.7(8) . . ? O5 C6 C5 116.4(8) . . ? O4 C6 K3A 76.0(7) . . ? O5 C6 K3A 51.4(5) . . ? C5 C6 K3A 159.4(7) . . ? O4 C6 K2A 119.0(10) . 5 ? O5 C6 K2A 53.3(6) . 5 ? C5 C6 K2A 98.9(5) . 5 ? K3A C6 K2A 85.9(4) . 5 ? C8 C7 S3 107.5(6) . . ? C8 C7 H7 110.2 . . ? S3 C7 H7 110.2 . . ? C8 C7 H7A 110.2 . . ? S3 C7 H7A 110.2 . . ? H7 C7 H7A 108.5 . . ? C9 C8 N3 112.3(8) . . ? C9 C8 C7 111.9(9) . . ? N3 C8 C7 108.8(6) . . ? C9 C8 H8 107.9 . . ? N3 C8 H8 107.9 . . ? C7 C8 H8 107.9 . . ? O7 C9 O6 120.9(11) . . ? O7 C9 C8 122.9(12) . . ? O6 C9 C8 116.1(11) . . ? C11 C10 S4 110.7(6) . . ? C11 C10 H10 109.5 . . ? S4 C10 H10 109.5 . . ? C11 C10 H10A 109.5 . . ? S4 C10 H10A 109.5 . . ? H10 C10 H10A 108.1 . . ? N4 C11 C10 108.6(6) . . ? N4 C11 C12 110.6(7) . . ? C10 C11 C12 110.3(7) . . ? N4 C11 H11 109.1 . . ? C10 C11 H11 109.1 . . ? C12 C11 H11 109.1 . . ? O9 C12 O8 127.4(10) . . ? O9 C12 C11 115.4(10) . . ? O8 C12 C11 117.0(8) . . ? O10 K1 O10 88.6(5) . 5 ? O10 K1 O10 88.6(5) . 6 ? O10 K1 O10 88.6(5) 5 6 ? O10 K1 O8 96.1(4) . . ? O10 K1 O8 81.6(4) 5 . ? O10 K1 O8 169.0(4) 6 . ? O10 K1 O8 81.6(4) . 6 ? O10 K1 O8 169.0(4) 5 6 ? O10 K1 O8 96.1(4) 6 6 ? O8 K1 O8 94.5(3) . 6 ? O10 K1 O8 169.0(4) . 5 ? O10 K1 O8 96.1(4) 5 5 ? O10 K1 O8 81.6(4) 6 5 ? O8 K1 O8 94.5(3) . 5 ? O8 K1 O8 94.5(3) 6 5 ? O5 K2A O5 121.2(5) 6 . ? O5 K2A O11 101.5(5) 6 . ? O5 K2A O11 93.2(5) . . ? O5 K2A O10 103.0(5) 6 . ? O5 K2A O10 119.3(5) . . ? O11 K2A O10 117.9(6) . . ? O5 K2A C6 21.2(2) 6 6 ? O5 K2A C6 141.2(4) . 6 ? O11 K2A C6 91.2(4) . 6 ? O10 K2A C6 92.0(4) . 6 ? O15 K3A O5 103.8(9) . . ? O15 K3A O7 138.9(10) . 2_665 ? O5 K3A O7 117.2(6) . 2_665 ? O15 K3A O19 80.7(9) . . ? O5 K3A O19 109.9(9) . . ? O7 K3A O19 86.9(6) 2_665 . ? O15 K3A O4 91.8(9) . . ? O5 K3A O4 41.9(3) . . ? O7 K3A O4 117.1(6) 2_665 . ? O19 K3A O4 148.2(9) . . ? O15 K3A C6 100.8(9) . . ? O5 K3A C6 21.1(3) . . ? O7 K3A C6 116.6(5) 2_665 . ? O19 K3A C6 130.5(9) . . ? O4 K3A C6 21.1(3) . . ? O16 K4A O3 113.2(10) . . ? O16 K4A O11 95.7(10) . . ? O3 K4A O11 98.7(6) . . ? O16 K4A O20 114.6(15) . . ? O3 K4A O20 128.7(12) . . ? O11 K4A O20 94.0(11) . . ? O16 K4A O4 164.2(10) . 6 ? O3 K4A O4 81.9(4) . 6 ? O11 K4A O4 86.4(5) . 6 ? O20 K4A O4 49.5(11) . 6 ? O18 K5A O18 119.40(18) 8_646 7_665 ? O18 K5A O18 119.40(18) 8_646 . ? O18 K5A O18 119.40(18) 7_665 . ? O18 K5A O16 73.2(10) 8_646 8_646 ? O18 K5A O16 70.2(9) 7_665 8_646 ? O18 K5A O16 141.8(11) . 8_646 ? O18 K5A O16 141.8(11) 8_646 7_665 ? O18 K5A O16 73.2(10) 7_665 7_665 ? O18 K5A O16 70.2(9) . 7_665 ? O16 K5A O16 79.2(12) 8_646 7_665 ? O18 K5A O16 70.1(9) 8_646 . ? O18 K5A O16 141.8(11) 7_665 . ? O18 K5A O16 73.2(10) . . ? O16 K5A O16 79.2(12) 8_646 . ? O16 K5A O16 79.2(12) 7_665 . ? K1 O10 K2A 126.3(6) . . ? K2A O11 K4A 107.1(6) . . ? K4A O16 K5A 80.9(11) . . ? K3A O19 K3A 107.5(9) 5 6 ? K3A O19 K3A 107.5(8) 5 . ? K3A O19 K3A 107.5(8) 6 . ? 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 N1 Rh1 S1 C1 -101.7(3) 12_556 . . . ? N1 Rh1 S1 C1 -9.5(3) . . . . ? S1 Rh1 S1 C1 79.0(3) 11_645 . . . ? S1 Rh1 S1 C1 174.2(2) 12_556 . . . ? N1 Rh1 S1 Zn1 152.07(17) 12_556 . . . ? N1 Rh1 S1 Zn1 -115.70(18) . . . . ? S1 Rh1 S1 Zn1 -27.24(6) 11_645 . . . ? S1 Rh1 S1 Zn1 67.91(4) 12_556 . . . ? O1 Zn1 S1 C1 -145.4(3) . . . . ? S4 Zn1 S1 C1 96.3(2) 12_556 . . . ? S2 Zn1 S1 C1 -25.2(3) . . . . ? O1 Zn1 S1 Rh1 -40.55(10) . . . . ? S4 Zn1 S1 Rh1 -158.81(6) 12_556 . . . ? S2 Zn1 S1 Rh1 79.71(8) . . . . ? N4 Rh2 S2 C4 -102.5(3) . . . . ? N2 Rh2 S2 C4 -11.6(3) . . . . ? S4 Rh2 S2 C4 172.5(3) . . . . ? S3 Rh2 S2 C4 76.7(3) . . . . ? N4 Rh2 S2 Zn1 150.26(17) . . . . ? N2 Rh2 S2 Zn1 -118.88(17) . . . . ? S4 Rh2 S2 Zn1 65.23(8) . . . . ? S3 Rh2 S2 Zn1 -30.59(7) . . . . ? O1 Zn1 S2 C4 -138.5(3) . . . . ? S4 Zn1 S2 C4 -18.6(3) 12_556 . . . ? S1 Zn1 S2 C4 102.2(3) . . . . ? O1 Zn1 S2 Rh2 -35.2(2) . . . . ? S4 Zn1 S2 Rh2 84.69(8) 12_556 . . . ? S1 Zn1 S2 Rh2 -154.51(6) . . . . ? N2 Rh2 S3 C7 -101.3(3) . . . . ? N3 Rh2 S3 C7 -10.1(4) . . . . ? S4 Rh2 S3 C7 77.0(3) . . . . ? S2 Rh2 S3 C7 174.1(3) . . . . ? N2 Rh2 S3 Zn2 151.32(17) . . . . ? N3 Rh2 S3 Zn2 -117.5(2) . . . . ? S4 Rh2 S3 Zn2 -30.39(8) . . . . ? S2 Rh2 S3 Zn2 66.67(8) . . . . ? O1 Zn2 S3 C7 -139.6(3) . . . . ? S3 Zn2 S3 C7 -21.6(3) 11_645 . . . ? S3 Zn2 S3 C7 102.4(3) 12_556 . . . ? O1 Zn2 S3 Rh2 -35.48(8) . . . . ? S3 Zn2 S3 Rh2 82.53(12) 11_645 . . . ? S3 Zn2 S3 Rh2 -153.50(7) 12_556 . . . ? N4 Rh2 S4 C10 -9.3(3) . . . . ? N3 Rh2 S4 C10 -101.5(3) . . . . ? S2 Rh2 S4 C10 77.1(3) . . . . ? S3 Rh2 S4 C10 173.4(3) . . . . ? N4 Rh2 S4 Zn1 -115.63(19) . . . 11_645 ? N3 Rh2 S4 Zn1 152.1(2) . . . 11_645 ? S2 Rh2 S4 Zn1 -29.24(8) . . . 11_645 ? S3 Rh2 S4 Zn1 67.00(8) . . . 11_645 ? S4 Zn1 O1 Zn1 -161.11(19) 12_556 . . 11_645 ? S2 Zn1 O1 Zn1 -40.8(3) . . . 11_645 ? S1 Zn1 O1 Zn1 80.9(2) . . . 11_645 ? S4 Zn1 O1 Zn1 79.7(3) 12_556 . . 12_556 ? S2 Zn1 O1 Zn1 -159.95(17) . . . 12_556 ? S1 Zn1 O1 Zn1 -38.3(3) . . . 12_556 ? S4 Zn1 O1 Zn2 -40.71(7) 12_556 . . . ? S2 Zn1 O1 Zn2 79.65(8) . . . . ? S1 Zn1 O1 Zn2 -158.70(5) . . . . ? S3 Zn2 O1 Zn1 78.61(5) . . . 11_645 ? S3 Zn2 O1 Zn1 -41.38(5) 11_645 . . 11_645 ? S3 Zn2 O1 Zn1 -161.39(5) 12_556 . . 11_645 ? S3 Zn2 O1 Zn1 -41.39(5) . . . . ? S3 Zn2 O1 Zn1 -161.39(5) 11_645 . . . ? S3 Zn2 O1 Zn1 78.61(5) 12_556 . . . ? S3 Zn2 O1 Zn1 -161.39(5) . . . 12_556 ? S3 Zn2 O1 Zn1 78.61(5) 11_645 . . 12_556 ? S3 Zn2 O1 Zn1 -41.39(5) 12_556 . . 12_556 ? N1 Rh1 N1 C2 70.0(6) 12_556 . . . ? N1 Rh1 N1 C2 162.2(5) 11_645 . . . ? S1 Rh1 N1 C2 -113.6(5) 11_645 . . . ? S1 Rh1 N1 C2 -18.7(5) . . . . ? N4 Rh2 N2 C5 69.6(5) . . . . ? N3 Rh2 N2 C5 161.7(5) . . . . ? S2 Rh2 N2 C5 -17.3(4) . . . . ? S3 Rh2 N2 C5 -113.0(4) . . . . ? N4 Rh2 N3 C8 159.8(6) . . . . ? N2 Rh2 N3 C8 69.2(6) . . . . ? S4 Rh2 N3 C8 -114.9(5) . . . . ? S3 Rh2 N3 C8 -19.6(5) . . . . ? N2 Rh2 N4 C11 160.2(5) . . . . ? N3 Rh2 N4 C11 69.1(5) . . . . ? S4 Rh2 N4 C11 -18.3(5) . . . . ? S2 Rh2 N4 C11 -115.1(5) . . . . ? Rh1 S1 C1 C2 35.5(5) . . . . ? Zn1 S1 C1 C2 150.9(5) . . . . ? Rh1 N1 C2 C3 167.9(5) . . . . ? Rh1 N1 C2 C1 46.9(7) . . . . ? S1 C1 C2 N1 -54.4(7) . . . . ? S1 C1 C2 C3 -176.9(6) . . . . ? K4A O3 C3 O2 -120.4(10) . . . . ? K4A O3 C3 C2 41.6(16) . . . . ? N1 C2 C3 O3 156.4(10) . . . . ? C1 C2 C3 O3 -82.6(12) . . . . ? N1 C2 C3 O2 -40.0(11) . . . . ? C1 C2 C3 O2 80.9(10) . . . . ? Rh2 S2 C4 C5 39.4(5) . . . . ? Zn1 S2 C4 C5 154.4(5) . . . . ? Rh2 N2 C5 C4 47.3(7) . . . . ? Rh2 N2 C5 C6 168.8(5) . . . . ? S2 C4 C5 N2 -58.2(7) . . . . ? S2 C4 C5 C6 179.7(6) . . . . ? K3A O4 C6 O5 13.3(14) . . . . ? K4A O4 C6 O5 -96.6(13) 5 . . . ? K3A O4 C6 C5 -163.5(9) . . . . ? K4A O4 C6 C5 86.6(10) 5 . . . ? K4A O4 C6 K3A -109.9(6) 5 . . . ? K3A O4 C6 K2A 77.1(7) . . . 5 ? K4A O4 C6 K2A -32.8(9) 5 . . 5 ? K3A O5 C6 O4 -16.6(17) . . . . ? K2A O5 C6 O4 102.0(15) 5 . . . ? K2A O5 C6 O4 -156.2(13) . . . . ? K3A O5 C6 C5 160.2(7) . . . . ? K2A O5 C6 C5 -81.1(8) 5 . . . ? K2A O5 C6 C5 20.7(13) . . . . ? K2A O5 C6 K3A 118.6(6) 5 . . . ? K2A O5 C6 K3A -139.6(10) . . . . ? K3A O5 C6 K2A -118.6(6) . . . 5 ? K2A O5 C6 K2A 101.8(9) . . . 5 ? N2 C5 C6 O4 -20.9(15) . . . . ? C4 C5 C6 O4 99.4(14) . . . . ? N2 C5 C6 O5 161.9(8) . . . . ? C4 C5 C6 O5 -77.7(11) . . . . ? N2 C5 C6 K3A -149.3(16) . . . . ? C4 C5 C6 K3A -29(2) . . . . ? N2 C5 C6 K2A 108.6(5) . . . 5 ? C4 C5 C6 K2A -131.0(6) . . . 5 ? Rh2 S3 C7 C8 39.1(6) . . . . ? Zn2 S3 C7 C8 155.3(5) . . . . ? Rh2 N3 C8 C9 175.7(8) . . . . ? Rh2 N3 C8 C7 51.2(8) . . . . ? S3 C7 C8 C9 174.7(8) . . . . ? S3 C7 C8 N3 -60.6(8) . . . . ? K3A O7 C9 O6 -86.4(19) 2_664 . . . ? K3A O7 C9 C8 97.5(18) 2_664 . . . ? N3 C8 C9 O7 -175.0(14) . . . . ? C7 C8 C9 O7 -52.2(19) . . . . ? N3 C8 C9 O6 8.8(19) . . . . ? C7 C8 C9 O6 131.5(15) . . . . ? Zn1 S4 C10 C11 151.5(5) 11_645 . . . ? Rh2 S4 C10 C11 36.6(6) . . . . ? Rh2 N4 C11 C10 46.6(8) . . . . ? Rh2 N4 C11 C12 167.7(6) . . . . ? S4 C10 C11 N4 -55.6(8) . . . . ? S4 C10 C11 C12 -177.0(6) . . . . ? K1 O8 C12 O9 -82.0(18) . . . . ? K1 O8 C12 C11 103.5(13) . . . . ? N4 C11 C12 O9 147.0(10) . . . . ? C10 C11 C12 O9 -92.8(12) . . . . ? N4 C11 C12 O8 -37.8(12) . . . . ? C10 C11 C12 O8 82.3(11) . . . . ? C12 O8 K1 O10 -128.8(13) . . . . ? C12 O8 K1 O10 -41.1(13) . . . 5 ? C12 O8 K1 O10 -14(3) . . . 6 ? C12 O8 K1 O8 149.2(12) . . . 6 ? C12 O8 K1 O8 54.4(14) . . . 5 ? C12 O8 K1 K2A -102.9(13) . . . . ? C12 O8 K1 K2A -54.0(13) . . . 5 ? C12 O8 K1 K2A -77.5(14) . . . 6 ? C6 O5 K2A O5 -179.6(8) . . . 6 ? K3A O5 K2A O5 43.4(7) . . . 6 ? K2A O5 K2A O5 -70.2(6) 5 . . 6 ? C6 O5 K2A O11 75.0(10) . . . . ? K3A O5 K2A O11 -62.1(6) . . . . ? K2A O5 K2A O11 -175.7(4) 5 . . . ? C6 O5 K2A O10 -49.7(11) . . . . ? K3A O5 K2A O10 173.2(6) . . . . ? K2A O5 K2A O10 59.6(6) 5 . . . ? C6 O5 K2A C6 170.7(9) . . . 6 ? K3A O5 K2A C6 33.7(9) . . . 6 ? K2A O5 K2A C6 -79.9(8) 5 . . 6 ? C6 O5 K2A K2A -109.3(10) . . . 5 ? K3A O5 K2A K2A 113.6(5) . . . 5 ? C6 O5 K2A K2A -137.2(9) . . . 6 ? K3A O5 K2A K2A 85.7(4) . . . 6 ? K2A O5 K2A K2A -27.9(3) 5 . . 6 ? C6 O5 K2A K3A 156.2(9) . . . 6 ? K3A O5 K2A K3A 19.1(6) . . . 6 ? K2A O5 K2A K3A -94.5(4) 5 . . 6 ? C6 O5 K2A K4A 82.2(10) . . . . ? K3A O5 K2A K4A -54.9(7) . . . . ? K2A O5 K2A K4A -168.5(4) 5 . . . ? C6 O5 K2A K3A 137.1(12) . . . . ? K2A O5 K2A K3A -113.6(5) 5 . . . ? C6 O5 K2A K1 -69.5(9) . . . . ? K3A O5 K2A K1 153.4(4) . . . . ? K2A O5 K2A K1 39.8(4) 5 . . . ? C6 O5 K3A O15 84.4(12) . . . . ? K2A O5 K3A O15 -30.5(11) 5 . . . ? K2A O5 K3A O15 -131.2(10) . . . . ? C6 O5 K3A O7 -93.8(9) . . . 2_665 ? K2A O5 K3A O7 151.4(5) 5 . . 2_665 ? K2A O5 K3A O7 50.6(7) . . . 2_665 ? C6 O5 K3A O19 169.3(7) . . . . ? K2A O5 K3A O19 54.4(6) 5 . . . ? K2A O5 K3A O19 -46.3(6) . . . . ? C6 O5 K3A O4 7.4(7) . . . . ? K2A O5 K3A O4 -107.5(6) 5 . . . ? K2A O5 K3A O4 151.8(7) . . . . ? K2A O5 K3A C6 -114.9(8) 5 . . . ? K2A O5 K3A C6 144.4(9) . . . . ? C6 O4 K3A O15 -116.2(13) . . . . ? K4A O4 K3A O15 -1.8(10) 5 . . . ? C6 O4 K3A O5 -7.4(7) . . . . ? K4A O4 K3A O5 107.0(7) 5 . . . ? C6 O4 K3A O7 94.1(11) . . . 2_665 ? K4A O4 K3A O7 -151.5(6) 5 . . 2_665 ? C6 O4 K3A O19 -41.1(16) . . . . ? K4A O4 K3A O19 73.3(12) 5 . . . ? K4A O4 K3A C6 114.4(12) 5 . . . ? O4 C6 K3A O15 66.0(14) . . . . ? O5 C6 K3A O15 -100.2(12) . . . . ? C5 C6 K3A O15 -159.7(19) . . . . ? K2A C6 K3A O15 -55.3(10) 5 . . . ? O4 C6 K3A O5 166.2(14) . . . . ? C5 C6 K3A O5 -59.5(18) . . . . ? K2A C6 K3A O5 44.9(7) 5 . . . ? O4 C6 K3A O7 -96.7(11) . . . 2_665 ? O5 C6 K3A O7 97.1(9) . . . 2_665 ? C5 C6 K3A O7 38(2) . . . 2_665 ? K2A C6 K3A O7 142.0(6) 5 . . 2_665 ? O4 C6 K3A O19 152.9(11) . . . . ? O5 C6 K3A O19 -13.3(9) . . . . ? C5 C6 K3A O19 -73(2) . . . . ? K2A C6 K3A O19 31.6(7) 5 . . . ? O5 C6 K3A O4 -166.2(14) . . . . ? C5 C6 K3A O4 134(2) . . . . ? K2A C6 K3A O4 -121.3(11) 5 . . . ? C3 O3 K4A O16 -54.8(16) . . . . ? C3 O3 K4A O11 45.3(13) . . . . ? C3 O3 K4A O20 147.6(16) . . . . ? C3 O3 K4A O4 130.4(11) . . . 6 ? O10 K1 O10 K2A 32.8(6) 5 . . . ? O10 K1 O10 K2A -55.8(5) 6 . . . ? O8 K1 O10 K2A 114.2(7) . . . . ? O8 K1 O10 K2A -152.2(7) 6 . . . ? O8 K1 O10 K2A -83(2) 5 . . . ? O5 K2A O10 K1 88.9(7) 6 . . . ? O5 K2A O10 K1 -48.7(9) . . . . ? O11 K2A O10 K1 -160.4(6) . . . . ? C6 K2A O10 K1 107.3(7) 6 . . . ? O5 K2A O11 K4A 48.0(6) 6 . . . ? O5 K2A O11 K4A 170.7(5) . . . . ? O10 K2A O11 K4A -63.5(8) . . . . ? C6 K2A O11 K4A 29.3(6) 6 . . . ? O16 K4A O11 K2A 159.8(10) . . . . ? O3 K4A O11 K2A 45.2(6) . . . . ? O20 K4A O11 K2A -85.0(12) . . . . ? O4 K4A O11 K2A -36.0(5) 6 . . . ? O3 K4A O16 K5A -141.6(7) . . . . ? O11 K4A O16 K5A 116.3(8) . . . . ? O20 K4A O16 K5A 19.3(15) . . . . ? O4 K4A O16 K5A 19(4) 6 . . . ? O18 K5A O16 K4A 64.2(9) 8_646 . . . ? O18 K5A O16 K4A 176.9(10) 7_665 . . . ? O18 K5A O16 K4A -66.6(10) . . . . ? O16 K5A O16 K4A 140.2(15) 8_646 . . . ? O16 K5A O16 K4A -138.9(15) 7_665 . . . ? O15 K3A O19 K3A 41.1(12) . . . 5 ? O5 K3A O19 K3A -60.3(10) . . . 5 ? O7 K3A O19 K3A -178.2(10) 2_665 . . 5 ? O4 K3A O19 K3A -37.1(17) . . . 5 ? C6 K3A O19 K3A -55.3(11) . . . 5 ? O15 K3A O19 K3A 156.5(13) . . . 6 ? O5 K3A O19 K3A 55.2(10) . . . 6 ? O7 K3A O19 K3A -62.7(10) 2_665 . . 6 ? O4 K3A O19 K3A 78.4(10) . . . 6 ? C6 K3A O19 K3A 60.2(10) . . . 6 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2 O17 0.92 2.31 3.17(3) 155.8 . N2 H2A O3 0.92 2.04 2.943(9) 166.1 5 N3 H3 O14 0.92 2.25 3.17(2) 172.4 11_645 N3 H3A O3 0.92 2.44 3.220(12) 143.0 5 N4 H4A O2 0.92 1.87 2.777(11) 166.7 5 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.558 _refine_diff_density_min -1.216 _refine_diff_density_rms 0.216 _chemical_absolute_configuration rm _iucr_refine_instructions_details ; TITL REM Yadorkari-X generated CELL 0.71070 22.9907 22.9907 22.9907 90.0000 90.0000 90.0000 ZERR 4.0 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM 1/2+X, 1/2-Y, -Z SYMM -X, 1/2+Y, 1/2-Z SYMM +Z, +X, +Y SYMM +Y, +Z, +X SYMM 1/2-Z, -X, 1/2+Y SYMM -Y, 1/2+Z, 1/2-X SYMM 1/2+Z, 1/2-X, -Y SYMM 1/2-Y, -Z, 1/2+X SYMM -Z, 1/2+X, 1/2-Y SYMM 1/2+Y, 1/2-Z, -X REM SPGR P213 cubic SFAC C H N O Rh S Zn K UNIT 144 240 48 248 16 48 16 24 SIZE 0.30 0.30 0.25 TEMP -73.0 L.S. 20 FMAP 2 PLAN -50 ACTA CONF HTAB WPDB -1 BOND $H WGHT 0.109500 28.046700 EQIV $1 +Z, +X, +Y EQIV $2 1-Z, -1/2+X, 1/2-Y HTAB N2 O17 HTAB N2 O3_$1 HTAB N3 O14_$2 HTAB N3 O3_$1 HTAB N4 O2_$1 FVAR 0.225740 FVAR 0.000000 EXYZ K2A O22B EADP K2A O22B EXYZ K3A O23B EADP K3A O23B EXYZ K4A O24B EADP K4A O24B EXYZ K5A O25B EADP K5A O25B Rh1 5 0.609571 0.109571 0.390429 10.333330 0.022840 0.022840 = 0.022840 0.002010 0.002010 -0.002010 Rh2 5 0.625737 0.363499 0.253691 11.000000 0.026520 0.019590 = 0.030570 0.000300 -0.003890 0.003970 Zn1 7 0.695473 0.252447 0.360564 11.000000 0.020960 0.023190 = 0.022340 -0.002470 -0.000020 0.001040 Zn2 7 0.761657 0.261657 0.238344 10.333330 0.023350 0.023350 = 0.023350 0.000520 0.000520 -0.000520 S1 6 0.669007 0.181892 0.429496 11.000000 0.022120 0.027090 = 0.023400 -0.002450 0.001840 -0.000380 S2 6 0.620929 0.320207 0.345574 11.000000 0.025780 0.024420 = 0.030580 -0.000760 -0.002070 0.005690 S3 6 0.726992 0.357559 0.245204 11.000000 0.028110 0.022080 = 0.036170 0.001270 0.001120 0.000720 S4 6 0.607212 0.279160 0.200274 11.000000 0.033250 0.021340 = 0.028320 -0.000280 -0.004870 0.002910 O1 4 0.712396 0.212396 0.287604 10.333330 0.019410 0.019410 = 0.019410 -0.000800 -0.000800 0.000800 O2 4 0.481887 0.231762 0.492888 11.000000 0.080200 0.109650 = 0.090800 -0.003610 0.027630 0.031530 O3 4 0.528061 0.225947 0.577666 11.000000 0.068970 0.114080 = 0.068410 -0.049780 0.003830 0.027800 O4 4 0.677436 0.520837 0.376649 11.000000 0.169760 0.114290 = 0.109240 -0.061730 0.053450 -0.095780 O5 4 0.613447 0.500804 0.444013 11.000000 0.089960 0.048110 = 0.059680 -0.018180 0.007460 -0.010200 O6 4 0.645231 0.467826 0.075535 11.000000 0.131860 0.220340 = 0.135320 0.136030 -0.072540 -0.087680 O7 4 0.739557 0.479255 0.084717 11.000000 0.071340 0.107530 = 0.129440 0.080100 -0.002190 -0.018870 O8 4 0.423438 0.330394 0.282378 11.000000 0.051360 0.121990 = 0.074090 -0.005960 0.018680 -0.013980 O9 4 0.404678 0.332304 0.184569 11.000000 0.056220 0.172430 = 0.085730 -0.012650 -0.026630 0.016020 N1 3 0.546953 0.142342 0.448802 11.000000 0.030150 0.036050 = 0.031270 -0.003400 0.008440 -0.001150 AFIX 23 H1 2 0.520912 0.164772 0.428307 11.000000 -1.200000 H1A 2 0.526707 0.111551 0.464401 11.000000 -1.200000 AFIX 0 N2 3 0.636163 0.441887 0.300391 11.000000 0.035170 0.022170 = 0.037790 -0.002650 -0.004040 0.006210 AFIX 23 H2 2 0.674585 0.452933 0.298661 11.000000 -1.200000 H2A 2 0.614487 0.470465 0.282650 11.000000 -1.200000 AFIX 0 N3 3 0.629165 0.408725 0.173748 11.000000 0.047040 0.033190 = 0.044200 0.014570 -0.006420 0.002420 AFIX 23 H3 2 0.618842 0.383990 0.144035 11.000000 -1.200000 H3A 2 0.602894 0.438902 0.174416 11.000000 -1.200000 AFIX 0 N4 3 0.534903 0.371794 0.258244 11.000000 0.024340 0.027690 = 0.046110 0.000390 -0.004040 0.007290 AFIX 23 H4 2 0.522708 0.360504 0.294646 11.000000 -1.200000 H4A 2 0.525200 0.410334 0.253576 11.000000 -1.200000 AFIX 0 C1 1 0.614674 0.221285 0.471781 11.000000 0.027360 0.032330 = 0.035120 -0.006480 0.018240 0.005850 AFIX 23 H1B 2 0.633750 0.242690 0.503908 11.000000 -1.200000 H1C 2 0.594367 0.249787 0.446692 11.000000 -1.200000 AFIX 0 C2 1 0.570752 0.177322 0.496559 11.000000 0.029370 0.038910 = 0.030780 -0.003580 0.011020 -0.001680 AFIX 13 H2B 2 0.591380 0.150983 0.524356 11.000000 -1.200000 AFIX 0 C3 1 0.523094 0.209944 0.529267 11.000000 0.031590 0.069210 = 0.047910 -0.016650 0.023590 -0.004020 C4 1 0.645310 0.383237 0.387191 11.000000 