# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1853 data_tac61210/rh2mobr-12/13/96 #------------------------------------------------------------------------------ _audit_creation_date 'Wed Aug 11 09:24:38 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1016.29 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H38 Br3 N6 Mo O S6 Rh2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 17.125(7) _cell_length_b 12.450(5) _cell_length_c 14.184(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3024(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a ' _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 2.232 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1972.00 _exptl_absorpt_coefficient_mu 5.892 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.583 _exptl_absorpt_correction_T_max 0.969 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.93 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3900 _reflns_number_total 3899 _reflns_number_gt 1209 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.218 _diffrn_reflns_av_sigmaI/netI 0.170 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.00432 _diffrn_orient_matrix_UB_12 0.05291 _diffrn_orient_matrix_UB_13 -0.05278 _diffrn_orient_matrix_UB_21 0.00156 _diffrn_orient_matrix_UB_22 0.06038 _diffrn_orient_matrix_UB_23 0.04645 _diffrn_orient_matrix_UB_31 0.05821 _diffrn_orient_matrix_UB_32 0.00231 _diffrn_orient_matrix_UB_33 -0.00517 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Br' 'Br' -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mo' 'Mo' -1.683 0.686 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.5063(1) 0.7500 0.8015(1) 0.0405(6) Uani 1.00 d S . . Rh(2) Rh 0.3865(1) 0.7500 0.4251(1) 0.0535(7) Uani 1.00 d S . . Mo(1) Mo 0.4454(1) 0.7500 0.6144(2) 0.0433(7) Uani 1.00 d S . . Br(1) Br 0.1037(2) 0.7500 0.4312(2) 0.069(1) Uani 1.00 d S . . Br(2) Br 0.8420(3) 0.9273(3) 0.3494(2) 0.150(1) Uani 1.00 d . . . S(1) S 0.3865(5) 0.6712(8) 0.7554(6) 0.049(3) Uani 0.50 d P . . S(2) S 0.4797(5) 0.9008(7) 0.7158(5) 0.041(3) Uani 0.50 d P . . S(3) S 0.5649(5) 0.6665(8) 0.6712(6) 0.046(3) Uani 0.50 d P . . S(4) S 0.5021(6) 0.8412(8) 0.4791(6) 0.055(3) Uani 0.50 d P . . S(5) S 0.4236(6) 0.6018(8) 0.5009(6) 0.052(3) Uani 0.50 d P . . S(6) S 0.3191(6) 0.8119(8) 0.5591(6) 0.051(3) Uani 0.50 d P . . O(1) O 0.793(1) 0.7500 0.505(1) 0.102(9) Uani 1.00 d S . . N(1) N 0.524(2) 0.603(2) 0.880(2) 0.039(7) Uiso 0.50 d P . . N(2) N 0.452(2) 0.826(3) 0.914(2) 0.053(9) Uani 0.50 d P . . N(3) N 0.613(2) 0.805(2) 0.837(2) 0.046(8) Uani 0.50 d P . . N(4) N 0.454(2) 0.7500 0.307(2) 0.14(1) Uani 1.00 d S . . N(5) N 0.289(3) 0.672(4) 0.382(2) 0.10(2) Uani 0.50 d P . . N(6) N 0.351(2) 0.908(4) 0.368(3) 0.10(2) Uani 0.50 d P . . C(1) C 0.419(2) 0.531(3) 0.782(2) 0.036(9) Uiso 0.50 d P . . C(2) C 0.455(3) 0.537(4) 0.881(3) 0.06(1) Uiso 0.50 d P . . C(3) C 0.397(2) 0.939(3) 0.799(3) 0.035(9) Uiso 0.50 d P . . C(4) C 0.432(3) 0.937(4) 0.891(4) 0.07(1) Uiso 0.50 d P . . C(5) C 0.646(1) 0.7500 0.672(2) 0.052(7) Uiso 1.00 d S . . C(6) C 0.681(2) 0.7500 0.774(2) 0.077(9) Uiso 1.00 d S . . C(7) C 0.562(2) 0.7500 0.408(2) 0.071(9) Uiso 1.00 d S . . C(8) C 0.534(2) 0.7500 0.309(2) 0.079(9) Uiso 1.00 d S . . C(9) C 0.325(6) 0.558(8) 0.532(6) 0.115(7) Uiso 0.50 d P . . C(10) C 0.289(3) 0.548(4) 0.406(3) 0.06(1) Uiso 0.50 d P . . C(11) C 0.323(4) 0.958(5) 0.514(4) 0.06(1) Uiso 0.50 d P . . C(12) C 0.294(3) 0.955(5) 0.444(4) 0.07(1) Uiso 0.50 d P . . H(1) H 0.5657 0.5634 0.8512 0.0474 Uiso 0.50 calc P . . H(2) H 0.5383 0.6201 0.9428 0.0474 Uiso 0.50 calc P . . H(3) H 0.4056 0.7879 0.9289 0.0630 Uiso 0.50 calc P . . H(4) H 0.4863 0.8254 0.9663 0.0630 Uiso 0.50 calc P . . H(5) H 0.6149 0.8802 0.8274 0.0556 Uiso 0.50 calc P . . H(6) H 0.6230 0.7889 0.9012 0.0556 Uiso 0.50 calc P . . H(7) H 0.4398 0.6877 0.2724 0.1717 Uiso 0.50 calc P . . H(8) H 0.4398 0.8123 0.2724 0.1717 Uiso 0.50 calc P . . H(9) H 0.2449 0.7038 0.4121 0.1205 Uiso 0.50 calc P . . H(10) H 0.2841 0.6798 0.3158 0.1205 Uiso 0.50 calc P . . H(11) H 0.3957 0.9531 0.3606 0.1199 Uiso 0.50 calc P . . H(12) H 0.3256 0.8999 0.3094 0.1199 Uiso 0.50 calc P . . H(13) H 0.3756 0.4829 0.7816 0.0427 Uiso 0.50 calc P . . H(14) H 0.4563 0.5072 0.7369 0.0427 Uiso 0.50 calc P . . H(15) H 0.4690 0.4667 0.9013 0.0687 Uiso 0.50 calc P . . H(16) H 0.4187 0.5672 0.9234 0.0687 Uiso 0.50 calc P . . H(17) H 0.3782 1.0087 0.7845 0.0415 Uiso 0.50 calc P . . H(18) H 0.3559 0.8886 0.7948 0.0415 Uiso 0.50 calc P . . H(19) H 0.3960 0.9641 0.9358 0.0839 Uiso 0.50 calc P . . H(20) H 0.4778 0.9801 0.8911 0.0839 Uiso 0.50 calc P . . H(21) H 0.6841 0.7241 0.6290 0.0629 Uiso 0.50 calc P . . H(22) H 0.6314 0.8209 0.6553 0.0629 Uiso 0.50 calc P . . H(23) H 0.7277 0.7910 0.7762 0.0921 Uiso 0.50 calc P . . H(24) H 0.6913 0.6788 0.7944 0.0921 Uiso 0.50 calc P . . H(25) H 0.6151 0.7500 0.4100 0.0853 Uiso 1.00 calc S . . H(26) H 0.5587 0.6794 0.4332 0.0853 Uiso 0.50 calc P . . H(27) H 0.5532 0.6877 0.2780 0.0949 Uiso 0.50 calc P . . H(28) H 0.5532 0.8123 0.2780 0.0949 Uiso 0.50 calc P . . H(29) H 0.3237 0.4910 0.5639 0.1452 Uiso 0.50 calc P . . H(30) H 0.2968 0.6099 0.5680 0.1452 Uiso 0.50 calc P . . H(31) H 0.2386 0.5176 0.4018 0.0735 Uiso 0.50 calc P . . H(32) H 0.3243 0.5095 0.3672 0.0735 Uiso 0.50 calc P . . H(33) H 0.2955 1.0041 0.5557 0.0660 Uiso 0.50 calc P . . H(34) H 0.3755 0.9812 0.5085 0.0660 Uiso 0.50 calc P . . H(35) H 0.2800 1.0265 0.4265 0.0894 Uiso 0.50 calc P . . H(36) H 0.2489 0.9120 0.4477 0.0894 Uiso 0.50 calc P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.042(1) 0.058(1) 0.0216(9) 0.0000 -0.0007(9) 0.0000 Rh(2) 0.064(2) 0.074(2) 0.023(1) 0.0000 -0.003(1) 0.0000 Mo(1) 0.045(1) 0.060(2) 0.025(1) 0.0000 -0.002(1) 0.0000 Br(1) 0.071(2) 0.102(2) 0.034(1) 0.0000 0.003(2) 0.0000 Br(2) 0.252(5) 0.102(2) 0.097(2) -0.056(3) 0.090(3) -0.037(2) S(1) 0.047(6) 0.075(7) 0.024(4) -0.011(5) 0.003(4) -0.003(5) S(2) 0.050(6) 0.048(5) 0.025(4) 0.000(5) 0.003(4) -0.006(4) S(3) 0.043(6) 0.063(6) 0.031(4) 0.009(5) 0.005(4) -0.007(4) S(4) 0.054(6) 0.067(7) 0.044(5) 0.003(6) 0.018(5) -0.018(5) S(5) 0.071(7) 0.045(6) 0.040(5) 0.007(5) -0.008(5) -0.011(5) S(6) 0.056(6) 0.057(5) 0.040(5) 0.008(5) 0.000(5) -0.001(5) O(1) 0.11(2) 0.14(2) 0.06(1) 0.0000 0.02(1) 0.0000 N(2) 0.04(2) 0.09(2) 0.03(1) -0.02(2) 0.00(1) -0.01(2) N(3) 0.06(2) 0.05(2) 0.03(1) 0.01(1) 0.00(1) 0.00(1) N(4) 0.12(3) 0.29(5) 0.02(1) 0.0000 0.02(2) 0.0000 N(5) 0.09(3) 0.16(4) 0.04(2) 0.03(3) -0.02(2) -0.01(2) N(6) 0.10(3) 0.11(3) 0.09(3) 0.06(3) 0.05(3) 0.04(3) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1209 _refine_ls_number_parameters 184 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0557 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0703 _refine_ls_wR_factor_gt 0.0703 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.383 _refine_ls_shift/su_max 0.1120 _refine_ls_shift/su_mean 0.0050 _refine_diff_density_min -1.72 _refine_diff_density_max 0.74 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) S(1) 2.366(9) 1_555 1_555 yes Rh(1) S(1) 2.366(9) 1_555 7_565 yes Rh(1) S(2) 2.282(9) 1_555 1_555 yes Rh(1) S(2) 2.282(9) 1_555 7_565 yes Rh(1) S(3) 2.347(8) 1_555 1_555 yes Rh(1) S(3) 2.347(8) 1_555 7_565 yes Rh(1) N(1) 2.17(3) 1_555 1_555 yes Rh(1) N(1) 2.17(3) 1_555 7_565 yes Rh(1) N(2) 2.07(3) 1_555 1_555 yes Rh(1) N(2) 2.07(3) 1_555 7_565 yes Rh(1) N(3) 2.02(3) 1_555 1_555 yes Rh(1) N(3) 2.02(3) 1_555 7_565 yes Rh(2) S(4) 2.41(1) 1_555 1_555 yes Rh(2) S(4) 2.41(1) 1_555 7_565 yes Rh(2) S(5) 2.228(10) 1_555 1_555 yes Rh(2) S(5) 2.228(10) 1_555 7_565 yes Rh(2) S(6) 2.353(9) 1_555 1_555 yes Rh(2) S(6) 2.353(9) 1_555 7_565 yes Rh(2) N(4) 2.04(3) 1_555 1_555 yes Rh(2) N(5) 2.03(4) 1_555 1_555 yes Rh(2) N(5) 2.03(4) 1_555 7_565 yes Rh(2) N(6) 2.21(4) 1_555 1_555 yes Rh(2) N(6) 2.21(4) 1_555 7_565 yes Mo(1) S(1) 2.445(9) 1_555 1_555 yes Mo(1) S(1) 2.445(9) 1_555 7_565 yes Mo(1) S(2) 2.437(8) 1_555 1_555 yes Mo(1) S(2) 2.437(8) 1_555 7_565 yes Mo(1) S(3) 2.433(9) 1_555 1_555 yes Mo(1) S(3) 2.433(9) 1_555 7_565 yes Mo(1) S(4) 2.432(10) 1_555 1_555 yes Mo(1) S(4) 2.432(10) 1_555 7_565 yes Mo(1) S(5) 2.477(9) 1_555 1_555 yes Mo(1) S(5) 2.477(9) 1_555 7_565 yes Mo(1) S(6) 2.43(1) 1_555 1_555 yes Mo(1) S(6) 2.43(1) 1_555 7_565 yes S(1) S(1) 1.96(2) 1_555 7_565 yes S(1) S(2) 1.91(1) 1_555 7_565 yes S(1) C(1) 1.87(4) 1_555 1_555 yes S(1) C(3) 1.52(4) 1_555 7_565 yes S(2) S(3) 1.80(1) 1_555 7_565 yes S(2) C(1) 1.64(4) 1_555 7_565 yes S(2) C(3) 1.90(4) 1_555 1_555 yes S(3) S(3) 2.08(2) 1_555 7_565 yes S(3) C(5) 1.74(2) 1_555 1_555 yes S(4) S(4) 2.27(2) 1_555 7_565 yes S(4) S(5) 1.55(1) 1_555 7_565 yes S(4) C(7) 1.83(3) 1_555 1_555 yes S(5) S(6) 2.25(1) 1_555 7_565 yes S(5) C(9) 1.8(1) 1_555 1_555 yes S(5) C(11) 1.89(7) 1_555 7_565 yes S(6) S(6) 1.54(2) 1_555 7_565 yes S(6) C(9) 1.67(9) 1_555 7_565 yes S(6) C(11) 1.93(6) 1_555 1_555 yes N(1) N(2) 1.60(4) 1_555 7_565 yes N(1) C(2) 1.44(5) 1_555 1_555 yes N(1) C(4) 1.67(6) 1_555 7_565 yes N(2) C(2) 1.77(6) 1_555 7_565 yes N(2) C(4) 1.46(6) 1_555 1_555 yes N(3) N(3) 1.36(5) 1_555 7_565 yes N(3) C(6) 1.61(4) 1_555 1_555 yes N(4) C(8) 1.37(4) 1_555 1_555 yes N(5) N(6) 1.48(5) 1_555 7_565 yes N(5) C(10) 1.57(6) 1_555 1_555 yes N(5) C(12) 1.81(7) 1_555 7_565 yes N(6) C(10) 1.31(6) 1_555 7_565 yes N(6) C(12) 1.57(6) 1_555 1_555 yes C(1) C(2) 1.54(6) 1_555 1_555 yes C(1) C(3) 0.58(5) 1_555 7_565 yes C(1) C(4) 1.61(7) 1_555 7_565 yes C(2) C(3) 1.56(6) 1_555 7_565 yes C(2) C(4) 0.54(7) 1_555 7_565 yes C(3) C(4) 1.43(6) 1_555 1_555 yes C(5) C(6) 1.55(4) 1_555 1_555 yes C(7) C(8) 1.48(4) 1_555 1_555 yes C(9) C(10) 1.89(10) 1_555 1_555 yes C(9) C(11) 0.3(1) 1_555 7_565 yes C(9) C(12) 1.4(1) 1_555 7_565 yes C(10) C(11) 1.63(7) 1_555 7_565 yes C(10) C(12) 0.55(7) 1_555 7_565 yes C(11) C(12) 1.10(7) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Rh(1) S(1) 49.0(5) 1_555 1_555 7_565 yes S(1) Rh(1) S(2) 