0.046580 0.033110 = 0.036840 -0.008740 -0.004280 0.009250 AFIX 23 H4B 2 0.633360 0.379078 0.428350 11.000000 -1.200000 H4C 2 0.688265 0.385925 0.385814 11.000000 -1.200000 AFIX 0 C5 1 0.618667 0.437796 0.361582 11.000000 0.034110 0.026530 = 0.048420 -0.009190 -0.005830 0.010500 AFIX 13 H5 2 0.575335 0.434652 0.363679 11.000000 -1.200000 AFIX 0 C6 1 0.638376 0.492196 0.396375 11.000000 0.065850 0.035750 = 0.048690 -0.018200 0.004760 -0.004320 C7 1 0.732699 0.383802 0.169871 11.000000 0.041980 0.046710 = 0.044450 0.018870 0.010140 -0.001080 AFIX 23 H7 2 0.772510 0.398277 0.162136 11.000000 -1.200000 H7A 2 0.724186 0.351841 0.142298 11.000000 -1.200000 AFIX 0 C8 1 0.689075 0.432344 0.162508 11.000000 0.051030 0.033040 = 0.056910 0.020090 0.005760 -0.000900 AFIX 13 H8 2 0.697424 0.462488 0.192732 11.000000 -1.200000 AFIX 0 C9 1 0.693912 0.460783 0.104011 11.000000 0.070460 0.089130 = 0.089970 0.053070 0.012650 -0.007620 C10 1 0.528672 0.276553 0.213067 11.000000 0.032800 0.031610 = 0.058450 -0.010490 -0.011450 -0.000040 AFIX 23 H10 2 0.509805 0.253450 0.182009 11.000000 -1.200000 H10A 2 0.520875 0.257190 0.250730 11.000000 -1.200000 AFIX 0 C11 1 0.503390 0.336789 0.213861 11.000000 0.037250 0.032620 = 0.052980 0.000040 -0.014550 0.005050 AFIX 13 H11 2 0.508895 0.355061 0.174775 11.000000 -1.200000 AFIX 0 C12 1 0.437864 0.334362 0.227934 11.000000 0.032490 0.052580 = 0.080980 -0.016750 -0.020070 0.010650 K1 8 0.382038 0.382038 0.382038 10.333330 0.063930 0.063930 = 0.063930 0.005290 0.005290 0.005290 PART 1 K2A 8 0.554105 0.416334 0.508959 10.500000 0.169670 K3A 8 0.682396 0.572631 0.507721 10.500000 0.211870 K4A 8 0.625803 0.279315 0.636348 10.500000 0.201810 K5A 8 0.743920 0.256080 0.756080 10.166670 0.149980 PART 0 O10 4 0.470117 0.344883 0.453020 11.000000 0.125360 O11 4 0.657847 0.363459 0.547646 11.000000 0.119840 O12 4 0.752414 0.436733 0.497856 11.000000 0.131070 O13 4 0.906228 0.408298 0.563490 11.000000 0.163590 O14 4 0.834164 0.436068 0.407414 11.000000 0.150670 O15 4 0.654712 0.673805 0.472530 11.000000 0.304700 O16 4 0.731109 0.211759 0.628142 11.000000 0.337270 O17 4 0.751780 0.513353 0.276001 11.000000 0.267930 O18 4 0.754106 0.364278 0.676256 11.000000 0.254950 O19 4 0.615793 0.615793 0.615793 10.333330 0.216580 O20 4 0.625056 0.370683 0.736045 11.000000 0.476610 O21 4 0.968848 0.531153 0.468848 10.333330 0.073100 PART 2 O22B 4 0.554105 0.416334 0.508959 10.500000 0.169670 O23B 4 0.682396 0.572631 0.507721 10.500000 0.211870 O24B 4 0.625803 0.279315 0.636348 10.500000 0.201810 O25B 4 0.743920 0.256080 0.756080 10.166670 0.149980 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 ; _database_code_depnum_ccdc_archive 'CCDC 959563' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_3' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_analytical 'C60 H284 N24 O90 Rh8 S24 Zn8' _chemical_formula_moiety 'C60 H132 N24 O90 Rh8 S24 Zn8' _chemical_formula_sum 'C60 H132 N24 O90 Rh8 S24 Zn8' _chemical_formula_weight 4745.58 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 23.6018(3) _cell_length_b 26.1777(5) _cell_length_c 28.6623(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 17708.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 101081 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.780 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9456 _exptl_absorpt_coefficient_mu 2.162 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.478 _exptl_absorpt_correction_T_max 0.809 _exptl_absorpt_process_details ; ENTER TEXT OF LETTER ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 171339 _diffrn_reflns_av_R_equivalents 0.1011 _diffrn_reflns_av_sigmaI/netI 0.0924 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.47 _reflns_number_total 40349 _reflns_number_gt 31474 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)' _computing_publication_material ;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009) ; _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^)+(0.0556P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.009(8) _refine_ls_number_reflns 40349 _refine_ls_number_parameters 1965 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0796 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1254 _refine_ls_wR_factor_gt 0.1147 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.39823(2) 0.43556(2) 0.24955(2) 0.02107(12) Uani 1 1 d . . . Rh2 Rh 0.56855(2) 0.40777(2) 0.437070(19) 0.02184(12) Uani 1 1 d . . . Rh3 Rh 0.55660(2) 0.22294(2) 0.277815(19) 0.02144(12) Uani 1 1 d . . . Rh4 Rh 0.33179(2) 0.26768(2) 0.419905(19) 0.02139(12) Uani 1 1 d . . . Zn1 Zn 0.52429(3) 0.36471(3) 0.30959(3) 0.02266(18) Uani 1 1 d . . . Zn2 Zn 0.42103(3) 0.38664(3) 0.37867(3) 0.02274(18) Uani 1 1 d . . . Zn3 Zn 0.41302(3) 0.29667(3) 0.30209(3) 0.02223(18) Uani 1 1 d . . . Zn4 Zn 0.49202(3) 0.28464(3) 0.39153(3) 0.02170(18) Uani 1 1 d . . . S1 S 0.49401(7) 0.43848(7) 0.26983(6) 0.0243(4) Uani 1 1 d . . . S2 S 0.36288(7) 0.42953(7) 0.32543(6) 0.0226(4) Uani 1 1 d . . . S3 S 0.39866(7) 0.34780(7) 0.23510(6) 0.0222(4) Uani 1 1 d . . . S4 S 0.59753(7) 0.38026(7) 0.36321(6) 0.0242(4) Uani 1 1 d . . . S5 S 0.48631(7) 0.44570(7) 0.40857(7) 0.0250(4) Uani 1 1 d . . . S6 S 0.52466(7) 0.33091(7) 0.45617(6) 0.0227(4) Uani 1 1 d . . . S7 S 0.55878(7) 0.30737(7) 0.25270(6) 0.0241(4) Uani 1 1 d . . . S8 S 0.45785(7) 0.21984(7) 0.28055(6) 0.0240(4) Uani 1 1 d . . . S9 S 0.56901(7) 0.24317(7) 0.35656(6) 0.0224(4) Uani 1 1 d . . . S10 S 0.36444(8) 0.35017(7) 0.43690(6) 0.0248(4) Uani 1 1 d . . . S11 S 0.32674(7) 0.27809(8) 0.33866(6) 0.0255(4) Uani 1 1 d . . . S12 S 0.42121(7) 0.22892(7) 0.41849(6) 0.0232(4) Uani 1 1 d . . . O1 O 0.46222(19) 0.33346(19) 0.34571(16) 0.0236(11) Uani 1 1 d . . . O2 O 0.4810(2) 0.4028(2) 0.10685(19) 0.0444(15) Uani 1 1 d . . . O3 O 0.5542(2) 0.4561(2) 0.1108(2) 0.0459(16) Uani 1 1 d . . . O4A O 0.3644(10) 0.6173(4) 0.2745(5) 0.056(7) Uani 0.57(3) 1 d P A 1 O4B O 0.4088(12) 0.6082(7) 0.2964(8) 0.062(10) Uani 0.43(3) 1 d P A 2 O5 O 0.3402(3) 0.6029(2) 0.3477(2) 0.0442(15) Uani 1 1 d . A . O6 O 0.2031(2) 0.3998(3) 0.2176(2) 0.0461(16) Uani 1 1 d . . . O7 O 0.2219(2) 0.3593(2) 0.1522(2) 0.0423(15) Uani 1 1 d . . . O8 O 0.6601(3) 0.5590(2) 0.3753(2) 0.0467(16) Uani 1 1 d . . . O9 O 0.7292(3) 0.5109(3) 0.3460(2) 0.0517(17) Uani 1 1 d . . . O10 O 0.4796(3) 0.4675(2) 0.5769(2) 0.0515(17) Uani 1 1 d . . . O11 O 0.4652(3) 0.5455(3) 0.5462(2) 0.0584(19) Uani 1 1 d . . . O12 O 0.7271(2) 0.3171(2) 0.5062(2) 0.0434(16) Uani 1 1 d . . . O13 O 0.6678(2) 0.2752(3) 0.5532(2) 0.0467(16) Uani 1 1 d . . . O14 O 0.7553(2) 0.2509(3) 0.2775(2) 0.0529(17) Uani 1 1 d . . . O15 O 0.7540(2) 0.3092(3) 0.2215(2) 0.0461(16) Uani 1 1 d . . . O16 O 0.5215(3) 0.2103(3) 0.1154(2) 0.0552(18) Uani 1 1 d . . . O17 O 0.4316(3) 0.1848(3) 0.1242(2) 0.064(2) Uani 1 1 d . . . O18 O 0.5926(2) 0.0527(2) 0.33374(19) 0.0368(14) Uani 1 1 d . . . O19 O 0.6171(3) 0.0820(2) 0.40427(19) 0.0412(15) Uani 1 1 d . . . O20 O 0.1529(2) 0.3551(3) 0.4198(2) 0.0513(17) Uani 1 1 d . . . O21 O 0.1868(3) 0.4222(3) 0.4575(3) 0.066(2) Uani 1 1 d . . . O22 O 0.2568(2) 0.1021(2) 0.3826(2) 0.0412(15) Uani 1 1 d . . . O23 O 0.2513(3) 0.1212(3) 0.3065(2) 0.0529(17) Uani 1 1 d . . . O24 O 0.3390(3) 0.2203(3) 0.5829(2) 0.059(2) Uani 1 1 d . . . O25 O 0.4263(3) 0.1911(3) 0.5744(2) 0.0518(17) Uani 1 1 d . . . N1 N 0.4269(2) 0.4463(2) 0.1809(2) 0.0252(13) Uani 1 1 d . . . H1 H 0.4174 0.4177 0.1638 0.030 Uiso 1 1 calc R . . H1A H 0.4075 0.4734 0.1682 0.030 Uiso 1 1 calc R . . N2 N 0.3932(2) 0.5147(2) 0.2603(2) 0.0254(14) Uani 1 1 d . . . H2 H 0.4291 0.5271 0.2654 0.031 Uiso 1 1 calc R . . H2A H 0.3797 0.5297 0.2335 0.031 Uiso 1 1 calc R . . N3 N 0.3138(2) 0.4324(2) 0.22732(19) 0.0214(13) Uani 1 1 d . . . H3 H 0.2905 0.4324 0.2531 0.026 Uiso 1 1 calc R . . H3A H 0.3058 0.4613 0.2103 0.026 Uiso 1 1 calc R . . N4 N 0.6131(2) 0.4753(2) 0.4209(2) 0.0255(14) Uani 1 1 d . . . H4 H 0.5878 0.5001 0.4119 0.031 Uiso 1 1 calc R . . H4A H 0.6316 0.4867 0.4472 0.031 Uiso 1 1 calc R . . N5 N 0.5440(3) 0.4378(2) 0.5015(2) 0.0293(15) Uani 1 1 d . . . H5 H 0.5270 0.4124 0.5188 0.035 Uiso 1 1 calc R . . H5A H 0.5757 0.4484 0.5174 0.035 Uiso 1 1 calc R . . N6 N 0.6418(2) 0.3752(3) 0.4675(2) 0.0279(15) Uani 1 1 d . . . H6 H 0.6655 0.3635 0.4443 0.033 Uiso 1 1 calc R . . H6A H 0.6609 0.3997 0.4842 0.033 Uiso 1 1 calc R . . N7 N 0.6460(2) 0.2248(2) 0.2686(2) 0.0268(14) Uani 1 1 d . . . H7 H 0.6630 0.2253 0.2975 0.032 Uiso 1 1 calc R . . H7A H 0.6571 0.1952 0.2538 0.032 Uiso 1 1 calc R . . N8 N 0.5473(3) 0.2002(3) 0.20762(19) 0.0284(14) Uani 1 1 d . . . H8 H 0.5611 0.2258 0.1887 0.034 Uiso 1 1 calc R . . H8A H 0.5691 0.1716 0.2026 0.034 Uiso 1 1 calc R . . N9 N 0.5618(2) 0.1466(2) 0.30013(19) 0.0233(13) Uani 1 1 d . . . H9 H 0.5258 0.1334 0.3032 0.028 Uiso 1 1 calc R . . H9A H 0.5805 0.1276 0.2780 0.028 Uiso 1 1 calc R . . N10 N 0.2507(2) 0.3011(2) 0.4240(2) 0.0264(14) Uani 1 1 d . . . H10 H 0.2365 0.3047 0.3943 0.032 Uiso 1 1 calc R . . H10A H 0.2270 0.2793 0.4399 0.032 Uiso 1 1 calc R . . N11 N 0.2959(2) 0.1954(2) 0.4079(2) 0.0254(14) Uani 1 1 d . . . H11 H 0.3229 0.1708 0.4137 0.031 Uiso 1 1 calc R . . H11A H 0.2667 0.1905 0.4287 0.031 Uiso 1 1 calc R . . N12 N 0.3321(2) 0.2512(2) 0.49129(18) 0.0213(13) Uani 1 1 d . . . H12 H 0.3385 0.2810 0.5076 0.026 Uiso 1 1 calc R . . H12A H 0.2970 0.2392 0.4997 0.026 Uiso 1 1 calc R . . C1 C 0.5222(3) 0.4268(3) 0.2111(3) 0.0330(18) Uani 1 1 d . . . H1B H 0.5624 0.4374 0.2099 0.040 Uiso 1 1 calc R . . H1C H 0.5203 0.3898 0.2041 0.040 Uiso 1 1 calc R . . C2 C 0.4892(3) 0.4559(3) 0.1748(2) 0.0251(16) Uani 1 1 d . . . H2B H 0.4969 0.4932 0.1783 0.030 Uiso 1 1 calc R . . C3 C 0.5098(3) 0.4377(3) 0.1259(3) 0.0344(19) Uani 1 1 d . . . C4 C 0.3724(3) 0.4967(3) 0.3415(3) 0.0276(17) Uani 1 1 d . . . H4B H 0.3481 0.5051 0.3686 0.033 Uiso 1 1 calc R . . H4C H 0.4123 0.5030 0.3503 0.033 Uiso 1 1 calc R . . C5 C 0.3563(3) 0.5301(3) 0.3000(2) 0.0257(17) Uani 1 1 d . A . H5B H 0.3162 0.5221 0.2914 0.031 Uiso 1 1 calc R . . C6 C 0.3597(4) 0.5869(3) 0.3111(3) 0.047(2) Uani 1 1 d . . . C7 C 0.3228(3) 0.3397(3) 0.2227(3) 0.0285(17) Uani 1 1 d . . . H7B H 0.3170 0.3093 0.2027 0.034 Uiso 1 1 calc R . . H7C H 0.3017 0.3344 0.2522 0.034 Uiso 1 1 calc R . . C8 C 0.3010(3) 0.3864(3) 0.1983(3) 0.0265(17) Uani 1 1 d . . . H8B H 0.3214 0.3899 0.1679 0.032 Uiso 1 1 calc R . . C9 C 0.2368(3) 0.3815(3) 0.1882(3) 0.0299(18) Uani 1 1 d . . . C10 C 0.6255(3) 0.4412(3) 0.3421(3) 0.0299(18) Uani 1 1 d . . . H10B H 0.6530 0.4354 0.3166 0.036 Uiso 1 1 calc R . . H10C H 0.5944 0.4629 0.3301 0.036 Uiso 1 1 calc R . . C11 C 0.6545(3) 0.4669(3) 0.3834(3) 0.0263(17) Uani 1 1 d . . . H11B H 0.6846 0.4434 0.3954 0.032 Uiso 1 1 calc R . . C12 C 0.6832(4) 0.5171(3) 0.3670(3) 0.037(2) Uani 1 1 d . . . C13 C 0.4559(3) 0.4649(3) 0.4653(3) 0.036(2) Uani 1 1 d . . . H13 H 0.4288 0.4933 0.4610 0.043 Uiso 1 1 calc R . . H13A H 0.4355 0.4357 0.4796 0.043 Uiso 1 1 calc R . . C14 C 0.5040(3) 0.4816(3) 0.4967(3) 0.0302(17) Uani 1 1 d . . . H14 H 0.5243 0.5107 0.4815 0.036 Uiso 1 1 calc R . . C15 C 0.4805(4) 0.4995(4) 0.5440(3) 0.043(2) Uani 1 1 d . . . C16 C 0.5895(3) 0.2958(3) 0.4722(3) 0.0278(17) Uani 1 1 d . . . H16 H 0.5800 0.2660 0.4921 0.033 Uiso 1 1 calc R . . H16A H 0.6092 0.2834 0.4439 0.033 Uiso 1 1 calc R . . C17 C 0.6267(3) 0.3326(3) 0.4985(3) 0.0236(16) Uani 1 1 d . . . H17 H 0.6038 0.3469 0.5248 0.028 Uiso 1 1 calc R . . C18 C 0.6792(3) 0.3054(3) 0.5201(3) 0.0312(18) Uani 1 1 d . . . C19 C 0.6356(3) 0.3170(3) 0.2578(3) 0.0287(17) Uani 1 1 d . . . H19 H 0.6474 0.3465 0.2385 0.034 Uiso 1 1 calc R . . H19A H 0.6456 0.3243 0.2907 0.034 Uiso 1 1 calc R . . C20 C 0.6664(3) 0.2688(3) 0.2414(2) 0.0244(16) Uani 1 1 d . . . H20 H 0.6579 0.2630 0.2077 0.029 Uiso 1 1 calc R . . C21 C 0.7312(3) 0.2767(3) 0.2477(3) 0.0334(19) Uani 1 1 d . . . C22 C 0.4461(3) 0.2233(3) 0.2174(3) 0.0339(19) Uani 1 1 d . . . H22 H 0.4068 0.2128 0.2101 0.041 Uiso 1 1 calc R . . H22A H 0.4515 0.2588 0.2065 0.041 Uiso 1 1 calc R . . C23 C 0.4871(3) 0.1886(3) 0.1932(2) 0.0293(17) Uani 1 1 d . . . H23 H 0.4782 0.1525 0.2019 0.035 Uiso 1 1 calc R . . C24 C 0.4808(5) 0.1944(3) 0.1393(3) 0.045(2) Uani 1 1 d . . . C25 C 0.5659(3) 0.1782(3) 0.3795(2) 0.0251(16) Uani 1 1 d . . . H25 H 0.5861 0.1765 0.4097 0.030 Uiso 1 1 calc R . . H25A H 0.5259 0.1683 0.3849 0.030 Uiso 1 1 calc R . . C26 C 0.5923(3) 0.1424(3) 0.3458(2) 0.0257(16) Uani 1 1 d . . . H26 H 0.6313 0.1559 0.3400 0.031 Uiso 1 1 calc R . . C27 C 0.6002(3) 0.0880(3) 0.3620(2) 0.0254(16) Uani 1 1 d . . . C28 C 0.2970(3) 0.3838(3) 0.4280(3) 0.0265(17) Uani 1 1 d . . . H28 H 0.2978 0.4171 0.4442 0.032 Uiso 1 1 calc R . . H28A H 0.2909 0.3900 0.3943 0.032 Uiso 1 1 calc R . . C29 C 0.2496(3) 0.3512(3) 0.4471(3) 0.0279(17) Uani 1 1 d . . . H29 H 0.2566 0.3459 0.4812 0.034 Uiso 1 1 calc R . . C30 C 0.1918(3) 0.3786(3) 0.4415(3) 0.034(2) Uani 1 1 d . . . C31 C 0.3153(3) 0.2107(3) 0.3248(3) 0.0334(19) Uani 1 1 d . . . H31 H 0.3000 0.2074 0.2927 0.040 Uiso 1 1 calc R . . H31A H 0.3516 0.1919 0.3264 0.040 Uiso 1 1 calc R . . C32 C 0.2738(3) 0.1885(3) 0.3594(2) 0.0265(17) Uani 1 1 d . . . H32 H 0.2379 0.2086 0.3569 0.032 Uiso 1 1 calc R . . C33 C 0.2590(3) 0.1321(3) 0.3490(3) 0.0334(19) Uani 1 1 d . . . C34 C 0.4316(3) 0.2265(3) 0.4822(3) 0.0304(18) Uani 1 1 d . . . H34 H 0.4607 0.2007 0.4901 0.036 Uiso 1 1 calc R . . H34A H 0.4448 0.2602 0.4937 0.036 Uiso 1 1 calc R . . C35 C 0.3758(3) 0.2128(3) 0.5053(2) 0.0253(16) Uani 1 1 d . . . H35 H 0.3636 0.1788 0.4930 0.030 Uiso 1 1 calc R . . C36 C 0.3809(3) 0.2083(3) 0.5591(3) 0.0323(18) Uani 1 1 d . . . Rh5 Rh 0.32065(2) 0.86053(2) 0.67673(2) 0.02404(13) Uani 1 1 d . . . Rh6 Rh 0.52751(2) 1.00970(2) 0.59716(2) 0.02617(13) Uani 1 1 d . . . Rh7 Rh 0.47918(2) 0.77863(2) 0.50216(2) 0.02432(13) Uani 1 1 d . . . Rh8 Rh 0.59522(2) 0.80102(2) 0.71456(2) 0.02628(13) Uani 1 1 d . B . Zn5 Zn 0.42871(3) 0.89322(3) 0.57826(3) 0.02512(19) Uani 1 1 d . . . Zn6 Zn 0.48018(3) 0.90256(3) 0.68161(3) 0.02546(19) Uani 1 1 d . . . Zn7 Zn 0.45778(3) 0.79179(3) 0.63689(3) 0.02520(19) Uani 1 1 d . . . Zn8 Zn 0.55573(3) 0.86126(3) 0.59447(3) 0.02530(19) Uani 1 1 d . . . S13 S 0.34894(8) 0.91820(8) 0.61956(7) 0.0279(4) Uani 1 1 d . . . S14 S 0.40065(8) 0.87301(8) 0.72387(7) 0.0278(4) Uani 1 1 d . . . S15 S 0.35888(7) 0.78605(8) 0.64336(7) 0.0271(4) Uani 1 1 d . . . S16 S 0.46568(8) 0.96859(8) 0.54559(7) 0.0297(4) Uani 1 1 d . . . S17 S 0.47403(8) 0.98928(8) 0.66366(7) 0.0302(4) Uani 1 1 d . . . S18 S 0.59295(8) 0.94278(8) 0.60393(7) 0.0280(4) Uani 1 1 d . . . S19 S 0.40353(8) 0.83172(8) 0.52283(7) 0.0273(4) Uani 1 1 d . . . S20 S 0.49245(8) 0.74137(8) 0.57579(6) 0.0275(4) Uani 1 1 d . . . S21 S 0.54838(8) 0.84054(8) 0.51506(7) 0.0282(4) Uani 1 1 d . . . S22 S 0.56652(8) 0.88622(8) 0.71910(7) 0.0312(4) Uani 1 1 d . B . S23 S 0.50364(7) 0.76799(8) 0.70700(7) 0.0288(4) Uani 1 1 d . B . S24 S 0.61410(8) 0.80294(8) 0.63413(7) 0.0299(4) Uani 1 1 d . B . N13 N 0.2490(2) 0.8542(3) 0.6343(2) 0.0301(15) Uani 1 1 d . . . H13B H 0.2322 0.8230 0.6394 0.036 Uiso 1 1 calc R . . H13C H 0.2234 0.8791 0.6425 0.036 Uiso 1 1 calc R . . N14 N 0.2865(2) 0.9223(2) 0.7128(2) 0.0292(15) Uani 1 1 d . . . H14A H 0.2629 0.9402 0.6932 0.035 Uiso 1 1 calc R . . H14B H 0.2650 0.9103 0.7372 0.035 Uiso 1 1 calc R . . N15 N 0.2861(3) 0.8108(3) 0.7266(2) 0.0334(16) Uani 1 1 d . . . H15 H 0.3033 0.8169 0.7549 0.040 Uiso 1 1 calc R . . H15A H 0.2482 0.8180 0.7299 0.040 Uiso 1 1 calc R . . N16 N 0.4730(3) 1.0733(3) 0.5893(2) 0.0349(16) Uani 1 1 d . . . H16B H 0.4540 1.0784 0.6170 0.042 Uiso 1 1 calc R . . H16C H 0.4947 1.1019 0.5838 0.042 Uiso 1 1 calc R . . N17 N 0.5802(3) 1.0492(3) 0.6443(2) 0.0357(16) Uani 1 1 d . . . H17A H 0.6169 1.0479 0.6337 0.043 Uiso 1 1 calc R . . H17B H 0.5694 1.0829 0.6452 0.043 Uiso 1 1 calc R . . N18 N 0.5752(2) 1.0294(2) 0.5386(2) 0.0288(15) Uani 1 1 d . . . H18 H 0.5524 1.0464 0.5177 0.035 Uiso 1 1 calc R . . H18A H 0.6038 1.0513 0.5475 0.035 Uiso 1 1 calc R . . N19 N 0.4669(2) 0.8083(2) 0.43479(19) 0.0261(14) Uani 1 1 d . . . H19B H 0.4944 0.8324 0.4289 0.031 Uiso 1 1 calc R . . H19C H 0.4712 0.7824 0.4134 0.031 Uiso 1 1 calc R . . N20 N 0.4198(3) 0.7185(2) 0.4916(2) 0.0303(15) Uani 1 1 d . . . H20A H 0.3911 0.7299 0.4726 0.036 Uiso 1 1 calc R . . H20B H 0.4375 0.6918 0.4767 0.036 Uiso 1 1 calc R . . N21 N 0.5461(2) 0.7327(2) 0.4775(2) 0.0284(14) Uani 1 1 d . . . H21 H 0.5555 0.7091 0.5000 0.034 Uiso 1 1 calc R . . H21A H 0.5343 0.7152 