91.2(3) 1_555 1_555 1_555 yes S(1) Rh(1) S(2) 48.6(3) 1_555 1_555 7_565 yes S(1) Rh(1) S(3) 88.2(3) 1_555 1_555 1_555 yes S(1) Rh(1) S(3) 109.7(3) 1_555 1_555 7_565 yes S(1) Rh(1) N(1) 85.1(7) 1_555 1_555 1_555 yes S(1) Rh(1) N(1) 128.1(7) 1_555 1_555 7_565 yes S(1) Rh(1) N(2) 90.7(8) 1_555 1_555 1_555 yes S(1) Rh(1) N(2) 68.5(8) 1_555 1_555 7_565 yes S(1) Rh(1) N(3) 174.7(8) 1_555 1_555 1_555 yes S(1) Rh(1) N(3) 135.8(8) 1_555 1_555 7_565 yes S(1) Rh(1) S(2) 48.6(3) 7_565 1_555 1_555 yes S(1) Rh(1) S(2) 91.2(3) 7_565 1_555 7_565 yes S(1) Rh(1) S(3) 109.7(3) 7_565 1_555 1_555 yes S(1) Rh(1) S(3) 88.2(3) 7_565 1_555 7_565 yes S(1) Rh(1) N(1) 128.1(7) 7_565 1_555 1_555 yes S(1) Rh(1) N(1) 85.1(7) 7_565 1_555 7_565 yes S(1) Rh(1) N(2) 68.5(8) 7_565 1_555 1_555 yes S(1) Rh(1) N(2) 90.7(8) 7_565 1_555 7_565 yes S(1) Rh(1) N(3) 135.8(8) 7_565 1_555 1_555 yes S(1) Rh(1) N(3) 174.7(8) 7_565 1_555 7_565 yes S(2) Rh(1) S(2) 110.7(4) 1_555 1_555 7_565 yes S(2) Rh(1) S(3) 91.7(3) 1_555 1_555 1_555 yes S(2) Rh(1) S(3) 45.7(3) 1_555 1_555 7_565 yes S(2) Rh(1) N(1) 176.3(7) 1_555 1_555 1_555 yes S(2) Rh(1) N(1) 66.7(7) 1_555 1_555 7_565 yes S(2) Rh(1) N(2) 86.8(9) 1_555 1_555 1_555 yes S(2) Rh(1) N(2) 134.1(8) 1_555 1_555 7_565 yes S(2) Rh(1) N(3) 92.0(8) 1_555 1_555 1_555 yes S(2) Rh(1) N(3) 126.1(8) 1_555 1_555 7_565 yes S(2) Rh(1) S(3) 45.7(3) 7_565 1_555 1_555 yes S(2) Rh(1) S(3) 91.7(3) 7_565 1_555 7_565 yes S(2) Rh(1) N(1) 66.7(7) 7_565 1_555 1_555 yes S(2) Rh(1) N(1) 176.3(7) 7_565 1_555 7_565 yes S(2) Rh(1) N(2) 134.1(8) 7_565 1_555 1_555 yes S(2) Rh(1) N(2) 86.8(9) 7_565 1_555 7_565 yes S(2) Rh(1) N(3) 126.1(8) 7_565 1_555 1_555 yes S(2) Rh(1) N(3) 92.0(8) 7_565 1_555 7_565 yes S(3) Rh(1) S(3) 52.6(5) 1_555 1_555 7_565 yes S(3) Rh(1) N(1) 88.1(7) 1_555 1_555 1_555 yes S(3) Rh(1) N(1) 135.8(7) 1_555 1_555 7_565 yes S(3) Rh(1) N(2) 178.2(9) 1_555 1_555 1_555 yes S(3) Rh(1) N(2) 126.5(9) 1_555 1_555 7_565 yes S(3) Rh(1) N(3) 87.4(8) 1_555 1_555 1_555 yes S(3) Rh(1) N(3) 69.9(7) 1_555 1_555 7_565 yes S(3) Rh(1) N(1) 135.8(7) 7_565 1_555 1_555 yes S(3) Rh(1) N(1) 88.1(7) 7_565 1_555 7_565 yes S(3) Rh(1) N(2) 126.5(9) 7_565 1_555 1_555 yes S(3) Rh(1) N(2) 178.2(9) 7_565 1_555 7_565 yes S(3) Rh(1) N(3) 69.9(7) 7_565 1_555 1_555 yes S(3) Rh(1) N(3) 87.4(8) 7_565 1_555 7_565 yes N(1) Rh(1) N(1) 115(1) 1_555 1_555 7_565 yes N(1) Rh(1) N(2) 93(1) 1_555 1_555 1_555 yes N(1) Rh(1) N(2) 44.3(10) 1_555 1_555 7_565 yes N(1) Rh(1) N(3) 91.7(10) 1_555 1_555 1_555 yes N(1) Rh(1) N(3) 57.2(10) 1_555 1_555 7_565 yes N(1) Rh(1) N(2) 44.3(10) 7_565 1_555 1_555 yes N(1) Rh(1) N(2) 93(1) 7_565 1_555 7_565 yes N(1) Rh(1) N(3) 57.2(10) 7_565 1_555 1_555 yes N(1) Rh(1) N(3) 91.7(10) 7_565 1_555 7_565 yes N(2) Rh(1) N(2) 54(1) 1_555 1_555 7_565 yes N(2) Rh(1) N(3) 93(1) 1_555 1_555 1_555 yes N(2) Rh(1) N(3) 111(1) 1_555 1_555 7_565 yes N(2) Rh(1) N(3) 111(1) 7_565 1_555 1_555 yes N(2) Rh(1) N(3) 93(1) 7_565 1_555 7_565 yes N(3) Rh(1) N(3) 39(1) 1_555 1_555 7_565 yes S(4) Rh(2) S(4) 56.3(5) 1_555 1_555 7_565 yes S(4) Rh(2) S(5) 90.2(4) 1_555 1_555 1_555 yes S(4) Rh(2) S(5) 38.9(3) 1_555 1_555 7_565 yes S(4) Rh(2) S(6) 89.5(3) 1_555 1_555 1_555 yes S(4) Rh(2) S(6) 107.5(3) 1_555 1_555 7_565 yes S(4) Rh(2) N(4) 78.1(8) 1_555 1_555 1_555 yes S(4) Rh(2) N(5) 178(1) 1_555 1_555 1_555 yes S(4) Rh(2) N(5) 123(1) 1_555 1_555 7_565 yes S(4) Rh(2) N(6) 85(1) 1_555 1_555 1_555 yes S(4) Rh(2) N(6) 139(1) 1_555 1_555 7_565 yes S(4) Rh(2) S(5) 38.9(3) 7_565 1_555 1_555 yes S(4) Rh(2) S(5) 90.2(4) 7_565 1_555 7_565 yes S(4) Rh(2) S(6) 107.5(3) 7_565 1_555 1_555 yes S(4) Rh(2) S(6) 89.5(3) 7_565 1_555 7_565 yes S(4) Rh(2) N(4) 78.1(8) 7_565 1_555 1_555 yes S(4) Rh(2) N(5) 123(1) 7_565 1_555 1_555 yes S(4) Rh(2) N(5) 178(1) 7_565 1_555 7_565 yes S(4) Rh(2) N(6) 139(1) 7_565 1_555 1_555 yes S(4) Rh(2) N(6) 85(1) 7_565 1_555 7_565 yes S(5) Rh(2) S(5) 111.8(5) 1_555 1_555 7_565 yes S(5) Rh(2) S(6) 91.2(3) 1_555 1_555 1_555 yes S(5) Rh(2) S(6) 58.6(4) 1_555 1_555 7_565 yes S(5) Rh(2) N(4) 103.5(6) 1_555 1_555 1_555 yes S(5) Rh(2) N(5) 89(1) 1_555 1_555 1_555 yes S(5) Rh(2) N(5) 140(1) 1_555 1_555 7_565 yes S(5) Rh(2) N(6) 172(1) 1_555 1_555 1_555 yes S(5) Rh(2) N(6) 61(1) 1_555 1_555 7_565 yes S(5) Rh(2) S(6) 58.6(4) 7_565 1_555 1_555 yes S(5) Rh(2) S(6) 91.2(3) 7_565 1_555 7_565 yes S(5) Rh(2) N(4) 103.5(6) 7_565 1_555 1_555 yes S(5) Rh(2) N(5) 140(1) 7_565 1_555 1_555 yes S(5) Rh(2) N(5) 89(1) 7_565 1_555 7_565 yes S(5) Rh(2) N(6) 61(1) 7_565 1_555 1_555 yes S(5) Rh(2) N(6) 172(1) 7_565 1_555 7_565 yes S(6) Rh(2) S(6) 38.2(5) 1_555 1_555 7_565 yes S(6) Rh(2) N(4) 160.6(3) 1_555 1_555 1_555 yes S(6) Rh(2) N(5) 89(1) 1_555 1_555 1_555 yes S(6) Rh(2) N(5) 71(1) 1_555 1_555 7_565 yes S(6) Rh(2) N(6) 82.5(9) 1_555 1_555 1_555 yes S(6) Rh(2) N(6) 116.9(9) 1_555 1_555 7_565 yes S(6) Rh(2) N(4) 160.6(3) 7_565 1_555 1_555 yes S(6) Rh(2) N(5) 71(1) 7_565 1_555 1_555 yes S(6) Rh(2) N(5) 89(1) 7_565 1_555 7_565 yes S(6) Rh(2) N(6) 116.9(9) 7_565 1_555 1_555 yes S(6) Rh(2) N(6) 82.5(9) 7_565 1_555 7_565 yes N(4) Rh(2) N(5) 102(1) 1_555 1_555 1_555 yes N(4) Rh(2) N(5) 102(1) 1_555 1_555 7_565 yes N(4) Rh(2) N(6) 81.6(9) 1_555 1_555 1_555 yes N(4) Rh(2) N(6) 81.6(9) 1_555 1_555 7_565 yes N(5) Rh(2) N(5) 57(2) 1_555 1_555 7_565 yes N(5) Rh(2) N(6) 95(1) 1_555 1_555 1_555 yes N(5) Rh(2) N(6) 40(1) 1_555 1_555 7_565 yes N(5) Rh(2) N(6) 40(1) 7_565 1_555 1_555 yes N(5) Rh(2) N(6) 95(1) 7_565 1_555 7_565 yes N(6) Rh(2) N(6) 125(2) 1_555 1_555 7_565 yes S(1) Mo(1) S(1) 47.3(5) 1_555 1_555 7_565 yes S(1) Mo(1) S(2) 85.7(3) 1_555 1_555 1_555 yes S(1) Mo(1) S(2) 46.2(3) 1_555 1_555 7_565 yes S(1) Mo(1) S(3) 84.5(3) 1_555 1_555 1_555 yes S(1) Mo(1) S(3) 104.3(3) 1_555 1_555 7_565 yes S(1) Mo(1) S(4) 175.8(3) 1_555 1_555 1_555 yes S(1) Mo(1) S(4) 128.5(3) 1_555 1_555 7_565 yes S(1) Mo(1) S(5) 99.8(3) 1_555 1_555 1_555 yes S(1) Mo(1) S(5) 140.2(4) 1_555 1_555 7_565 yes S(1) Mo(1) S(6) 91.4(3) 1_555 1_555 1_555 yes S(1) Mo(1) S(6) 76.7(3) 1_555 1_555 7_565 yes S(1) Mo(1) S(2) 46.2(3) 7_565 1_555 1_555 yes S(1) Mo(1) S(2) 85.7(3) 7_565 1_555 7_565 yes S(1) Mo(1) S(3) 104.3(3) 7_565 1_555 1_555 yes S(1) Mo(1) S(3) 84.5(3) 7_565 1_555 7_565 yes S(1) Mo(1) S(4) 128.5(3) 7_565 1_555 1_555 yes S(1) Mo(1) S(4) 175.8(3) 7_565 1_555 7_565 yes S(1) Mo(1) S(5) 140.2(4) 7_565 1_555 1_555 yes S(1) Mo(1) S(5) 99.8(3) 7_565 1_555 7_565 yes S(1) Mo(1) S(6) 76.7(3) 7_565 1_555 1_555 yes S(1) Mo(1) S(6) 91.4(3) 7_565 1_555 7_565 yes S(2) Mo(1) S(2) 100.7(4) 1_555 1_555 7_565 yes S(2) Mo(1) S(3) 86.0(3) 1_555 1_555 1_555 yes S(2) Mo(1) S(3) 43.3(3) 1_555 1_555 7_565 yes S(2) Mo(1) S(4) 90.6(3) 1_555 1_555 1_555 yes S(2) Mo(1) S(4) 136.8(3) 1_555 1_555 7_565 yes S(2) Mo(1) S(5) 173.6(3) 1_555 1_555 1_555 yes S(2) Mo(1) S(5) 81.1(3) 1_555 1_555 7_565 yes S(2) Mo(1) S(6) 99.3(3) 1_555 1_555 1_555 yes S(2) Mo(1) S(6) 130.6(3) 1_555 1_555 7_565 yes S(2) Mo(1) S(3) 43.3(3) 7_565 1_555 1_555 yes S(2) Mo(1) S(3) 86.0(3) 7_565 1_555 7_565 yes S(2) Mo(1) S(4) 136.8(3) 7_565 1_555 1_555 yes S(2) Mo(1) S(4) 90.6(3) 7_565 1_555 7_565 yes S(2) Mo(1) S(5) 81.1(3) 7_565 1_555 1_555 yes S(2) Mo(1) S(5) 173.6(3) 7_565 1_555 7_565 yes S(2) Mo(1) S(6) 130.6(3) 7_565 1_555 1_555 yes S(2) Mo(1) S(6) 99.3(3) 7_565 1_555 7_565 yes S(3) Mo(1) S(3) 50.6(5) 1_555 1_555 7_565 yes S(3) Mo(1) S(4) 97.2(3) 1_555 1_555 1_555 yes S(3) Mo(1) S(4) 74.1(3) 1_555 1_555 7_565 yes S(3) Mo(1) S(5) 91.3(3) 1_555 1_555 1_555 yes S(3) Mo(1) S(5) 131.3(3) 1_555 1_555 7_565 yes S(3) Mo(1) S(6) 173.1(3) 1_555 1_555 1_555 yes S(3) Mo(1) S(6) 136.2(3) 1_555 1_555 7_565 yes S(3) Mo(1) S(4) 74.1(3) 7_565 1_555 1_555 yes S(3) Mo(1) S(4) 97.2(3) 7_565 1_555 7_565 yes S(3) Mo(1) S(5) 131.3(3) 7_565 1_555 1_555 yes S(3) Mo(1) S(5) 91.3(3) 7_565 1_555 7_565 yes S(3) Mo(1) S(6) 136.2(3) 7_565 1_555 1_555 yes S(3) Mo(1) S(6) 173.1(3) 7_565 1_555 7_565 yes S(4) Mo(1) S(4) 55.7(5) 1_555 1_555 7_565 yes S(4) Mo(1) S(5) 84.0(3) 1_555 1_555 1_555 yes S(4) Mo(1) S(5) 36.8(3) 1_555 1_555 7_565 yes S(4) Mo(1) S(6) 87.3(4) 1_555 1_555 1_555 yes S(4) Mo(1) S(6) 104.4(3) 1_555 1_555 7_565 yes S(4) Mo(1) S(5) 36.8(3) 7_565 1_555 1_555 yes S(4) Mo(1) S(5) 84.0(3) 7_565 1_555 7_565 yes S(4) Mo(1) S(6) 104.4(3) 7_565 1_555 1_555 yes S(4) Mo(1) S(6) 87.3(4) 7_565 1_555 7_565 yes S(5) Mo(1) S(5) 96.3(5) 1_555 1_555 7_565 yes S(5) Mo(1) S(6) 83.8(3) 1_555 1_555 1_555 yes S(5) Mo(1) S(6) 54.5(3) 1_555 1_555 7_565 yes S(5) Mo(1) S(6) 54.5(3) 7_565 1_555 1_555 yes S(5) Mo(1) S(6) 83.8(3) 7_565 1_555 7_565 yes S(6) Mo(1) S(6) 37.0(5) 1_555 1_555 7_565 yes Rh(1) S(1) Mo(1) 72.7(3) 1_555 1_555 1_555 yes Rh(1) S(1) S(1) 65.5(2) 1_555 1_555 7_565 yes Rh(1) S(1) S(2) 63.4(4) 1_555 1_555 7_565 yes Rh(1) S(1) C(1) 94(1) 1_555 1_555 1_555 yes Rh(1) S(1) C(3) 99(1) 1_555 1_555 7_565 yes Rh(1) S(1) H(18) 124.7(6) 1_555 1_555 7_565 no Mo(1) S(1) S(1) 66.4(2) 1_555 1_555 7_565 yes Mo(1) S(1) S(2) 66.7(3) 1_555 1_555 7_565 yes Mo(1) S(1) C(1) 114(1) 1_555 1_555 1_555 yes Mo(1) S(1) C(3) 130(1) 1_555 1_555 7_565 yes Mo(1) S(1) H(18) 155.5(7) 1_555 1_555 7_565 no S(1) S(1) S(2) 117.9(4) 7_565 1_555 7_565 yes S(1) S(1) C(1) 159(1) 7_565 1_555 1_555 yes S(1) S(1) C(3) 154(1) 7_565 1_555 7_565 yes S(1) S(1) H(18) 134.2(5) 7_565 1_555 7_565 no S(2) S(1) C(1) 51(1) 7_565 1_555 1_555 yes S(2) S(1) C(3) 65(1) 7_565 1_555 7_565 yes S(2) S(1) H(18) 103.7(7) 7_565 1_555 7_565 no C(1) S(1) C(3) 15(1) 1_555 1_555 7_565 yes C(1) S(1) H(18) 52(1) 1_555 1_555 7_565 no C(3) S(1) H(18) 38(1) 7_565 1_555 7_565 no Rh(1) S(2) Mo(1) 74.3(3) 1_555 1_555 1_555 yes Rh(1) S(2) S(1) 68.0(4) 1_555 1_555 7_565 yes Rh(1) S(2) S(3) 69.1(4) 1_555 1_555 7_565 yes Rh(1) S(2) C(1) 104(1) 1_555 1_555 7_565 yes Rh(1) S(2) C(3) 91(1) 1_555 1_555 1_555 yes Rh(1) S(2) H(14) 133.7(5) 1_555 1_555 7_565 no Mo(1) S(2) S(1) 67.1(4) 1_555 1_555 7_565 yes Mo(1) S(2) S(3) 68.2(4) 1_555 1_555 7_565 yes Mo(1) S(2) C(1) 