0.4514 0.034 Uiso 1 1 calc R . . N22 N 0.5837(3) 0.8011(3) 0.7870(2) 0.0334(16) Uani 1 1 d . . . H22B H 0.5716 0.7693 0.7965 0.040 Uiso 0.66(2) 1 calc PR B 1 H22C H 0.6178 0.8077 0.8014 0.040 Uiso 0.66(2) 1 calc PR B 1 H22D H 0.5506 0.7842 0.7939 0.040 Uiso 0.34(2) 1 calc PR B 2 H22E H 0.6130 0.7832 0.8006 0.040 Uiso 0.34(2) 1 calc PR B 2 N23 N 0.6203(2) 0.7244(3) 0.7151(2) 0.0316(15) Uani 1 1 d . . . H23A H 0.6371 0.7171 0.6869 0.038 Uiso 0.66(2) 1 calc PR B 1 H23B H 0.6474 0.7203 0.7378 0.038 Uiso 0.66(2) 1 calc PR B 1 H23C H 0.6553 0.7212 0.7011 0.038 Uiso 0.34(2) 1 calc PR B 2 H23D H 0.6233 0.7130 0.7453 0.038 Uiso 0.34(2) 1 calc PR B 2 N24 N 0.6798(3) 0.8276(3) 0.7220(2) 0.0356(16) Uani 1 1 d . . . H24 H 0.6794 0.8620 0.7284 0.043 Uiso 1 1 calc R B . H24A H 0.6966 0.8112 0.7468 0.043 Uiso 1 1 calc R . . O26 O 0.48061(18) 0.86239(19) 0.62303(16) 0.0224(10) Uani 1 1 d . . . C37 C 0.2916(3) 0.9095(3) 0.5766(3) 0.0349(19) Uani 1 1 d . . . H37 H 0.2636 0.9375 0.5799 0.042 Uiso 1 1 calc R . . H37A H 0.3075 0.9111 0.5446 0.042 Uiso 1 1 calc R . . C38 C 0.2630(3) 0.8594(3) 0.5837(3) 0.0355(19) Uani 1 1 d . . . H38 H 0.2883 0.8312 0.5738 0.043 Uiso 1 1 calc R . . H38A H 0.2279 0.8577 0.5648 0.043 Uiso 1 1 calc R . . C39 C 0.3747(3) 0.9269(3) 0.7583(3) 0.0341(19) Uani 1 1 d . . . H39 H 0.3575 0.9140 0.7875 0.041 Uiso 1 1 calc R . . H39A H 0.4069 0.9493 0.7667 0.041 Uiso 1 1 calc R . . C40 C 0.3312(3) 0.9574(3) 0.7313(3) 0.0321(18) Uani 1 1 d . . . H40 H 0.3137 0.9832 0.7520 0.039 Uiso 1 1 calc R . . H40A H 0.3498 0.9755 0.7052 0.039 Uiso 1 1 calc R . . C41 C 0.3502(3) 0.7452(3) 0.6959(3) 0.037(2) Uani 1 1 d . . . H41 H 0.3533 0.7087 0.6874 0.045 Uiso 1 1 calc R . . H41A H 0.3797 0.7533 0.7193 0.045 Uiso 1 1 calc R . . C42 C 0.2925(4) 0.7565(3) 0.7151(3) 0.039(2) Uani 1 1 d . . . H42 H 0.2635 0.7467 0.6918 0.047 Uiso 1 1 calc R . . H42A H 0.2862 0.7358 0.7435 0.047 Uiso 1 1 calc R . . C43 C 0.4072(3) 1.0143(3) 0.5511(3) 0.044(2) Uani 1 1 d . . . H43 H 0.3808 1.0104 0.5245 0.052 Uiso 1 1 calc R . . H43A H 0.3859 1.0077 0.5803 0.052 Uiso 1 1 calc R . . C44 C 0.4314(3) 1.0683(3) 0.5517(3) 0.042(2) Uani 1 1 d . . . H44 H 0.4497 1.0758 0.5214 0.050 Uiso 1 1 calc R . . H44A H 0.4004 1.0932 0.5565 0.050 Uiso 1 1 calc R . . C45 C 0.5164(4) 1.0239(4) 0.7073(3) 0.046(2) Uani 1 1 d . . . H45 H 0.5004 1.0585 0.7120 0.055 Uiso 1 1 calc R . . H45A H 0.5147 1.0055 0.7375 0.055 Uiso 1 1 calc R . . C46 C 0.5780(4) 1.0282(4) 0.6913(3) 0.045(2) Uani 1 1 d . . . H46 H 0.5992 1.0507 0.7130 0.054 Uiso 1 1 calc R . . H46A H 0.5960 0.9940 0.6918 0.054 Uiso 1 1 calc R . . C47 C 0.6350(3) 0.9535(3) 0.5508(3) 0.037(2) Uani 1 1 d . . . H47 H 0.6699 0.9726 0.5587 0.044 Uiso 1 1 calc R . . H47A H 0.6464 0.9202 0.5373 0.044 Uiso 1 1 calc R . . C48 C 0.6006(3) 0.9835(3) 0.5150(3) 0.037(2) Uani 1 1 d . . . H48 H 0.6254 0.9945 0.4890 0.044 Uiso 1 1 calc R . . H48A H 0.5702 0.9616 0.5020 0.044 Uiso 1 1 calc R . . C49 C 0.3991(4) 0.8679(3) 0.4682(3) 0.0368(19) Uani 1 1 d . . . H49 H 0.3609 0.8832 0.4650 0.044 Uiso 1 1 calc R . . H49A H 0.4274 0.8958 0.4683 0.044 Uiso 1 1 calc R . . C50 C 0.4105(3) 0.8321(3) 0.4281(3) 0.0304(18) Uani 1 1 d . . . H50 H 0.3809 0.8053 0.4269 0.037 Uiso 1 1 calc R . . H50A H 0.4096 0.8512 0.3983 0.037 Uiso 1 1 calc R . . C51 C 0.4428(4) 0.6870(3) 0.5709(3) 0.041(2) Uani 1 1 d . . . H51 H 0.4635 0.6563 0.5599 0.049 Uiso 1 1 calc R . . H51A H 0.4263 0.6793 0.6018 0.049 Uiso 1 1 calc R . . C52 C 0.3954(3) 0.7002(3) 0.5363(3) 0.037(2) Uani 1 1 d . . . H52 H 0.3718 0.6695 0.5306 0.045 Uiso 1 1 calc R . . H52A H 0.3708 0.7270 0.5498 0.045 Uiso 1 1 calc R . . C53 C 0.6100(3) 0.7994(4) 0.5063(3) 0.041(2) Uani 1 1 d . . . H53 H 0.6439 0.8203 0.4993 0.049 Uiso 1 1 calc R . . H53A H 0.6176 0.7793 0.5349 0.049 Uiso 1 1 calc R . . C54 C 0.5974(3) 0.7636(3) 0.4656(3) 0.0333(19) Uani 1 1 d . . . H54 H 0.5904 0.7837 0.4369 0.040 Uiso 1 1 calc R . . H54A H 0.6301 0.7408 0.4600 0.040 Uiso 1 1 calc R . . C55 C 0.5530(5) 0.8899(4) 0.7819(3) 0.058(3) Uani 1 1 d . . . H55 H 0.5867 0.9044 0.7977 0.070 Uiso 0.66(2) 1 calc PR B 1 H55A H 0.5207 0.9132 0.7876 0.070 Uiso 0.66(2) 1 calc PR B 1 H55B H 0.5654 0.9237 0.7936 0.070 Uiso 0.34(2) 1 calc PR B 2 H55C H 0.5117 0.8869 0.7876 0.070 Uiso 0.34(2) 1 calc PR B 2 C56A C 0.5406(6) 0.8411(5) 0.8016(5) 0.036(4) Uani 0.66(2) 1 d P B 1 H56A H 0.5024 0.8301 0.7915 0.043 Uiso 0.66(2) 1 calc PR B 1 H56B H 0.5403 0.8439 0.8361 0.043 Uiso 0.66(2) 1 calc PR B 1 C56B C 0.5816(19) 0.8511(12) 0.8072(10) 0.057(11) Uani 0.34(2) 1 d P B 2 H56C H 0.5633 0.8481 0.8382 0.069 Uiso 0.34(2) 1 calc PR B 2 H56D H 0.6210 0.8626 0.8125 0.069 Uiso 0.34(2) 1 calc PR B 2 C57 C 0.5231(3) 0.7013(3) 0.6964(4) 0.046(2) Uani 1 1 d . . . H57 H 0.4911 0.6789 0.7053 0.055 Uiso 0.66(2) 1 calc PR B 1 H57A H 0.5304 0.6964 0.6627 0.055 Uiso 0.66(2) 1 calc PR B 1 H57B H 0.5105 0.6806 0.7233 0.055 Uiso 0.34(2) 1 calc PR B 2 H57C H 0.5022 0.6891 0.6686 0.055 Uiso 0.34(2) 1 calc PR B 2 C58A C 0.5744(4) 0.6864(5) 0.7234(5) 0.029(3) Uani 0.66(2) 1 d P B 1 H58A H 0.5872 0.6520 0.7135 0.035 Uiso 0.66(2) 1 calc PR B 1 H58B H 0.5653 0.6850 0.7570 0.035 Uiso 0.66(2) 1 calc PR B 1 C58B C 0.5782(9) 0.6930(10) 0.6896(10) 0.032(7) Uani 0.34(2) 1 d P B 2 H58C H 0.5857 0.6972 0.6558 0.038 Uiso 0.34(2) 1 calc PR B 2 H58D H 0.5857 0.6568 0.6973 0.038 Uiso 0.34(2) 1 calc PR B 2 C59 C 0.6821(3) 0.8371(3) 0.6366(3) 0.0346(19) Uani 1 1 d . . . H59 H 0.7043 0.8304 0.6079 0.041 Uiso 1 1 calc R B . H59A H 0.6755 0.8743 0.6391 0.041 Uiso 1 1 calc R . . C60 C 0.7139(3) 0.8182(4) 0.6788(3) 0.040(2) Uani 1 1 d . B . H60 H 0.7216 0.7811 0.6756 0.048 Uiso 1 1 calc R . . H60A H 0.7507 0.8361 0.6812 0.048 Uiso 1 1 calc R . . O27 O 0.5299(2) 0.0976(3) 0.4655(2) 0.0487(16) Uani 1 1 d . . . O28 O 0.6823(3) 0.9975(2) 0.4108(2) 0.0495(16) Uani 1 1 d . . . O29 O 0.5162(2) 0.7207(3) 0.8446(2) 0.0487(16) Uani 1 1 d . . . O30 O 0.6509(2) 0.7060(3) 0.8228(2) 0.0455(16) Uani 1 1 d . . . O31 O 0.1733(2) 0.7637(2) 0.6401(2) 0.0455(15) Uani 1 1 d . . . O32 O 0.0869(2) 0.3807(3) 0.2092(2) 0.0552(18) Uani 1 1 d . . . O33 O 0.4820(3) 0.5808(3) 0.6378(2) 0.0526(17) Uani 1 1 d . . . O34 O 0.6564(3) 0.4230(3) 0.5685(2) 0.0567(18) Uani 1 1 d . . . O35 O 0.3023(3) 0.7365(3) 0.4506(2) 0.0506(17) Uani 1 1 d . . . O36 O 0.3416(3) 0.0908(3) 0.4491(2) 0.065(2) Uani 1 1 d . . . O37 O 0.6420(3) 0.2045(3) 0.1308(2) 0.0534(17) Uani 1 1 d . . . O38 O 0.6042(3) 0.6154(3) 0.4409(3) 0.065(2) Uani 1 1 d . . . O39 O 0.2931(3) 0.3210(3) 0.0857(2) 0.0487(16) Uani 1 1 d . . . O40 O 0.4419(3) 0.6501(3) 0.8033(2) 0.0559(18) Uani 1 1 d . . . O41 O 0.1629(3) 0.5041(3) 0.2077(2) 0.0584(19) Uani 1 1 d . . . O42 O 0.3660(3) 0.4015(3) 0.0824(3) 0.0603(19) Uani 1 1 d . . . O43 O 0.0462(3) 0.3449(3) 0.4543(3) 0.0578(18) Uani 1 1 d . . . O44 O 0.2131(3) 0.3857(3) 0.3121(2) 0.0610(19) Uani 1 1 d . . . O45 O 0.4424(3) 0.0564(3) 0.4133(3) 0.067(2) Uani 1 1 d . . . O46 O 0.7122(3) 0.9399(3) 0.7196(3) 0.063(2) Uani 1 1 d . . . O47 O 0.4908(3) 0.6160(3) 0.4794(2) 0.0567(18) Uani 1 1 d . . . O48 O 0.1529(3) 0.2960(3) 0.3401(2) 0.0555(18) Uani 1 1 d . . . O49 O 0.2422(3) 0.8310(3) 0.4498(3) 0.068(2) Uani 1 1 d . . . O50 O 0.2745(3) 0.5193(3) 0.1766(3) 0.067(2) Uani 1 1 d . . . O51 O 0.5558(3) 0.2588(3) 0.5827(2) 0.069(2) Uani 1 1 d . . . O52 O 0.6215(3) 0.5230(3) 0.5412(3) 0.074(2) Uani 1 1 d . . . O53 O 0.5893(3) 0.6020(3) 0.6033(3) 0.074(2) Uani 1 1 d . . . O54 O 0.1629(3) 0.8608(3) 0.7142(3) 0.079(2) Uani 1 1 d . . . O55 O 0.2864(3) 0.0993(3) 0.5310(3) 0.065(2) Uani 1 1 d . . . O56 O 0.6264(3) 0.6619(3) 0.5295(2) 0.062(2) Uani 1 1 d . . . O57 O 0.3778(3) 0.3288(3) 0.5654(3) 0.070(2) Uani 1 1 d . . . O58 O 0.6067(3) 0.6042(3) 0.8240(3) 0.074(2) Uani 1 1 d . . . O59 O 0.3820(3) 0.4849(3) 0.6235(3) 0.073(2) Uani 1 1 d . . . O60 O 0.7169(3) 0.4849(3) 0.4750(2) 0.069(2) Uani 1 1 d . . . O61 O 0.5389(4) 0.4943(3) 0.6741(3) 0.081(2) Uani 1 1 d . . . O62 O 0.7413(4) 0.5624(3) 0.5385(3) 0.077(2) Uani 1 1 d . . . O63 O 0.2493(3) 0.6580(3) 0.4964(3) 0.079(2) Uani 1 1 d . . . O64 O 0.7483(3) 0.5030(3) 0.6278(4) 0.108(4) Uani 1 1 d . . . O65 O 0.4925(3) 0.3545(3) 0.5739(2) 0.082(3) Uani 1 1 d . . . O66 O 0.2533(3) 0.4770(3) 0.5162(3) 0.082(3) Uani 1 1 d . . . O67 O 0.3751(4) 0.8029(3) 0.8177(3) 0.083(3) Uani 1 1 d . . . O68 O 0.7298(3) 0.3258(4) 0.3965(3) 0.091(3) Uani 1 1 d . . . O69 O 0.2102(3) 0.4821(4) 0.3505(3) 0.083(3) Uani 1 1 d . . . O70 O 0.3497(3) 0.5833(3) 0.5943(3) 0.088(3) Uani 1 1 d . . . O71 O 0.7965(4) 0.4280(4) 0.3718(3) 0.097(3) Uani 1 1 d . . . O72 O 0.5755(4) 0.3896(4) 0.6344(3) 0.094(3) Uani 1 1 d . . . O73 O 0.3132(4) 0.5678(4) 0.5025(3) 0.109(3) Uani 1 1 d . . . O74 O 0.2670(4) 0.5526(5) 0.4073(4) 0.140(5) Uani 1 1 d . . . O75 O 0.3958(5) 0.5827(5) 0.4354(5) 0.151(5) Uani 1 1 d . . . O76 O 0.6596(4) 0.4361(4) 0.1423(4) 0.115(4) Uani 1 1 d . . . O77 O 0.4476(4) 0.0906(4) 0.3211(4) 0.109(4) Uani 1 1 d . . . O78 O 0.7127(4) 0.2208(5) 0.3748(4) 0.136(4) Uani 1 1 d . . . O79 O 0.6618(5) 0.5561(5) 0.6655(3) 0.159(6) Uani 1 1 d . . . O80 O 0.3131(4) 0.4130(4) 0.5794(5) 0.136(5) Uani 1 1 d . . . O81 O 0.3432(6) 0.0581(5) 0.2754(5) 0.161(5) Uani 1 1 d . . . O82 O 0.7198(5) 0.3490(4) 0.1395(3) 0.130(4) Uani 1 1 d . . . O83 O 0.6954(6) 0.8370(5) 0.8369(4) 0.154(5) Uani 1 1 d . . . O84 O 0.6835(5) 0.4598(5) 0.2369(4) 0.145(5) Uani 1 1 d . . . O85 O 0.7908(9) 0.4033(6) 0.2495(7) 0.293(12) Uani 1 1 d U . . O86 O 0.5010(9) 0.5699(6) 0.2649(6) 0.234(9) Uani 1 1 d . . . O87 O 0.7015(7) 0.1495(6) 0.4398(5) 0.225(9) Uani 1 1 d . . . O88 O 0.5383(7) 0.5592(6) 0.3505(8) 0.261(11) Uani 1 1 d . . . O89 O 0.5980(8) 0.5632(7) 0.7333(7) 0.237(8) Uani 1 1 d . . . O90A O 0.2760(11) 0.6177(10) 0.2010(10) 0.103(8) Uani 0.57(3) 1 d P A 1 O90B O 0.2945(11) 0.6171(9) 0.2277(10) 0.068(8) Uani 0.43(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 Rh1 0.0189(3) 0.0247(3) 0.0196(3) 0.0012(2) 0.0014(2) 0.0002(2) Rh2 0.0190(3) 0.0263(3) 0.0202(3) -0.0009(2) -0.0015(2) -0.0010(2) Rh3 0.0196(3) 0.0263(3) 0.0184(3) -0.0006(2) 0.0012(2) 0.0022(2) Rh4 0.0163(3) 0.0284(3) 0.0195(3) 0.0014(2) 0.0016(2) 0.0004(2) Zn1 0.0185(4) 0.0282(5) 0.0212(4) -0.0002(4) 0.0006(3) -0.0007(3) Zn2 0.0198(4) 0.0272(5) 0.0213(4) 0.0007(4) 0.0012(4) 0.0008(3) Zn3 0.0183(4) 0.0284(5) 0.0200(4) 0.0009(3) -0.0006(3) -0.0014(3) Zn4 0.0183(4) 0.0273(5) 0.0195(4) 0.0000(3) -0.0003(3) 0.0011(3) S1 0.0220(9) 0.0271(10) 0.0238(9) 0.0013(8) 0.0011(8) 0.0004(7) S2 0.0210(8) 0.0280(10) 0.0187(9) 0.0049(8) 0.0009(8) 0.0005(7) S3 0.0210(8) 0.0274(10) 0.0183(9) 0.0006(7) -0.0016(7) 0.0002(7) S4 0.0210(8) 0.0293(10) 0.0223(9) -0.0018(8) -0.0004(8) -0.0014(7) S5 0.0200(8) 0.0280(10) 0.0270(10) -0.0012(8) 0.0002(8) 0.0012(7) S6 0.0197(8) 0.0271(10) 0.0213(9) 0.0004(7) -0.0032(8) -0.0017(7) S7 0.0216(9) 0.0290(10) 0.0215(9) -0.0008(8) 0.0022(8) 0.0016(7) S8 0.0203(8) 0.0265(10) 0.0253(9) 0.0007(8) -0.0019(8) 0.0006(7) S9 0.0219(9) 0.0279(10) 0.0175(8) -0.0023(7) -0.0002(7) 0.0029(7) S10 0.0245(9) 0.0290(11) 0.0210(9) -0.0002(8) 0.0032(8) 0.0008(7) S11 0.0193(8) 0.0383(11) 0.0189(9) 0.0048(8) 0.0006(7) -0.0011(8) S12 0.0176(8) 0.0275(10) 0.0246(9) 0.0009(8) 0.0009(8) 0.0000(7) O1 0.019(2) 0.035(3) 0.017(2) 0.003(2) 0.004(2) 0.000(2) O2 0.046(3) 0.057(4) 0.030(3) -0.014(3) 0.006(3) 0.007(3) O3 0.034(3) 0.063(4) 0.041(4) 0.008(3) 0.025(3) 0.000(3) O4A 0.101(16) 0.014(6) 0.054(9) 0.007(5) 0.038(10) -0.007(6) O4B 0.09(2) 0.041(10) 0.056(13) -0.020(9) 0.040(14) -0.028(11) O5 0.058(4) 0.035(4) 0.040(4) -0.008(3) 0.010(3) -0.001(3) O6 0.029(3) 0.058(4) 0.051(4) -0.013(3) 0.004(3) 0.000(3) O7 0.034(3) 0.053(4) 0.040(4) -0.007(3) -0.007(3) 0.001(3) O8 0.048(4) 0.030(4) 0.063(4) 0.009(3) 0.005(3) 0.000(3) O9 0.040(3) 0.045(4) 0.070(5) 0.007(3) 0.015(3) -0.006(3) O10 0.069(4) 0.046(4) 0.039(4) 0.000(3) 0.018(3) 0.004(3) O11 0.086(5) 0.038(4) 0.051(4) -0.005(3) 0.018(4) 0.018(4) O12 0.022(3) 0.053(4) 0.055(4) 0.018(3) -0.005(3) 0.003(3) O13 0.029(3) 0.066(5) 0.045(4) 0.029(3) -0.002(3) 0.006(3) O14 0.035(3) 0.070(5) 0.053(4) 0.012(4) -0.015(3) -0.001(3) O15 0.024(3) 0.058(4) 0.056(4) 0.009(3) 0.012(3) -0.004(3) O16 0.093(5) 0.052(4) 0.021(3) 0.010(3) 0.006(3) 0.010(4) O17 0.065(5) 0.084(6) 0.042(4) -0.028(4) -0.028(4) 0.023(4) O18 0.055(4) 0.023(3) 0.032(3) -0.006(2) -0.007(3) 0.001(3) O19 0.062(4) 0.035(4) 0.027(3) 0.004(3) -0.004(3) 0.012(3) O20 0.027(3) 0.066(5) 0.061(4) -0.011(4) -0.001(3) 0.012(3) O21 0.036(4) 0.061(5) 0.100(6) -0.023(4) -0.007(4) 0.019(3) O22 0.051(4) 0.038(4) 0.034(3) 0.004(3) -0.006(3) -0.012(3) O23 0.068(4) 0.053(4) 0.037(4) -0.004(3) -0.010(3) -0.014(3) O24 0.047(4) 0.107(6) 0.023(3) 0.008(4) 0.009(3) 0.020(4) O25 0.049(4) 0.071(5) 0.035(3) 0.006(3) -0.002(3) 0.019(3) N1 0.028(3) 0.023(3) 0.025(3) 0.003(3) 0.000(3) -0.002(3) N2 0.027(3) 0.030(4) 0.020(3) -0.001(3) 0.003(3) 0.007(3) N3 0.019(3) 0.029(4) 0.016(3) 0.004(3) -0.003(3) 0.005(2) N4 0.029(3) 0.030(4) 0.018(3) 0.001(3) 0.001(3) -0.003(3) N5 0.026(3) 0.038(4) 0.023(3) -0.005(3) 0.003(3) 0.000(3) N6 0.013(3) 0.042(4) 0.029(3) 0.004(3) -0.004(3) -0.001(3) N7 0.027(3) 0.029(4) 0.024(3) 0.003(3) 0.008(3) 0.005(3) N8 0.036(3) 0.039(4) 0.010(3) -0.003(3) -0.001(3) 0.009(3) N9 0.023(3) 0.033(4) 0.014(3) 0.001(3) 0.000(3) 0.001(3) N10 0.015(3) 0.040(4) 0.025(3) 0.008(3) 0.007(3) 0.005(3) N11 0.017(3) 0.039(4) 0.020(3) -0.001(3) 0.002(3) 0.001(3) N12 0.019(3) 0.032(4) 0.013(3) 0.004(3) -0.001(2) -0.002(2) C1 0.025(4) 0.041(5) 0.032(4) 0.008(4) 0.008(4) 0.003(3) C2 0.017(3) 0.035(5) 0.024(4) 0.006(3) 0.002(3) 0.002(3) C3 0.039(5) 0.031(5) 0.033(5) -0.002(4) 0.007(4) 0.012(4) C4 0.034(4) 0.027(4) 0.022(4) 0.002(3) 0.004(3) 0.010(3) C5 0.025(4) 0.034(5) 0.018(4) -0.001(3) 0.013(3) 0.000(3) C6 0.070(6) 0.029(5) 0.043(6) 0.003(4) 0.028(5) 0.006(4) C7 0.031(4) 0.029(4) 0.025(4) -0.001(3) 0.001(4) -0.007(3) C8 0.026(4) 0.036(5) 0.018(4) 0.001(3) 0.003(3) 0.004(3) C9 0.029(4) 0.030(5) 0.031(5) 0.008(4) -0.001(4) -0.002(3) C10 0.026(4) 0.037(5) 0.027(4) 0.006(4) -0.003(3) -0.007(3) C11 0.020(3) 0.036(5) 0.023(4) 0.003(3) 0.006(3) -0.004(3) C12 0.037(5) 0.041(5) 0.034(5) 0.001(4) 0.001(4) -0.002(4) C13 0.024(4) 0.045(5) 0.038(5) -0.009(4) 0.000(4) -0.003(4) C14 0.036(4) 0.024(4) 0.031(4) -0.001(3) 0.003(4) 0.008(3) C15 0.053(6) 0.038(6) 0.038(5) -0.014(4) 0.009(5) -0.006(4) C16 0.030(4) 0.028(4) 0.026(4) 0.000(3) -0.012(3) 0.006(3) C17 0.015(3) 0.034(4) 0.021(4) 0.006(3) -0.005(3) 0.001(3) C18 0.032(4) 0.034(5) 0.028(4) 0.002(4) -0.017(4) 0.009(3) C19 0.020(3) 0.029(4) 0.037(5) 0.001(4) 0.009(3) 0.000(3) C20 0.019(3) 0.035(5) 0.019(4) -0.002(3) 0.006(3) 0.006(3) C21 0.023(4) 0.044(5) 0.034(4) -0.010(4) 0.006(4) 0.001(4) C22 0.029(4) 0.049(5) 0.023(4) 0.001(4) -0.004(3) 0.012(4) C23 0.038(4) 0.032(5) 0.017(4) -0.007(3) 0.002(3) 0.002(3) C24 0.070(7) 0.027(5) 0.037(5) -0.009(4) -0.023(5) 0.019(4) C25 0.028(4) 0.032(4) 0.015(3) 0.006(3) 0.003(3) 0.005(3) C26 0.030(4) 0.029(4) 0.018(4) 0.001(3) 0.007(3) 0.001(3) C27 0.026(4) 0.035(5) 0.015(4) 0.002(3) 0.008(3) 0.007(3) C28 0.024(4) 0.031(4) 0.025(4) -0.006(3) 0.001(3) 0.001(3) C29 0.019(3) 0.033(5) 0.032(4) -0.003(3) 0.006(3) 0.002(3) C30 0.016(4) 0.046(6) 0.039(5) 0.000(4) 0.008(4) 0.006(3) C31 0.027(4) 0.045(5) 0.029(4) -0.005(4) -0.005(4) -0.006(3) C32 0.029(4) 0.033(5) 0.018(4) 0.002(3) -0.005(3) -0.004(3) C33 0.022(4) 0.043(5) 0.036(5) -0.004(4) -0.003(4) -0.009(3) C34 0.021(4) 0.035(5) 0.035(4) 0.010(4) -0.003(3) 0.000(3) C35 0.023(4) 0.028(4) 0.025(4) 0.002(3) -0.008(3) 0.002(3) C36 0.032(4) 0.038(5) 0.027(4) 0.003(4) -0.001(4) -0.001(3) Rh5 0.0196(3) 0.0282(3) 0.0243(3) 0.0009(3) 0.0025(2) 0.0005(2) Rh6 0.0231(3) 0.0281(3) 0.0272(3) 0.0023(3) -0.0021(3) -0.0024(2) Rh7 0.0235(3) 0.0295(3) 0.0200(3) -0.0002(2) -0.0005(2) 0.0000(2) Rh8 0.0207(3) 0.0340(4) 0.0241(3) 0.0029(3) -0.0023(3) 0.0019(2) Zn5 0.0207(4) 0.0304(5) 0.0243(4) 0.0022(4) -0.0003(4) -0.0001(3) Zn6 0.0219(4) 0.0308(5) 0.0236(4) 0.0002(4) 0.0000(4) 0.0010(3) Zn7 0.0220(4) 0.0297(5) 0.0239(4) 0.0003(4) 0.0002(4) 0.0009(3) Zn8 0.0204(4) 0.0321(5) 0.0234(4) 0.0001(4) 0.0010(4) -0.0003(3) S13 0.0247(9) 0.0334(11) 0.0255(10) 0.0034(8) 0.0026(8) 0.0015(8) S14 0.0238(9) 0.0340(11) 0.0256(10) 0.0019(8) 0.0037(8) 0.0011(8) S15 0.0219(9) 0.0285(11) 0.0311(10) -0.0014(8) 0.0010(8) 0.0015(7) S16 0.0253(9) 0.0345(12) 0.0294(10) 0.0044(9) -0.0029(9) -0.0048(8) S17 0.0310(10) 0.0322(11) 0.0274(10) 0.0017(8) 0.0014(9) 0.0025(8) S18 0.0227(9) 0.0300(11) 0.0314(10) -0.0011(8) -0.0030(8) -0.0019(8) S19 0.0239(9) 0.0314(11) 0.0265(10) 