125(1) 1_555 1_555 7_565 yes Mo(1) S(2) C(3) 112(1) 1_555 1_555 1_555 yes Mo(1) S(2) H(14) 140.3(6) 1_555 1_555 7_565 no S(1) S(2) S(3) 124.2(6) 7_565 1_555 7_565 yes S(1) S(2) C(1) 63(1) 7_565 1_555 7_565 yes S(1) S(2) C(3) 46(1) 7_565 1_555 1_555 yes S(1) S(2) H(14) 95.3(6) 7_565 1_555 7_565 no S(3) S(2) C(1) 163(1) 7_565 1_555 7_565 yes S(3) S(2) C(3) 159(1) 7_565 1_555 1_555 yes S(3) S(2) H(14) 140.4(7) 7_565 1_555 7_565 no C(1) S(2) C(3) 16(1) 7_565 1_555 1_555 yes C(1) S(2) H(14) 35(1) 7_565 1_555 7_565 no C(3) S(2) H(14) 51(1) 1_555 1_555 7_565 no Rh(1) S(3) Mo(1) 73.2(3) 1_555 1_555 1_555 yes Rh(1) S(3) S(2) 65.3(4) 1_555 1_555 7_565 yes Rh(1) S(3) S(3) 63.7(2) 1_555 1_555 7_565 yes Rh(1) S(3) C(5) 94.0(9) 1_555 1_555 1_555 yes Rh(1) S(3) H(22) 120.5(6) 1_555 1_555 7_565 no Mo(1) S(3) S(2) 68.5(4) 1_555 1_555 7_565 yes Mo(1) S(3) S(3) 64.7(2) 1_555 1_555 7_565 yes Mo(1) S(3) C(5) 115.0(7) 1_555 1_555 1_555 yes Mo(1) S(3) H(22) 134.2(6) 1_555 1_555 7_565 no S(2) S(3) S(3) 117.8(4) 7_565 1_555 7_565 yes S(2) S(3) C(5) 157(1) 7_565 1_555 1_555 yes S(2) S(3) H(22) 156.8(8) 7_565 1_555 7_565 no S(3) S(3) C(5) 53.3(6) 7_565 1_555 1_555 yes S(3) S(3) H(22) 82.3(5) 7_565 1_555 7_565 no C(5) S(3) H(22) 31.0(6) 1_555 1_555 7_565 no Rh(2) S(4) Mo(1) 72.7(3) 1_555 1_555 1_555 yes Rh(2) S(4) S(4) 61.8(3) 1_555 1_555 7_565 yes Rh(2) S(4) S(5) 64.3(5) 1_555 1_555 7_565 yes Rh(2) S(4) C(7) 89.7(9) 1_555 1_555 1_555 yes Rh(2) S(4) H(26) 113.1(6) 1_555 1_555 7_565 no Mo(1) S(4) S(4) 62.2(2) 1_555 1_555 7_565 yes Mo(1) S(4) S(5) 73.2(5) 1_555 1_555 7_565 yes Mo(1) S(4) C(7) 111.6(8) 1_555 1_555 1_555 yes Mo(1) S(4) H(26) 130.8(7) 1_555 1_555 7_565 no S(4) S(4) S(5) 117.2(5) 7_565 1_555 7_565 yes S(4) S(4) C(7) 51.7(7) 7_565 1_555 1_555 yes S(4) S(4) H(26) 77.6(5) 7_565 1_555 7_565 no S(5) S(4) C(7) 151(1) 7_565 1_555 1_555 yes S(5) S(4) H(26) 155.4(9) 7_565 1_555 7_565 no C(7) S(4) H(26) 27.5(7) 1_555 1_555 7_565 no Rh(2) S(5) Mo(1) 74.9(3) 1_555 1_555 1_555 yes Rh(2) S(5) S(4) 76.8(6) 1_555 1_555 7_565 yes Rh(2) S(5) S(6) 63.5(4) 1_555 1_555 7_565 yes Rh(2) S(5) C(9) 95(3) 1_555 1_555 1_555 yes Rh(2) S(5) C(11) 96(2) 1_555 1_555 7_565 yes Rh(2) S(5) H(34) 120.5(6) 1_555 1_555 7_565 no Mo(1) S(5) S(4) 70.0(5) 1_555 1_555 7_565 yes Mo(1) S(5) S(6) 61.6(3) 1_555 1_555 7_565 yes Mo(1) S(5) C(9) 101(2) 1_555 1_555 1_555 yes Mo(1) S(5) C(11) 111(1) 1_555 1_555 7_565 yes Mo(1) S(5) H(34) 128.4(6) 1_555 1_555 7_565 no S(4) S(5) S(6) 123.0(7) 7_565 1_555 7_565 yes S(4) S(5) C(9) 170(3) 7_565 1_555 1_555 yes S(4) S(5) C(11) 172(2) 7_565 1_555 7_565 yes S(4) S(5) H(34) 155.7(8) 7_565 1_555 7_565 no S(6) S(5) C(9) 47(2) 7_565 1_555 1_555 yes S(6) S(5) C(11) 54(1) 7_565 1_555 7_565 yes S(6) S(5) H(34) 81.3(5) 7_565 1_555 7_565 no C(9) S(5) C(11) 9(3) 1_555 1_555 7_565 yes C(9) S(5) H(34) 34(2) 1_555 1_555 7_565 no C(11) S(5) H(34) 28(1) 7_565 1_555 7_565 no Rh(2) S(6) Mo(1) 73.7(3) 1_555 1_555 1_555 yes Rh(2) S(6) S(5) 57.9(3) 1_555 1_555 7_565 yes Rh(2) S(6) S(6) 70.9(2) 1_555 1_555 7_565 yes Rh(2) S(6) C(9) 96(3) 1_555 1_555 7_565 yes Rh(2) S(6) C(11) 91(1) 1_555 1_555 1_555 yes Rh(2) S(6) H(30) 125.2(7) 1_555 1_555 7_565 no Mo(1) S(6) S(5) 63.9(4) 1_555 1_555 7_565 yes Mo(1) S(6) S(6) 71.5(2) 1_555 1_555 7_565 yes Mo(1) S(6) C(9) 109(3) 1_555 1_555 7_565 yes Mo(1) S(6) C(11) 112(2) 1_555 1_555 1_555 yes Mo(1) S(6) H(30) 125.3(7) 1_555 1_555 7_565 no S(5) S(6) S(6) 118.6(4) 7_565 1_555 7_565 yes S(5) S(6) C(9) 53(3) 7_565 1_555 7_565 yes S(5) S(6) C(11) 53(2) 7_565 1_555 1_555 yes S(5) S(6) H(30) 83.7(6) 7_565 1_555 7_565 no S(6) S(6) C(9) 166(3) 7_565 1_555 7_565 yes S(6) S(6) C(11) 160(1) 7_565 1_555 1_555 yes S(6) S(6) H(30) 157.6(5) 7_565 1_555 7_565 no C(9) S(6) C(11) 6(4) 7_565 1_555 1_555 yes C(9) S(6) H(30) 31(3) 7_565 1_555 7_565 no C(11) S(6) H(30) 35(1) 1_555 1_555 7_565 no Rh(1) N(1) N(2) 64(1) 1_555 1_555 7_565 yes Rh(1) N(1) C(2) 111(2) 1_555 1_555 1_555 yes Rh(1) N(1) C(4) 99(2) 1_555 1_555 7_565 yes Rh(1) N(1) H(1) 108(1) 1_555 1_555 1_555 no Rh(1) N(1) H(2) 108(1) 1_555 1_555 1_555 no N(2) N(1) C(2) 71(2) 7_565 1_555 1_555 yes N(2) N(1) C(4) 53(2) 7_565 1_555 7_565 yes N(2) N(1) H(1) 172(2) 7_565 1_555 1_555 no N(2) N(1) H(2) 77(1) 7_565 1_555 1_555 no C(2) N(1) C(4) 17(2) 1_555 1_555 7_565 yes C(2) N(1) H(1) 108(2) 1_555 1_555 1_555 no C(2) N(1) H(2) 108(2) 1_555 1_555 1_555 no C(4) N(1) H(1) 126(3) 7_565 1_555 1_555 no C(4) N(1) H(2) 102(2) 7_565 1_555 1_555 no H(1) N(1) H(2) 109(2) 1_555 1_555 1_555 no Rh(1) N(2) N(1) 71(1) 1_555 1_555 7_565 yes Rh(1) N(2) C(2) 103(1) 1_555 1_555 7_565 yes Rh(1) N(2) C(4) 111(2) 1_555 1_555 1_555 yes Rh(1) N(2) H(3) 108(2) 1_555 1_555 1_555 no Rh(1) N(2) H(4) 108(2) 1_555 1_555 1_555 no N(1) N(2) C(2) 50(1) 7_565 1_555 7_565 yes N(1) N(2) C(4) 65(2) 7_565 1_555 1_555 yes N(1) N(2) H(3) 173(3) 7_565 1_555 1_555 no N(1) N(2) H(4) 76(1) 7_565 1_555 1_555 no C(2) N(2) C(4) 15(2) 7_565 1_555 1_555 yes C(2) N(2) H(3) 124(3) 7_565 1_555 1_555 no C(2) N(2) H(4) 100(2) 7_565 1_555 1_555 no C(4) N(2) H(3) 108(3) 1_555 1_555 1_555 no C(4) N(2) H(4) 109(3) 1_555 1_555 1_555 no H(3) N(2) H(4) 109(2) 1_555 1_555 1_555 no Rh(1) N(3) N(3) 70.3(7) 1_555 1_555 7_565 yes Rh(1) N(3) C(6) 111(1) 1_555 1_555 1_555 yes Rh(1) N(3) H(5) 108(1) 1_555 1_555 1_555 no Rh(1) N(3) H(6) 108(2) 1_555 1_555 1_555 no N(3) N(3) C(6) 64(1) 7_565 1_555 1_555 yes N(3) N(3) H(5) 171(1) 7_565 1_555 1_555 no N(3) N(3) H(6) 78(1) 7_565 1_555 1_555 no C(6) N(3) H(5) 108(2) 1_555 1_555 1_555 no C(6) N(3) H(6) 108(2) 1_555 1_555 1_555 no H(5) N(3) H(6) 109(2) 1_555 1_555 1_555 no Rh(2) N(4) C(8) 123(2) 1_555 1_555 1_555 yes Rh(2) N(4) H(7) 105(1) 1_555 1_555 1_555 no Rh(2) N(4) H(8) 105(1) 1_555 1_555 1_555 no C(8) N(4) H(7) 105(2) 1_555 1_555 1_555 no C(8) N(4) H(8) 105(2) 1_555 1_555 1_555 no H(7) N(4) H(8) 109(2) 1_555 1_555 1_555 no Rh(2) N(5) N(6) 76(2) 1_555 1_555 7_565 yes Rh(2) N(5) C(10) 113(3) 1_555 1_555 1_555 yes Rh(2) N(5) C(12) 103(2) 1_555 1_555 7_565 yes Rh(2) N(5) H(9) 108(3) 1_555 1_555 1_555 no Rh(2) N(5) H(10) 108(3) 1_555 1_555 1_555 no N(6) N(5) C(10) 50(2) 7_565 1_555 1_555 yes N(6) N(5) C(12) 55(2) 7_565 1_555 7_565 yes N(6) N(5) H(9) 156(4) 7_565 1_555 1_555 no N(6) N(5) H(10) 89(3) 7_565 1_555 1_555 no C(10) N(5) C(12) 16(2) 1_555 1_555 7_565 yes C(10) N(5) H(9) 108(4) 1_555 1_555 1_555 no C(10) N(5) H(10) 108(3) 1_555 1_555 1_555 no C(12) N(5) H(9) 101(3) 7_565 1_555 1_555 no C(12) N(5) H(10) 125(4) 7_565 1_555 1_555 no H(9) N(5) H(10) 109(3) 1_555 1_555 1_555 no Rh(2) N(6) N(5) 63(2) 1_555 1_555 7_565 yes Rh(2) N(6) C(10) 116(3) 1_555 1_555 7_565 yes Rh(2) N(6) C(12) 104(2) 1_555 1_555 1_555 yes Rh(2) N(6) H(11) 110(2) 1_555 1_555 1_555 no Rh(2) N(6) H(12) 110(3) 1_555 1_555 1_555 no Rh(2) N(6) H(32) 158(2) 1_555 1_555 7_565 no N(5) N(6) C(10) 68(3) 7_565 1_555 7_565 yes N(5) N(6) C(12) 72(3) 7_565 1_555 1_555 yes N(5) N(6) H(11) 173(3) 7_565 1_555 1_555 no N(5) N(6) H(12) 72(3) 7_565 1_555 1_555 no N(5) N(6) H(32) 108(3) 7_565 1_555 7_565 no C(10) N(6) C(12) 19(3) 7_565 1_555 1_555 yes C(10) N(6) H(11) 116(4) 7_565 1_555 1_555 no C(10) N(6) H(12) 91(3) 7_565 1_555 1_555 no C(10) N(6) H(32) 45(2) 7_565 1_555 7_565 no C(12) N(6) H(11) 110(4) 1_555 1_555 1_555 no C(12) N(6) H(12) 110(3) 1_555 1_555 1_555 no C(12) N(6) H(32) 53(2) 1_555 1_555 7_565 no H(11) N(6) H(12) 109(3) 1_555 1_555 1_555 no H(11) N(6) H(32) 77(3) 1_555 1_555 7_565 no H(12) N(6) H(32) 83(2) 1_555 1_555 7_565 no S(1) C(1) S(2) 65(1) 1_555 1_555 7_565 yes S(1) C(1) C(2) 104(2) 1_555 1_555 1_555 yes S(1) C(1) C(3) 44(5) 1_555 1_555 7_565 yes S(1) C(1) C(4) 89(2) 1_555 1_555 7_565 yes S(1) C(1) H(13) 110(2) 1_555 1_555 1_555 no S(1) C(1) H(14) 110(2) 1_555 1_555 1_555 no S(1) C(1) H(17) 107(3) 1_555 1_555 7_565 no S(2) C(1) C(2) 103(2) 7_565 1_555 1_555 yes S(2) C(1) C(3) 107(6) 7_565 1_555 7_565 yes S(2) C(1) C(4) 109(2) 7_565 1_555 7_565 yes S(2) C(1) H(13) 145(3) 7_565 1_555 1_555 no S(2) C(1) H(14) 49(1) 7_565 1_555 1_555 no S(2) C(1) H(17) 147(3) 7_565 1_555 7_565 no C(2) C(1) C(3) 81(6) 1_555 1_555 7_565 yes C(2) C(1) C(4) 19(2) 1_555 1_555 7_565 yes C(2) C(1) H(13) 110(3) 1_555 1_555 1_555 no C(2) C(1) H(14) 110(3) 1_555 1_555 1_555 no C(2) C(1) H(17) 108(3) 1_555 1_555 7_565 no C(3) C(1) C(4) 61(5) 7_565 1_555 7_565 yes C(3) C(1) H(13) 84(6) 7_565 1_555 1_555 no C(3) C(1) H(14) 155(7) 7_565 1_555 1_555 no C(3) C(1) H(17) 80(6) 7_565 1_555 7_565 no C(4) C(1) H(13) 105(3) 7_565 1_555 1_555 no C(4) C(1) H(14) 128(3) 7_565 1_555 1_555 no C(4) C(1) H(17) 102(3) 7_565 1_555 7_565 no H(13) C(1) H(14) 109(3) 1_555 1_555 1_555 no H(13) C(1) H(17) 4.5(3) 1_555 1_555 7_565 no H(14) C(1) H(17) 113(3) 1_555 1_555 7_565 no N(1) C(2) N(2) 58(2) 1_555 1_555 7_565 yes N(1) C(2) C(1) 110(3) 1_555 1_555 1_555 yes N(1) C(2) C(3) 113(3) 1_555 1_555 7_565 yes N(1) C(2) C(4) 106(10) 1_555 1_555 7_565 yes N(1) C(2) H(15) 109(3) 1_555 1_555 1_555 no N(1) C(2) H(16) 109(4) 1_555 1_555 1_555 no N(1) C(2) H(19) 131(3) 1_555 1_555 7_565 no N(1) C(2) H(20) 65(5) 1_555 1_555 7_565 no N(2) C(2) C(1) 105(2) 7_565 1_555 1_555 yes N(2) C(2) C(3) 89(2) 7_565 1_555 7_565 yes N(2) C(2) C(4) 47(8) 7_565 1_555 7_565 yes N(2) C(2) H(15) 144(4) 7_565 1_555 1_555 no N(2) C(2) H(16) 55(2) 7_565 1_555 1_555 no N(2) C(2) H(19) 79(2) 7_565 1_555 7_565 no N(2) C(2) H(20) 113(6) 7_565 1_555 7_565 no C(1) C(2) C(3) 21(1) 1_555 1_555 7_565 yes C(1) C(2) C(4) 87(9) 1_555 1_555 7_565 yes C(1) C(2) H(15) 109(4) 1_555 1_555 1_555 no C(1) C(2) H(16) 109(3) 1_555 1_555 1_555 no C(1) C(2) H(19) 103(3) 1_555 1_555 7_565 no C(1) C(2) H(20) 126(7) 1_555 1_555 7_565 no C(3) C(2) C(4) 66(9) 7_565 1_555 7_565 yes C(3) C(2) H(15) 123(4) 7_565 1_555 1_555 no C(3) C(2) H(16) 88(3) 7_565 1_555 1_555 no C(3) C(2) H(19) 87(2) 7_565 1_555 7_565 no C(3) C(2) H(20) 148(7) 7_565 1_555 7_565 no C(4) C(2) H(15) 131(11) 7_565 1_555 1_555 no C(4) C(2) H(16) 25(7) 7_565 