0.0010(8) -0.0012(8) 0.0012(8) S20 0.0284(10) 0.0336(11) 0.0206(9) -0.0002(8) -0.0004(8) 0.0025(8) S21 0.0237(9) 0.0373(12) 0.0237(10) -0.0007(8) 0.0000(8) -0.0040(8) S22 0.0263(9) 0.0359(12) 0.0313(11) 0.0008(9) -0.0052(9) 0.0021(8) S23 0.0215(9) 0.0376(12) 0.0272(10) 0.0051(8) -0.0014(8) -0.0005(8) S24 0.0284(10) 0.0367(12) 0.0246(10) 0.0023(8) 0.0014(8) 0.0037(8) N13 0.020(3) 0.033(4) 0.037(4) 0.005(3) 0.000(3) 0.004(3) N14 0.024(3) 0.041(4) 0.023(3) 0.002(3) 0.007(3) 0.000(3) N15 0.027(3) 0.037(4) 0.037(4) 0.001(3) 0.012(3) -0.002(3) N16 0.038(4) 0.030(4) 0.037(4) 0.008(3) 0.004(3) 0.007(3) N17 0.041(4) 0.034(4) 0.032(4) -0.001(3) -0.010(3) 0.001(3) N18 0.024(3) 0.036(4) 0.027(3) 0.008(3) -0.006(3) -0.009(3) N19 0.031(3) 0.034(4) 0.013(3) 0.000(3) -0.009(3) -0.001(3) N20 0.032(3) 0.032(4) 0.027(3) 0.002(3) -0.005(3) 0.002(3) N21 0.026(3) 0.031(4) 0.028(3) 0.001(3) 0.004(3) 0.005(3) N22 0.033(4) 0.036(4) 0.031(4) 0.003(3) -0.008(3) 0.004(3) N23 0.024(3) 0.035(4) 0.036(4) 0.005(3) -0.003(3) 0.000(3) N24 0.023(3) 0.043(4) 0.040(4) -0.001(3) -0.002(3) 0.002(3) O26 0.018(2) 0.029(3) 0.020(2) 0.001(2) 0.006(2) 0.003(2) C37 0.024(4) 0.046(5) 0.035(5) -0.002(4) -0.010(4) 0.005(3) C38 0.025(4) 0.049(5) 0.033(5) -0.007(4) -0.009(4) 0.001(4) C39 0.034(4) 0.037(5) 0.031(5) -0.008(4) 0.002(4) 0.004(4) C40 0.031(4) 0.031(5) 0.034(4) 0.000(4) -0.006(4) -0.002(3) C41 0.028(4) 0.034(5) 0.050(5) 0.016(4) 0.008(4) -0.005(3) C42 0.040(5) 0.033(5) 0.045(5) 0.016(4) 0.004(4) -0.005(4) C43 0.027(4) 0.049(6) 0.055(6) 0.015(5) -0.010(4) -0.003(4) C44 0.030(4) 0.044(6) 0.052(6) 0.011(4) -0.008(4) 0.007(4) C45 0.076(7) 0.050(6) 0.012(4) -0.003(4) -0.003(4) -0.007(5) C46 0.038(5) 0.048(6) 0.050(6) 0.003(5) -0.016(5) -0.005(4) C47 0.030(4) 0.041(5) 0.040(5) 0.006(4) 0.007(4) 0.005(4) C48 0.032(4) 0.042(5) 0.036(5) -0.001(4) 0.001(4) -0.004(4) C49 0.043(5) 0.032(5) 0.036(5) 0.003(4) -0.008(4) -0.001(4) C50 0.032(4) 0.033(5) 0.026(4) 0.004(3) -0.010(4) -0.005(3) C51 0.058(6) 0.029(5) 0.036(5) 0.005(4) 0.000(4) -0.010(4) C52 0.042(5) 0.041(5) 0.029(4) 0.005(4) 0.001(4) -0.011(4) C53 0.020(4) 0.059(6) 0.044(5) -0.003(5) 0.014(4) -0.008(4) C54 0.028(4) 0.049(5) 0.023(4) -0.007(4) 0.006(3) -0.004(4) C55 0.089(8) 0.058(7) 0.027(5) -0.005(5) -0.005(5) 0.023(6) C56A 0.026(7) 0.049(9) 0.034(8) -0.006(6) 0.012(6) 0.013(6) C56B 0.09(3) 0.05(2) 0.035(16) 0.023(14) -0.011(18) 0.027(18) C57 0.031(4) 0.033(5) 0.073(7) 0.007(5) -0.016(5) -0.003(4) C58A 0.015(5) 0.036(7) 0.035(9) 0.006(6) -0.005(6) 0.010(5) C58B 0.029(13) 0.038(15) 0.029(16) 0.000(11) -0.003(11) -0.012(10) C59 0.028(4) 0.048(5) 0.028(4) 0.003(4) 0.003(4) 0.001(4) C60 0.026(4) 0.054(6) 0.039(5) 0.003(4) 0.011(4) -0.003(4) O27 0.043(3) 0.062(5) 0.041(4) 0.014(3) -0.001(3) -0.002(3) O28 0.048(4) 0.048(4) 0.053(4) -0.001(3) 0.007(3) 0.003(3) O29 0.046(4) 0.061(4) 0.039(3) -0.003(3) -0.001(3) -0.005(3) O30 0.031(3) 0.075(5) 0.031(3) 0.002(3) -0.002(3) 0.003(3) O31 0.039(3) 0.051(4) 0.046(4) -0.001(3) -0.005(3) -0.010(3) O32 0.035(3) 0.076(5) 0.055(4) 0.006(4) -0.010(3) -0.001(3) O33 0.043(4) 0.060(5) 0.055(4) 0.002(3) 0.005(3) 0.003(3) O34 0.056(4) 0.057(5) 0.058(4) -0.005(4) -0.021(4) -0.005(3) O35 0.046(4) 0.058(5) 0.048(4) 0.002(3) 0.005(3) 0.002(3) O36 0.061(4) 0.075(6) 0.058(5) -0.009(4) -0.006(4) 0.016(4) O37 0.065(4) 0.045(4) 0.050(4) 0.009(3) 0.021(3) 0.002(3) O38 0.063(4) 0.066(5) 0.067(5) 0.013(4) 0.018(4) 0.008(4) O39 0.048(4) 0.056(4) 0.043(4) -0.003(3) -0.002(3) 0.001(3) O40 0.045(4) 0.058(5) 0.065(5) -0.013(4) 0.006(3) -0.004(3) O41 0.067(5) 0.057(5) 0.051(4) -0.003(3) -0.002(4) 0.008(4) O42 0.047(4) 0.052(5) 0.082(5) 0.006(4) 0.009(4) 0.003(3) O43 0.053(4) 0.048(4) 0.072(5) -0.011(4) -0.005(4) 0.002(3) O44 0.061(4) 0.071(5) 0.052(4) -0.002(4) -0.006(4) -0.014(4) O45 0.042(4) 0.073(5) 0.085(6) -0.020(4) -0.008(4) 0.002(3) O46 0.045(4) 0.066(5) 0.077(5) -0.002(4) -0.003(4) -0.003(3) O47 0.062(4) 0.050(4) 0.057(4) 0.000(3) 0.002(4) 0.002(3) O48 0.054(4) 0.060(5) 0.053(4) 0.001(4) 0.003(3) 0.001(3) O49 0.065(5) 0.074(6) 0.066(5) 0.010(4) 0.015(4) 0.010(4) O50 0.070(5) 0.064(5) 0.067(5) 0.034(4) 0.003(4) 0.021(4) O51 0.059(4) 0.099(6) 0.047(4) 0.021(4) 0.014(4) -0.001(4) O52 0.065(5) 0.066(5) 0.090(6) -0.013(5) -0.011(5) -0.011(4) O53 0.048(4) 0.100(6) 0.073(5) 0.036(5) 0.010(4) 0.008(4) O54 0.061(5) 0.092(6) 0.084(6) -0.003(5) 0.023(4) -0.017(4) O55 0.052(4) 0.064(5) 0.079(5) 0.006(4) 0.005(4) 0.014(4) O56 0.065(4) 0.059(5) 0.064(5) 0.024(4) -0.006(4) 0.012(4) O57 0.082(5) 0.060(5) 0.069(5) -0.014(4) -0.006(4) 0.003(4) O58 0.095(6) 0.057(5) 0.069(5) 0.005(4) -0.009(5) 0.007(4) O59 0.067(5) 0.085(6) 0.067(5) -0.007(4) 0.010(4) 0.003(4) O60 0.060(4) 0.092(6) 0.057(5) -0.006(4) -0.015(4) -0.011(4) O61 0.097(6) 0.073(6) 0.074(5) 0.016(5) -0.029(5) 0.008(5) O62 0.114(7) 0.072(6) 0.046(4) -0.011(4) 0.002(5) 0.006(5) O63 0.069(5) 0.092(7) 0.077(6) 0.013(5) -0.005(5) -0.001(4) O64 0.065(5) 0.065(6) 0.194(11) -0.045(7) -0.021(6) 0.001(4) O65 0.088(6) 0.116(7) 0.041(4) 0.008(4) -0.003(4) -0.037(5) O66 0.051(4) 0.087(6) 0.107(7) -0.038(5) 0.012(4) -0.004(4) O67 0.107(6) 0.070(6) 0.071(5) 0.027(5) 0.001(5) -0.019(5) O68 0.061(5) 0.146(9) 0.065(5) -0.015(6) -0.002(4) 0.032(5) O69 0.080(6) 0.103(7) 0.065(5) -0.016(5) -0.007(4) 0.023(5) O70 0.082(6) 0.079(6) 0.104(7) 0.001(5) 0.036(5) 0.014(5) O71 0.079(6) 0.102(8) 0.110(7) 0.006(6) 0.014(5) 0.030(5) O72 0.104(7) 0.113(8) 0.066(5) -0.005(5) -0.009(5) -0.032(6) O73 0.140(9) 0.101(8) 0.085(7) -0.022(6) 0.027(6) -0.033(7) O74 0.078(7) 0.166(12) 0.175(11) -0.031(10) 0.050(7) -0.026(7) O75 0.159(11) 0.132(11) 0.160(11) 0.029(9) -0.049(9) -0.010(9) O76 0.074(6) 0.093(8) 0.177(11) -0.026(7) -0.030(7) 0.006(5) O77 0.074(6) 0.121(9) 0.132(8) 0.054(7) 0.013(6) -0.002(5) O78 0.102(7) 0.134(10) 0.172(11) 0.003(9) 0.037(8) 0.031(7) O79 0.176(11) 0.246(15) 0.056(6) -0.043(7) -0.040(6) 0.145(11) O80 0.078(6) 0.081(7) 0.248(14) -0.045(9) 0.004(8) 0.009(5) O81 0.217(14) 0.136(11) 0.130(10) 0.014(9) -0.040(10) 0.018(10) O82 0.187(11) 0.120(9) 0.082(7) 0.030(6) 0.038(7) 0.058(8) O83 0.200(13) 0.152(12) 0.110(9) -0.064(8) -0.050(9) 0.040(10) O84 0.161(11) 0.188(13) 0.087(8) 0.007(8) 0.057(8) 0.025(10) O85 0.41(2) 0.106(11) 0.36(2) -0.038(14) -0.28(2) 0.015(14) O86 0.33(2) 0.113(12) 0.26(2) 0.003(12) -0.078(18) -0.081(14) O87 0.246(16) 0.238(17) 0.192(14) 0.124(13) -0.157(13) -0.144(14) O88 0.183(15) 0.174(16) 0.43(3) 0.094(18) -0.057(18) -0.062(13) O89 0.243(19) 0.210(19) 0.26(2) 0.015(16) -0.014(17) 0.002(16) O90A 0.100(17) 0.118(17) 0.091(18) 0.008(14) 0.044(14) -0.038(13) O90B 0.078(15) 0.050(12) 0.075(18) 0.011(12) 0.020(14) 0.019(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 N3 2.094(5) . ? Rh1 N2 2.098(6) . ? Rh1 N1 2.100(6) . ? Rh1 S3 2.3343(19) . ? Rh1 S2 2.3348(18) . ? Rh1 S1 2.3355(18) . ? Rh2 N5 2.088(6) . ? Rh2 N4 2.107(6) . ? Rh2 N6 2.117(6) . ? Rh2 S6 2.3282(19) . ? Rh2 S5 2.3282(18) . ? Rh2 S4 2.3384(19) . ? Rh3 N9 2.103(6) . ? Rh3 N8 2.110(5) . ? Rh3 N7 2.127(6) . ? Rh3 S7 2.325(2) . ? Rh3 S8 2.3333(17) . ? Rh3 S9 2.3368(18) . ? Rh4 N12 2.091(5) . ? Rh4 N11 2.101(6) . ? Rh4 N10 2.108(5) . ? Rh4 S12 2.3420(17) . ? Rh4 S10 2.344(2) . ? Rh4 S11 2.3475(18) . ? Zn1 O1 1.971(5) . ? Zn1 S4 2.3487(19) . ? Zn1 S1 2.354(2) . ? Zn1 S7 2.361(2) . ? Zn2 O1 1.943(5) . ? Zn2 S2 2.3393(19) . ? Zn2 S10 2.341(2) . ? Zn2 S5 2.345(2) . ? Zn3 O1 1.959(5) . ? Zn3 S11 2.3415(19) . ? Zn3 S8 2.355(2) . ? Zn3 S3 2.3650(19) . ? Zn4 O1 1.963(5) . ? Zn4 S9 2.3418(19) . ? Zn4 S6 2.3439(19) . ? Zn4 S12 2.3491(19) . ? S1 C1 1.836(8) . ? S2 C4 1.831(8) . ? S3 C7 1.839(7) . ? S4 C10 1.830(8) . ? S5 C13 1.848(8) . ? S6 C16 1.844(7) . ? S7 C19 1.836(7) . ? S8 C22 1.833(7) . ? S9 C25 1.826(7) . ? S10 C28 1.836(7) . ? S11 C31 1.829(8) . ? S12 C34 1.844(8) . ? O2 C3 1.263(10) . ? O3 C3 1.233(10) . ? O4A C6 1.320(15) . ? O4B C6 1.35(2) . ? O5 C6 1.219(10) . ? O6 C9 1.253(9) . ? O7 C9 1.236(9) . ? O8 C12 1.249(10) . ? O9 C12 1.250(10) . ? O10 C15 1.261(11) . ? O11 C15 1.259(10) . ? O12 C18 1.237(10) . ? O13 C18 1.263(9) . ? O14 C21 1.229(10) . ? O15 C21 1.256(10) . ? O16 C24 1.250(12) . ? O17 C24 1.266(11) . ? O18 C27 1.241(9) . ? O19 C27 1.286(9) . ? O20 C30 1.269(10) . ? O21 C30 1.235(10) . ? O22 C33 1.245(10) . ? O23 C33 1.264(10) . ? O24 C36 1.243(9) . ? O25 C36 1.242(9) . ? N1 C2 1.501(8) . ? N2 C5 1.490(8) . ? N3 C8 1.495(9) . ? N4 C11 1.469(9) . ? N5 C14 1.493(9) . ? N6 C17 1.469(9) . ? N7 C20 1.471(9) . ? N8 C23 1.509(9) . ? N9 C26 1.498(9) . ? N10 C29 1.469(10) . ? N11 C32 1.496(9) . ? N12 C35 1.496(9) . ? C1 C2 1.506(10) . ? C2 C3 1.557(11) . ? C4 C5 1.523(10) . ? C5 C6 1.522(12) . ? C7 C8 1.500(10) . ? C8 C9 1.548(10) . ? C10 C11 1.525(10) . ? C11 C12 1.552(11) . ? C13 C14 1.511(11) . ? C14 C15 1.540(11) . ? C16 C17 1.507(10) . ? C17 C18 1.557(10) . ? C19 C20 1.529(10) . ? C20 C21 1.555(10) . ? C22 C23 1.498(10) . ? C23 C24 1.560(11) . ? C25 C26 1.483(10) . ? C26 C27 1.509(10) . ? C28 C29 1.509(10) . ? C29 C30 1.551(10) . ? C31 C32 1.511(10) . ? C32 C33 1.545(11) . ? C34 C35 1.517(10) . ? C35 C36 1.550(10) . ? Rh5 N14 2.081(6) . ? Rh5 N13 2.088(6) . ? Rh5 N15 2.098(6) . ? Rh5 S13 2.326(2) . ? Rh5 S14 2.345(2) . ? Rh5 S15 2.352(2) . ? Rh6 N18 2.085(6) . ? Rh6 N17 2.107(6) . ? Rh6 N16 2.117(6) . ? Rh6 S16 2.339(2) . ? Rh6 S18 2.344(2) . ? Rh6 S17 2.348(2) . ? Rh7 N19 2.102(5) . ? Rh7 N21 2.107(6) . ? Rh7 N20 2.128(6) . ? Rh7 S21 2.331(2) . ? Rh7 S19 2.339(2) . ? Rh7 S20 2.3458(19) . ? Rh8 N23 2.092(7) . ? Rh8 N22 2.094(6) . ? Rh8 N24 2.125(6) . ? Rh8 S22 2.335(2) . ? Rh8 S23 2.3382(19) . ? Rh8 S24 2.349(2) . ? Zn5 O26 1.949(5) . ? Zn5 S13 2.318(2) . ? Zn5 S19 2.339(2) . ? Zn5 S16 2.352(2) . ? Zn5 Zn8 3.1469(11) . ? Zn6 O26 1.981(5) . ? Zn6 S17 2.332(2) . ? Zn6 S22 2.343(2) . ? Zn6 S14 2.364(2) . ? Zn7 O26 1.966(5) . ? Zn7 S20 2.341(2) . ? Zn7 S15 2.3463(19) . ? Zn7 S23 2.366(2) . ? Zn8 O26 1.953(4) . ? Zn8 S18 2.324(2) . ? Zn8 S21 2.346(2) . ? Zn8 S24 2.350(2) . ? S13 C37 1.844(7) . ? S14 C39 1.826(8) . ? S15 C41 1.859(8) . ? S16 C43 1.834(9) . ? S17 C45 1.840(8) . ? S18 C47 1.840(8) . ? S19 C49 1.832(8) . ? S20 C51 1.848(8) . ? S21 C53 1.827(8) . ? S22 C55 1.832(9) . ? S23 C57 1.830(9) . ? S24 C59 1.838(8) . ? N13 C38 1.494(10) . ? N14 C40 1.498(10) . ? N15 C42 1.467(11) . ? N16 C44 1.464(10) . ? N17 C46 1.457(11) . ? N18 C48 1.505(10) . ? N19 C50 1.482(9) . ? N20 C52 1.486(9) . ? N21 C54 1.495(9) . ? N22 C56B 1.43(3) . ? N22 C56A 1.519(14) . ? N23 C58B 1.48(2) . ? N23 C58A 1.490(13) . ? N24 C60 1.497(10) . ? C37 C38 1.490(12) . ? C39 C40 1.513(11) . ? C41 C42 1.497(11) . ? C43 C44 1.525(12) . ? C45 C46 1.529(12) . ? C47 C48 1.526(11) . ? C49 C50 1.508(11) . ? C51 C52 1.534(12) . ? C53 C54 1.526(11) . ? C55 C56B 1.42(3) . ? C55 C56A 1.427(17) . ? C57 C58B 1.33(2) . ? C57 C58A 1.490(14) . ? C59 C60 1.508(11) . ? 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 N3 Rh1 N2 91.7(2) . . ? N3 Rh1 N1 91.5(2) . . ? N2 Rh1 N1 91.4(2) . . ? N3 Rh1 S3 84.93(17) . . ? N2 Rh1 S3 176.51(17) . . ? N1 Rh1 S3 87.92(17) . . ? N3 Rh1 S2 86.60(16) . . ? N2 Rh1 S2 84.85(16) . . ? N1 Rh1 S2 175.71(18) . . ? S3 Rh1 S2 95.75(7) . . ? N3 Rh1 S1 176.68(16) . . ? N2 Rh1 S1 89.19(17) . . ? N1 Rh1 S1 85.24(16) . . ? S3 Rh1 S1 94.14(7) . . ? S2 Rh1 S1 96.68(6) . . ? N5 Rh2 N4 91.0(2) . . ? N5 Rh2 N6 90.8(2) . . ? N4 Rh2 N6 91.2(2) . . ? N5 Rh2 S6 89.64(19) . . ? N4 Rh2 S6 176.46(17) . . ? N6 Rh2 S6 85.30(18) . . ? N5 Rh2 S5 85.34(17) . . ? N4 Rh2 S5 88.93(17) . . ? N6 Rh2 S5 176.12(18) . . ? S6 Rh2 S5 94.60(7) . . ? N5 Rh2 S4 175.82(19) . . ? N4 Rh2 S4 85.04(17) . . ? N6 Rh2 S4 90.57(18) . . ? S6 Rh2 S4 94.42(7) . . ? S5 Rh2 S4 93.30(7) . . ? N9 Rh3 N8 91.6(2) . . ? N9 Rh3 N7 90.1(2) . . ? N8 Rh3 N7 89.5(2) . . ? N9 Rh3 S7 175.40(16) . . ? N8 Rh3 S7 88.56(19) . . ? N7 Rh3 S7 85.30(17) . . ? N9 Rh3 S8 90.83(16) . . ? N8 Rh3 S8 85.30(17) . . ? N7 Rh3 S8 174.74(17) . . ? S7 Rh3 S8 93.76(7) . . ? N9 Rh3 S9 85.09(16) . . ? N8 Rh3 S9 176.55(19) . . ? N7 Rh3 S9 89.47(17) . . ? S7 Rh3 S9 94.64(7) . . ? S8 Rh3 S9 95.77(6) . . ? N12 Rh4 N11 88.6(2) . . ? N12 Rh4 N10 92.0(2) . . ? N11 Rh4 N10 91.0(2) . . ? N12 Rh4 S12 85.64(16) . . ? N11 Rh4 S12 88.30(16) . . ? N10 Rh4 S12 177.54(17) . . ? N12 Rh4 S10 89.15(18) . . ? N11 Rh4 S10 174.90(16) . . ? N10 Rh4 S10 84.50(18) . . ? S12 Rh4 S10 96.11(7) . . ? N12 Rh4 S11 174.14(18) . . ? N11 Rh4 S11 85.51(17) . . ? N10 Rh4 S11 87.77(17) . . ? S12 Rh4 S11 94.52(6) . . ? S10 Rh4 S11 96.66(7) . . ? O1 Zn1 S4 105.97(14) . . ? O1 Zn1 S1 111.67(15) . . ? S4 Zn1 S1 113.45(7) . . ? O1 Zn1 S7 110.80(16) . . ? S4 Zn1 S7 107.96(7) . . ? S1 Zn1 S7 106.97(7) . . ? O1 Zn2 S2 108.68(15) . . ? O1 Zn2 S10 109.86(15) . . ? S2 Zn2 S10 109.03(7) . . ? O1 Zn2 S5 108.74(15) . . ? S2 Zn2 S5 107.92(7) . . ? S10 Zn2 S5 112.53(7) . . ? O1 Zn3 S11 109.38(14) . . ? O1 Zn3 S8 108.71(15) . . ? S11 Zn3 S8 109.32(7) . . ? O1 Zn3 S3 108.95(15) . . ? S11 Zn3 S3 110.88(7) . . ? S8 Zn3 S3 109.57(7) . . ? O1 Zn4 S9 107.07(14) . . ? O1 Zn4 S6 108.08(15) . . ? S9 Zn4 S6 108.84(7) . . ? O1 Zn4 S12 111.68(14) . . ? S9 Zn4 S12 113.89(7) . . ? S6 Zn4 S12 107.14(7) . . ? C1 S1 Rh1 96.7(2) . . ? C1 S1 Zn1 101.4(3) . . ? Rh1 S1 Zn1 112.80(8) . . ? C4 S2 Rh1 97.2(2) . . ? C4 S2 Zn2 103.0(2) . . ? Rh1 S2 Zn2 115.50(8) . . ? C7 S3 Rh1 98.3(3) . . ? C7 S3 Zn3 103.4(3) . . ? Rh1 S3 Zn3 114.43(8) . . ? C10 S4 Rh2 97.8(3) . . ? C10 S4 Zn1 101.6(2) . . ? Rh2 S4 Zn1 115.50(8) . . ? C13 S5 Rh2 97.5(3) . . ? C13 S5 Zn2 104.2(3) . . ? Rh2 S5 Zn2 113.26(8) . . ? C16 S6 Rh2 96.9(3) . . ? C16 S6 Zn4 102.3(2) . . ? Rh2 S6 Zn4 114.01(8) . . ? C19 S7 Rh3 97.3(3) . . ? C19 S7 Zn1 101.4(3) . . ? Rh3 S7 Zn1 112.51(8) . . ? C22 S8 Rh3 96.7(2) . . ? C22 S8 Zn3 98.6(3) . . ? Rh3 S8 Zn3 115.34(8) . . ? C25 S9 Rh3 97.6(2) . . ? C25 S9 Zn4 104.3(2) . . ? Rh3 S9 Zn4 114.91(7) . . ? C28 S10 Zn2 101.5(2) . . ? C28 S10 Rh4 97.3(2) . . ? Zn2 S10 Rh4 114.52(8) . . ? C31 S11 Zn3 103.4(3) . . ? C31 S11 Rh4 96.4(3) . . ? Zn3 S11 Rh4 115.09(7) . . ? C34 S12 Rh4 96.7(2) . . ? C34 S12 Zn4 104.6(2) . . ? Rh4 S12 Zn4 112.20(8) . . ? Zn2 O1 Zn3 111.5(2) . . ? Zn2 O1 Zn4 108.7(2) . . ? Zn3 O1 Zn4 108.6(2) . . ? Zn2 O1 Zn1 109.3(2) . . ? Zn3 O1 Zn1 108.0(2) . . ? Zn4 O1 Zn1 110.8(2) . . ? C2 N1 Rh1 116.5(4) . . ? C5 N2 Rh1 114.4(5) . . ? C8 N3 Rh1 113.2(4) . . ? C11 N4 Rh2 111.6(5) . . ? C14 N5 Rh2 112.5(5) . . ? C17 N6 Rh2 110.9(4) . . ? C20 N7 Rh3 114.1(4) . . ? C23 N8 Rh3 114.6(4) . . ? C26 N9 Rh3 111.3(4) . . ? C29 N10 Rh4 114.3(4) . . ? C32 N11 Rh4 113.7(5) . . ? C35 N12 Rh4 113.9(4) . . ? C2 C1 S1 111.2(5) . . ? N1 C2 C1 110.0(6) . . ? N1 C2 C3 111.0(6) . . ? C1 C2 C3 107.8(6) . . ? O3 C3 O2 126.0(8) . . ? O3 C3 C2 117.6(8) . . ? O2 C3 C2 116.3(7) . . ? C5 C4 S2 109.0(5) . . ? N2 C5 C6 113.2(6) . . ? N2 C5 C4 107.2(6) . . ? C6 C5 C4 112.7(7) . . ? O5 C6 O4A 120.5(9) . . ? O5 C6 O4B 116.7(11) . . ? O4A C6 O4B 55.5(10) . . ? O5 C6 C5 119.7(8) . . ? O4A C6 C5 115.3(9) . . ? O4B C6 C5 112.5(10) . . ? C8 C7 S3 109.2(5) . . ? N3 C8 C7 109.2(6) . . ? N3 C8 C9 111.6(6) . . ? C7 C8 C9 110.8(6) . . ? O7 C9 O6 124.1(7) . . ? O7 C9 C8 118.2(7) . . ? O6 C9 C8 117.6(7) . . ? C11 C10 S4 106.8(5) . . ? N4 C11 C10 109.6(6) . . ? N4 C11 C12 112.8(6) . . ? C10 C11 C12 109.5(6) . . ? O8 C12 O9 125.9(8) . . ? O8 C12 C11 119.6(7) . . ? O9 C12 C11 114.6(8) . . ? C14 C13 S5 108.1(5) . . ? N5 C14 C13 107.9(6) . . ? N5 C14 C15 112.4(7) . . ? C13 C14 C15 110.0(7) . . ? O11 C15 O10 126.5(8) . . ? O11 C15 C14 116.0(8) . . ? O10 C15 C14 117.5(8) . . ? C17 C16 S6 106.8(5) . . ? N6 C17 C16 108.9(6) . . ? N6 C17 C18 113.2(6) . . ? C16 C17 C18 111.6(6) . . ? O12 C18 O13 126.3(7) . . ? O12 C18 C17 119.0(7) . . ? O13 C18 C17 114.5(7) . . ? C20 C19 S7 109.4(5) . . ? N7 C20 C19 109.2(5) . . ? N7 C20 C21 111.5(6) . . ? C19 C20 C21 108.8(6) . . ? O14 C21 O15 126.2(7) . . ? O14 C21 C20 117.5(7) . . ? O15 C21 C20 116.3(7) . . ? C23 C22 S8 109.3(5) . . ? C22 C23 N8 111.0(6) . . ? C22 C23 C24 109.8(7) . . ? N8 C23 C24 110.0(7) . . ? O16 C24 O17 125.8(9) . . ? O16 C24 C23 120.1(8) . . ? O17 C24 C23 114.0(9) . . ? C26 C25 S9 109.7(5) . . ? C25 C26 N9 108.7(6) . . ? C25 C26 C27 116.6(6) . . ? N9 C26 C27 113.4(6) . . ? O18 C27 O19 124.7(7) . . ? O18 C27 C26 119.0(6) . . ? O19 C27 C26 116.3(7) . . ? C29 C28 S10 108.8(5) . . ? N10 C29 C28 109.1(6) . . ? N10 C29 C30 112.4(6) . . ? C28 C29 C30 110.7(6) . . ? O21 C30 O20 124.2(7) . . ? O21 C30 C29 118.2(7) . . ? O20 C30 C29 117.6(7) . . ? C32 C31 S11 109.0(5) . . ? N11 C32 C31 109.7(6) . . ? N11 C32 C33 112.0(6) . . ? C31 C32 C33 112.8(6) . . ? O22 