1_555 1_555 no C(4) C(2) H(19) 41(8) 7_565 1_555 7_565 no C(4) C(2) H(20) 145(15) 7_565 1_555 7_565 no H(15) C(2) H(16) 109(4) 1_555 1_555 1_555 no H(15) C(2) H(19) 90(3) 1_555 1_555 7_565 no H(15) C(2) H(20) 43(4) 1_555 1_555 7_565 no H(16) C(2) H(19) 24(1) 1_555 1_555 7_565 no H(16) C(2) H(20) 122(7) 1_555 1_555 7_565 no H(19) C(2) H(20) 117(7) 7_565 1_555 7_565 no S(1) C(3) S(2) 67(1) 7_565 1_555 1_555 yes S(1) C(3) C(1) 119(6) 7_565 1_555 7_565 yes S(1) C(3) C(2) 123(2) 7_565 1_555 7_565 yes S(1) C(3) C(4) 113(3) 7_565 1_555 1_555 yes S(1) C(3) H(13) 133(2) 7_565 1_555 7_565 no S(1) C(3) H(17) 134(3) 7_565 1_555 1_555 no S(1) C(3) H(18) 44(1) 7_565 1_555 1_555 no S(2) C(3) C(1) 55(5) 1_555 1_555 7_565 yes S(2) C(3) C(2) 92(2) 1_555 1_555 7_565 yes S(2) C(3) C(4) 104(2) 1_555 1_555 1_555 yes S(2) C(3) H(13) 110(2) 1_555 1_555 7_565 no S(2) C(3) H(17) 110(2) 1_555 1_555 1_555 no S(2) C(3) H(18) 110(2) 1_555 1_555 1_555 no C(1) C(3) C(2) 77(6) 7_565 1_555 7_565 yes C(1) C(3) C(4) 97(6) 7_565 1_555 1_555 yes C(1) C(3) H(13) 62(5) 7_565 1_555 7_565 no C(1) C(3) H(17) 62(5) 7_565 1_555 1_555 no C(1) C(3) H(18) 151(7) 7_565 1_555 1_555 no C(2) C(3) C(4) 20(2) 7_565 1_555 1_555 yes C(2) C(3) H(13) 102(3) 7_565 1_555 7_565 no C(2) C(3) H(17) 101(3) 7_565 1_555 1_555 no C(2) C(3) H(18) 130(3) 7_565 1_555 1_555 no C(4) C(3) H(13) 111(3) 1_555 1_555 7_565 no C(4) C(3) H(17) 110(3) 1_555 1_555 1_555 no C(4) C(3) H(18) 110(3) 1_555 1_555 1_555 no H(13) C(3) H(17) 0.9(2) 7_565 1_555 1_555 no H(13) C(3) H(18) 109(3) 7_565 1_555 1_555 no H(17) C(3) H(18) 109(3) 1_555 1_555 1_555 no N(1) C(4) N(2) 61(2) 7_565 1_555 1_555 yes N(1) C(4) C(1) 96(3) 7_565 1_555 7_565 yes N(1) C(4) C(2) 55(8) 7_565 1_555 7_565 yes N(1) C(4) C(3) 108(3) 7_565 1_555 1_555 yes N(1) C(4) H(16) 117(7) 7_565 1_555 7_565 no N(1) C(4) H(19) 141(5) 7_565 1_555 1_555 no N(1) C(4) H(20) 51(2) 7_565 1_555 1_555 no N(2) C(4) C(1) 118(4) 1_555 1_555 7_565 yes N(2) C(4) C(2) 116(10) 1_555 1_555 7_565 yes N(2) C(4) C(3) 108(4) 1_555 1_555 1_555 yes N(2) C(4) H(16) 79(6) 1_555 1_555 7_565 no N(2) C(4) H(19) 109(4) 1_555 1_555 1_555 no N(2) C(4) H(20) 109(4) 1_555 1_555 1_555 no C(1) C(4) C(2) 72(9) 7_565 1_555 7_565 yes C(1) C(4) C(3) 20(2) 7_565 1_555 1_555 yes C(1) C(4) H(16) 145(7) 7_565 1_555 7_565 no C(1) C(4) H(19) 117(4) 7_565 1_555 1_555 no C(1) C(4) H(20) 88(3) 7_565 1_555 1_555 no C(2) C(4) C(3) 93(10) 7_565 1_555 1_555 yes C(2) C(4) H(16) 128(14) 7_565 1_555 7_565 no C(2) C(4) H(19) 116(11) 7_565 1_555 1_555 no C(2) C(4) H(20) 15(7) 7_565 1_555 1_555 no C(3) C(4) H(16) 129(7) 1_555 1_555 7_565 no C(3) C(4) H(19) 109(4) 1_555 1_555 1_555 no C(3) C(4) H(20) 109(4) 1_555 1_555 1_555 no H(16) C(4) H(19) 31(3) 7_565 1_555 1_555 no H(16) C(4) H(20) 114(8) 7_565 1_555 1_555 no H(19) C(4) H(20) 109(5) 1_555 1_555 1_555 no S(3) C(5) S(3) 73(1) 1_555 1_555 7_565 yes S(3) C(5) C(6) 108(1) 1_555 1_555 1_555 yes S(3) C(5) H(21) 109(1) 1_555 1_555 1_555 no S(3) C(5) H(21) 137(2) 1_555 1_555 7_565 no S(3) C(5) H(22) 109(1) 1_555 1_555 1_555 no S(3) C(5) H(22) 39(1) 1_555 1_555 7_565 no S(3) C(5) C(6) 108(1) 7_565 1_555 1_555 yes S(3) C(5) H(21) 137(2) 7_565 1_555 1_555 no S(3) C(5) H(21) 109(1) 7_565 1_555 7_565 no S(3) C(5) H(22) 39(1) 7_565 1_555 1_555 no S(3) C(5) H(22) 109(1) 7_565 1_555 7_565 no C(6) C(5) H(21) 109(2) 1_555 1_555 1_555 no C(6) C(5) H(21) 109(2) 1_555 1_555 7_565 no C(6) C(5) H(22) 109(1) 1_555 1_555 1_555 no C(6) C(5) H(22) 109(1) 1_555 1_555 7_565 no H(21) C(5) H(21) 39(1) 1_555 1_555 7_565 no H(21) C(5) H(22) 109(2) 1_555 1_555 1_555 no H(21) C(5) H(22) 72(1) 1_555 1_555 7_565 no H(21) C(5) H(22) 72(1) 7_565 1_555 1_555 no H(21) C(5) H(22) 109(2) 7_565 1_555 7_565 no H(22) C(5) H(22) 136(2) 1_555 1_555 7_565 no N(3) C(6) N(3) 50(2) 1_555 1_555 7_565 yes N(3) C(6) C(5) 103(2) 1_555 1_555 1_555 yes N(3) C(6) H(23) 110(1) 1_555 1_555 1_555 no N(3) C(6) H(23) 144(3) 1_555 1_555 7_565 no N(3) C(6) H(24) 110(2) 1_555 1_555 1_555 no N(3) C(6) H(24) 64(1) 1_555 1_555 7_565 no N(3) C(6) C(5) 103(2) 7_565 1_555 1_555 yes N(3) C(6) H(23) 144(3) 7_565 1_555 1_555 no N(3) C(6) H(23) 110(1) 7_565 1_555 7_565 no N(3) C(6) H(24) 64(1) 7_565 1_555 1_555 no N(3) C(6) H(24) 110(2) 7_565 1_555 7_565 no C(5) C(6) H(23) 110(2) 1_555 1_555 1_555 no C(5) C(6) H(23) 110(2) 1_555 1_555 7_565 no C(5) C(6) H(24) 110(1) 1_555 1_555 1_555 no C(5) C(6) H(24) 110(1) 1_555 1_555 7_565 no H(23) C(6) H(23) 65(2) 1_555 1_555 7_565 no H(23) C(6) H(24) 109(3) 1_555 1_555 1_555 no H(23) C(6) H(24) 48.0(9) 1_555 1_555 7_565 no H(23) C(6) H(24) 48.0(9) 7_565 1_555 1_555 no H(23) C(6) H(24) 109(3) 7_565 1_555 7_565 no H(24) C(6) H(24) 137(3) 1_555 1_555 7_565 no S(4) C(7) S(4) 76(1) 1_555 1_555 7_565 yes S(4) C(7) C(8) 109(1) 1_555 1_555 1_555 yes S(4) C(7) H(25) 123(1) 1_555 1_555 1_555 no S(4) C(7) H(26) 109(2) 1_555 1_555 1_555 no S(4) C(7) H(26) 35(1) 1_555 1_555 7_565 no S(4) C(7) C(8) 109(1) 7_565 1_555 1_555 yes S(4) C(7) H(25) 123(1) 7_565 1_555 1_555 no S(4) C(7) H(26) 35(1) 7_565 1_555 1_555 no S(4) C(7) H(26) 109(2) 7_565 1_555 7_565 no C(8) C(7) H(25) 110(3) 1_555 1_555 1_555 no C(8) C(7) H(26) 109(1) 1_555 1_555 1_555 no C(8) C(7) H(26) 109(1) 1_555 1_555 7_565 no H(25) C(7) H(26) 93(2) 1_555 1_555 1_555 no H(25) C(7) H(26) 93(2) 1_555 1_555 7_565 no H(26) C(7) H(26) 135(3) 1_555 1_555 7_565 no N(4) C(8) C(7) 110(2) 1_555 1_555 1_555 yes N(4) C(8) H(27) 109(2) 1_555 1_555 1_555 no N(4) C(8) H(28) 109(2) 1_555 1_555 1_555 no C(7) C(8) H(27) 109(2) 1_555 1_555 1_555 no C(7) C(8) H(28) 109(2) 1_555 1_555 1_555 no H(27) C(8) H(28) 109(3) 1_555 1_555 1_555 no S(5) C(9) S(6) 79(4) 1_555 1_555 7_565 yes S(5) C(9) C(10) 94(4) 1_555 1_555 1_555 yes S(5) C(9) C(11) 93(28) 1_555 1_555 7_565 yes S(5) C(9) C(12) 99(5) 1_555 1_555 7_565 yes S(5) C(9) H(29) 113(8) 1_555 1_555 1_555 no S(5) C(9) H(30) 112(7) 1_555 1_555 1_555 no S(5) C(9) H(33) 142(8) 1_555 1_555 7_565 no S(5) C(9) H(34) 45(3) 1_555 1_555 7_565 no S(6) C(9) C(10) 104(5) 7_565 1_555 1_555 yes S(6) C(9) C(11) 137(29) 7_565 1_555 7_565 yes S(6) C(9) C(12) 107(6) 7_565 1_555 7_565 yes S(6) C(9) H(29) 138(7) 7_565 1_555 1_555 no S(6) C(9) H(30) 35(3) 7_565 1_555 1_555 no S(6) C(9) H(33) 131(8) 7_565 1_555 7_565 no S(6) C(9) H(34) 124(7) 7_565 1_555 7_565 no C(10) C(9) C(11) 33(24) 1_555 1_555 7_565 yes C(10) C(9) C(12) 5(3) 1_555 1_555 7_565 yes C(10) C(9) H(29) 113(6) 1_555 1_555 1_555 no C(10) C(9) H(30) 112(7) 1_555 1_555 1_555 no C(10) C(9) H(33) 96(6) 1_555 1_555 7_565 no C(10) C(9) H(34) 86(5) 1_555 1_555 7_565 no C(11) C(9) C(12) 32(24) 7_565 1_555 7_565 yes C(11) C(9) H(29) 82(26) 7_565 1_555 1_555 no C(11) C(9) H(30) 141(33) 7_565 1_555 1_555 no C(11) C(9) H(33) 77(26) 7_565 1_555 7_565 no C(11) C(9) H(34) 63(26) 7_565 1_555 7_565 no C(12) C(9) H(29) 108(7) 7_565 1_555 1_555 no C(12) C(9) H(30) 112(9) 7_565 1_555 1_555 no C(12) C(9) H(33) 91(6) 7_565 1_555 7_565 no C(12) C(9) H(34) 88(6) 7_565 1_555 7_565 no H(29) C(9) H(30) 109(8) 1_555 1_555 1_555 no H(29) C(9) H(33) 30(2) 1_555 1_555 7_565 no H(29) C(9) H(34) 76(7) 1_555 1_555 7_565 no H(30) C(9) H(33) 95(8) 1_555 1_555 7_565 no H(30) C(9) H(34) 153(10) 1_555 1_555 7_565 no H(33) C(9) H(34) 99(8) 7_565 1_555 7_565 no N(5) C(10) N(6) 60(3) 1_555 1_555 7_565 yes N(5) C(10) C(9) 98(3) 1_555 1_555 1_555 yes N(5) C(10) C(11) 104(3) 1_555 1_555 7_565 yes N(5) C(10) C(12) 107(11) 1_555 1_555 7_565 yes N(5) C(10) H(31) 112(4) 1_555 1_555 1_555 no N(5) C(10) H(32) 112(4) 1_555 1_555 1_555 no N(5) C(10) H(35) 169(5) 1_555 1_555 7_565 no N(5) C(10) H(36) 69(3) 1_555 1_555 7_565 no N(6) C(10) C(9) 95(4) 7_565 1_555 1_555 yes N(6) C(10) C(11) 96(4) 7_565 1_555 7_565 yes N(6) C(10) C(12) 108(11) 7_565 1_555 7_565 yes N(6) C(10) H(31) 152(5) 7_565 1_555 1_555 no N(6) C(10) H(32) 57(3) 7_565 1_555 1_555 no N(6) C(10) H(35) 129(5) 7_565 1_555 7_565 no N(6) C(10) H(36) 125(5) 7_565 1_555 7_565 no C(9) C(10) C(11) 6(4) 1_555 1_555 7_565 yes C(9) C(10) C(12) 13(9) 1_555 1_555 7_565 yes C(9) C(10) H(31) 112(4) 1_555 1_555 1_555 no C(9) C(10) H(32) 112(4) 1_555 1_555 1_555 no C(9) C(10) H(35) 80(4) 1_555 1_555 7_565 no C(9) C(10) H(36) 69(3) 1_555 1_555 7_565 no C(11) C(10) C(12) 12(9) 7_565 1_555 7_565 yes C(11) C(10) H(31) 111(4) 7_565 1_555 1_555 no C(11) C(10) H(32) 107(4) 7_565 1_555 1_555 no C(11) C(10) H(35) 74(3) 7_565 1_555 7_565 no C(11) C(10) H(36) 74(3) 7_565 1_555 7_565 no C(12) C(10) H(31) 99(11) 7_565 1_555 1_555 no C(12) C(10) H(32) 115(12) 7_565 1_555 1_555 no C(12) C(10) H(35) 69(10) 7_565 1_555 7_565 no C(12) C(10) H(36) 65(9) 7_565 1_555 7_565 no H(31) C(10) H(32) 109(4) 1_555 1_555 1_555 no H(31) C(10) H(35) 59(3) 1_555 1_555 7_565 no H(31) C(10) H(36) 67(3) 1_555 1_555 7_565 no H(32) C(10) H(35) 77(3) 1_555 1_555 7_565 no H(32) C(10) H(36) 177(6) 1_555 1_555 7_565 no H(35) C(10) H(36) 100(4) 7_565 1_555 7_565 no S(5) C(11) S(6) 72(2) 7_565 1_555 1_555 yes S(5) C(11) C(9) 76(28) 7_565 1_555 7_565 yes S(5) C(11) C(10) 102(3) 7_565 1_555 7_565 yes S(5) C(11) C(12) 108(5) 7_565 1_555 1_555 yes S(5) C(11) H(29) 108(5) 7_565 1_555 7_565 no S(5) C(11) H(30) 97(3) 7_565 1_555 7_565 no S(5) C(11) H(33) 138(5) 7_565 1_555 1_555 no S(5) C(11) H(34) 41(2) 7_565 1_555 1_555 no S(6) C(11) C(9) 35(25) 1_555 1_555 7_565 yes S(6) C(11) C(10) 104(3) 1_555 1_555 7_565 yes S(6) C(11) C(12) 105(5) 1_555 1_555 1_555 yes S(6) C(11) H(29) 112(3) 1_555 1_555 7_565 no S(6) C(11) H(30) 29(1) 1_555 1_555 7_565 no S(6) C(11) H(33) 110(4) 1_555 1_555 1_555 no S(6) C(11) H(34) 110(4) 1_555 1_555 1_555 no C(9) C(11) C(10) 139(29) 7_565 1_555 7_565 yes C(9) C(11) C(12) 138(30) 7_565 1_555 1_555 yes C(9) C(11) H(29) 77(26) 7_565 1_555 7_565 no C(9) C(11) H(30) 28(26) 7_565 1_555 7_565 no C(9) C(11) H(33) 83(26) 7_565 1_555 1_555 no C(9) C(11) H(34) 99(29) 7_565 1_555 1_555 no C(10) C(11) C(12) 5(4) 7_565 1_555 1_555 yes C(10) C(11) H(29) 137(5) 7_565 1_555 7_565 no C(10) C(11) H(30) 115(5) 7_565 1_555 7_565 no C(10) C(11) H(33) 116(5) 7_565 1_555 1_555 no C(10) C(11) H(34) 106(4) 7_565 1_555 1_555 no C(12) C(11) H(29) 133(7) 1_555 1_555 7_565 no C(12) C(11) H(30) 112(6) 1_555 1_555 7_565 no C(12) C(11) H(33) 110(6) 1_555 1_555 1_555 no C(12) C(11) H(34) 111(6) 1_555 1_555 1_555 no H(29) C(11) H(30) 89(4) 7_565 1_555 7_565 no H(29) C(11) H(33) 30(2) 7_565 1_555 1_555 no H(29) C(11) H(34) 80(5) 7_565 1_555 1_555 no H(30) C(11) H(33) 80(4) 7_565 1_555 1_555 no H(30) C(11) H(34) 127(5) 7_565 1_555 1_555 no H(33) C(11) H(34) 109(6) 1_555 1_555 1_555 no N(5) C(12) N(6) 51(2) 7_565 1_555 1_555 yes N(5) C(12) C(9) 111(5) 7_565 1_555 7_565 yes N(5) C(12) C(10) 55(9) 7_565 1_555 7_565 yes N(5) C(12) C(11) 118(5) 7_565 1_555 1_555 yes N(5) C(12) H(31) 87(3) 7_565 1_555 7_565 no N(5) C(12) H(32) 84(3) 7_565 1_555 7_565 no N(5) C(12) H(35) 132(4) 7_565 1_555 1_555 no N(5) C(12) H(36) 58(3) 7_565 1_555 1_555 no N(6) C(12) C(9) 110(5) 1_555 1_555 7_565 yes N(6) C(12) C(10) 52(9) 1_555 1_555 7_565 yes N(6) C(12) C(11) 109(6) 1_555 1_555 1_555 yes N(6) C(12) H(31) 105(3) 1_555 1_555 7_565 no N(6) C(12) H(32) 45(2) 1_555 1_555 7_565 no N(6) C(12) H(35) 109(4) 1_555 1_555 1_555 no N(6) C(12) H(36) 109(4) 1_555 1_555 1_555 no C(9) C(12) C(10) 161(13) 7_565 1_555 7_565 yes C(9) C(12) C(11) 9(6) 7_565 1_555 1_555 yes C(9) C(12) H(31) 144(6) 7_565 1_555 7_565 no C(9) C(12) H(32) 131(6) 7_565 1_555 7_565 no C(9) C(12) H(35) 116(6) 7_565 1_555 1_555 no C(9) C(12) H(36) 101(5) 7_565 1_555 1_555 no C(10) C(12) C(11) 161(14) 7_565 1_555 1_555 yes C(10) C(12) H(31) 53(9) 7_565 1_555 7_565 no C(10) C(12) H(32) 41(9) 7_565 1_555 7_565 no C(10) C(12) H(35) 77(10) 7_565 1_555 1_555 no C(10) C(12) H(36) 82(11) 7_565 1_555 1_555 no C(11) C(12) H(31) 144(6) 1_555 1_555 7_565 no C(11) C(12) H(32) 124(6) 1_555 1_555 7_565 no C(11) C(12) H(35) 108(6) 1_555 1_555 1_555 no C(11) C(12) H(36) 109(6) 1_555 1_555 1_555 no H(31) C(12) H(32) 78(3) 7_565 1_555 7_565 no H(31) C(12) H(35) 52(2) 7_565 1_555 1_555 no H(31) C(12) H(36) 61(3) 7_565 1_555 1_555 no H(32) C(12) H(35) 64(3) 7_565 1_555 1_555 no H(32) C(12) H(36) 124(5) 7_565 1_555 1_555 no H(35) C(12) H(36) 109(5) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Rh(1) Mo(1) 2.852(3) 1_555 1_555 ? Rh(2) Mo(1) 2.867(3) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; data_mu980501_MoIr2 #------------------------------------------------------------------------------ _audit_creation_date 'Wed Aug 11 09:19:37 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1328.87 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H44 Br4 Ir2 N6 Mo O4 S6 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.530(3) _cell_length_b 12.026(2) _cell_length_c 12.577(2) _cell_angle_alpha 90 _cell_angle_beta 90.45(2) _cell_angle_gamma 90 _cell_volume 1743.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.6 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'needle' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.430 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.130 _exptl_crystal_density_diffrn 2.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1244.00 _exptl_absorpt_coefficient_mu 12.971 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.703 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 4204 _reflns_number_total 4204 _reflns_number_gt 2597 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_av_sigmaI/netI 0.083 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 27.52 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.07467 _diffrn_orient_matrix_UB_12 0.04222 _diffrn_orient_matrix_UB_13 -0.00307 _diffrn_orient_matrix_UB_21 0.04411 _diffrn_orient_matrix_UB_22 0.07128 _diffrn_orient_matrix_UB_23 -0.00608 _diffrn_orient_matrix_UB_31 -0.00118 _diffrn_orient_matrix_UB_32 -0.00711 _diffrn_orient_matrix_UB_33 -0.07922 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Br' 'Br' -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mo' 'Mo' -1.683 0.686 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir -0.53256(7) -0.37753(6) -0.31831(6) 0.0308(2) Uani 1.00 d . . . Mo(1) Mo -0.5000 -0.5000 -0.5000 0.0334(6) Uani 1.00 d S . . Br(1) Br -0.5701(2) -0.1946(2) -0.0446(2) 0.0556(7) Uani 1.00 d . . . Br(2) Br -0.7084(3) -0.0456(2) -0.4310(2) 0.0629(8) Uani 1.00 d . . . S(1) S -0.3582(6) -0.3776(6) -0.4123(5) 0.055(2) Uani 1.00 d . . . S(2) S -0.5546(6) -0.5702(5) -0.3240(5) 0.055(2) Uani 1.00 d . . . S(3) S -0.6432(6) -0.3507(5) -0.4741(5) 0.055(2) Uani 1.00 d . . . O(1) O -0.690(2) -0.149(2) -0.681(1) 0.071(6) Uani 1.00 d . . . O(2) O -0.427(2) 0.023(2) -0.165(2) 0.100(9) Uani 1.00 d . . . N(1) N -0.512(2) -0.203(2) -0.312(2) 0.056(6) Uani 1.00 d . . . N(2) N -0.442(2) -0.405(2) -0.176(2) 0.054(6) Uani 1.00 d . . . N(3) N -0.693(2) -0.363(2) -0.240(2) 0.062(7) Uani 1.00 d . . . C(1) C -0.370(2) -0.234(2) -0.456(2) 0.050(7) Uani 1.00 d . . . C(2) C -0.394(2) -0.166(2) -0.355(2) 0.056(7) Uani 1.00 d . . . C(3) C -0.434(2) -0.600(2) -0.238(2) 0.046(6) Uani 1.00 d . . . C(4) C -0.447(2) -0.529(2) -0.141(2) 0.055(7) Uani 1.00 d . . . C(5) C -0.781(2) -0.399(2) -0.412(2) 0.045(6) Uani 1.00 d . . . C(6) C -0.791(2) -0.333(2) -0.315(2) 0.048(6) Uani 1.00 d . . . H(1) H -0.5724 -0.1673 -0.3528 0.0681 Uiso 1.00 calc . . . H(2) H -0.5187 -0.1774 -0.2397 0.0681 Uiso 1.00 calc . . . H(3) H -0.3625 -0.3838 -0.1848 0.0677 Uiso 1.00 calc . . . H(4) H -0.4744 -0.3594 -0.1212 0.0677 Uiso 1.00 calc . . . H(5) H -0.6866 -0.3065 -0.1848 0.0709 Uiso 1.00 calc . . . H(6) H -0.7106 -0.4319 -0.2042 0.0709 Uiso 1.00 calc . . . H(7) H -0.4299 -0.2271 -0.5060 0.0609 Uiso 1.00 calc . . . H(8) H -0.2980 -0.2116 -0.4858 0.0609 Uiso 1.00 calc . . . H(9) H -0.3969 -0.0895 -0.3725 0.0692 Uiso 1.00 calc . . . H(10) H -0.3368 -0.1793 -0.3027 0.0692 Uiso 1.00 calc . . . H(11) H -0.4353 -0.6768 -0.2173 0.0549 Uiso 1.00 calc . . . H(12) H -0.3631 -0.5846 -0.2720 0.0549 Uiso 1.00 calc . . . H(13) H -0.3862 -0.5433 -0.0917 0.0663 Uiso 1.00 calc . . . H(14) H -0.5197 -0.5425 -0.1085 0.0663 Uiso 1.00 calc . . . H(15) H -0.8457 -0.3869 -0.4572 0.0532 Uiso 1.00 calc . . . H(16) H -0.7766 -0.4767 -0.3947 0.0532 Uiso 1.00 calc . . . H(17) H -0.8626 -0.3467 -0.2826 0.0590 Uiso 1.00 calc . . . H(18) H -0.7840 -0.2566 -0.3331 0.0590 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.0352(4) 0.0273(4) 0.0300(4) 0.0008(4) 0.0018(3) -0.0020(3) Mo(1) 0.041(1) 0.030(1) 0.030(1) 0.004(1) 0.0001(10) -0.0027(9) Br(1) 0.058(1) 0.053(1) 0.056(1) -0.004(1) 0.008(1) -0.020(1) Br(2) 0.086(2) 0.048(1) 0.055(1) 0.024(1) 0.012(1) 0.004(1) S(1) 0.053(4) 0.061(4) 0.051(3) 0.000(3) 0.004(3) -0.007(3) S(2) 0.075(5) 0.042(3) 0.048(3) 0.001(3) 0.000(3) -0.001(3) S(3) 0.065(4) 0.045(3) 0.056(4) 0.008(3) -0.001(3) -0.003(3) O(1) 0.09(1) 0.07(1) 0.05(1) 0.01(1) -0.01(1) -0.004(9) O(2) 0.14(2) 0.08(2) 0.07(1) -0.03(1) 0.01(1) -0.04(1) N(1) 0.05(1) 0.06(1) 0.06(1) 0.00(1) 0.00(1) -0.02(1) N(2) 0.07(1) 0.05(1) 0.05(1) -0.001(10) -0.01(1) -0.005(9) N(3) 0.06(1) 0.06(1) 0.06(1) 0.00(1) 0.00(1) -0.02(1) C(1) 0.06(2) 0.04(1) 0.04(1) 0.00(1) 0.01(1) 0.005(10) C(2) 0.06(2) 0.04(1) 0.06(2) -0.02(1) 0.02(1) -0.02(1) C(3) 0.06(1) 0.03(1) 0.05(1) 0.016(10) -0.01(1) -0.006(9) C(4) 0.06(2) 0.06(2) 0.05(1) 0.02(1) 0.00(1) 0.02(1) C(5) 0.03(1) 0.05(1) 0.05(1) 0.000(9) -0.001(9) 0.00(1) C(6) 0.08(2) 0.05(1) 0.019(9) 0.00(1) 0.00(1) 0.001(9) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2597 _refine_ls_number_parameters 160 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0722 _refine_ls_R_factor_gt 0.0722 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0947 _refine_ls_wR_factor_gt 0.0948 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 2.289 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -2.68 _refine_diff_density_max 4.97 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir(1) S(1) 2.340(7) 1_555 1_555 yes Ir(1) S(2) 2.332(6) 1_555 1_555 yes Ir(1) S(3) 2.352(7) 1_555 1_555 yes Ir(1) N(1) 2.11(2) 1_555 1_555 yes Ir(1) N(2) 2.08(2) 1_555 1_555 yes Ir(1) N(3) 2.11(2) 1_555 1_555 yes Mo(1) S(1) 2.455(7) 1_555 1_555 yes Mo(1) S(1) 2.455(7) 1_555 3_444 yes Mo(1) S(2) 2.456(6) 1_555 1_555 yes Mo(1) S(2) 2.456(6) 1_555 3_444 yes Mo(1) S(3) 2.463(6) 1_555 1_555 yes Mo(1) S(3) 2.463(6) 1_555 3_444 yes S(1) C(1) 1.81(2) 1_555 1_555 yes S(2) C(3) 1.80(2) 1_555 1_555 yes S(3) C(5) 1.87(2) 1_555 1_555 yes N(1) C(2) 1.54(3) 1_555 1_555 yes N(2) C(4) 1.56(3) 1_555 1_555 yes N(3) C(6) 1.52(3) 1_555 1_555 yes C(1) C(2) 1.54(3) 1_555 1_555 yes C(3) C(4) 1.50(3) 1_555 1_555 yes C(5) C(6) 1.46(3) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ir(1) S(2) 94.5(2) 1_555 1_555 1_555 yes S(1) Ir(1) S(3) 92.4(2) 1_555 1_555 1_555 yes S(1) Ir(1) N(1) 85.6(6) 1_555 1_555 1_555 yes S(1) Ir(1) N(2) 90.5(6) 1_555 1_555 1_555 yes S(1) Ir(1) N(3) 174.7(7) 1_555 1_555 1_555 yes S(2) Ir(1) S(3) 93.0(2) 1_555 1_555 1_555 yes S(2) Ir(1) N(1) 179.5(6) 1_555 1_555 1_555 yes S(2) Ir(1) N(2) 85.6(6) 1_555 1_555 1_555 yes S(2) Ir(1) N(3) 90.2(6) 1_555 1_555 1_555 yes S(3) Ir(1) N(1) 87.5(6) 1_555 1_555 1_555 yes S(3) Ir(1) N(2) 176.9(6) 1_555 1_555 1_555 yes S(3) Ir(1) N(3) 84.7(6) 1_555 1_555 1_555 yes N(1) Ir(1) N(2) 93.9(8) 1_555 1_555 1_555 yes N(1) Ir(1) N(3) 89.8(8) 1_555 1_555 1_555 yes N(2) Ir(1) N(3) 92.5(9) 1_555 1_555 1_555 yes S(1) Mo(1) S(1) 180.0 1_555 1_555 3_444 yes S(1) Mo(1) S(2) 88.6(2) 1_555 1_555 1_555 yes S(1) Mo(1) S(2) 91.4(2) 1_555 1_555 3_444 yes S(1) Mo(1) S(3) 87.0(2) 1_555 1_555 1_555 yes S(1) Mo(1) S(3) 93.0(2) 1_555 1_555 3_444 yes S(1) Mo(1) S(2) 91.4(2) 3_444 1_555 1_555 yes S(1) Mo(1) S(2) 88.6(2) 3_444 1_555 3_444 yes S(1) Mo(1) S(3) 93.0(2) 3_444 1_555 1_555 yes S(1) Mo(1) S(3) 87.0(2) 3_444 1_555 3_444 yes S(2) Mo(1) S(2) 180.0 1_555 1_555 3_444 yes S(2) Mo(1) S(3) 87.4(2) 1_555 1_555 1_555 yes S(2) Mo(1) S(3) 92.6(2) 1_555 1_555 3_444 yes S(2) Mo(1) S(3) 92.6(2) 3_444 1_555 