C33 O23 126.8(8) . . ? O22 C33 C32 117.6(7) . . ? O23 C33 C32 115.6(8) . . ? C35 C34 S12 109.0(5) . . ? N12 C35 C34 108.7(6) . . ? N12 C35 C36 111.8(6) . . ? C34 C35 C36 112.6(6) . . ? O25 C36 O24 125.7(8) . . ? O25 C36 C35 116.4(7) . . ? O24 C36 C35 117.8(7) . . ? N14 Rh5 N13 92.1(2) . . ? N14 Rh5 N15 89.6(2) . . ? N13 Rh5 N15 91.9(3) . . ? N14 Rh5 S13 87.56(18) . . ? N13 Rh5 S13 82.75(18) . . ? N15 Rh5 S13 173.81(19) . . ? N14 Rh5 S14 85.28(18) . . ? N13 Rh5 S14 176.53(19) . . ? N15 Rh5 S14 90.38(19) . . ? S13 Rh5 S14 94.84(7) . . ? N14 Rh5 S15 174.01(18) . . ? N13 Rh5 S15 90.47(19) . . ? N15 Rh5 S15 84.94(19) . . ? S13 Rh5 S15 98.13(7) . . ? S14 Rh5 S15 92.35(7) . . ? N18 Rh6 N17 94.4(3) . . ? N18 Rh6 N16 92.8(3) . . ? N17 Rh6 N16 92.3(3) . . ? N18 Rh6 S16 86.68(18) . . ? N17 Rh6 S16 177.3(2) . . ? N16 Rh6 S16 85.2(2) . . ? N18 Rh6 S18 84.04(18) . . ? N17 Rh6 S18 85.7(2) . . ? N16 Rh6 S18 176.08(19) . . ? S16 Rh6 S18 96.86(7) . . ? N18 Rh6 S17 178.79(19) . . ? N17 Rh6 S17 84.8(2) . . ? N16 Rh6 S17 86.46(19) . . ? S16 Rh6 S17 94.17(7) . . ? S18 Rh6 S17 96.71(7) . . ? N19 Rh7 N21 90.4(2) . . ? N19 Rh7 N20 93.0(2) . . ? N21 Rh7 N20 91.4(2) . . ? N19 Rh7 S21 89.15(18) . . ? N21 Rh7 S21 85.66(18) . . ? N20 Rh7 S21 176.38(18) . . ? N19 Rh7 S19 84.68(17) . . ? N21 Rh7 S19 175.03(18) . . ? N20 Rh7 S19 88.44(18) . . ? S21 Rh7 S19 94.68(7) . . ? N19 Rh7 S20 177.15(18) . . ? N21 Rh7 S20 87.97(18) . . ? N20 Rh7 S20 84.75(17) . . ? S21 Rh7 S20 93.03(7) . . ? S19 Rh7 S20 96.96(7) . . ? N23 Rh8 N22 91.7(3) . . ? N23 Rh8 N24 92.7(3) . . ? N22 Rh8 N24 91.2(3) . . ? N23 Rh8 S22 176.4(2) . . ? N22 Rh8 S22 84.64(19) . . ? N24 Rh8 S22 87.4(2) . . ? N23 Rh8 S23 84.70(17) . . ? N22 Rh8 S23 88.43(19) . . ? N24 Rh8 S23 177.3(2) . . ? S22 Rh8 S23 95.18(7) . . ? N23 Rh8 S24 88.48(19) . . ? N22 Rh8 S24 176.27(19) . . ? N24 Rh8 S24 85.03(19) . . ? S22 Rh8 S24 95.13(7) . . ? S23 Rh8 S24 95.30(7) . . ? O26 Zn5 S13 106.92(14) . . ? O26 Zn5 S19 108.78(15) . . ? S13 Zn5 S19 109.56(7) . . ? O26 Zn5 S16 112.11(15) . . ? S13 Zn5 S16 105.54(8) . . ? S19 Zn5 S16 113.66(8) . . ? O26 Zn5 Zn8 36.29(13) . . ? S13 Zn5 Zn8 140.65(6) . . ? S19 Zn5 Zn8 99.17(6) . . ? S16 Zn5 Zn8 85.89(5) . . ? O26 Zn6 S17 109.26(15) . . ? O26 Zn6 S22 106.70(14) . . ? S17 Zn6 S22 109.45(8) . . ? O26 Zn6 S14 105.35(15) . . ? S17 Zn6 S14 112.47(8) . . ? S22 Zn6 S14 113.32(8) . . ? O26 Zn7 S20 106.45(14) . . ? O26 Zn7 S15 110.42(14) . . ? S20 Zn7 S15 111.77(8) . . ? O26 Zn7 S23 107.09(15) . . ? S20 Zn7 S23 109.09(7) . . ? S15 Zn7 S23 111.78(7) . . ? O26 Zn8 S18 106.28(16) . . ? O26 Zn8 S21 110.07(15) . . ? S18 Zn8 S21 110.70(8) . . ? O26 Zn8 S24 109.83(15) . . ? S18 Zn8 S24 108.57(8) . . ? S21 Zn8 S24 111.25(8) . . ? O26 Zn8 Zn5 36.21(14) . . ? S18 Zn8 Zn5 97.66(6) . . ? S21 Zn8 Zn5 81.25(5) . . ? S24 Zn8 Zn5 143.39(6) . . ? C37 S13 Zn5 102.7(3) . . ? C37 S13 Rh5 100.4(3) . . ? Zn5 S13 Rh5 114.19(8) . . ? C39 S14 Rh5 98.6(3) . . ? C39 S14 Zn6 106.9(3) . . ? Rh5 S14 Zn6 112.93(8) . . ? C41 S15 Zn7 102.2(3) . . ? C41 S15 Rh5 96.0(3) . . ? Zn7 S15 Rh5 111.15(8) . . ? C43 S16 Rh6 96.6(3) . . ? C43 S16 Zn5 103.5(3) . . ? Rh6 S16 Zn5 111.46(8) . . ? C45 S17 Zn6 107.2(3) . . ? C45 S17 Rh6 98.5(3) . . ? Zn6 S17 Rh6 111.55(8) . . ? C47 S18 Zn8 104.3(3) . . ? C47 S18 Rh6 100.0(3) . . ? Zn8 S18 Rh6 115.32(8) . . ? C49 S19 Zn5 103.8(3) . . ? C49 S19 Rh7 97.7(3) . . ? Zn5 S19 Rh7 112.78(8) . . ? C51 S20 Zn7 105.6(3) . . ? C51 S20 Rh7 99.6(3) . . ? Zn7 S20 Rh7 113.08(8) . . ? C53 S21 Rh7 97.2(3) . . ? C53 S21 Zn8 102.2(3) . . ? Rh7 S21 Zn8 111.50(8) . . ? C55 S22 Rh8 99.0(3) . . ? C55 S22 Zn6 106.8(4) . . ? Rh8 S22 Zn6 113.65(9) . . ? C57 S23 Rh8 97.8(3) . . ? C57 S23 Zn7 103.0(3) . . ? Rh8 S23 Zn7 113.84(8) . . ? C59 S24 Rh8 97.9(3) . . ? C59 S24 Zn8 102.4(3) . . ? Rh8 S24 Zn8 112.18(8) . . ? C38 N13 Rh5 112.3(4) . . ? C40 N14 Rh5 112.3(5) . . ? C42 N15 Rh5 114.1(5) . . ? C44 N16 Rh6 114.5(5) . . ? C46 N17 Rh6 112.8(5) . . ? C48 N18 Rh6 112.3(5) . . ? C50 N19 Rh7 113.4(4) . . ? C52 N20 Rh7 111.8(5) . . ? C54 N21 Rh7 112.0(5) . . ? C56B N22 Rh8 113.9(12) . . ? C56A N22 Rh8 111.1(7) . . ? C58B N23 Rh8 109.8(11) . . ? C58A N23 Rh8 115.8(5) . . ? C60 N24 Rh8 111.6(5) . . ? Zn5 O26 Zn8 107.5(2) . . ? Zn5 O26 Zn7 110.5(2) . . ? Zn8 O26 Zn7 108.6(2) . . ? Zn5 O26 Zn6 109.6(2) . . ? Zn8 O26 Zn6 111.6(2) . . ? Zn7 O26 Zn6 109.1(2) . . ? C38 C37 S13 110.5(6) . . ? C37 C38 N13 108.2(7) . . ? C40 C39 S14 111.1(6) . . ? N14 C40 C39 109.6(6) . . ? C42 C41 S15 106.5(6) . . ? N15 C42 C41 111.6(7) . . ? C44 C43 S16 108.9(6) . . ? N16 C44 C43 110.1(7) . . ? C46 C45 S17 110.4(6) . . ? N17 C46 C45 109.8(7) . . ? C48 C47 S18 110.3(5) . . ? N18 C48 C47 108.8(7) . . ? C50 C49 S19 108.7(6) . . ? N19 C50 C49 108.8(6) . . ? C52 C51 S20 109.8(6) . . ? N20 C52 C51 110.2(7) . . ? C54 C53 S21 108.1(6) . . ? N21 C54 C53 108.4(6) . . ? C56B C55 S22 112.4(14) . . ? C56A C55 S22 112.1(8) . . ? C55 C56A N22 111.8(10) . . ? C55 C56B N22 118(2) . . ? C58B C57 S23 115.2(12) . . ? C58A C57 S23 111.6(7) . . ? C57 C58A N23 109.4(9) . . ? C57 C58B N23 119.5(19) . . ? C60 C59 S24 107.8(6) . . ? N24 C60 C59 110.0(6) . . ? 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 N2 Rh1 S1 C1 -108.9(3) . . . . ? N1 Rh1 S1 C1 -17.4(3) . . . . ? S3 Rh1 S1 C1 70.1(3) . . . . ? S2 Rh1 S1 C1 166.4(3) . . . . ? N2 Rh1 S1 Zn1 145.78(17) . . . . ? N1 Rh1 S1 Zn1 -122.80(18) . . . . ? S3 Rh1 S1 Zn1 -35.24(9) . . . . ? S2 Rh1 S1 Zn1 61.06(9) . . . . ? O1 Zn1 S1 C1 -131.9(3) . . . . ? S4 Zn1 S1 C1 108.4(3) . . . . ? S7 Zn1 S1 C1 -10.5(3) . . . . ? O1 Zn1 S1 Rh1 -29.57(18) . . . . ? S4 Zn1 S1 Rh1 -149.25(8) . . . . ? S7 Zn1 S1 Rh1 91.81(9) . . . . ? N3 Rh1 S2 C4 -103.9(3) . . . . ? N2 Rh1 S2 C4 -11.9(3) . . . . ? S3 Rh1 S2 C4 171.6(2) . . . . ? S1 Rh1 S2 C4 76.7(2) . . . . ? N3 Rh1 S2 Zn2 147.94(18) . . . . ? N2 Rh1 S2 Zn2 -120.06(18) . . . . ? S3 Rh1 S2 Zn2 63.39(9) . . . . ? S1 Rh1 S2 Zn2 -31.48(10) . . . . ? O1 Zn2 S2 C4 -137.2(3) . . . . ? S10 Zn2 S2 C4 103.1(3) . . . . ? S5 Zn2 S2 C4 -19.4(3) . . . . ? O1 Zn2 S2 Rh1 -32.52(18) . . . . ? S10 Zn2 S2 Rh1 -152.25(8) . . . . ? S5 Zn2 S2 Rh1 85.24(10) . . . . ? N3 Rh1 S3 C7 -7.2(3) . . . . ? N1 Rh1 S3 C7 -98.9(3) . . . . ? S2 Rh1 S3 C7 78.9(3) . . . . ? S1 Rh1 S3 C7 176.0(3) . . . . ? N3 Rh1 S3 Zn3 -116.01(17) . . . . ? N1 Rh1 S3 Zn3 152.25(17) . . . . ? S2 Rh1 S3 Zn3 -29.96(9) . . . . ? S1 Rh1 S3 Zn3 67.19(8) . . . . ? O1 Zn3 S3 C7 -137.9(3) . . . . ? S11 Zn3 S3 C7 -17.5(3) . . . . ? S8 Zn3 S3 C7 103.3(3) . . . . ? O1 Zn3 S3 Rh1 -32.20(17) . . . . ? S11 Zn3 S3 Rh1 88.23(9) . . . . ? S8 Zn3 S3 Rh1 -151.01(7) . . . . ? N4 Rh2 S4 C10 -10.0(3) . . . . ? N6 Rh2 S4 C10 -101.2(3) . . . . ? S6 Rh2 S4 C10 173.5(3) . . . . ? S5 Rh2 S4 C10 78.6(3) . . . . ? N4 Rh2 S4 Zn1 -116.85(18) . . . . ? N6 Rh2 S4 Zn1 151.99(19) . . . . ? S6 Rh2 S4 Zn1 66.66(9) . . . . ? S5 Rh2 S4 Zn1 -28.21(9) . . . . ? O1 Zn1 S4 C10 -142.6(3) . . . . ? S1 Zn1 S4 C10 -19.8(3) . . . . ? S7 Zn1 S4 C10 98.6(3) . . . . ? O1 Zn1 S4 Rh2 -38.04(18) . . . . ? S1 Zn1 S4 Rh2 84.84(10) . . . . ? S7 Zn1 S4 Rh2 -156.79(8) . . . . ? N5 Rh2 S5 C13 -8.3(3) . . . . ? N4 Rh2 S5 C13 -99.4(3) . . . . ? S6 Rh2 S5 C13 80.9(3) . . . . ? S4 Rh2 S5 C13 175.6(3) . . . . ? N5 Rh2 S5 Zn2 -117.4(2) . . . . ? N4 Rh2 S5 Zn2 151.55(18) . . . . ? S6 Rh2 S5 Zn2 -28.12(9) . . . . ? S4 Rh2 S5 Zn2 66.59(9) . . . . ? O1 Zn2 S5 C13 -143.5(3) . . . . ? S2 Zn2 S5 C13 98.8(3) . . . . ? S10 Zn2 S5 C13 -21.5(3) . . . . ? O1 Zn2 S5 Rh2 -38.70(17) . . . . ? S2 Zn2 S5 Rh2 -156.41(8) . . . . ? S10 Zn2 S5 Rh2 83.25(9) . . . . ? N5 Rh2 S6 C16 -101.5(3) . . . . ? N6 Rh2 S6 C16 -10.7(3) . . . . ? S5 Rh2 S6 C16 173.2(2) . . . . ? S4 Rh2 S6 C16 79.5(2) . . . . ? N5 Rh2 S6 Zn4 151.77(18) . . . . ? N6 Rh2 S6 Zn4 -117.41(19) . . . . ? S5 Rh2 S6 Zn4 66.47(9) . . . . ? S4 Rh2 S6 Zn4 -27.20(9) . . . . ? O1 Zn4 S6 C16 -141.1(3) . . . . ? S9 Zn4 S6 C16 -25.2(3) . . . . ? S12 Zn4 S6 C16 98.4(3) . . . . ? O1 Zn4 S6 Rh2 -37.74(16) . . . . ? S9 Zn4 S6 Rh2 78.21(9) . . . . ? S12 Zn4 S6 Rh2 -158.22(7) . . . . ? N8 Rh3 S7 C19 -102.9(3) . . . . ? N7 Rh3 S7 C19 -13.3(3) . . . . ? S8 Rh3 S7 C19 171.9(3) . . . . ? S9 Rh3 S7 C19 75.8(3) . . . . ? N8 Rh3 S7 Zn1 151.49(18) . . . . ? N7 Rh3 S7 Zn1 -118.90(18) . . . . ? S8 Rh3 S7 Zn1 66.30(8) . . . . ? S9 Rh3 S7 Zn1 -29.81(8) . . . . ? O1 Zn1 S7 C19 -137.7(3) . . . . ? S4 Zn1 S7 C19 -22.1(3) . . . . ? S1 Zn1 S7 C19 100.3(3) . . . . ? O1 Zn1 S7 Rh3 -34.77(17) . . . . ? S4 Zn1 S7 Rh3 80.86(9) . . . . ? S1 Zn1 S7 Rh3 -156.70(7) . . . . ? N9 Rh3 S8 C22 -110.9(3) . . . . ? N8 Rh3 S8 C22 -19.3(3) . . . . ? S7 Rh3 S8 C22 68.9(3) . . . . ? S9 Rh3 S8 C22 164.0(3) . . . . ? N9 Rh3 S8 Zn3 146.33(17) . . . . ? N8 Rh3 S8 Zn3 -122.1(2) . . . . ? S7 Rh3 S8 Zn3 -33.87(9) . . . . ? S9 Rh3 S8 Zn3 61.18(9) . . . . ? O1 Zn3 S8 C22 -133.8(3) . . . . ? S11 Zn3 S8 C22 106.9(3) . . . . ? S3 Zn3 S8 C22 -14.8(3) . . . . ? O1 Zn3 S8 Rh3 -32.14(17) . . . . ? S11 Zn3 S8 Rh3 -151.48(8) . . . . ? S3 Zn3 S8 Rh3 86.82(9) . . . . ? N9 Rh3 S9 C25 -6.1(3) . . . . ? N7 Rh3 S9 C25 -96.2(3) . . . . ? S7 Rh3 S9 C25 178.5(2) . . . . ? S8 Rh3 S9 C25 84.3(2) . . . . ? N9 Rh3 S9 Zn4 -115.68(17) . . . . ? N7 Rh3 S9 Zn4 154.17(18) . . . . ? S7 Rh3 S9 Zn4 68.93(9) . . . . ? S8 Rh3 S9 Zn4 -25.33(9) . . . . ? O1 Zn4 S9 C25 -145.2(3) . . . . ? S6 Zn4 S9 C25 98.2(3) . . . . ? S12 Zn4 S9 C25 -21.3(3) . . . . ? O1 Zn4 S9 Rh3 -39.69(17) . . . . ? S6 Zn4 S9 Rh3 -156.28(8) . . . . ? S12 Zn4 S9 Rh3 84.27(10) . . . . ? O1 Zn2 S10 C28 -134.1(3) . . . . ? S2 Zn2 S10 C28 -15.1(3) . . . . ? S5 Zn2 S10 C28 104.6(3) . . . . ? O1 Zn2 S10 Rh4 -30.44(17) . . . . ? S2 Zn2 S10 Rh4 88.55(9) . . . . ? S5 Zn2 S10 Rh4 -151.75(8) . . . . ? N12 Rh4 S10 C28 -104.0(3) . . . . ? N10 Rh4 S10 C28 -11.9(3) . . . . ? S12 Rh4 S10 C28 170.5(2) . . . . ? S11 Rh4 S10 C28 75.2(2) . . . . ? N12 Rh4 S10 Zn2 149.71(17) . . . . ? N10 Rh4 S10 Zn2 -118.22(18) . . . . ? S12 Rh4 S10 Zn2 64.18(9) . . . . ? S11 Rh4 S10 Zn2 -31.11(9) . . . . ? O1 Zn3 S11 C31 -132.8(3) . . . . ? S8 Zn3 S11 C31 -13.9(3) . . . . ? S3 Zn3 S11 C31 107.0(3) . . . . ? O1 Zn3 S11 Rh4 -29.07(19) . . . . ? S8 Zn3 S11 Rh4 89.85(10) . . . . ? S3 Zn3 S11 Rh4 -149.25(8) . . . . ? N11 Rh4 S11 C31 -15.4(3) . . . . ? N10 Rh4 S11 C31 -106.5(3) . . . . ? S12 Rh4 S11 C31 72.6(3) . . . . ? S10 Rh4 S11 C31 169.3(2) . . . . ? N11 Rh4 S11 Zn3 -123.43(18) . . . . ? N10 Rh4 S11 Zn3 145.40(19) . . . . ? S12 Rh4 S11 Zn3 -35.50(10) . . . . ? S10 Rh4 S11 Zn3 61.20(10) . . . . ? N12 Rh4 S12 C34 -12.2(3) . . . . ? N11 Rh4 S12 C34 -101.0(3) . . . . ? S10 Rh4 S12 C34 76.5(3) . . . . ? S11 Rh4 S12 C34 173.7(3) . . . . ? N12 Rh4 S12 Zn4 -121.01(18) . . . . ? N11 Rh4 S12 Zn4 150.22(17) . . . . ? S10 Rh4 S12 Zn4 -32.34(9) . . . . ? S11 Rh4 S12 Zn4 64.86(9) . . . . ? O1 Zn4 S12 C34 -135.3(3) . . . . ? S9 Zn4 S12 C34 103.3(3) . . . . ? S6 Zn4 S12 C34 -17.2(3) . . . . ? O1 Zn4 S12 Rh4 -31.58(18) . . . . ? S9 Zn4 S12 Rh4 -153.01(7) . . . . ? S6 Zn4 S12 Rh4 86.58(9) . . . . ? S2 Zn2 O1 Zn3 -43.0(2) . . . . ? S10 Zn2 O1 Zn3 76.3(2) . . . . ? S5 Zn2 O1 Zn3 -160.19(17) . . . . ? S2 Zn2 O1 Zn4 -162.64(16) . . . . ? S10 Zn2 O1 Zn4 -43.4(2) . . . . ? S5 Zn2 O1 Zn4 80.1(2) . . . . ? S2 Zn2 O1 Zn1 76.3(2) . . . . ? S10 Zn2 O1 Zn1 -164.45(15) . . . . ? S5 Zn2 O1 Zn1 -40.9(2) . . . . ? S11 Zn3 O1 Zn2 -44.6(3) . . . . ? S8 Zn3 O1 Zn2 -163.87(17) . . . . ? S3 Zn3 O1 Zn2 76.8(2) . . . . ? S11 Zn3 O1 Zn4 75.2(2) . . . . ? S8 Zn3 O1 Zn4 -44.1(2) . . . . ? S3 Zn3 O1 Zn4 -163.50(15) . . . . ? S11 Zn3 O1 Zn1 -164.60(16) . . . . ? S8 Zn3 O1 Zn1 76.1(2) . . . . ? S3 Zn3 O1 Zn1 -43.2(2) . . . . ? S9 Zn4 O1 Zn2 -157.12(16) . . . . ? S6 Zn4 O1 Zn2 -40.0(2) . . . . ? S12 Zn4 O1 Zn2 77.6(2) . . . . ? S9 Zn4 O1 Zn3 81.4(2) . . . . ? S6 Zn4 O1 Zn3 -161.46(15) . . . . ? S12 Zn4 O1 Zn3 -43.9(2) . . . . ? S9 Zn4 O1 Zn1 -37.1(3) . . . . ? S6 Zn4 O1 Zn1 80.0(2) . . . . ? S12 Zn4 O1 Zn1 -162.36(16) . . . . ? S4 Zn1 O1 Zn2 79.5(2) . . . . ? S1 Zn1 O1 Zn2 -44.5(2) . . . . ? S7 Zn1 O1 Zn2 -163.60(15) . . . . ? S4 Zn1 O1 Zn3 -159.06(17) . . . . ? S1 Zn1 O1 Zn3 76.9(2) . . . . ? S7 Zn1 O1 Zn3 -42.2(2) . . . . ? S4 Zn1 O1 Zn4 -40.2(3) . . . . ? S1 Zn1 O1 Zn4 -164.19(17) . . . . ? S7 Zn1 O1 Zn4 76.7(2) . . . . ? N3 Rh1 N1 C2 175.1(5) . . . . ? N2 Rh1 N1 C2 83.4(5) . . . . ? S3 Rh1 N1 C2 -100.0(5) . . . . ? S1 Rh1 N1 C2 -5.7(5) . . . . ? N3 Rh1 N2 C5 69.1(5) . . . . ? N1 Rh1 N2 C5 160.7(5) . . . . ? S2 Rh1 N2 C5 -17.3(4) . . . . ? S1 Rh1 N2 C5 -114.1(5) . . . . ? N2 Rh1 N3 C8 158.4(5) . . . . ? N1 Rh1 N3 C8 67.0(5) . . . . ? S3 Rh1 N3 C8 -20.8(4) . . . . ? S2 Rh1 N3 C8 -116.9(4) . . . . ? N5 Rh2 N4 C11 161.4(5) . . . . ? N6 Rh2 N4 C11 70.6(5) . . . . ? S5 Rh2 N4 C11 -113.3(4) . . . . ? S4 Rh2 N4 C11 -19.9(4) . . . . ? N4 Rh2 N5 C14 67.4(5) . . . . ? N6 Rh2 N5 C14 158.6(5) . . . . ? S6 Rh2 N5 C14 -116.1(5) . . . . ? S5 Rh2 N5 C14 -21.5(5) . . . . ? N5 Rh2 N6 C17 69.8(5) . . . . ? N4 Rh2 N6 C17 160.8(5) . . . . ? S6 Rh2 N6 C17 -19.8(5) . . . . ? S4 Rh2 N6 C17 -114.2(5) . . . . ? N9 Rh3 N7 C20 166.0(5) . . . . ? N8 Rh3 N7 C20 74.3(5) . . . . ? S7 Rh3 N7 C20 -14.2(5) . . . . ? S9 Rh3 N7 C20 -108.9(5) . . . . ? N9 Rh3 N8 C23 85.9(5) . . . . ? N7 Rh3 N8 C23 176.0(5) . . . . ? S7 Rh3 N8 C23 -98.7(5) . . . . ? S8 Rh3 N8 C23 -4.8(5) . . . . ? N8 Rh3 N9 C26 156.3(4) . . . . ? N7 Rh3 N9 C26 66.8(5) . . . . ? S8 Rh3 N9 C26 -118.4(4) . . . . ? S9 Rh3 N9 C26 -22.7(4) . . . . ? N12 Rh4 N10 C29 72.7(5) . . . . ? N11 Rh4 N10 C29 161.3(5) . . . . ? S10 Rh4 N10 C29 -16.3(5) . . . . ? S11 Rh4 N10 C29 -113.2(5) . . . . ? N12 Rh4 N11 C32 168.0(5) . . . . ? N10 Rh4 N11 C32 76.0(5) . . . . ? S12 Rh4 N11 C32 -106.4(4) . . . . ? S11 Rh4 N11 C32 -11.7(4) . . . . ? N11 Rh4 N12 C35 72.5(5) . . . . ? N10 Rh4 N12 C35 163.4(5) . . . . ? S12 Rh4 N12 C35 -15.9(4) . . . . ? S10 Rh4 N12 C35 -112.1(5) . . . . ? Rh1 S1 C1 C2 41.0(6) . . . . ? Zn1 S1 C1 C2 155.9(5) . . . . ? Rh1 N1 C2 C1 33.6(8) . . . . ? Rh1 N1 C2 C3 152.8(5) . . . . ? S1 C1 C2 N1 -50.5(8) . . . . ? S1 C1 C2 C3 -171.7(5) . . . . ? N1 C2 C3 O3 159.1(7) . . . . ? C1 C2 C3 O3 -80.3(9) . . . . ? N1 C2 C3 O2 -25.4(10) . . . . ? C1 C2 C3 O2 95.1(8) . . . . ? Rh1 S2 C4 C5 40.1(5) . . . . ? Zn2 S2 C4 C5 158.5(4) . . . . ? Rh1 N2 C5 C6 172.2(6) . . . . ? Rh1 N2 C5 C4 47.4(7) . . . . ? S2 C4 C5 N2 -58.1(7) . . . . ? S2 C4 C5 C6 176.7(5) . . . . ? N2 C5 C6 O5 -166.5(8) . . . . ? C4 C5 C6 O5 -44.7(12) . . . . ? N2 C5 C6 O4A 37.3(15) . . . . ? C4 C5 C6 O4A 159.2(13) . . . . ? N2 C5 C6 O4B -23.8(18) . . . . ? C4 C5 C6 O4B 98.0(17) . . . . ? Rh1 S3 C7 C8 34.6(5) . . . . ? Zn3 S3 C7 C8 152.2(5) . . . . ? Rh1 N3 C8 C7 49.4(6) . . . . ? Rh1 N3 C8 C9 172.2(5) . . . . ? S3 C7 C8 N3 -55.4(7) . . . . ? S3 C7 C8 C9 -178.7(5) . . . . ? N3 C8 C9 O7 152.7(7) . . . . ? C7 C8 C9 O7 -85.4(9) . . . . ? N3 C8 C9 O6 -28.4(10) . . . . ? C7 C8 C9 O6 93.6(9) . . . . ? Rh2 S4 C10 C11 37.9(5) . . . . ? Zn1 S4 C10 C11 156.1(5) . . . . ? Rh2 N4 C11 C10 51.4(7) . . . . ? Rh2 N4 C11 C12 173.6(5) . . . . ? S4 C10 C11 N4 -60.1(7) . . . . ? S4 C10 C11 C12 175.7(5) . . . . ? N4 C11 C12 O8 -19.9(10) . . . . ? C10 C11 C12 O8 102.4(9) . . . . ? N4 C11 C12 O9 159.7(7) . . . . ? C10 C11 C12 O9 -77.9(9) . . . . ? Rh2 S5 C13 C14 37.2(6) . . . . ? Zn2 S5 C13 C14 153.5(5) . . . . ? Rh2 N5 C14 C13 51.8(7) . . . . ? Rh2 N5 C14 C15 173.2(5) . . . . ? S5 C13 C14 N5 -58.8(7) . . . . ? S5 C13 C14 C15 178.3(6) . . . . ? N5 C14 C15 O11 153.7(8) . . . . ? C13 C14 C15 O11 -86.0(10) . . . . ? N5 C14 C15 O10 -24.6(11) . . . . ? C13 C14 C15 O10 95.6(10) . . . . ? Rh2 S6 C16 C17 39.9(5) . . . . ? Zn4 S6 C16 C17 156.3(4) . . . . ? Rh2 N6 C17 C16 52.4(7) . . . . ? Rh2 N6 C17 C18 177.2(5) . . . . ? S6 C16 C17 N6 -62.3(6) . . . . ? S6 C16 C17 C18 172.0(5) . . . . ? N6 C17 C18 O12 -7.7(11) . . . . ? C16 C17 C18 O12 115.6(8) . . . . ? N6 C17 C18 O13 167.6(7) . . . . ? C16 C17 C18 O13 -69.1(9) . . . . ? Rh3 S7 C19 C20 39.6(5) . . . . ? Zn1 S7 C19 C20 154.4(5) . . . . ? Rh3 N7 C20 C19 43.6(7) . . . . ? Rh3 N7 C20 C21 163.8(5) . . . . ? S7 C19 C20 N7 -56.1(7) . . . . ? S7 C19 C20 C21 -177.9(5) . . . . ? N7 C20 C21 O14 -8.7(10) . . . . ? C19 C20 C21 O14 111.7(8) . . . . ? N7 C20 C21 O15 171.4(7) . . . . ? C19 C20 C21 O15 -68.2(9) . . . . ? Rh3 S8 C22 C23 43.6(6) . . . . ? Zn3 S8 C22 C23 160.6(5) . . . . ? S8 C22 C23 N8 -53.7(8) . . . . ? S8 C22 C23 C24 -175.5(6) . . . . ? Rh3 N8 C23 C22 35.0(8) . . . . ? Rh3 N8 C23 C24 156.7(5) . . . . ? C22 C23 C24 O16 117.8(9) . . . . ? N8 C23 C24 O16 -4.7(11) . . . . ? C22 C23 C24 O17 -58.2(10) . . . . ? N8 C23 C24 O17 179.4(7) . . . . ? Rh3 S9 