1_555 yes S(2) Mo(1) S(3) 87.4(2) 3_444 1_555 3_444 yes S(3) Mo(1) S(3) 180.0 1_555 1_555 3_444 yes Ir(1) S(1) Mo(1) 69.9(2) 1_555 1_555 1_555 yes Ir(1) S(1) C(1) 95.2(8) 1_555 1_555 1_555 yes Mo(1) S(1) C(1) 112.9(8) 1_555 1_555 1_555 yes Ir(1) S(2) Mo(1) 70.0(2) 1_555 1_555 1_555 yes Ir(1) S(2) C(3) 95.7(7) 1_555 1_555 1_555 yes Mo(1) S(2) C(3) 114.4(9) 1_555 1_555 1_555 yes Ir(1) S(3) Mo(1) 69.5(2) 1_555 1_555 1_555 yes Ir(1) S(3) C(5) 93.8(7) 1_555 1_555 1_555 yes Mo(1) S(3) C(5) 113.6(8) 1_555 1_555 1_555 yes Ir(1) N(1) C(2) 112(1) 1_555 1_555 1_555 yes Ir(1) N(1) H(1) 110(1) 1_555 1_555 1_555 no Ir(1) N(1) H(2) 110(1) 1_555 1_555 1_555 no C(2) N(1) H(1) 108(2) 1_555 1_555 1_555 no C(2) N(1) H(2) 108(1) 1_555 1_555 1_555 no H(1) N(1) H(2) 107(1) 1_555 1_555 1_555 no Ir(1) N(2) C(4) 112(1) 1_555 1_555 1_555 yes Ir(1) N(2) H(3) 109(1) 1_555 1_555 1_555 no Ir(1) N(2) H(4) 109(1) 1_555 1_555 1_555 no C(4) N(2) H(3) 108(1) 1_555 1_555 1_555 no C(4) N(2) H(4) 108(1) 1_555 1_555 1_555 no H(3) N(2) H(4) 107(1) 1_555 1_555 1_555 no Ir(1) N(3) C(6) 112(1) 1_555 1_555 1_555 yes Ir(1) N(3) H(5) 109(1) 1_555 1_555 1_555 no Ir(1) N(3) H(6) 109(1) 1_555 1_555 1_555 no C(6) N(3) H(5) 109(1) 1_555 1_555 1_555 no C(6) N(3) H(6) 109(1) 1_555 1_555 1_555 no H(5) N(3) H(6) 106(2) 1_555 1_555 1_555 no S(1) C(1) C(2) 105(1) 1_555 1_555 1_555 yes S(1) C(1) H(7) 109(1) 1_555 1_555 1_555 no S(1) C(1) H(8) 109(1) 1_555 1_555 1_555 no C(2) C(1) H(7) 111(2) 1_555 1_555 1_555 no C(2) C(1) H(8) 110(2) 1_555 1_555 1_555 no H(7) C(1) H(8) 110(2) 1_555 1_555 1_555 no N(1) C(2) C(1) 107(1) 1_555 1_555 1_555 yes N(1) C(2) H(9) 110(2) 1_555 1_555 1_555 no N(1) C(2) H(10) 108(2) 1_555 1_555 1_555 no C(1) C(2) H(9) 109(2) 1_555 1_555 1_555 no C(1) C(2) H(10) 110(2) 1_555 1_555 1_555 no H(9) C(2) H(10) 110(2) 1_555 1_555 1_555 no S(2) C(3) C(4) 107(1) 1_555 1_555 1_555 yes S(2) C(3) H(11) 110(1) 1_555 1_555 1_555 no S(2) C(3) H(12) 110(1) 1_555 1_555 1_555 no C(4) C(3) H(11) 109(2) 1_555 1_555 1_555 no C(4) C(3) H(12) 110(2) 1_555 1_555 1_555 no H(11) C(3) H(12) 109(2) 1_555 1_555 1_555 no N(2) C(4) C(3) 108(1) 1_555 1_555 1_555 yes N(2) C(4) H(13) 109(2) 1_555 1_555 1_555 no N(2) C(4) H(14) 108(2) 1_555 1_555 1_555 no C(3) C(4) H(13) 110(2) 1_555 1_555 1_555 no C(3) C(4) H(14) 109(2) 1_555 1_555 1_555 no H(13) C(4) H(14) 110(2) 1_555 1_555 1_555 no S(3) C(5) C(6) 104(1) 1_555 1_555 1_555 yes S(3) C(5) H(15) 111(1) 1_555 1_555 1_555 no S(3) C(5) H(16) 110(1) 1_555 1_555 1_555 no C(6) C(5) H(15) 110(2) 1_555 1_555 1_555 no C(6) C(5) H(16) 110(2) 1_555 1_555 1_555 no H(15) C(5) H(16) 109(2) 1_555 1_555 1_555 no N(3) C(6) C(5) 109(1) 1_555 1_555 1_555 yes N(3) C(6) H(17) 109(1) 1_555 1_555 1_555 no N(3) C(6) H(18) 108(2) 1_555 1_555 1_555 no C(5) C(6) H(17) 110(2) 1_555 1_555 1_555 no C(5) C(6) H(18) 108(1) 1_555 1_555 1_555 no H(17) C(6) H(18) 110(2) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(2) 2.81(3) 1_555 3_454 ? O(1) N(2) 2.98(3) 1_555 4_444 ? Ir(1) Mo(1) 2.7469(7) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; data_mu971223_miyashita #------------------------------------------------------------------------------ _audit_creation_date 'Tue Aug 10 09:35:55 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1661.53 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H66 Br4 N9 Mo2 O9 S9 Rh3 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 14.236(5) _cell_length_b 14.917(3) _cell_length_c 13.622(2) _cell_angle_alpha 114.81(1) _cell_angle_beta 95.57(2) _cell_angle_gamma 82.46(3) _cell_volume 2600(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 18 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 13.6 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.040 _exptl_crystal_density_diffrn 2.122 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1624.00 _exptl_absorpt_coefficient_mu 4.889 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.795 _exptl_absorpt_correction_T_max 0.997 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -8.98 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 12433 _reflns_number_total 11954 _reflns_number_gt 5987 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_av_sigmaI/netI 0.104 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 27.54 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01762 _diffrn_orient_matrix_UB_12 -0.00163 _diffrn_orient_matrix_UB_13 0.07215 _diffrn_orient_matrix_UB_21 0.00956 _diffrn_orient_matrix_UB_22 -0.07414 _diffrn_orient_matrix_UB_23 -0.03541 _diffrn_orient_matrix_UB_31 0.06804 _diffrn_orient_matrix_UB_32 0.00309 _diffrn_orient_matrix_UB_33 -0.00977 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Br' 'Br' -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mo' 'Mo' -1.683 0.686 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.71927(5) 0.09434(5) 0.69502(6) 0.0306(2) Uani 1.00 d . . . Rh(2) Rh 0.77488(5) 0.66658(5) 1.08427(6) 0.0277(2) Uani 1.00 d . . . Rh(3) Rh 0.76639(5) 0.26954(5) 1.22537(6) 0.0298(2) Uani 1.00 d . . . Mo(1) Mo 0.80807(6) 0.24150(5) 0.91775(6) 0.0294(2) Uani 1.00 d . . . Mo(2) Mo 0.69642(6) 0.48135(6) 1.10355(6) 0.0298(2) Uani 1.00 d . . . Br(1) Br 0.61980(9) 0.92823(10) 1.37811(9) 0.0645(4) Uani 1.00 d . . . Br(2) Br 0.85476(10) 0.91668(8) 1.0865(1) 0.0683(4) Uani 1.00 d . . . Br(3) Br 0.8847(1) 1.1873(1) 1.4728(1) 0.0653(4) Uani 1.00 d . . . Br(4) Br 1.1942(1) 1.2643(1) 1.3785(1) 0.0805(5) Uani 1.00 d . . . S(1) S 0.6408(2) 0.1565(2) 0.8545(2) 0.0347(6) Uani 1.00 d . . . S(2) S 0.8547(2) 0.0607(2) 0.7888(2) 0.0333(6) Uani 1.00 d . . . S(3) S 0.7687(2) 0.2494(2) 0.7416(2) 0.0410(7) Uani 1.00 d . . . S(4) S 0.8666(2) 0.5187(2) 1.0511(2) 0.0369(7) Uani 1.00 d . . . S(5) S 0.7228(2) 0.6563(2) 1.2339(2) 0.0391(7) Uani 1.00 d . . . S(6) S 0.6539(2) 0.5737(2) 0.9828(2) 0.0339(6) Uani 1.00 d . . . S(7) S 0.8090(2) 0.1690(2) 1.0500(2) 0.0315(6) Uani 1.00 d . . . S(8) S 0.7863(2) 0.4250(2) 1.2324(2) 0.0391(7) Uani 1.00 d . . . S(9) S 0.6069(2) 0.2747(2) 1.1718(2) 0.0434(8) Uani 1.00 d . . . O(1) O 0.9172(5) 0.2792(5) 0.9433(5) 0.041(2) Uani 1.00 d . . . O(2) O 0.5831(5) 0.4877(5) 1.1328(6) 0.047(2) Uani 1.00 d . . . O(3) O 0.7288(4) 0.3555(4) 0.9962(5) 0.032(2) Uani 1.00 d . . . O(4) O 1.4473(8) 1.4557(9) 1.3251(9) 0.114(4) Uiso 1.00 d . . . O(5) O 1.5261(9) 1.3768(10) 1.479(1) 0.122(4) Uiso 1.00 d . . . O(6) O 1.2594(10) 1.425(1) 1.281(1) 0.132(5) Uiso 1.00 d . . . O(7) O 1.104(1) 1.586(1) 1.356(1) 0.112(5) Uiso 0.70 d P . . O(8) O 1.396(1) 1.255(1) 1.504(1) 0.106(5) Uiso 0.70 d P . . O(9) O 1.288(1) 1.178(1) 1.127(2) 0.106(6) Uiso 0.60 d P . . O(10) O 1.021(2) 0.439(2) 0.415(2) 0.19(1) Uiso 0.60 d P . . O(11) O 1.001(2) 0.402(2) 0.492(2) 0.081(7) Uiso 0.40 d P . . N(1) N 0.6699(6) -0.0412(6) 0.6624(7) 0.044(2) Uani 1.00 d . . . N(2) N 0.8011(6) 0.0317(6) 0.5568(6) 0.041(2) Uani 1.00 d . . . N(3) N 0.6014(6) 0.1428(7) 0.6181(7) 0.048(3) Uani 1.00 d . . . N(4) N 0.8289(6) 0.6637(5) 0.9466(6) 0.037(2) Uani 1.00 d . . . N(5) N 0.8842(6) 0.7442(6) 1.1883(7) 0.048(3) Uani 1.00 d . . . N(6) N 0.6797(6) 0.7929(6) 1.1062(6) 0.039(2) Uani 1.00 d . . . N(7) N 0.9123(6) 0.2551(6) 1.2654(7) 0.044(3) Uani 1.00 d . . . N(8) N 0.7317(6) 0.3505(6) 1.3888(6) 0.043(3) Uani 1.00 d . . . N(9) N 0.7460(6) 0.1385(6) 1.2402(6) 0.038(2) Uani 1.00 d . . . C(1) C 0.6369(8) 0.0360(7) 0.8559(9) 0.045(3) Uani 1.00 d . . . C(2) C 0.6046(8) -0.0361(8) 0.7450(9) 0.048(3) Uani 1.00 d . . . C(3) C 0.9357(7) 0.0478(8) 0.6857(8) 0.046(3) Uani 1.00 d . . . C(4) C 0.8929(7) -0.0170(8) 0.5785(8) 0.044(3) Uani 1.00 d . . . C(5) C 0.651(1) 0.3091(8) 0.7320(9) 0.065(4) Uani 1.00 d . . . C(6) C 0.6050(10) 0.2435(10) 0.623(1) 0.071(4) Uani 1.00 d . . . C(7) C 0.8794(7) 0.4888(7) 0.9084(8) 0.043(3) Uani 1.00 d . . . C(8) C 0.9041(8) 0.5810(8) 0.8993(9) 0.047(3) Uani 1.00 d . . . C(9) C 0.8386(9) 0.6775(8) 1.3130(9) 0.061(4) Uani 1.00 d . . . C(10) C 0.8736(8) 0.7641(8) 1.3032(8) 0.052(3) Uani 1.00 d . . . C(11) C 0.5585(7) 0.6737(8) 1.0414(9) 0.046(3) Uani 1.00 d . . . C(12) C 0.5893(7) 0.7656(7) 1.0388(8) 0.041(3) Uani 1.00 d . . . C(13) C 0.9331(7) 0.1410(8) 1.0769(9) 0.047(3) Uani 1.00 d . . . C(14) C 0.9734(8) 0.2238(9) 1.170(1) 0.058(4) Uani 1.00 d . . . C(15) C 0.728(1) 0.4993(8) 1.3597(9) 0.071(4) Uani 1.00 d . . . C(16) C 0.751(1) 0.4526(10) 1.4344(9) 0.076(5) Uani 1.00 d . . . C(17) C 0.583(1) 0.165(1) 1.185(1) 0.090(6) Uani 1.00 d . . . C(18) C 0.647(1) 0.121(2) 1.227(2) 0.15(1) Uani 1.00 d . . . H(1) H 0.6356 -0.0627 0.5939 0.0519 Uiso 1.00 calc . . . H(2) H 0.7222 -0.0881 0.6594 0.0519 Uiso 1.00 calc . . . H(3) H 0.7668 -0.0154 0.4998 0.0505 Uiso 1.00 calc . . . H(4) H 0.8123 0.0834 0.5369 0.0505 Uiso 1.00 calc . . . H(5) H 0.5984 0.0970 0.5445 0.0576 Uiso 1.00 calc . . . H(6) H 0.5461 0.1418 0.6521 0.0576 Uiso 1.00 calc . . . H(7) H 0.6982 0.0120 0.8751 0.0551 Uiso 1.00 calc . . . H(8) H 0.5935 0.0412 0.9079 0.0551 Uiso 1.00 calc . . . H(9) H 0.5419 -0.0146 0.7284 0.0597 Uiso 1.00 calc . . . H(10) H 0.6059 -0.1004 0.7445 0.0597 Uiso 1.00 calc . . . H(11) H 0.9418 0.1114 0.6880 0.0534 Uiso 1.00 calc . . . H(12) H 0.9959 0.0184 0.6987 0.0534 Uiso 1.00 calc . . . H(13) H 0.8831 -0.0783 0.5792 0.0531 Uiso 1.00 calc . . . H(14) H 0.9346 -0.0281 0.5235 0.0531 Uiso 1.00 calc . . . H(15) H 0.6159 0.3159 0.7899 0.0766 Uiso 1.00 calc . . . H(16) H 0.6565 0.3724 0.7331 0.0766 Uiso 1.00 calc . . . H(17) H 0.6396 0.2393 0.5665 0.0889 Uiso 1.00 calc . . . H(18) H 0.5418 0.2720 0.6187 0.0889 Uiso 1.00 calc . . . H(19) H 0.7785 0.6568 0.8941 0.0457 Uiso 1.00 calc . . . H(20) H 0.8548 0.7245 0.9656 0.0457 Uiso 1.00 calc . . . H(21) H 0.9431 0.7060 1.1660 0.0573 Uiso 1.00 calc . . . H(22) H 0.8836 0.8059 1.1836 0.0573 Uiso 1.00 calc . . . H(23) H 0.6653 0.8254 1.1797 0.0449 Uiso 1.00 calc . . . H(24) H 0.7083 0.8351 1.0847 0.0449 Uiso 1.00 calc . . . H(25) H 0.9271 0.4359 0.8792 0.0540 Uiso 1.00 calc . . . H(26) H 0.8203 0.4698 0.8687 