C25 C26 35.1(5) . . . . ? Zn4 S9 C25 C26 153.2(5) . . . . ? S9 C25 C26 N9 -58.1(7) . . . . ? S9 C25 C26 C27 172.3(5) . . . . ? Rh3 N9 C26 C25 52.0(6) . . . . ? Rh3 N9 C26 C27 -176.6(4) . . . . ? C25 C26 C27 O18 142.2(7) . . . . ? N9 C26 C27 O18 14.8(9) . . . . ? C25 C26 C27 O19 -41.0(10) . . . . ? N9 C26 C27 O19 -168.4(6) . . . . ? Zn2 S10 C28 C29 156.0(5) . . . . ? Rh4 S10 C28 C29 39.1(5) . . . . ? Rh4 N10 C29 C28 46.5(7) . . . . ? Rh4 N10 C29 C30 169.6(5) . . . . ? S10 C28 C29 N10 -57.2(7) . . . . ? S10 C28 C29 C30 178.6(5) . . . . ? N10 C29 C30 O21 -176.5(8) . . . . ? C28 C29 C30 O21 -54.2(10) . . . . ? N10 C29 C30 O20 2.2(10) . . . . ? C28 C29 C30 O20 124.4(8) . . . . ? Zn3 S11 C31 C32 159.6(5) . . . . ? Rh4 S11 C31 C32 41.9(5) . . . . ? Rh4 N11 C32 C31 42.4(7) . . . . ? Rh4 N11 C32 C33 168.4(5) . . . . ? S11 C31 C32 N11 -57.3(7) . . . . ? S11 C31 C32 C33 177.1(5) . . . . ? N11 C32 C33 O22 12.9(10) . . . . ? C31 C32 C33 O22 137.2(7) . . . . ? N11 C32 C33 O23 -166.0(7) . . . . ? C31 C32 C33 O23 -41.7(10) . . . . ? Rh4 S12 C34 C35 39.5(6) . . . . ? Zn4 S12 C34 C35 154.6(5) . . . . ? Rh4 N12 C35 C34 46.0(7) . . . . ? Rh4 N12 C35 C36 170.9(5) . . . . ? S12 C34 C35 N12 -57.2(7) . . . . ? S12 C34 C35 C36 178.3(5) . . . . ? N12 C35 C36 O25 -157.3(7) . . . . ? C34 C35 C36 O25 -34.6(11) . . . . ? N12 C35 C36 O24 25.1(10) . . . . ? C34 C35 C36 O24 147.8(8) . . . . ? S13 Zn5 Zn8 O26 27.7(3) . . . . ? S19 Zn5 Zn8 O26 -109.3(3) . . . . ? S16 Zn5 Zn8 O26 137.3(3) . . . . ? O26 Zn5 Zn8 S18 -107.2(3) . . . . ? S13 Zn5 Zn8 S18 -79.49(11) . . . . ? S19 Zn5 Zn8 S18 143.48(8) . . . . ? S16 Zn5 Zn8 S18 30.16(8) . . . . ? O26 Zn5 Zn8 S21 142.9(3) . . . . ? S13 Zn5 Zn8 S21 170.63(11) . . . . ? S19 Zn5 Zn8 S21 33.60(8) . . . . ? S16 Zn5 Zn8 S21 -79.73(8) . . . . ? O26 Zn5 Zn8 S24 28.9(3) . . . . ? S13 Zn5 Zn8 S24 56.56(15) . . . . ? S19 Zn5 Zn8 S24 -80.47(12) . . . . ? S16 Zn5 Zn8 S24 166.20(11) . . . . ? O26 Zn5 S13 C37 -147.4(3) . . . . ? S19 Zn5 S13 C37 -29.7(3) . . . . ? S16 Zn5 S13 C37 93.1(3) . . . . ? Zn8 Zn5 S13 C37 -164.1(3) . . . . ? O26 Zn5 S13 Rh5 -39.70(18) . . . . ? S19 Zn5 S13 Rh5 78.02(10) . . . . ? S16 Zn5 S13 Rh5 -159.23(8) . . . . ? Zn8 Zn5 S13 Rh5 -56.40(14) . . . . ? N14 Rh5 S13 C37 -98.8(3) . . . . ? N13 Rh5 S13 C37 -6.4(3) . . . . ? S14 Rh5 S13 C37 176.1(3) . . . . ? S15 Rh5 S13 C37 83.1(3) . . . . ? N14 Rh5 S13 Zn5 152.07(19) . . . . ? N13 Rh5 S13 Zn5 -115.5(2) . . . . ? S14 Rh5 S13 Zn5 67.01(10) . . . . ? S15 Rh5 S13 Zn5 -26.06(10) . . . . ? N14 Rh5 S14 C39 0.7(3) . . . . ? N15 Rh5 S14 C39 -88.9(3) . . . . ? S13 Rh5 S14 C39 87.8(3) . . . . ? S15 Rh5 S14 C39 -173.8(3) . . . . ? N14 Rh5 S14 Zn6 -111.78(19) . . . . ? N15 Rh5 S14 Zn6 158.7(2) . . . . ? S13 Rh5 S14 Zn6 -24.64(10) . . . . ? S15 Rh5 S14 Zn6 73.74(9) . . . . ? O26 Zn6 S14 C39 -149.2(3) . . . . ? S17 Zn6 S14 C39 -30.2(3) . . . . ? S22 Zn6 S14 C39 94.6(3) . . . . ? O26 Zn6 S14 Rh5 -41.87(17) . . . . ? S17 Zn6 S14 Rh5 77.06(10) . . . . ? S22 Zn6 S14 Rh5 -158.15(8) . . . . ? O26 Zn7 S15 C41 -136.2(3) . . . . ? S20 Zn7 S15 C41 105.5(3) . . . . ? S23 Zn7 S15 C41 -17.1(3) . . . . ? O26 Zn7 S15 Rh5 -34.77(17) . . . . ? S20 Zn7 S15 Rh5 -153.06(8) . . . . ? S23 Zn7 S15 Rh5 84.34(10) . . . . ? N13 Rh5 S15 C41 -109.7(3) . . . . ? N15 Rh5 S15 C41 -17.9(3) . . . . ? S13 Rh5 S15 C41 167.5(3) . . . . ? S14 Rh5 S15 C41 72.3(3) . . . . ? N13 Rh5 S15 Zn7 144.72(19) . . . . ? N15 Rh5 S15 Zn7 -123.4(2) . . . . ? S13 Rh5 S15 Zn7 61.98(9) . . . . ? S14 Rh5 S15 Zn7 -33.26(9) . . . . ? N18 Rh6 S16 C43 -108.9(3) . . . . ? N16 Rh6 S16 C43 -15.8(3) . . . . ? S18 Rh6 S16 C43 167.6(3) . . . . ? S17 Rh6 S16 C43 70.3(3) . . . . ? N18 Rh6 S16 Zn5 143.8(2) . . . . ? N16 Rh6 S16 Zn5 -123.2(2) . . . . ? S18 Rh6 S16 Zn5 60.19(9) . . . . ? S17 Rh6 S16 Zn5 -37.09(9) . . . . ? O26 Zn5 S16 C43 -131.7(3) . . . . ? S13 Zn5 S16 C43 -15.6(3) . . . . ? S19 Zn5 S16 C43 104.4(3) . . . . ? Zn8 Zn5 S16 C43 -157.3(3) . . . . ? O26 Zn5 S16 Rh6 -28.84(17) . . . . ? S13 Zn5 S16 Rh6 87.20(9) . . . . ? S19 Zn5 S16 Rh6 -152.72(8) . . . . ? Zn8 Zn5 S16 Rh6 -54.50(8) . . . . ? O26 Zn6 S17 C45 -144.9(3) . . . . ? S22 Zn6 S17 C45 -28.4(3) . . . . ? S14 Zn6 S17 C45 98.5(3) . . . . ? O26 Zn6 S17 Rh6 -38.08(17) . . . . ? S22 Zn6 S17 Rh6 78.42(10) . . . . ? S14 Zn6 S17 Rh6 -154.69(8) . . . . ? N17 Rh6 S17 C45 1.3(4) . . . . ? N16 Rh6 S17 C45 -91.4(4) . . . . ? S16 Rh6 S17 C45 -176.3(3) . . . . ? S18 Rh6 S17 C45 86.3(3) . . . . ? N17 Rh6 S17 Zn6 -111.1(2) . . . . ? N16 Rh6 S17 Zn6 156.3(2) . . . . ? S16 Rh6 S17 Zn6 71.38(9) . . . . ? S18 Rh6 S17 Zn6 -26.05(9) . . . . ? O26 Zn8 S18 C47 -145.4(3) . . . . ? S21 Zn8 S18 C47 -25.9(3) . . . . ? S24 Zn8 S18 C47 96.5(3) . . . . ? Zn5 Zn8 S18 C47 -109.4(3) . . . . ? O26 Zn8 S18 Rh6 -36.80(17) . . . . ? S21 Zn8 S18 Rh6 82.71(10) . . . . ? S24 Zn8 S18 Rh6 -154.90(8) . . . . ? Zn5 Zn8 S18 Rh6 -0.79(9) . . . . ? N18 Rh6 S18 C47 -4.0(3) . . . . ? N17 Rh6 S18 C47 -98.8(4) . . . . ? S16 Rh6 S18 C47 81.9(3) . . . . ? S17 Rh6 S18 C47 177.0(3) . . . . ? N18 Rh6 S18 Zn8 -115.14(19) . . . . ? N17 Rh6 S18 Zn8 150.0(2) . . . . ? S16 Rh6 S18 Zn8 -29.22(10) . . . . ? S17 Rh6 S18 Zn8 65.82(10) . . . . ? O26 Zn5 S19 C49 -143.1(3) . . . . ? S13 Zn5 S19 C49 100.3(3) . . . . ? S16 Zn5 S19 C49 -17.5(3) . . . . ? Zn8 Zn5 S19 C49 -107.0(3) . . . . ? O26 Zn5 S19 Rh7 -38.44(17) . . . . ? S13 Zn5 S19 Rh7 -154.99(8) . . . . ? S16 Zn5 S19 Rh7 87.22(10) . . . . ? Zn8 Zn5 S19 Rh7 -2.29(9) . . . . ? N19 Rh7 S19 C49 -10.1(3) . . . . ? N20 Rh7 S19 C49 -103.2(3) . . . . ? S21 Rh7 S19 C49 78.6(3) . . . . ? S20 Rh7 S19 C49 172.3(3) . . . . ? N19 Rh7 S19 Zn5 -118.66(19) . . . . ? N20 Rh7 S19 Zn5 148.20(18) . . . . ? S21 Rh7 S19 Zn5 -29.95(9) . . . . ? S20 Rh7 S19 Zn5 63.68(9) . . . . ? O26 Zn7 S20 C51 -150.8(3) . . . . ? S15 Zn7 S20 C51 -30.1(3) . . . . ? S23 Zn7 S20 C51 94.0(3) . . . . ? O26 Zn7 S20 Rh7 -42.83(16) . . . . ? S15 Zn7 S20 Rh7 77.80(10) . . . . ? S23 Zn7 S20 Rh7 -158.07(8) . . . . ? N21 Rh7 S20 C51 -91.0(3) . . . . ? N20 Rh7 S20 C51 0.6(4) . . . . ? S21 Rh7 S20 C51 -176.5(3) . . . . ? S19 Rh7 S20 C51 88.4(3) . . . . ? N21 Rh7 S20 Zn7 157.37(19) . . . . ? N20 Rh7 S20 Zn7 -111.04(19) . . . . ? S21 Rh7 S20 Zn7 71.83(9) . . . . ? S19 Rh7 S20 Zn7 -23.27(9) . . . . ? N19 Rh7 S21 C53 -101.9(3) . . . . ? N21 Rh7 S21 C53 -11.4(3) . . . . ? S19 Rh7 S21 C53 173.5(3) . . . . ? S20 Rh7 S21 C53 76.3(3) . . . . ? N19 Rh7 S21 Zn8 151.98(18) . . . . ? N21 Rh7 S21 Zn8 -117.58(19) . . . . ? S19 Rh7 S21 Zn8 67.39(9) . . . . ? S20 Rh7 S21 Zn8 -29.85(9) . . . . ? O26 Zn8 S21 C53 -141.3(3) . . . . ? S18 Zn8 S21 C53 101.5(3) . . . . ? S24 Zn8 S21 C53 -19.3(3) . . . . ? Zn5 Zn8 S21 C53 -163.6(3) . . . . ? O26 Zn8 S21 Rh7 -38.40(18) . . . . ? S18 Zn8 S21 Rh7 -155.60(8) . . . . ? S24 Zn8 S21 Rh7 83.58(10) . . . . ? Zn5 Zn8 S21 Rh7 -60.67(7) . . . . ? N22 Rh8 S22 C55 -1.7(4) . . . . ? N24 Rh8 S22 C55 -93.2(4) . . . . ? S23 Rh8 S22 C55 86.2(4) . . . . ? S24 Rh8 S22 C55 -178.0(4) . . . . ? N22 Rh8 S22 Zn6 -114.60(19) . . . . ? N24 Rh8 S22 Zn6 153.9(2) . . . . ? S23 Rh8 S22 Zn6 -26.67(10) . . . . ? S24 Rh8 S22 Zn6 69.14(10) . . . . ? O26 Zn6 S22 C55 -148.2(4) . . . . ? S17 Zn6 S22 C55 93.7(4) . . . . ? S14 Zn6 S22 C55 -32.7(4) . . . . ? O26 Zn6 S22 Rh8 -40.11(17) . . . . ? S17 Zn6 S22 Rh8 -158.22(8) . . . . ? S14 Zn6 S22 Rh8 75.37(11) . . . . ? N23 Rh8 S23 C57 -9.9(4) . . . . ? N22 Rh8 S23 C57 -101.8(4) . . . . ? S22 Rh8 S23 C57 173.8(3) . . . . ? S24 Rh8 S23 C57 78.1(3) . . . . ? N23 Rh8 S23 Zn7 -117.8(2) . . . . ? N22 Rh8 S23 Zn7 150.3(2) . . . . ? S22 Rh8 S23 Zn7 65.79(10) . . . . ? S24 Rh8 S23 Zn7 -29.86(10) . . . . ? O26 Zn7 S23 C57 -141.4(3) . . . . ? S20 Zn7 S23 C57 -26.6(3) . . . . ? S15 Zn7 S23 C57 97.5(3) . . . . ? O26 Zn7 S23 Rh8 -36.67(16) . . . . ? S20 Zn7 S23 Rh8 78.15(10) . . . . ? S15 Zn7 S23 Rh8 -157.73(8) . . . . ? N23 Rh8 S24 C59 -103.0(3) . . . . ? N24 Rh8 S24 C59 -10.2(3) . . . . ? S22 Rh8 S24 C59 76.8(3) . . . . ? S23 Rh8 S24 C59 172.5(3) . . . . ? N23 Rh8 S24 Zn8 150.10(18) . . . . ? N24 Rh8 S24 Zn8 -117.1(2) . . . . ? S22 Rh8 S24 Zn8 -30.14(10) . . . . ? S23 Rh8 S24 Zn8 65.56(10) . . . . ? O26 Zn8 S24 C59 -139.3(3) . . . . ? S18 Zn8 S24 C59 -23.4(3) . . . . ? S21 Zn8 S24 C59 98.6(3) . . . . ? Zn5 Zn8 S24 C59 -156.9(3) . . . . ? O26 Zn8 S24 Rh8 -35.23(18) . . . . ? S18 Zn8 S24 Rh8 80.60(10) . . . . ? S21 Zn8 S24 Rh8 -157.35(8) . . . . ? Zn5 Zn8 S24 Rh8 -52.88(15) . . . . ? N14 Rh5 N13 C38 121.5(5) . . . . ? N15 Rh5 N13 C38 -148.8(5) . . . . ? S13 Rh5 N13 C38 34.3(5) . . . . ? S15 Rh5 N13 C38 -63.9(5) . . . . ? N13 Rh5 N14 C40 -151.4(5) . . . . ? N15 Rh5 N14 C40 116.7(5) . . . . ? S13 Rh5 N14 C40 -68.7(5) . . . . ? S14 Rh5 N14 C40 26.3(5) . . . . ? N14 Rh5 N15 C42 173.4(6) . . . . ? N13 Rh5 N15 C42 81.3(6) . . . . ? S14 Rh5 N15 C42 -101.3(5) . . . . ? S15 Rh5 N15 C42 -9.0(5) . . . . ? N18 Rh6 N16 C44 75.5(6) . . . . ? N17 Rh6 N16 C44 170.0(6) . . . . ? S16 Rh6 N16 C44 -11.0(5) . . . . ? S17 Rh6 N16 C44 -105.5(5) . . . . ? N18 Rh6 N17 C46 -154.3(6) . . . . ? N16 Rh6 N17 C46 112.8(6) . . . . ? S18 Rh6 N17 C46 -70.6(6) . . . . ? S17 Rh6 N17 C46 26.6(6) . . . . ? N17 Rh6 N18 C48 116.8(5) . . . . ? N16 Rh6 N18 C48 -150.7(5) . . . . ? S16 Rh6 N18 C48 -65.7(5) . . . . ? S18 Rh6 N18 C48 31.6(5) . . . . ? N21 Rh7 N19 C50 160.9(5) . . . . ? N20 Rh7 N19 C50 69.5(5) . . . . ? S21 Rh7 N19 C50 -113.4(5) . . . . ? S19 Rh7 N19 C50 -18.6(5) . . . . ? N19 Rh7 N20 C52 -154.9(5) . . . . ? N21 Rh7 N20 C52 114.7(5) . . . . ? S19 Rh7 N20 C52 -70.3(5) . . . . ? S20 Rh7 N20 C52 26.8(5) . . . . ? N19 Rh7 N21 C54 71.1(5) . . . . ? N20 Rh7 N21 C54 164.1(5) . . . . ? S21 Rh7 N21 C54 -18.0(5) . . . . ? S20 Rh7 N21 C54 -111.2(5) . . . . ? N23 Rh8 N22 C56B 163(2) . . . . ? N24 Rh8 N22 C56B 70(2) . . . . ? S22 Rh8 N22 C56B -17.4(19) . . . . ? S23 Rh8 N22 C56B -112.8(19) . . . . ? N23 Rh8 N22 C56A -154.0(8) . . . . ? N24 Rh8 N22 C56A 113.3(8) . . . . ? S22 Rh8 N22 C56A 26.0(7) . . . . ? S23 Rh8 N22 C56A -69.4(8) . . . . ? N22 Rh8 N23 C58B 114.6(12) . . . . ? N24 Rh8 N23 C58B -154.0(12) . . . . ? S23 Rh8 N23 C58B 26.4(12) . . . . ? S24 Rh8 N23 C58B -69.1(12) . . . . ? N22 Rh8 N23 C58A 72.9(8) . . . . ? N24 Rh8 N23 C58A 164.2(8) . . . . ? S23 Rh8 N23 C58A -15.4(7) . . . . ? S24 Rh8 N23 C58A -110.9(8) . . . . ? N23 Rh8 N24 C60 69.7(6) . . . . ? N22 Rh8 N24 C60 161.5(6) . . . . ? S22 Rh8 N24 C60 -113.9(5) . . . . ? S24 Rh8 N24 C60 -18.5(5) . . . . ? S13 Zn5 O26 Zn8 -162.07(17) . . . . ? S19 Zn5 O26 Zn8 79.7(2) . . . . ? S16 Zn5 O26 Zn8 -46.9(2) . . . . ? S13 Zn5 O26 Zn7 79.6(2) . . . . ? S19 Zn5 O26 Zn7 -38.7(2) . . . . ? S16 Zn5 O26 Zn7 -165.24(15) . . . . ? Zn8 Zn5 O26 Zn7 -118.4(3) . . . . ? S13 Zn5 O26 Zn6 -40.6(2) . . . . ? S19 Zn5 O26 Zn6 -158.85(16) . . . . ? S16 Zn5 O26 Zn6 74.6(2) . . . . ? Zn8 Zn5 O26 Zn6 121.4(3) . . . . ? S18 Zn8 O26 Zn5 80.6(2) . . . . ? S21 Zn8 O26 Zn5 -39.4(3) . . . . ? S24 Zn8 O26 Zn5 -162.18(16) . . . . ? S18 Zn8 O26 Zn7 -159.87(16) . . . . ? S21 Zn8 O26 Zn7 80.2(2) . . . . ? S24 Zn8 O26 Zn7 -42.6(2) . . . . ? Zn5 Zn8 O26 Zn7 119.6(3) . . . . ? S18 Zn8 O26 Zn6 -39.6(2) . . . . ? S21 Zn8 O26 Zn6 -159.53(17) . . . . ? S24 Zn8 O26 Zn6 77.7(2) . . . . ? Zn5 Zn8 O26 Zn6 -120.2(4) . . . . ? S20 Zn7 O26 Zn5 81.1(2) . . . . ? S15 Zn7 O26 Zn5 -40.4(2) . . . . ? S23 Zn7 O26 Zn5 -162.29(16) . . . . ? S20 Zn7 O26 Zn8 -36.6(2) . . . . ? S15 Zn7 O26 Zn8 -158.06(15) . . . . ? S23 Zn7 O26 Zn8 80.0(2) . . . . ? S20 Zn7 O26 Zn6 -158.38(15) . . . . ? S15 Zn7 O26 Zn6 80.1(2) . . . . ? S23 Zn7 O26 Zn6 -41.8(2) . . . . ? S17 Zn6 O26 Zn5 -38.3(2) . . . . ? S22 Zn6 O26 Zn5 -156.54(17) . . . . ? S14 Zn6 O26 Zn5 82.7(2) . . . . ? S17 Zn6 O26 Zn8 80.6(2) . . . . ? S22 Zn6 O26 Zn8 -37.6(3) . . . . ? S14 Zn6 O26 Zn8 -158.31(18) . . . . ? S17 Zn6 O26 Zn7 -159.35(15) . . . . ? S22 Zn6 O26 Zn7 82.4(2) . . . . ? S14 Zn6 O26 Zn7 -38.3(2) . . . . ? Zn5 S13 C37 C38 97.1(6) . . . . ? Rh5 S13 C37 C38 -20.8(6) . . . . ? S13 C37 C38 N13 48.9(7) . . . . ? Rh5 N13 C38 C37 -57.2(7) . . . . ? Rh5 S14 C39 C40 -27.2(6) . . . . ? Zn6 S14 C39 C40 90.0(6) . . . . ? Rh5 N14 C40 C39 -51.1(7) . . . . ? S14 C39 C40 N14 51.3(8) . . . . ? Zn7 S15 C41 C42 156.7(5) . . . . ? Rh5 S15 C41 C42 43.5(6) . . . . ? Rh5 N15 C42 C41 42.0(9) . . . . ? S15 C41 C42 N15 -58.3(8) . . . . ? Rh6 S16 C43 C44 41.4(6) . . . . ? Zn5 S16 C43 C44 155.4(6) . . . . ? Rh6 N16 C44 C43 41.2(8) . . . . ? S16 C43 C44 N16 -56.2(9) . . . . ? Zn6 S17 C45 C46 88.5(6) . . . . ? Rh6 S17 C45 C46 -27.3(7) . . . . ? Rh6 N17 C46 C45 -51.7(9) . . . . ? S17 C45 C46 N17 51.9(9) . . . . ? Zn8 S18 C47 C48 96.8(6) . . . . ? Rh6 S18 C47 C48 -22.7(6) . . . . ? Rh6 N18 C48 C47 -54.9(7) . . . . ? S18 C47 C48 N18 49.4(8) . . . . ? Zn5 S19 C49 C50 153.7(5) . . . . ? Rh7 S19 C49 C50 37.8(6) . . . . ? Rh7 N19 C50 C49 48.6(7) . . . . ? S19 C49 C50 N19 -57.5(7) . . . . ? Zn7 S20 C51 C52 90.6(6) . . . . ? Rh7 S20 C51 C52 -26.8(6) . . . . ? Rh7 N20 C52 C51 -52.1(8) . . . . ? S20 C51 C52 N20 51.8(8) . . . . ? Rh7 S21 C53 C54 39.8(6) . . . . ? Zn8 S21 C53 C54 153.7(5) . . . . ? Rh7 N21 C54 C53 48.9(7) . . . . ? S21 C53 C54 N21 -59.7(8) . . . . ? Rh8 S22 C55 C56B 21(2) . . . . ? Zn6 S22 C55 C56B 139(2) . . . . ? Rh8 S22 C55 C56A -24.4(10) . . . . ? Zn6 S22 C55 C56A 93.7(9) . . . . ? C56B C55 C56A N22 -50(2) . . . . ? S22 C55 C56A N22 49.0(14) . . . . ? C56B N22 C56A C55 52.1(19) . . . . ? Rh8 N22 C56A C55 -50.4(13) . . . . ? C56A C55 C56B N22 59(3) . . . . ? S22 C55 C56B N22 -40(4) . . . . ? C56A N22 C56B C55 -56(2) . . . . ? Rh8 N22 C56B C55 38(4) . . . . ? Rh8 S23 C57 C58B -8.9(16) . . . . ? Zn7 S23 C57 C58B 107.8(15) . . . . ? Rh8 S23 C57 C58A 35.2(9) . . . . ? Zn7 S23 C57 C58A 152.0(8) . . . . ? C58B C57 C58A N23 52.8(18) . . . . ? S23 C57 C58A N23 -51.1(12) . . . . ? C58B N23 C58A C57 -47.9(17) . . . . ? Rh8 N23 C58A C57 42.0(12) . . . . ? C58A C57 C58B N23 -60.1(19) . . . . ? S23 C57 C58B N23 34(3) . . . . ? C58A N23 C58B C57 64(2) . . . . ? Rh8 N23 C58B C57 -43(2) . . . . ? Rh8 S24 C59 C60 38.0(6) . . . . ? Zn8 S24 C59 C60 152.9(5) . . . . ? Rh8 N24 C60 C59 49.5(8) . . . . ? S24 C59 C60 N24 -58.9(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O2 0.92 2.25 2.726(8) 111.4 . N1 H1A O18 0.92 2.08 2.856(8) 141.7 4_655 N2 H2 O86 0.92 2.03 2.929(18) 164.3 . N2 H2A O18 0.92 2.12 2.892(8) 140.6 4_655 N3 H3A O50 0.92 1.95 2.855(9) 169.5 . N4 H4A O60 0.92 2.17 2.910(9) 137.4 . N5 H5 O65 0.92 2.34 3.246(10) 169.8 . N5 H5A O52 0.92 2.33 3.101(10) 140.9 . N5 H5A O34 0.92 2.49 3.297(9) 146.2 . N6 H6 O68 0.92 2.27 3.182(10) 170.4 . N6 H6A O34 0.92 2.49 3.173(9) 130.9 . N7 H7 O78 0.92 2.51 3.430(14) 175.9 . N7 H7A O4A 0.92 2.25 3.083(14) 149.6 4_645 N7 H7A O90B 0.92 2.40 3.15(3) 138.5 4_645 N8 H8 O37 0.92 2.59 3.140(8) 118.9 . N8 H8A O4B 0.92 1.74 2.625(16) 160.4 4_645 N8 H8A O4A 0.92 2.22 3.054(19) 150.8 4_645 N9 H9 O77 0.92 2.22 3.125(10) 168.1 . N9 H9A O4A 0.92 2.01 2.865(13) 154.4 4_645 N9 H9A O4B 0.92 2.21 3.03(2) 147.8 4_645 N10 H10 O48 0.92 2.52 3.337(9) 147.7 . N10 H10A O13 0.92 2.01 2.871(8) 155.9 3_456 N11 H11 O36 0.92 2.37 3.171(10) 145.6 . N11 H11A O12 0.92 2.10 2.969(8) 157.4 3_456 N11 H11A O13 0.92 2.55 3.314(8) 140.1 3_456 N12 H12 O57 0.92 2.28 3.130(9) 154.3 . N12 H12A O12 0.92 2.22 3.059(8) 151.5 3_456 N13 H13B O31 0.92 2.08 2.974(9) 162.0 . N13 H13C O8 0.92 2.26 3.106(8) 152.2 3_466 N13 H13C O54 0.92 2.55 3.067(10) 116.1 . N14 H14A O9 0.92 1.88 2.781(9) 165.8 3_466 N14 H14B O23 0.92 2.18 3.050(9) 156.6 2_565 N15 H15 O67 0.92 2.50 3.358(11) 155.1 . N15 H15 O23 0.92 2.54 3.032(9) 113.6 2_565 N15 H15A O54 0.92 2.35 3.208(10) 155.9 . N16 H16B O58 0.92 2.32 3.219(10) 166.5 4_656 N16 H16C O43 0.92 2.15 3.022(9) 158.4 3_566 N17 H17A O69 0.92 2.38 3.179(11) 145.2 3_566 N17 H17B O40 0.92 2.31 3.084(10) 141.3 4_656 N18 H18 O27 0.92 2.08 2.952(9) 158.5 1_565 N18 H18A O21 0.92 2.08 2.924(8) 151.4 3_566 N19 H19B O2 0.92 2.19 3.008(9) 148.2 4_655 N19 H19C O16 0.92 2.07 2.954(9) 161.5 4_655 N20 H20A O35 0.92 2.20 3.050(8) 154.1 . N20 H20B O47 0.92 2.35 3.183(9) 150.5 . N21 H21 O56 0.92 2.25 3.041(9) 144.4 . N21 H21A O16 0.92 2.33 3.159(9) 150.2 4_655 N21 H21A O17 0.92 2.45 3.217(10) 141.5 4_655 N22 H22B O29 0.92 2.29 3.112(9) 149.2 . N22 H22E O30 0.92 2.30 3.125(9) 148.9 . N22 H22C O83 0.92 2.23 3.141(14) 170.5 . N22 H22B O29 0.92 2.29 3.112(9) 149.2 . N22 H22E O30 0.92 2.30 3.125(9) 148.9 . N22 H22C O83 0.92 2.23 3.141(14) 170.5 . N23 H23D O30 0.92 2.32 3.208(9) 161.7 . N23 H23C O15 0.92 2.36 3.100(8) 137.5 2_665 N23 H23C O15 0.92 2.36 3.100(8) 137.5 2_665 N23 H23D O30 0.92 2.32 3.208(9) 161.7 . N24 H24 O46 0.92 2.19 3.039(10) 152.1 . N24 H24A O14 0.92 2.17 3.015(10) 152.7 2_665 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.114 _refine_diff_density_min -1.956 _refine_diff_density_rms 0.155 _chemical_absolute_configuration rm _iucr_refine_instructions_details ; TITL REM Yadorkari-X generated CELL 0.71075 23.6018 26.1777 28.6623 90.0000 90.0000 90.0000 ZERR 4.0 0.0003 0.0005 0.0005 0.0000 0.0000 0.0000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM 1/2+X, 1/2-Y, -Z SYMM -X, 1/2+Y, 1/2-Z REM SPGR P212121 orthorhombic SFAC C H O N S Rh Zn UNIT 240 528 360 96 96 32 32 SIZE 0.13 0.13 0.06 TEMP -73.0 L.S. 10 FMAP 2 PLAN -50 ACTA CONF HTAB WPDB -1 WGHT 0.055600 0.000000 EQIV $1 1-X, 1/2+Y, 1/2-Z EQIV $2 1-X, -1/2+Y, 1/2-Z EQIV $3 -1/2+X, 1/2-Y, 1-Z EQIV $4 -1/2+X, 3/2-Y, 1-Z EQIV $5 1/2-X, 1-Y, 1/2+Z EQIV $6 1-X, 1/2+Y, 3/2-Z EQIV $7 1/2+X, 3/2-Y, 1-Z EQIV $8 +X, 1+Y, +Z EQIV $9 3/2-X, 1-Y, 1/2+Z HTAB N1 O2 HTAB N1 O18_$1 HTAB N2 O86 HTAB N2 O18_$1 HTAB N3 O50 HTAB N4 O88 HTAB N4 O60 HTAB N5 O65 HTAB N5 O52 HTAB N5 O34 HTAB N6 O68 HTAB N6 O34 HTAB N6 O60 HTAB N7 O78 HTAB N7 O4A_$2 HTAB N7 O90B_$2 HTAB N8 O37 HTAB N8 O4B_$2 HTAB N8 O4A_$2 HTAB N9 O77 HTAB N9 O86_$2 HTAB N9 O4A_$2 HTAB N9 O4B_$2 HTAB N10 O48 HTAB N10 O13_$3 HTAB N11 O36 HTAB N11 O12_$3 HTAB N11 O13_$3 HTAB N12 O57 HTAB N12 O12_$3 HTAB N13 O31 HTAB N13 O8_$4 HTAB N13 O54 HTAB N14 O9_$4 HTAB N14 O23_$5 HTAB N15 O67 HTAB N15 O23_$5 HTAB N15 O54 HTAB N16 O58_$6 HTAB N16 O43_$7 HTAB N17 O69_$7 HTAB N17 O40_$6 HTAB N18 O27_$8 HTAB N18 O21_$7 HTAB N19 O2_$1 HTAB N19 O16_$1 HTAB N20 O35 HTAB N20 O47 HTAB N21 O56 HTAB N21 O16_$1 HTAB N21 O17_$1 HTAB N22 O29 HTAB N22 O30 HTAB N22 O83 HTAB N22 O29 HTAB N22 O30 HTAB N22 O83 HTAB N23 O30 HTAB N23 O15_$9 HTAB N23 O15_$9 HTAB N23 O30 HTAB N24 O46 HTAB N24 O14_$9 ISOR 0.05 0.05 O85 FVAR 0.207900 FVAR 0.658380 FVAR 0.569380 Rh1 6 0.398228 0.435557 0.249546 11.000000 0.018950 0.024690 = 0.019590 0.001190 0.001450 0.000190 Rh2 6 0.568552 0.407765 0.437070 11.000000 0.018980 0.026320 = 0.020210 -0.000890 -0.001540 -0.001050 Rh3 6 0.556599 0.222941 0.277815 11.000000 0.019550 0.026330 = 0.018420 -0.000610 0.001160 0.002160 Rh4 6 0.331788 0.267679 0.419905 11.000000 0.016300 0.028400 = 0.019460 0.001440 0.001570 0.000360 SHEL 99999.000000 0.000000 Zn1 7 0.524286 0.364705 0.309586 11.000000 0.018530 0.028220 = 0.021230 -0.000190 0.000610 -0.000720 Zn2 7 0.421026 0.386644 0.378668 11.000000 0.019810 0.027170 = 0.021250 0.000700 0.001220 0.000780 Zn3 7 0.413021 0.296667 0.302086 11.000000 0.018310 0.028390 = 0.020010 0.000900 -0.000650 -0.001370 Zn4 7 0.492023 0.284641 0.391527 11.000000 0.018310 0.027300 = 0.019480 0.000040 -0.000330 0.001120 S1 5 0.494014 0.438485 0.269829 11.000000 0.021990 0.027060 = 0.023810 0.001280 0.001060 0.000440 S2 5 0.362877 0.429526 0.325428 11.000000 0.020990 0.028000 = 0.018690 0.004920 0.000850 0.000500 S3 5 0.398660 0.347802 0.235098 11.000000 0.021010 0.027450 = 0.018270 0.000580 -0.001610 0.000230 S4 5 0.597531 0.380258 0.363208 11.000000 0.020970 0.029320 = 0.022260 -0.001770 -0.000430 -0.001440 S5 5 0.486314 0.445699 0.408575 11.000000 0.019970 0.028000 = 0.026960 -0.001180 0.000240 0.001230 S6 5 0.524660 0.330913 0.456174 11.000000 0.019680 0.027120 = 0.021320 0.000380 -0.003180 -0.001690 S7 5 0.558776 0.307368 0.252695 11.000000 0.021650 0.029030 = 0.021510 -0.000800 0.002210 0.001610 S8 5 0.457851 0.219841 0.280553 11.000000 0.020310 0.026500 = 0.025290 0.000680 -0.001900 0.000640 S9 5 0.569006 0.243175 0.356562 11.000000 0.021930 0.027890 = 0.017490 -0.002350 -0.000150 0.002910 S10 5 0.364435 0.350166 0.436903 11.000000 0.024540 0.029000 = 0.020950 -0.000180 0.003180 0.000760 S11 5 0.326738 0.278093 0.338662 11.000000 0.019280 0.038310 = 0.018880 0.004820 0.000620 -0.001100 S12 5 0.421206 0.228923 0.418487 11.000000 0.017630 0.027490 = 0.024610 0.000860 0.000900 -0.000030 O1 3 0.462222 0.333455 0.345706 11.000000 0.019010 0.035180 = 0.016700 0.003270 0.003830 -0.000180 O2 3 0.481037 0.402763 0.106851 11.000000 0.045590 0.057340 = 0.030260 -0.013790 0.006130 0.006980 O3 3 0.554247 0.456074 0.110816 11.000000 0.034170 0.062540 = 0.040860 0.008070 0.024850 0.000000 PART 1 O4A 3 0.364381 0.617280 0.274543 31.000000 0.100880 0.013660 = 0.054370 0.006670 0.038450 -0.006710 PART 2 O4B 3 0.408805 0.608202 0.296426 -31.000000 0.088260 0.041330 = 0.056370 -0.020210 0.040450 -0.028080 PART 0 O5 3 0.340205 0.602935 0.347692 11.000000 0.057990 0.034910 = 0.039760 -0.007770 0.009810 -0.001100 O6 3 0.203102 0.399823 0.217597 11.000000 0.029440 0.057750 = 0.051120 -0.012700 0.003970 0.000080 O7 3 0.221901 0.359260 0.152227 11.000000 0.034250 0.052730 = 0.039890 -0.007210 -0.007420 0.000530 O8 3 0.660053 0.558987 0.375343 11.000000 0.047770 0.029670 = 0.062780 0.008540 0.005350 -0.000350 O9 3 0.729159 0.510911 0.346036 11.000000 0.039610 0.045200 = 0.070180 0.007500 0.015280 -0.006020 O10 3 0.479592 0.467479 0.576882 11.000000 0.069120 0.046130 = 0.039210 0.000490 0.017690 0.003600 O11 3 0.465181 0.545518 0.546181 11.000000 0.086390 0.038360 = 0.050580 -0.005380 0.018130 0.018340 O12 3 0.727059 0.317112 0.506179 11.000000 0.022440 0.052820 = 0.054890 0.018470 -0.004570 0.003480 O13 3 0.667812 0.275162 0.553153 11.000000 0.028820 0.066050 = 0.045190 0.029080 -0.002100 0.006280 O14 3 0.755294 0.250877 0.277514 11.000000 0.035280 0.070110 = 0.053460 0.012130 -0.015030 -0.000950 O15 3 0.753984 0.309208 0.221456 11.000000 0.024190 0.057840 = 0.056240 0.009160 0.011600 -0.003580 O16 3 0.521496 0.210329 0.115381 11.000000 0.092940 0.052150 = 0.020540 0.009950 0.005930 0.010380 O17 3 0.431556 0.184850 0.124218 11.000000 0.065200 0.083960 = 0.042170 -0.027940 -0.028080 0.023300 O18 3 0.592645 0.052732 0.333744 11.000000 0.055160 0.023300 = 0.031780 -0.005610 -0.007470 0.000520 O19 3 0.617086 0.082013 0.404271 11.000000 0.061620 0.035160 = 0.026900 0.003950 -0.004500 0.012490 O20 3 0.152874 0.355075 0.419778 11.000000 0.026810 0.065670 = 0.061330 -0.011440 -0.001160 0.012110 O21 3 0.186766 0.422196 0.457514 11.000000 0.036370 0.061010 = 0.099780 -0.023040 -0.006840 0.018670 O22 3 0.256828 0.102055 0.382638 11.000000 0.051050 0.038130 = 0.034330 0.003520 -0.006030 -0.012080 O23 3 0.251299 0.121238 0.306507 11.000000 0.067910 0.053270 = 0.037450 -0.003530 -0.009550 -0.014180 O24 3 0.338995 0.220277 0.582942 11.000000 0.046560 0.107170 = 0.023190 0.008070 0.009120 0.020080 O25 3 0.426326 0.191122 0.574351 11.000000 0.049480 0.071220 = 0.034620 0.006100 -0.002420 0.018520 N1 4 0.426904 0.446263 0.180879 11.000000 0.027530 0.023330 = 0.024820 0.002600 0.000250 -0.001760 AFIX 23 H1 2 0.417449 0.417743 0.163815 11.000000 -1.200000 H1A 2 0.407530 0.473444 0.168250 11.000000 -1.200000 AFIX 0 N2 4 0.393197 0.514697 0.260261 11.000000 0.026630 0.029910 = 0.019730 -0.001440 0.003140 0.007330 AFIX 23 H2 2 0.429126 0.527106 0.265413 11.000000 -1.200000 H2A 2 0.379685 0.529736 0.233469 11.000000 -1.200000 AFIX 0 N3 4 0.313798 0.432418 0.227324 11.000000 0.019410 0.029020 = 0.015890 0.003740 -0.003110 0.004750 AFIX 23 H3 2 0.290513 0.432378 0.253065 11.000000 -1.200000 H3A 2 0.305808 0.461297 0.210256 11.000000 -1.200000 AFIX 0 N4 4 0.613094 0.475251 0.420930 11.000000 0.028720 0.030320 = 0.017540 0.000520 0.001240 -0.003230 AFIX 23 H4 2 0.587797 0.500089 0.411889 11.000000 -1.200000 H4A 2 0.631611 0.486698 0.447169 11.000000 -1.200000 AFIX 0 N5 4 0.544033 0.437756 0.501473 11.000000 0.026320 0.038420 = 0.023210 -0.004800 0.002510 0.000210 AFIX 23 H5 2 0.527042 0.412441 0.518793 11.000000 -1.200000 H5A 2 0.575745 0.448448 0.517380 11.000000 -1.200000 AFIX 0 N6 4 0.641817 0.375154 0.467503 11.000000 0.012510 0.042280 = 0.028890 0.003880 -0.003850 -0.000760 AFIX 23 H6 2 0.665514 0.363501 0.444346 11.000000 -1.200000 H6A 2 0.660915 0.399718 0.484225 11.000000 -1.200000 AFIX 0 N7 4 0.645985 0.224779 0.268586 11.000000 0.026530 0.029460 = 0.024430 0.002750 0.008100 0.004640 AFIX 23 H7 2 0.662989 0.225326 0.297465 11.000000 -1.200000 H7A 2 0.657102 0.195237 0.253804 11.000000 -1.200000 AFIX 0 N8 4 0.547269 0.200229 0.207616 11.000000 0.035910 0.039230 = 0.010040 -0.003090 -0.001050 0.008810 AFIX 23 H8 2 0.561114 0.225763 0.188736 11.000000 -1.200000 H8A 2 0.569062 0.171605 0.202636 11.000000 -1.200000 AFIX 0 N9 4 0.561760 0.146559 0.300135 11.000000 0.023240 0.032610 = 0.014090 0.000850 -0.000310 0.000650 AFIX 23 H9 2 0.525808 0.133411 0.303240 11.000000 -1.200000 H9A 2 0.580541 0.127572 0.277990 11.000000 -1.200000 AFIX 0 N10 4 0.250682 0.301134 0.424017 11.000000 0.014880 0.039710 = 0.024520 0.008040 0.006830 0.004820 AFIX 23 H10 2 0.236524 0.304718 0.394291 11.000000 -1.200000 H10A 2 0.227040 0.279300 0.439942 11.000000 -1.200000 AFIX 0 N11 4 0.295911 0.195415 0.407904 11.000000 0.017330 0.039230 = 0.019780 -0.000550 0.001570 0.001040 AFIX 23 H11 2 0.322853 0.170810 0.413655 11.000000 -1.200000 H11A 2 0.266700 0.190482 0.428674 11.000000 -1.200000 AFIX 0 N12 4 0.332148 0.251221 0.491290 11.000000 0.018590 0.032270 = 0.012920 0.004280 -0.000830 -0.002340 AFIX 23 H12 2 0.338477 0.280977 0.507555 11.000000 -1.200000 H12A 2 0.296952 0.239220 0.499667 11.000000 -1.200000 AFIX 0 C1 1 0.522197 0.426803 0.211093 11.000000 0.025400 0.041100 = 0.032440 0.007650 0.008180 0.003080 AFIX 23 H1B 2 0.562442 0.437386 0.209923 11.000000 -1.200000 H1C 2 0.520351 0.389800 0.204123 11.000000 -1.200000 AFIX 0 C2 1 0.489168 0.455853 0.174821 11.000000 0.016630 0.034710 = 0.024080 0.006430 0.002260 0.001800 AFIX 13 H2B 2 0.496903 0.493219 0.178290 11.000000 -1.200000 AFIX 0 C3 1 0.509788 0.437700 0.125938 11.000000 0.038880 0.031040 = 0.033230 -0.002010 0.007420 0.012300 C4 1 0.372358 0.496694 0.341467 11.000000 0.034300 0.026880 = 0.021610 0.001890 0.003640 0.009730 AFIX 23 H4B 2 0.348092 0.505115 0.368570 11.000000 -1.200000 H4C 2 0.412313 0.502984 0.350274 11.000000 -1.200000 AFIX 0 C5 1 0.356313 0.530125 0.300030 11.000000 0.024840 0.034110 = 0.018110 -0.000790 0.012610 -0.000300 AFIX 13 H5B 2 0.316234 0.522088 0.291418 11.000000 -1.200000 AFIX 0 C6 1 0.359708 0.586913 0.311111 11.000000 0.070150 0.028830 = 0.042860 0.003060 0.027950 0.006400 C7 1 0.322770 0.339653 0.222661 11.000000 0.030940 0.029240 = 0.025340 -0.001280 0.000570 -0.007330 AFIX 23 H7B 2 0.317011 0.309253 0.202670 11.000000 -1.200000 H7C 2 0.301731 0.334389 0.252153 11.000000 -1.200000 AFIX 0 C8 1 0.300986 0.386402 0.198291 11.000000 0.026030 0.035920 = 0.017660 0.001250 0.003430 0.003870 AFIX 13 H8B 2 0.321354 0.389861 0.167861 11.000000 -1.200000 AFIX 0 C9 1 0.236791 0.381520 0.188212 11.000000 0.028740 0.029690 = 0.031390 0.008150 -0.000680 -0.001640 C10 1 0.625521 0.441202 0.342092 11.000000 0.025530 0.037330 = 0.026830 0.005830 -0.002620 -0.007260 AFIX 23 H10B 2 0.653038 0.435411 0.316566 11.000000 -1.200000 H10C 2 0.594414 0.462935 0.330138 11.000000 -1.200000 AFIX 0 C11 1 0.654487 0.466915 0.383434 11.000000 0.020240 0.035570 = 0.023060 0.003160 0.005660 -0.003770 AFIX 13 H11B 2 0.684604 0.443444 0.395380 11.000000 -1.200000 AFIX 0 C12 1 0.683224 0.517092 0.366961 11.000000 0.036820 0.040500 = 0.034120 0.001420 0.001480 -0.001550 C13 1 0.455937 0.464860 0.465347 11.000000 0.024470 0.044690 = 0.037510 -0.008610 -0.000280 -0.002730 AFIX 23 H13 2 0.428794 0.493291 0.460959 11.000000 -1.200000 H13A 2 0.435504 0.435748 0.479594 11.000000 -1.200000 AFIX 0 C14 1 0.503973 0.481577 0.496678 11.000000 0.036410 0.023570 = 0.030760 -0.001450 0.003320 0.008340 AFIX 13 H14 2 0.524277 0.510724 0.481543 11.000000 -1.200000 AFIX 0 C15 1 0.480455 0.499502 0.544047 11.000000 0.053090 0.038270 = 0.038450 -0.014000 0.008840 -0.006230 C16 1 0.589527 0.295774 0.472224 11.000000 0.030210 0.027550 = 0.025530 -0.000380 -0.011950 0.006180 AFIX 23 H16 2 0.580039 0.266015 0.492055 11.000000 -1.200000 H16A 2 0.609177 0.283365 0.443891 11.000000 -1.200000 AFIX 0 C17 1 0.626718 0.332612 0.498549 11.000000 0.015300 0.034120 = 0.021420 0.006380 -0.005210 0.000610 AFIX 13 H17 2 0.603834 0.346947 0.524831 11.000000 -1.200000 AFIX 0 C18 1 0.679197 0.305354 0.520095 11.000000 0.031810 0.034010 = 0.027870 0.002250 -0.017480 0.008840 C19 1 0.635600 0.316953 0.257807 11.000000 0.019620 0.029490 = 0.036870 0.001470 0.008530 0.000220 AFIX 23 H19 2 0.647358 0.346456 0.238489 11.000000 -1.200000 H19A 2 0.645637 0.324312 0.290663 11.000000 -1.200000 AFIX 0 C20 1 0.666372 0.268768 0.241436 11.000000 0.019140 0.035300 = 0.018780 -0.002180 0.006420 0.005530 AFIX 13 H20 2 0.657927 0.262955 0.207662 11.000000 -1.200000 AFIX 0 C21 1 0.731212 0.276703 0.247675 11.000000 0.022600 0.044010 = 0.033690 -0.010450 0.005630 0.000760 C22 1 0.446083 0.223268 0.217431 11.000000 0.028960 0.049490 = 0.023320 0.001020 -0.003920 0.011740 AFIX 23 H22 2 0.406787 0.212785 0.210061 11.000000 -1.200000 H22A 2 0.451473 0.258810 0.206496 11.000000 -1.200000 AFIX 0 C23 1 0.487136 0.188615 0.193184 11.000000 0.038320 0.032120 = 0.017340 -0.006630 0.001590 0.002010 AFIX 13 H23 2 0.478209 0.152513 0.201904 11.000000 -1.200000 AFIX 0 C24 1 0.480830 0.194448 0.139276 11.000000 0.069580 0.026800 = 0.037150 -0.009220 -0.023490 0.018550 C25 1 0.565868 0.178175 0.379498 11.000000 0.028340 0.031710 = 0.015350 0.006150 0.002980 0.005040 AFIX 23 H25 2 0.586137 0.176458 0.409697 11.000000 -1.200000 H25A 2 0.525900 0.168324 0.384878 11.000000 -1.200000 AFIX 0 C26 1 0.592285 0.142391 0.345806 11.000000 0.029910 0.028910 = 0.018210 0.001240 0.006750 0.000940 AFIX 13 H26 2 0.631281 0.155913 0.340008 11.000000 -1.200000 AFIX 0 C27 1 0.600165 0.088004 0.361985 11.000000 0.025870 0.034930 = 0.015480 0.002470 0.008360 0.006590 C28 1 0.296986 0.383755 0.428000 11.000000 0.024340 0.030760 = 0.024520 -0.005710 0.000550 0.001160 AFIX 23 H28 2 0.297770 0.417125 0.444239 11.000000 -1.200000 H28A 2 0.290901 0.390047 0.394312 11.000000 -1.200000 AFIX 0 C29 1 0.249613 0.351230 0.447133 11.000000 0.019360 0.032600 = 0.031850 -0.002560 0.005570 0.001720 AFIX 13 H29 2 0.256595 0.345866 0.481195 11.000000 -1.200000 AFIX 0 C30 1 0.191756 0.378631 0.441479 11.000000 0.015740 0.046260 = 0.038520 -0.000400 0.007750 0.006050 C31 1 0.315252 0.210700 0.324777 11.000000 0.026600 0.044600 = 0.028970 -0.005230 -0.005150 -0.005810 AFIX 23 H31 2 0.300017 0.207387 0.292738 11.000000 -1.200000 H31A 2 0.351617 0.191933 0.326363 11.000000 -1.200000 AFIX 0 C32 1 0.273778 0.188450 0.359402 11.000000 0.028710 0.032850 = 0.017890 0.001810 -0.005420 -0.003950 AFIX 13 H32 2 0.237892 0.208573 0.356890 11.000000 -1.200000 AFIX 0 C33 1 0.259028 0.132068 0.349001 11.000000 0.021600 0.043060 = 0.035680 -0.004160 -0.002760 -0.009240 C34 1 0.431591 0.226529 0.482213 11.000000 0.020950 0.034760 = 0.035370 0.010250 -0.002970 -0.000410 AFIX 23 H34 2 0.460678 0.200668 0.490053 11.000000 -1.200000 H34A 2 0.444818 0.260154 0.493670 11.000000 -1.200000 AFIX 0 C35 1 0.375804 0.212755 0.505307 11.000000 0.022910 0.028280 = 0.024790 0.001680 -0.008270 0.001750 AFIX 13 H35 2 0.363637 0.178753 0.492961 11.000000 -1.200000 AFIX 0 C36 1 0.380879 0.208257 0.559066 11.000000 0.031730 0.038150 = 0.027150 0.003140 -0.000850 -0.001170 Rh5 6 0.320655 0.860531 0.676726 11.000000 0.019590 0.028210 = 0.024320 0.000950 0.002540 0.000550 Rh6 6 0.527509 1.009700 0.597162 11.000000 0.023140 0.028150 = 0.027220 0.002260 -0.002130 -0.002360 Rh7 6 0.479180 0.778629 0.502163 11.000000 0.023470 0.029540 = 0.019960 -0.000180 -0.000510 0.000000 Rh8 6 0.595218 0.801025 0.714562 11.000000 0.020690 0.034000 = 0.024140 0.002950 -0.002290 0.001880 Zn5 7 0.428708 0.893221 0.578260 11.000000 0.020650 0.030400 = 0.024320 0.002200 -0.000310 -0.000060 Zn6 7 0.480180 0.902557 0.681615 11.000000 0.021920 0.030810 = 0.023630 0.000170 -0.000030 0.001000 Zn7 7 0.457776 0.791791 0.636889 11.000000 0.022000 0.029690 = 0.023900 0.000330 0.000190 0.000940 Zn8 7 0.555726 0.861260 0.594467 11.000000 0.020400 0.032110 = 0.023370 0.000080 0.001000 -0.000260 S13 5 0.348943 0.918201 0.619561 11.000000 0.024730 0.033370 = 0.025520 0.003420 0.002590 0.001460 S14 5 0.400651 0.873009 0.723875 11.000000 0.023840 0.034020 = 0.025600 0.001880 0.003750 0.001080 S15 5 0.358880 0.786055 0.643356 11.000000 0.021890 0.028500 = 0.031060 -0.001360 0.001000 0.001530 S16 5 0.465676 0.968587 0.545595 11.000000 0.025280 0.034500 = 0.029400 0.004350 -0.002940 -0.004800 S17 5 0.474030 0.989276 0.663656 11.000000 0.031040 0.032230 = 0.027400 0.001730 0.001420 0.002500 S18 5 0.592946 0.942775 0.603927 11.000000 0.022730 0.030020 = 0.031370 -0.001080 -0.002970 -0.001940 S19 5 0.403531 0.831722 0.522829 11.000000 0.023890 0.031440 = 0.026490 0.000990 -0.001170 0.001160 S20 5 0.492448 0.741373 0.575789 11.000000 0.028380 0.033640 = 0.020610 -0.000200 -0.000430 0.002550 S21 5 0.548383 0.840542 0.515063 11.000000 0.023680 0.037290 = 0.023690 -0.000740 -0.000050 -0.004020 S22 5 0.566515 0.886222 0.719101 11.000000 0.026310 0.035910 = 0.031260 0.000820 -0.005220 0.002150 S23 5 0.503635 0.767986 0.707002 11.000000 0.021540 0.037580 = 0.027150 0.005130 -0.001410 -0.000540 S24 5 0.614104 0.802943 0.634130 11.000000 0.028430 0.036680 = 0.024590 0.002300 0.001410 0.003710 N13 4 0.249032 0.854218 0.634327 11.000000 0.020430 0.032980 = 0.036950 0.005380 -0.000090 0.004420 AFIX 23 H13B 2 0.232233 0.822988 0.639363 11.000000 -1.200000 H13C 2 0.223402 0.879137 0.642504 11.000000 -1.200000 AFIX 0 N14 4 0.286457 0.922256 0.712803 11.000000 0.024270 0.040700 = 0.022560 0.002090 0.006530 0.000320 AFIX 23 H14A 2 0.262924 0.940246 0.693186 11.000000 -1.200000 H14B 2 0.264960 0.910290 0.737247 11.000000 -1.200000 AFIX 0 N15 4 0.286118 0.810814 0.726588 11.000000 0.026600 0.036520 = 0.037020 0.000820 0.012290 -0.002100 AFIX 23 H15 2 0.303276 0.816927 0.754863 11.000000 -1.200000 H15A 2 0.248168 0.817992 0.729867 11.000000 -1.200000 AFIX 0 N16 4 0.472977 1.073317 0.589335 11.000000 0.037580 0.030490 = 0.036720 0.007670 0.004100 0.006640 AFIX 23 H16B 2 0.453963 1.078413 0.616966 11.000000 -1.200000 H16C 2 0.494665 1.101882 0.583797 11.000000 -1.200000 AFIX 0 N17 4 0.580192 1.049173 0.644287 11.000000 0.040690 0.033910 = 0.032380 -0.000540 -0.009920 0.000850 AFIX 23 H17A 2 0.616946 1.047864 0.633663 11.000000 -1.200000 H17B 2 0.569417 1.082934 0.645188 11.000000 -1.200000 AFIX 0 N18 4 0.575184 1.029423 0.538616 11.000000 0.023910 0.035720 = 0.026900 0.008330 -0.005970 -0.008760 AFIX 23 H18 2 0.552387 1.046441 0.517728 11.000000 -1.200000 H18A 2 0.603763 1.051276 0.547454 11.000000 -1.200000 AFIX 0 N19 4 0.466879 0.808340 0.434793 11.000000 0.031190 0.034150 = 0.012840 0.000440 -0.009320 -0.000930 AFIX 23 H19B 2 0.494387 0.832399 0.428933 11.000000 -1.200000 H19C 2 0.471237 0.782422 0.413414 11.000000 -1.200000 AFIX 0 N20 4 0.419819 0.718535 0.491598 11.000000 0.032480 0.031590 = 0.026880 0.001630 -0.004900 0.002020 AFIX 23 H20A 2 0.391073 0.729947 0.472589 11.000000 -1.200000 H20B 2 0.437515 0.691780 0.476739 11.000000 -1.200000 AFIX 0 N21 4 0.546115 0.732726 0.477503 11.000000 0.026290 0.031240 = 0.027620 0.000670 0.003650 0.005240 AFIX 23 H21 2 0.555487 0.709095 0.499974 11.000000 -1.200000 H21A 2 0.534290 0.715241 0.451418 11.000000 -1.200000 AFIX 0 N22 4 0.583744 0.801072 0.787015 11.000000 0.032660 0.036200 = 0.031380 0.002850 -0.007580 0.004360 PART 1 AFIX 23 H22B 2 0.571579 0.769334 0.796485 21.000000 -1.200000 H22C 2 0.617799 0.807657 0.801427 21.000000 -1.200000 PART 2 AFIX 23 H22D 2 0.550572 0.784212 0.793875 -21.000000 -1.200000 H22E 2 0.612966 0.783170 0.800576 -21.000000 -1.200000 PART 0 AFIX 0 N23 4 0.620318 0.724377 0.715064 11.000000 0.024430 0.034590 = 0.035810 0.004560 -0.002570 -0.000370 PART 1 AFIX 23 H23A 2 0.637075 0.717093 0.686857 21.000000 -1.200000 H23B 2 0.647439 0.720252 0.737810 21.000000 -1.200000 PART 2 AFIX 23 H23C 2 0.655259 0.721207 0.701133 -21.000000 -1.200000 H23D 2 0.623282 0.713042 0.745349 -21.000000 -1.200000 PART 0 AFIX 0 N24 4 0.679829 0.827554 0.722021 11.000000 0.023010 0.043390 = 0.040470 -0.000540 -0.002240 0.001570 AFIX 23 H24 2 0.679424 0.862000 0.728379 11.000000 -1.200000 H24A 2 0.696631 0.811174 0.746822 11.000000 -1.200000 AFIX 0 O26 3 0.480612 0.862388 0.623034 11.000000 0.017690 0.029450 = 0.020140 0.000640 0.005790 0.003230 C37 1 0.291588 0.909521 0.576581 11.000000 0.023730 0.046120 = 0.034900 -0.001720 -0.010120 0.004990 AFIX 23 H37 2 0.263598 0.937455 0.579890 11.000000 -1.200000 H37A 2 0.307464 0.911077 0.544642 11.000000 -1.200000 AFIX 0 C38 1 0.262961 0.859393 0.583715 11.000000 0.025440 0.048550 = 0.032510 -0.006530 -0.009400 0.001300 AFIX 23 H38 2 0.288270 0.831238 0.573844 11.000000 -1.200000 H38A 2 0.227885 0.857732 0.564835 11.000000 -1.200000 AFIX 0 C39 1 0.374727 0.926877 0.758265 11.000000 0.034390 0.036600 = 0.031280 -0.007930 0.002430 0.004450 AFIX 23 H39 2 0.357522 0.914049 0.787506 11.000000 -1.200000 H39A 2 0.406916 0.949302 0.766690 11.000000 -1.200000 AFIX 0 C40 1 0.331191 0.957395 0.731328 11.000000 0.031340 0.031000 = 0.034000 -0.000170 -0.005620 -0.001790 AFIX 23 H40 2 0.313691 0.983225 0.752037 11.000000 -1.200000 H40A 2 0.349800 0.975489 0.705154 11.000000 -1.200000 AFIX 0 C41 1 0.350178 0.745209 0.695913 11.000000 0.028230 0.033630 = 0.049710 0.015540 0.008250 -0.005260 AFIX 23 H41 2 0.353320 0.708656 0.687441 11.000000 -1.200000 H41A 2 0.379699 0.753265 0.719322 11.000000 -1.200000 AFIX 0 C42 1 0.292524 0.756499 0.715083 11.000000 0.040440 0.033040 = 0.044520 0.016170 0.004420 -0.005410 AFIX 23 H42 2 0.263494 0.746719 0.691806 11.000000 -1.200000 H42A 2 0.286204 0.735769 0.743499 11.000000 -1.200000 AFIX 0 C43 1 0.407150 1.014280 0.551089 11.000000 0.027310 0.048920 = 0.054570 0.015190 -0.009530 -0.003270 AFIX 23 H43 2 0.380762 1.010392 0.524475 11.000000 -1.200000 H43A 2 0.385905 1.007706 0.580259 11.000000 -1.200000 AFIX 0 C44 1 0.431368 1.068283 0.551744 11.000000 0.030300 0.044060 = 0.051710 0.011090 -0.007680 0.007300 AFIX 23 H44 2 0.449651 1.075767 0.521418 11.000000 -1.200000 H44A 2 0.400364 1.093226 0.556459 11.000000 -1.200000 AFIX 0 C45 1 0.516374 1.023871 0.707328 11.000000 0.075620 0.050280 = 0.012000 -0.003080 -0.003340 -0.006890 AFIX 23 H45 2 0.500393 1.058464 0.711977 11.000000 -1.200000 H45A 2 0.514740 1.005544 0.737512 11.000000 -1.200000 AFIX 0 C46 1 0.577989 1.028204 0.691347 11.000000 0.038230 0.048010 = 0.049700 0.003210 -0.016490 -0.004780 AFIX 23 H46 2 0.599174 1.050691 0.712956 11.000000 -1.200000 H46A 2 0.595984 0.994046 0.691801 11.000000 -1.200000 AFIX 0 C47 1 0.635035 0.953453 0.550782 11.000000 0.030300 0.040900 = 0.040030 0.005830 0.006570 0.005150 AFIX 23 H47 2 0.669884 0.972623 0.558719 11.000000 -1.200000 H47A 2 0.646381 0.920167 0.537307 11.000000 -1.200000 AFIX 0 C48 1 0.600637 0.983480 0.515021 11.000000 0.031550 0.042270 = 0.036460 -0.001140 0.000610 -0.004110 AFIX 23 H48 2 0.625436 0.994511 0.489050 11.000000 -1.200000 H48A 2 0.570228 0.961649 0.502041 11.000000 -1.200000 AFIX 0 C49 1 0.399098 0.867883 0.468248 11.000000 0.042610 0.032140 = 0.035570 0.002700 -0.007660 -0.001330 AFIX 23 H49 2 0.360934 0.883168 0.464994 11.000000 -1.200000 H49A 2 0.427363 0.895826 0.468331 11.000000 -1.200000 AFIX 0 C50 1 0.410467 0.832066 0.428117 11.000000 0.032460 0.032990 = 0.025830 0.003950 -0.010220 -0.004900 AFIX 23 H50 2 0.380898 0.805273 0.426946 11.000000 -1.200000 H50A 2 0.409637 0.851156 0.398308 11.000000 -1.200000 AFIX 0 C51 1 0.442832 0.687024 0.570869 11.000000 0.057560 0.028810 = 0.035550 0.004570 0.000140 -0.010420 AFIX 23 H51 2 0.463456 0.656342 0.559943 11.000000 -1.200000 H51A 2 0.426337 0.679340 0.601842 11.000000 -1.200000 AFIX 0 C52 1 0.395378 0.700192 0.536335 11.000000 0.041750 0.040930 = 0.029120 0.004700 0.000520 -0.011240 AFIX 23 H52 2 0.371835 0.669538 0.530559 11.000000 -1.200000 H52A 2 0.370777 0.727024 0.549829 11.000000 -1.200000 AFIX 0 C53 1 0.610004 0.799374 0.506326 11.000000 0.020220 0.059050 = 0.044320 -0.002760 0.013910 -0.007750 AFIX 23 H53 2 0.643866 0.820344 0.499347 11.000000 -1.200000 H53A 2 0.617578 0.779305 0.534930 11.000000 -1.200000 AFIX 0 C54 1 0.597385 0.763598 0.465587 11.000000 0.027850 0.049420 = 0.022710 -0.007290 0.005860 -0.004310 AFIX 23 H54 2 0.590416 0.783676 0.436885 11.000000 -1.200000 H54A 2 0.630121 0.740762 0.459981 11.000000 -1.200000 AFIX 0 C55 1 0.552985 0.889906 0.781946 11.000000 0.089410 0.058470 = 0.026690 -0.004500 -0.005380 0.023500 PART 1 AFIX 23 H55 2 0.586656 0.904449 0.797690 21.000000 -1.200000 H55A 2 0.520651 0.913180 0.787628 21.000000 -1.200000 PART 2 AFIX 23 H55B 2 0.565388 0.923700 0.793612 -21.000000 -1.200000 H55C 2 0.511735 0.886905 0.787579 -21.000000 -1.200000 PART 1 AFIX 0 C56A 1 0.540621 0.841091 0.801612 21.000000 0.026030 0.048530 = 0.034050 -0.006100 0.011890 0.013320 AFIX 23 H56A 2 0.502408 0.830139 0.791471 21.000000 -1.200000 H56B 2 0.540335 0.843863 0.836058 21.000000 -1.200000 PART 2 AFIX 0 C56B 1 0.581575 0.851056 0.807196 -21.000000 0.085970 0.051690 = 0.034810 0.023340 -0.010980 0.026700 AFIX 23 H56C 2 0.563335 0.848105 0.838182 -21.000000 -1.200000 H56D 2 0.621007 0.862579 0.812482 -21.000000 -1.200000 PART 0 AFIX 0 C57 1 0.523099 0.701337 0.696360 11.000000 0.031370 0.032670 = 0.072540 0.006780 -0.015680 -0.003240 PART 1 AFIX 23 H57 2 0.491093 0.678924 0.705270 21.000000 -1.200000 H57A 2 0.530440 0.696423 0.662650 21.000000 -1.200000 PART 2 AFIX 23 H57B 2 0.510514 0.680616 0.723332 -21.000000 -1.200000 H57C 2 0.502153 0.689108 0.668597 -21.000000 -1.200000 PART 1 AFIX 0 C58A 1 0.574418 0.686373 0.723360 21.000000 0.015340 0.036350 = 0.035100 0.006300 -0.004540 0.010360 AFIX 23 H58A 2 0.565258 0.685006 0.757044 21.000000 -1.200000 H58B 2 0.587234 0.652028 0.713475 21.000000 -1.200000 PART 2 AFIX 0 C58B 1 0.578195 0.692999 0.689575 -21.000000 0.029010 0.038160 = 0.028660 0.000030 -0.002870 -0.012030 AFIX 23 H58C 2 0.585738 0.697178 0.655812 -21.000000 -1.200000 H58D 2 0.585749 0.656771 0.697291 -21.000000 -1.200000 PART 0 AFIX 0 C59 1 0.682115 0.837068 0.636607 11.000000 0.027860 0.047690 = 0.028130 0.002650 0.003490 0.001190 AFIX 23 H59 2 0.704324 0.830377 0.607950 11.000000 -1.200000 H59A 2 0.675529 0.874320 0.639068 11.000000 -1.200000 AFIX 0 C60 1 0.713932 0.818156 0.678845 11.000000 0.026290 0.054330 = 0.038980 0.002620 0.010800 -0.003270 AFIX 23 H60 2 0.721566 0.781140 0.675599 11.000000 -1.200000 H60A 2 0.750730 0.836120 0.681237 11.000000 -1.200000 AFIX 0 O27 3 0.529885 0.097590 0.465547 11.000000 0.043090 0.061890 = 0.040980 0.014160 -0.001480 -0.002180 O28 3 0.682333 0.997535 0.410846 11.000000 0.047720 0.048140 = 0.052640 -0.000500 0.007160 0.002650 O29 3 0.516226 0.720710 0.844568 11.000000 0.046000 0.061140 = 0.039030 -0.002640 -0.000910 -0.004960 O30 3 0.650908 0.705977 0.822817 11.000000 0.031110 0.074550 = 0.030970 0.002220 -0.001900 0.003270 O31 3 0.173322 0.763651 0.640142 11.000000 0.039000 0.051210 = 0.046350 -0.001060 -0.004640 -0.009550 O32 3 0.086910 0.380669 0.209184 11.000000 0.035160 0.075560 = 0.054950 0.005900 -0.010440 -0.001450 O33 3 0.482008 0.580786 0.637760 11.000000 0.042880 0.059800 = 0.055160 0.001920 0.004890 0.003080 O34 3 0.656358 0.423032 0.568515 11.000000 0.055890 0.056530 = 0.057680 -0.004980 -0.020900 -0.005430 O35 3 0.302279 0.736547 0.450573 11.000000 0.045560 0.058490 = 0.047700 0.001510 0.004650 0.001610 O36 3 0.341607 0.090824 0.449144 11.000000 0.060840 0.075210 = 0.057960 -0.008990 -0.005570 0.015810 O37 3 0.642013 0.204507 0.130785 11.000000 0.064530 0.045220 = 0.050470 0.009410 0.020830 0.002030 O38 3 0.604164 0.615387 0.440889 11.000000 0.063300 0.065910 = 0.066630 0.012580 0.017790 0.007970 O39 3 0.293111 0.320978 0.085712 11.000000 0.047770 0.055750 = 0.042680 -0.003210 -0.002410 0.001350 O40 3 0.441934 0.650093 0.803254 11.000000 0.044920 0.057730 = 0.065030 -0.013460 0.005730 -0.004150 O41 3 0.162870 0.504111 0.207666 11.000000 0.067070 0.057160 = 0.050920 -0.002770 -0.001670 0.008220 O42 3 0.366000 0.401528 0.082389 11.000000 0.046570 0.052310 = 0.081880 0.005600 0.008930 0.003390 O43 3 0.046197 0.344927 0.454313 11.000000 0.053470 0.048280 = 0.071560 -0.011150 -0.004810 0.002000 O44 3 0.213063 0.385723 0.312129 11.000000 0.060600 0.070890 = 0.051600 -0.002120 -0.005580 -0.013620 O45 3 0.442409 0.056415 0.413341 11.000000 0.042300 0.073320 = 0.085490 -0.020270 -0.007660 0.001790 O46 3 0.712168 0.939882 0.719596 11.000000 0.045290 0.065990 = 0.077360 -0.001780 -0.003150 -0.003200 O47 3 0.490762 0.615996 0.479421 11.000000 0.062340 0.050320 = 0.057460 0.000060 0.001550 0.001530 O48 3 0.152910 0.295991 0.340054 11.000000 0.053510 0.060280 = 0.052850 0.001030 0.003010 0.000620 O49 3 0.242239 0.830970 0.449774 11.000000 0.065290 0.074180 = 0.065940 0.009880 0.015440 0.010100 O50 3 0.274505 0.519301 0.176574 11.000000 0.069850 0.064250 = 0.066740 0.033710 0.003300 0.021430 O51 3 0.555783 0.258830 0.582696 11.000000 0.059130 0.099420 = 0.046960 0.021250 0.014190 -0.000850 O52 3 0.621462 0.523027 0.541152 11.000000 0.064960 0.066010 = 0.089910 -0.012650 -0.011490 -0.010680 O53 3 0.589261 0.602005 0.603327 11.000000 0.048440 0.099610 = 0.072620 0.035770 0.009560 0.007990 O54 3 0.162933 0.860787 0.714236 11.000000 0.061210 0.092200 = 0.084440 -0.002780 0.022710 -0.017470 O55 3 0.286399 0.099278 0.531048 11.000000 0.051640 0.064300 = 0.078780 0.005730 0.004870 0.014260 O56 3 0.626370 0.661910 0.529535 11.000000 0.064600 0.058720 = 0.063590 0.023800 -0.006050 0.011790 O57 3 0.377836 0.328772 0.565421 11.000000 0.082080 0.060050 = 0.068850 -0.014480 -0.006310 0.003070 O58 3 0.606743 0.604219 0.823998 11.000000 0.095300 0.057480 = 0.069040 0.005280 -0.008840 0.007420 O59 3 0.382032 0.484947 0.623510 11.000000 0.067350 0.085290 = 0.067320 -0.006660 0.010300 0.003080 O60 3 0.716884 0.484910 0.475001 11.000000 0.059660 0.091780 = 0.056820 -0.006010 -0.015040 -0.010680 O61 3 0.538923 0.494299 0.674072 11.000000 0.097260 0.072620 = 0.073930 0.015640 -0.029450 0.008320 O62 3 0.741264 0.562352 0.538510 11.000000 0.113750 0.071540 = 0.046440 -0.011430 0.001970 0.005580 O63 3 0.249320 0.658044 0.496371 11.000000 0.069190 0.091580 = 0.077240 0.013370 -0.005400 -0.001290 O64 3 0.748254 0.503016 0.627795 11.000000 0.065090 0.065450 = 0.194350 -0.045090 -0.020580 0.000840 O65 3 0.492523 0.354519 0.573934 11.000000 0.088220 0.115680 = 0.041310 0.007830 -0.002540 -0.037430 O66 3 0.253339 0.476980 0.516192 11.000000 0.050640 0.087170 = 0.107240 -0.037990 0.012080 -0.004410 O67 3 0.375093 0.802859 0.817704 11.000000 0.107320 0.069850 = 0.071410 0.027120 0.000690 -0.018660 O68 3 0.729769 0.325779 0.396484 11.000000 0.061000 0.145890 = 0.064880 -0.014540 -0.001860 0.031770 O69 3 0.210201 0.482086 0.350471 11.000000 0.079750 0.102710 = 0.065320 -0.015910 -0.006640 0.023060 O70 3 0.349719 0.583308 0.594294 11.000000 0.081920 0.079230 = 0.103540 0.000940 0.035770 0.014410 O71 3 0.796473 0.427989 0.371778 11.000000 0.078950 0.102000 = 0.109810 0.006110 0.013910 0.030410 O72 3 0.575531 0.389623 0.634431 11.000000 0.104150 0.112720 = 0.065990 -0.005190 -0.008930 -0.031720 O73 3 0.313153 0.567766 0.502500 11.000000 0.140160 0.101190 = 0.085000 -0.021780 0.027380 -0.033420 O74 3 0.266959 0.552591 0.407250 11.000000 0.078040 0.165710 = 0.174770 -0.030800 0.049630 -0.025960 O75 3 0.395811 0.582704 0.435435 11.000000 0.159000 0.132460 = 0.160400 0.028830 -0.049050 -0.010460 O76 3 0.659578 0.436116 0.142270 11.000000 0.073890 0.092850 = 0.176950 -0.025560 -0.030430 0.005830 O77 3 0.447565 0.090643 0.321091 11.000000 0.074340 0.120520 = 0.131580 0.053670 0.013200 -0.002350 O78 3 0.712716 0.220837 0.374847 11.000000 0.101710 0.133600 = 0.172400 0.003490 0.037020 0.030750 O79 3 0.661780 0.556079 0.665494 11.000000 0.175670 0.245800 = 0.056150 -0.043280 -0.039900 0.145080 O80 3 0.313119 0.412973 0.579440 11.000000 0.078190 0.081050 = 0.247920 -0.045310 0.003870 0.009480 O81 3 0.343233 0.058074 0.275352 11.000000 0.217480 0.136340 = 0.129540 0.014470 -0.040190 0.018410 O82 3 0.719807 0.348954 0.139451 11.000000 0.187100 0.119890 = 0.081580 0.030070 0.038060 0.058000 O83 3 0.695354 0.837009 0.836891 11.000000 0.199840 0.151690 = 0.109950 -0.064190 -0.050450 0.040150 O84 3 0.683541 0.459800 0.236875 11.000000 0.161180 0.187720 = 0.086790 0.007490 0.057220 0.025290 O85 3 0.790764 0.403262 0.249461 11.000000 0.414340 0.105790 = 0.358370 -0.037810 -0.279090 0.014620 O86 3 0.500971 0.569900 0.264927 11.000000 0.328920 0.113110 = 0.259700 0.003070 -0.078230 -0.080910 O87 3 0.701453 0.149509 0.439769 11.000000 0.246280 0.237770 = 0.192400 0.123540 -0.156820 -0.144450 O88 3 0.538313 0.559170 0.350524 11.000000 0.182890 0.174380 = 0.425360 0.093530 -0.056640 -0.061970 O89 3 0.598041 0.563220 0.733267 11.000000 0.242530 0.210390 = 0.258550 0.014680 -0.014430 0.002060 PART 1 O90A 3 0.276047 0.617660 0.201004 31.000000 0.100260 0.118290 = 0.091270 0.007610 0.044440 -0.037690 PART 2 O90B 3 0.294528 0.617141 0.227663 -31.000000 0.077670 0.049810 = 0.075390 0.011310 0.020480 0.018770 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 ; _database_code_depnum_ccdc_archive 'CCDC 959564'