0.0540 Uiso 1.00 calc . . . H(27) H 0.9091 0.5677 0.8246 0.0554 Uiso 1.00 calc . . . H(28) H 0.9634 0.5991 0.9364 0.0554 Uiso 1.00 calc . . . H(29) H 0.8287 0.6932 1.3866 0.0705 Uiso 1.00 calc . . . H(30) H 0.8815 0.6203 1.2843 0.0705 Uiso 1.00 calc . . . H(31) H 0.9340 0.7752 1.3406 0.0627 Uiso 1.00 calc . . . H(32) H 0.8306 0.8213 1.3346 0.0627 Uiso 1.00 calc . . . H(33) H 0.5015 0.6576 0.9996 0.0544 Uiso 1.00 calc . . . H(34) H 0.5504 0.6837 1.1138 0.0544 Uiso 1.00 calc . . . H(35) H 0.5423 0.8196 1.0690 0.0517 Uiso 1.00 calc . . . H(36) H 0.5997 0.7548 0.9675 0.0517 Uiso 1.00 calc . . . H(37) H 0.9288 0.3178 1.3170 0.0512 Uiso 1.00 calc . . . H(38) H 0.9236 0.2078 1.2953 0.0512 Uiso 1.00 calc . . . H(39) H 0.6662 0.3478 1.3932 0.0515 Uiso 1.00 calc . . . H(40) H 0.7678 0.3188 1.4299 0.0515 Uiso 1.00 calc . . . H(41) H 0.7789 0.0841 1.1861 0.0468 Uiso 1.00 calc . . . H(42) H 0.7692 0.1439 1.3099 0.0468 Uiso 1.00 calc . . . H(43) H 0.9409 0.0831 1.0916 0.0540 Uiso 1.00 calc . . . H(44) H 0.9668 0.1278 1.0147 0.0540 Uiso 1.00 calc . . . H(45) H 0.9750 0.2768 1.1511 0.0726 Uiso 1.00 calc . . . H(46) H 1.0348 0.2012 1.1885 0.0726 Uiso 1.00 calc . . . H(47) H 0.7482 0.5639 1.3904 0.0887 Uiso 1.00 calc . . . H(48) H 0.6607 0.5043 1.3451 0.0887 Uiso 1.00 calc . . . H(49) H 0.7133 0.4880 1.4964 0.0936 Uiso 1.00 calc . . . H(50) H 0.8158 0.4566 1.4561 0.0936 Uiso 1.00 calc . . . H(51) H 0.5290 0.1850 1.2283 0.1090 Uiso 1.00 calc . . . H(52) H 0.5678 0.1193 1.1148 0.1090 Uiso 1.00 calc . . . H(53) H 0.6442 0.0528 1.1857 0.1829 Uiso 1.00 calc . . . H(54) H 0.6270 0.1380 1.2990 0.1829 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0344(4) 0.0259(4) 0.0290(4) -0.0086(3) 0.0026(3) 0.0069(3) Rh(2) 0.0267(4) 0.0197(3) 0.0332(4) -0.0025(3) 0.0013(3) 0.0075(3) Rh(3) 0.0368(5) 0.0271(4) 0.0278(4) -0.0027(3) 0.0052(3) 0.0129(3) Mo(1) 0.0401(5) 0.0209(4) 0.0259(4) -0.0084(3) 0.0034(3) 0.0065(3) Mo(2) 0.0335(5) 0.0207(4) 0.0331(4) -0.0052(3) 0.0017(3) 0.0082(3) Br(1) 0.0467(7) 0.0709(8) 0.0445(7) -0.0051(6) -0.0034(5) -0.0053(6) Br(2) 0.0734(9) 0.0322(6) 0.103(1) -0.0036(6) 0.0371(8) 0.0249(6) Br(3) 0.0807(9) 0.0731(9) 0.0572(7) 0.0020(7) 0.0104(7) 0.0429(7) Br(4) 0.091(1) 0.0644(9) 0.0742(9) 0.0040(8) -0.0058(8) 0.0228(7) S(1) 0.036(1) 0.028(1) 0.037(1) -0.004(1) 0.007(1) 0.010(1) S(2) 0.038(1) 0.026(1) 0.031(1) -0.005(1) 0.005(1) 0.0061(9) S(3) 0.063(2) 0.030(1) 0.032(1) -0.016(1) 0.000(1) 0.012(1) S(4) 0.030(1) 0.025(1) 0.054(2) -0.003(1) 0.003(1) 0.015(1) S(5) 0.054(2) 0.025(1) 0.033(1) -0.008(1) 0.005(1) 0.0060(10) S(6) 0.033(1) 0.029(1) 0.038(1) -0.004(1) 0.000(1) 0.011(1) S(7) 0.038(1) 0.026(1) 0.031(1) -0.003(1) 0.0054(10) 0.0118(10) S(8) 0.060(2) 0.029(1) 0.030(1) -0.010(1) 0.000(1) 0.013(1) S(9) 0.036(1) 0.045(1) 0.052(2) -0.004(1) 0.004(1) 0.022(1) O(1) 0.044(4) 0.038(4) 0.040(4) -0.016(3) -0.001(3) 0.011(3) O(2) 0.036(4) 0.044(4) 0.059(5) -0.006(3) 0.012(3) 0.016(4) O(3) 0.041(4) 0.025(3) 0.030(3) -0.005(3) 0.000(3) 0.009(3) N(1) 0.041(5) 0.032(4) 0.053(5) -0.017(4) 0.002(4) 0.008(4) N(2) 0.042(5) 0.044(5) 0.036(5) -0.018(4) 0.001(4) 0.011(4) N(3) 0.045(5) 0.052(6) 0.038(5) -0.007(4) -0.008(4) 0.014(4) N(4) 0.042(5) 0.024(4) 0.043(5) -0.002(4) 0.009(4) 0.010(4) N(5) 0.040(5) 0.039(5) 0.062(6) -0.013(4) -0.010(4) 0.016(4) N(6) 0.038(5) 0.032(4) 0.047(5) -0.003(4) 0.008(4) 0.015(4) N(7) 0.048(5) 0.044(5) 0.045(5) -0.012(4) -0.002(4) 0.022(4) N(8) 0.063(6) 0.034(5) 0.034(4) 0.003(4) 0.014(4) 0.014(4) N(9) 0.040(5) 0.035(4) 0.046(5) -0.008(4) 0.003(4) 0.023(4) C(1) 0.053(7) 0.035(6) 0.055(6) -0.013(5) 0.010(5) 0.022(5) C(2) 0.042(6) 0.038(6) 0.059(7) -0.013(5) 0.007(5) 0.013(5) C(3) 0.039(6) 0.048(6) 0.041(6) -0.004(5) 0.012(5) 0.007(5) C(4) 0.041(6) 0.046(6) 0.032(5) -0.008(5) 0.010(5) 0.000(5) C(5) 0.10(1) 0.039(6) 0.051(7) -0.005(7) -0.014(7) 0.020(5) C(6) 0.080(10) 0.061(8) 0.073(9) -0.009(7) -0.027(7) 0.036(7) C(7) 0.042(6) 0.026(5) 0.053(6) -0.001(4) 0.021(5) 0.004(5) C(8) 0.046(7) 0.035(6) 0.055(7) -0.002(5) 0.010(5) 0.011(5) C(9) 0.077(9) 0.043(7) 0.057(7) -0.029(6) -0.034(6) 0.017(6) C(10) 0.068(8) 0.039(6) 0.039(6) -0.021(6) -0.018(5) 0.006(5) C(11) 0.026(6) 0.039(6) 0.067(7) 0.003(5) -0.001(5) 0.019(5) C(12) 0.030(6) 0.035(5) 0.056(6) 0.011(4) 0.001(5) 0.021(5) C(13) 0.039(6) 0.045(6) 0.056(7) 0.006(5) 0.015(5) 0.021(5) C(14) 0.042(7) 0.064(8) 0.070(8) -0.005(6) 0.004(6) 0.029(7) C(15) 0.14(1) 0.035(6) 0.030(6) -0.005(7) 0.021(7) 0.006(5) C(16) 0.13(1) 0.058(8) 0.035(6) -0.005(8) 0.032(7) 0.008(6) C(17) 0.07(1) 0.10(1) 0.14(1) -0.052(9) -0.024(10) 0.08(1) C(18) 0.07(1) 0.15(2) 0.34(3) -0.01(1) 0.01(2) 0.20(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5987 _refine_ls_number_parameters 466 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0434 _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0553 _refine_ls_wR_factor_gt 0.0553 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.343 _refine_ls_shift/su_max 2.1320 _refine_ls_shift/su_mean 0.0050 _refine_diff_density_min -0.71 _refine_diff_density_max 1.06 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh(1) S(1) 2.310(3) 1_555 1_555 yes Rh(1) S(2) 2.324(3) 1_555 1_555 yes Rh(1) S(3) 2.315(2) 1_555 1_555 yes Rh(1) N(1) 2.083(8) 1_555 1_555 yes Rh(1) N(2) 2.107(8) 1_555 1_555 yes Rh(1) N(3) 2.100(9) 1_555 1_555 yes Rh(2) S(4) 2.302(2) 1_555 1_555 yes Rh(2) S(5) 2.306(3) 1_555 1_555 yes Rh(2) S(6) 2.313(3) 1_555 1_555 yes Rh(2) N(4) 2.078(8) 1_555 1_555 yes Rh(2) N(5) 2.107(8) 1_555 1_555 yes Rh(2) N(6) 2.101(8) 1_555 1_555 yes Rh(3) S(7) 2.315(2) 1_555 1_555 yes Rh(3) S(8) 2.334(3) 1_555 1_555 yes Rh(3) S(9) 2.318(3) 1_555 1_555 yes Rh(3) N(7) 2.102(9) 1_555 1_555 yes Rh(3) N(8) 2.112(8) 1_555 1_555 yes Rh(3) N(9) 2.107(8) 1_555 1_555 yes Mo(1) S(1) 2.738(3) 1_555 1_555 yes Mo(1) S(2) 2.565(2) 1_555 1_555 yes Mo(1) S(3) 2.459(3) 1_555 1_555 yes Mo(1) S(7) 2.458(2) 1_555 1_555 yes Mo(1) O(1) 1.677(7) 1_555 1_555 yes Mo(1) O(3) 1.875(6) 1_555 1_555 yes Mo(2) S(4) 2.778(3) 1_555 1_555 yes Mo(2) S(5) 2.518(2) 1_555 1_555 yes Mo(2) S(6) 2.541(3) 1_555 1_555 yes Mo(2) S(8) 2.439(3) 1_555 1_555 yes Mo(2) O(2) 1.681(7) 1_555 1_555 yes Mo(2) O(3) 1.864(6) 1_555 1_555 yes S(1) C(1) 1.814(10) 1_555 1_555 yes S(2) C(3) 1.84(1) 1_555 1_555 yes S(3) C(5) 1.81(1) 1_555 1_555 yes S(4) C(7) 1.82(1) 1_555 1_555 yes S(5) C(9) 1.87(1) 1_555 1_555 yes S(6) C(11) 1.84(1) 1_555 1_555 yes S(7) C(13) 1.80(1) 1_555 1_555 yes S(8) C(15) 1.83(1) 1_555 1_555 yes S(9) C(17) 1.79(1) 1_555 1_555 yes O(10) O(11) 1.44(3) 1_555 1_555 yes N(1) C(2) 1.50(1) 1_555 1_555 yes N(2) C(4) 1.48(1) 1_555 1_555 yes N(3) C(6) 1.48(1) 1_555 1_555 yes N(4) C(8) 1.48(1) 1_555 1_555 yes N(5) C(10) 1.49(1) 1_555 1_555 yes N(6) C(12) 1.50(1) 1_555 1_555 yes N(7) C(14) 1.50(1) 1_555 1_555 yes N(8) C(16) 1.44(1) 1_555 1_555 yes N(9) C(18) 1.45(2) 1_555 1_555 yes C(1) C(2) 1.51(1) 1_555 1_555 yes C(3) C(4) 1.50(1) 1_555 1_555 yes C(5) C(6) 1.53(2) 1_555 1_555 yes C(7) C(8) 1.52(1) 1_555 1_555 yes C(9) C(10) 1.50(2) 1_555 1_555 yes C(11) C(12) 1.51(1) 1_555 1_555 yes C(13) C(14) 1.48(2) 1_555 1_555 yes C(15) C(16) 1.45(2) 1_555 1_555 yes C(17) C(18) 1.29(2) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Rh(1) S(2) 88.34(9) 1_555 1_555 1_555 yes S(1) Rh(1) S(3) 89.47(9) 1_555 1_555 1_555 yes S(1) Rh(1) N(1) 86.8(2) 1_555 1_555 1_555 yes S(1) Rh(1) N(2) 174.6(2) 1_555 1_555 1_555 yes S(1) Rh(1) N(3) 90.6(2) 1_555 1_555 1_555 yes S(2) Rh(1) S(3) 87.50(9) 1_555 1_555 1_555 yes S(2) Rh(1) N(1) 92.5(3) 1_555 1_555 1_555 yes S(2) Rh(1) N(2) 86.4(2) 1_555 1_555 1_555 yes S(2) Rh(1) N(3) 172.9(3) 1_555 1_555 1_555 yes S(3) Rh(1) N(1) 176.2(2) 1_555 1_555 1_555 yes S(3) Rh(1) N(2) 91.6(2) 1_555 1_555 1_555 yes S(3) Rh(1) N(3) 85.5(3) 1_555 1_555 1_555 yes N(1) Rh(1) N(2) 92.2(3) 1_555 1_555 1_555 yes N(1) Rh(1) N(3) 94.4(3) 1_555 1_555 1_555 yes N(2) Rh(1) N(3) 94.8(3) 1_555 1_555 1_555 yes S(4) Rh(2) S(5) 87.81(9) 1_555 1_555 1_555 yes S(4) Rh(2) S(6) 87.29(9) 1_555 1_555 1_555 yes S(4) Rh(2) N(4) 87.1(2) 1_555 1_555 1_555 yes S(4) Rh(2) N(5) 89.9(2) 1_555 1_555 1_555 yes S(4) Rh(2) N(6) 174.2(2) 1_555 1_555 1_555 yes S(5) Rh(2) S(6) 88.06(9) 1_555 1_555 1_555 yes S(5) Rh(2) N(4) 174.9(2) 1_555 1_555 1_555 yes S(5) Rh(2) N(5) 86.4(3) 1_555 1_555 1_555 yes S(5) Rh(2) N(6) 91.6(2) 1_555 1_555 1_555 yes S(6) Rh(2) N(4) 91.5(2) 1_555 1_555 1_555 yes S(6) Rh(2) N(5) 173.9(3) 1_555 1_555 1_555 yes S(6) Rh(2) N(6) 86.9(2) 1_555 1_555 1_555 yes N(4) Rh(2) N(5) 93.8(3) 1_555 1_555 1_555 yes N(4) Rh(2) N(6) 93.5(3) 1_555 1_555 1_555 yes N(5) Rh(2) N(6) 95.8(3) 1_555 1_555 1_555 yes S(7) Rh(3) S(8) 100.24(9) 1_555 1_555 1_555 yes S(7) Rh(3) S(9) 91.73(9) 1_555 1_555 1_555 yes S(7) Rh(3) N(7) 84.9(2) 1_555 1_555 1_555 yes S(7) Rh(3) N(8) 175.0(2) 1_555 1_555 1_555 yes S(7) Rh(3) N(9) 86.9(2) 1_555 1_555 1_555 yes S(8) Rh(3) S(9) 95.04(10) 1_555 1_555 1_555 yes S(8) Rh(3) N(7) 87.5(2) 1_555 1_555 1_555 yes S(8) Rh(3) N(8) 84.2(2) 1_555 1_555 1_555 yes S(8) Rh(3) N(9) 172.8(2) 1_555 1_555 1_555 yes S(9) Rh(3) N(7) 176.1(2) 1_555 1_555 1_555 yes S(9) Rh(3) N(8) 90.2(3) 1_555 1_555 1_555 yes S(9) Rh(3) N(9) 85.8(2) 1_555 1_555 1_555 yes N(7) Rh(3) N(8) 92.9(3) 1_555 1_555 1_555 yes N(7) Rh(3) N(9) 92.0(3) 1_555 1_555 1_555 yes N(8) Rh(3) N(9) 88.6(3) 1_555 1_555 1_555 yes S(1) Mo(1) S(2) 74.93(8) 1_555 1_555 1_555 yes S(1) Mo(1) S(3) 77.34(8) 1_555 1_555 1_555 yes S(1) Mo(1) S(7) 80.53(8) 1_555 1_555 1_555 yes S(1) Mo(1) O(1) 172.1(2) 1_555 1_555 1_555 yes S(1) Mo(1) O(3) 83.2(2) 1_555 1_555 1_555 yes S(2) Mo(1) S(3) 79.35(8) 1_555 1_555 1_555 yes S(2) Mo(1) S(7) 82.84(8) 1_555 1_555 1_555 yes S(2) Mo(1) O(1) 97.3(2) 1_555 1_555 1_555 yes S(2) Mo(1) O(3) 158.2(2) 1_555 1_555 1_555 yes S(3) Mo(1) S(7) 154.52(8) 1_555 1_555 1_555 yes S(3) Mo(1) O(1) 100.2(2) 1_555 1_555 1_555 yes S(3) Mo(1) O(3) 95.2(2) 1_555 1_555 1_555 yes S(7) Mo(1) O(1) 100.1(2) 1_555 1_555 1_555 yes S(7) Mo(1) O(3) 94.6(2) 1_555 1_555 1_555 yes O(1) Mo(1) O(3) 104.5(3) 1_555 1_555 1_555 yes S(4) Mo(2) S(5) 74.02(8) 1_555 1_555 1_555 yes S(4) Mo(2) S(6) 73.42(8) 1_555 1_555 1_555 yes S(4) Mo(2) S(8) 88.17(9) 1_555 1_555 1_555 yes S(4) Mo(2) O(2) 164.6(3) 1_555 1_555 1_555 yes S(4) Mo(2) O(3) 82.2(2) 1_555 1_555 1_555 yes S(5) Mo(2) S(6) 78.77(8) 1_555 1_555 1_555 yes S(5) Mo(2) S(8) 87.94(8) 1_555 1_555 1_555 yes S(5) Mo(2) O(2) 96.0(2) 1_555 1_555 1_555 yes S(5) Mo(2) O(3) 155.9(2) 1_555 1_555 1_555 yes S(6) Mo(2) S(8) 159.61(9) 1_555 1_555 1_555 yes S(6) Mo(2) O(2) 93.3(3) 1_555 1_555 1_555 yes S(6) Mo(2) O(3) 98.4(2) 1_555 1_555 1_555 yes S(8) Mo(2) O(2) 103.5(3) 1_555 1_555 1_555 yes S(8) Mo(2) O(3) 87.4(2) 1_555 1_555 1_555 yes O(2) Mo(2) O(3) 108.1(3) 1_555 1_555 1_555 yes Rh(1) S(1) Mo(1) 77.14(7) 1_555 1_555 1_555 yes Rh(1) S(1) C(1) 94.6(3) 1_555 1_555 1_555 yes Mo(1) S(1) C(1) 117.9(4) 1_555 1_555 1_555 yes Rh(1) S(2) Mo(1) 80.52(8) 1_555 1_555 1_555 yes Rh(1) S(2) C(3) 94.5(4) 1_555 1_555 1_555 yes Mo(1) S(2) C(3) 113.6(4) 1_555 1_555 1_555 yes Rh(1) S(3) Mo(1) 83.01(8) 1_555 1_555 1_555 yes Rh(1) S(3) C(5) 95.2(4) 1_555 1_555 1_555 yes Mo(1) S(3) C(5) 113.5(4) 1_555 1_555 1_555 yes Rh(2) S(4) Mo(2) 78.32(8) 1_555 1_555 1_555 yes Rh(2) S(4) C(7) 94.7(3) 1_555 1_555 1_555 yes Mo(2) S(4) C(7) 116.3(3) 1_555 1_555 1_555 yes Rh(2) S(5) Mo(2) 83.92(8) 1_555 1_555 1_555 yes Rh(2) S(5) C(9) 95.5(4) 1_555 1_555 1_555 yes Mo(2) S(5) C(9) 117.9(4) 1_555 1_555 1_555 yes Rh(2) S(6) Mo(2) 83.26(8) 1_555 1_555 1_555 yes Rh(2) S(6) C(11) 94.8(3) 1_555 1_555 1_555 yes Mo(2) S(6) C(11) 110.0(4) 1_555 1_555 1_555 yes Rh(3) S(7) Mo(1) 119.68(10) 1_555 1_555 1_555 yes Rh(3) S(7) C(13) 98.9(3) 1_555 1_555 1_555 yes Mo(1) S(7) C(13) 103.8(4) 1_555 1_555 1_555 yes Rh(3) S(8) Mo(2) 119.4(1) 1_555 1_555 1_555 yes Rh(3) S(8) C(15) 96.9(4) 1_555 1_555 1_555 yes Mo(2) S(8) C(15) 103.5(4) 1_555 1_555 1_555 yes Rh(3) S(9) C(17) 97.1(5) 1_555 1_555 1_555 yes Mo(1) O(3) Mo(2) 157.0(4) 1_555 1_555 1_555 yes Rh(1) N(1) C(2) 113.5(6) 1_555 1_555 1_555 yes Rh(1) N(1) H(1) 108.4(6) 1_555 1_555 1_555 no Rh(1) N(1) H(2) 109.0(6) 1_555 1_555 1_555 no C(2) N(1) H(1) 107.7(8) 1_555 1_555 1_555 no C(2) N(1) H(2) 108.7(8) 1_555 1_555 1_555 no H(1) N(1) H(2) 109.6(8) 1_555 1_555 1_555 no Rh(1) N(2) C(4) 111.1(6) 1_555 1_555 1_555 yes Rh(1) N(2) H(3) 108.8(6) 1_555 1_555 1_555 no Rh(1) N(2) H(4) 108.5(6) 1_555 1_555 1_555 no C(4) N(2) H(3) 109.5(8) 1_555 1_555 1_555 no C(4) N(2) H(4) 109.3(8) 1_555 1_555 1_555 no H(3) N(2) H(4) 109.6(8) 1_555 1_555 1_555 no Rh(1) N(3) C(6) 113.8(7) 1_555 1_555 1_555 yes Rh(1) N(3) H(5) 107.9(7) 1_555 1_555 1_555 no Rh(1) N(3) H(6) 107.5(6) 1_555 1_555 1_555 no C(6) N(3) H(5) 109.0(9) 1_555 1_555 1_555 no C(6) N(3) H(6) 109.4(9) 1_555 1_555 1_555 no H(5) N(3) H(6) 109.2(8) 1_555 1_555 1_555 no Rh(2) N(4) C(8) 113.2(6) 1_555 1_555 1_555 yes Rh(2) N(4) H(19) 108.2(6) 1_555 1_555 1_555 no Rh(2) N(4) H(20) 108.2(6) 1_555 1_555 1_555 no C(8) N(4) H(19) 108.6(7) 1_555 1_555 1_555 no C(8) N(4) H(20) 108.6(8) 1_555 1_555 1_555 no H(19) N(4) H(20) 110.0(8) 1_555 1_555 1_555 no Rh(2) N(5) C(10) 112.8(7) 1_555 1_555 1_555 yes Rh(2) N(5) H(21) 108.7(6) 1_555 1_555 1_555 no Rh(2) N(5) H(22) 108.7(6) 1_555 1_555 1_555 no C(10) N(5) H(21) 108.6(9) 1_555 1_555 1_555 no C(10) N(5) H(22) 108.3(8) 1_555 1_555 1_555 no H(21) N(5) H(22) 109.7(9) 1_555 1_555 1_555 no Rh(2) N(6) C(12) 111.4(6) 1_555 1_555 1_555 yes Rh(2) N(6) H(23) 108.8(6) 1_555 1_555 1_555 no Rh(2) N(6) H(24) 108.7(6) 1_555 1_555 1_555 no C(12) N(6) H(23) 108.9(8) 1_555 1_555 1_555 no C(12) N(6) H(24) 108.4(8) 1_555 1_555 1_555 no H(23) N(6) H(24) 110.7(8) 1_555 1_555 1_555 no Rh(3) N(7) C(14) 113.4(6) 1_555 1_555 1_555 yes Rh(3) N(7) H(37) 108.0(6) 1_555 1_555 1_555 no Rh(3) N(7) H(38) 108.2(6) 1_555 1_555 1_555 no C(14) N(7) H(37) 107.8(8) 1_555 1_555 1_555 no C(14) N(7) H(38) 109.2(9) 1_555 1_555 1_555 no H(37) N(7) H(38) 110.2(8) 1_555 1_555 1_555 no Rh(3) N(8) C(16) 114.6(7) 1_555 1_555 1_555 yes Rh(3) N(8) H(39) 107.8(6) 1_555 1_555 1_555 no Rh(3) N(8) H(40) 107.6(6) 1_555 1_555 1_555 no C(16) N(8) H(39) 109.0(9) 1_555 1_555 1_555 no C(16) N(8) H(40) 108.2(9) 1_555 1_555 1_555 no H(39) N(8) H(40) 109.6(8) 1_555 1_555 1_555 no Rh(3) N(9) C(18) 112.2(8) 1_555 1_555 1_555 yes Rh(3) N(9) H(41) 109.1(6) 1_555 1_555 1_555 no Rh(3) N(9) H(42) 108.8(6) 1_555 1_555 1_555 no C(18) N(9) H(41) 107(1) 1_555 1_555 1_555 no C(18) N(9) H(42) 108(1) 1_555 1_555 1_555 no H(41) N(9) H(42) 110.5(8) 1_555 1_555 1_555 no S(1) C(1) C(2) 109.3(7) 1_555 1_555 1_555 yes S(1) C(1) H(7) 110.2(8) 1_555 1_555 1_555 no S(1) C(1) H(8) 110.0(8) 1_555 1_555 1_555 no C(2) C(1) H(7) 109.5(9) 1_555 1_555 1_555 no C(2) C(1) H(8) 109.3(9) 1_555 1_555 1_555 no H(7) C(1) H(8) 108(1) 1_555 1_555 1_555 no N(1) C(2) C(1) 109.6(8) 1_555 1_555 1_555 yes N(1) C(2) H(9) 110.0(10) 1_555 1_555 1_555 no N(1) C(2) H(10) 109.2(9) 1_555 1_555 1_555 no C(1) C(2) H(9) 109.3(10) 1_555 1_555 1_555 no C(1) C(2) H(10) 109.5(10) 1_555 1_555 1_555 no H(9) C(2) H(10) 109.3(10) 1_555 1_555 1_555 no S(2) C(3) C(4) 106.8(7) 1_555 1_555 1_555 yes S(2) C(3) H(11) 109.5(7) 1_555 1_555 1_555 no S(2) C(3) H(12) 109.8(8) 1_555 1_555 1_555 no C(4) C(3) H(11) 110.4(10) 1_555 1_555 1_555 no C(4) C(3) H(12) 110.5(9) 1_555 1_555 1_555 no H(11) C(3) H(12) 109(1) 1_555 1_555 1_555 no N(2) C(4) C(3) 110.0(8) 1_555 1_555 1_555 yes N(2) C(4) H(13) 109.2(9) 1_555 1_555 1_555 no N(2) C(4) H(14) 109.1(10) 1_555 1_555 1_555 no C(3) C(4) H(13) 109.5(10) 1_555 1_555 1_555 no C(3) C(4) H(14) 109.2(9) 1_555 1_555 1_555 no H(13) C(4) H(14) 109.8(10) 1_555 1_555 1_555 no S(3) C(5) C(6) 107.1(9) 1_555 1_555 1_555 yes S(3) C(5) H(15) 110.1(9) 1_555 1_555 1_555 no S(3) C(5) H(16) 109(1) 1_555 1_555 1_555 no C(6) C(5) H(15) 110(1) 1_555 1_555 1_555 no C(6) C(5) H(16) 109(1) 1_555 1_555 1_555 no H(15) C(5) H(16) 110(1) 1_555 1_555 1_555 no N(3) C(6) C(5) 109.9(9) 1_555 1_555 1_555 yes N(3) C(6) H(17) 109(1) 1_555 1_555 1_555 no N(3) C(6) H(18) 108(1) 1_555 1_555 1_555 no C(5) C(6) H(17) 109(1) 1_555 1_555 1_555 no C(5) C(6) H(18) 108(1) 1_555 1_555 1_555 no H(17) C(6) H(18) 110(1) 1_555 1_555 1_555 no S(4) C(7) C(8) 108.3(7) 1_555 1_555 1_555 yes S(4) C(7) H(25) 110.7(9) 1_555 1_555 1_555 no S(4) C(7) H(26) 109.5(7) 1_555 1_555 1_555 no C(8) C(7) H(25) 110.5(9) 1_555 1_555 1_555 no C(8) C(7) H(26) 109.1(10) 1_555 1_555 1_555 no H(25) C(7) H(26) 108.9(9) 1_555 1_555 1_555 no N(4) C(8) C(7) 109.8(8) 1_555 1_555 1_555 yes N(4) C(8) H(27) 109.1(10) 1_555 1_555 1_555 no N(4) C(8) H(28) 110.0(9) 1_555 1_555 1_555 no C(7) C(8) H(27) 109.8(9) 1_555 1_555 1_555 no C(7) C(8) H(28) 109(1) 1_555 1_555 1_555 no H(27) C(8) H(28) 108(1) 1_555 1_555 1_555 no S(5) C(9) C(10) 106.4(8) 1_555 1_555 1_555 yes S(5) C(9) H(29) 109(1) 1_555 1_555 1_555 no S(5) C(9) H(30) 109.7(8) 1_555 1_555 1_555 no C(10) C(9) H(29) 110.0(9) 1_555 1_555 1_555 no C(10) C(9) H(30) 111(1) 1_555 1_555 1_555 no H(29) C(9) H(30) 110(1) 1_555 1_555 1_555 no N(5) C(10) C(9) 111.4(8) 1_555 1_555 1_555 yes N(5) C(10) H(31) 108(1) 1_555 1_555 1_555 no N(5) C(10) H(32) 109.1(10) 1_555 1_555 1_555 no C(9) C(10) H(31) 108(1) 1_555 1_555 1_555 no C(9) C(10) H(32) 109(1) 1_555 1_555 1_555 no H(31) C(10) H(32) 109.6(9) 1_555 1_555 1_555 no S(6) C(11) C(12) 106.5(7) 1_555 1_555 1_555 yes S(6) C(11) H(33) 110.2(8) 1_555 1_555 1_555 no S(6) C(11) H(34) 109.8(8) 1_555 1_555 1_555 no C(12) C(11) H(33) 109.6(9) 1_555 1_555 1_555 no C(12) C(11) H(34) 110.5(9) 1_555 1_555 1_555 no H(33) C(11) H(34) 110(1) 1_555 1_555 1_555 no N(6) C(12) C(11) 110.3(8) 1_555 1_555 1_555 yes N(6) C(12) H(35) 107.5(9) 1_555 1_555 1_555 no N(6) C(12) H(36) 108.6(9) 1_555 1_555 1_555 no C(11) C(12) H(35) 109.4(9) 1_555 1_555 1_555 no C(11) C(12) H(36) 110.4(9) 1_555 1_555 1_555 no H(35) C(12) H(36) 110.6(10) 1_555 1_555 1_555 no S(7) C(13) C(14) 112.3(8) 1_555 1_555 1_555 yes S(7) C(13) H(43) 108.8(8) 1_555 1_555 1_555 no S(7) C(13) H(44) 109.1(9) 1_555 1_555 1_555 no C(14) C(13) H(43) 109(1) 1_555 1_555 1_555 no C(14) C(13) H(44) 108(1) 1_555 1_555 1_555 no H(43) C(13) H(44) 109.0(10) 1_555 1_555 1_555 no N(7) C(14) C(13) 109.2(9) 1_555 1_555 1_555 yes N(7) C(14) H(45) 109(1) 1_555 1_555 1_555 no N(7) C(14) H(46) 108(1) 1_555 1_555 1_555 no C(13) C(14) H(45) 108(1) 1_555 1_555 1_555 no C(13) C(14) H(46) 108(1) 1_555 1_555 1_555 no H(45) C(14) H(46) 111(1) 1_555 1_555 1_555 no S(8) C(15) C(16) 109.8(9) 1_555 1_555 1_555 yes S(8) C(15) H(47) 109(1) 1_555 1_555 1_555 no S(8) C(15) H(48) 109.0(9) 1_555 1_555 1_555 no C(16) C(15) H(47) 109(1) 1_555 1_555 1_555 no C(16) C(15) H(48) 109(1) 1_555 1_555 1_555 no H(47) C(15) H(48) 109(1) 1_555 1_555 1_555 no N(8) C(16) C(15) 112(1) 1_555 1_555 1_555 yes N(8) C(16) H(49) 108(1) 1_555 1_555 1_555 no N(8) C(16) H(50) 109(1) 1_555 1_555 1_555 no C(15) C(16) H(49) 108(1) 1_555 1_555 1_555 no C(15) C(16) H(50) 109(1) 1_555 1_555 1_555 no H(49) C(16) H(50) 109(1) 1_555 1_555 1_555 no S(9) C(17) C(18) 119(1) 1_555 1_555 1_555 yes S(9) C(17) H(51) 105(1) 1_555 1_555 1_555 no S(9) C(17) H(52) 106(1) 1_555 1_555 1_555 no C(18) C(17) H(51) 107(1) 1_555 1_555 1_555 no C(18) C(17) H(52) 107(2) 1_555 1_555 1_555 no H(51) C(17) H(52) 110(1) 1_555 1_555 1_555 no N(9) C(18) C(17) 122(1) 1_555 1_555 1_555 yes N(9) C(18) H(53) 106(1) 1_555 1_555 1_555 no N(9) C(18) H(54) 105(2) 1_555 1_555 1_555 no C(17) C(18) H(53) 105(2) 1_555 1_555 1_555 no C(17) C(18) H(54) 105(1) 1_555 1_555 1_555 no H(53) C(18) H(54) 109(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Mo(1) S(1) 2.738(3) 1_555 1_555 ? Mo(1) S(2) 2.565(2) 1_555 1_555 ? Mo(2) S(4) 2.778(3) 1_555 1_555 ? Mo(2) S(5) 2.518(2) 1_555 1_555 ? Mo(2) S(6) 2.541(3) 1_555 1_555 ? Br(3) O(7) 3.22(2) 1_555 2_788 ? Br(4) O(8) 3.22(2) 1_555 1_555 ? O(4) O(6) 2.74(2) 1_555 1_555 ? O(4) O(5) 2.82(2) 1_555 2_888 ? O(4) O(5) 2.88(2) 1_555 1_555 ? O(5) O(8) 2.89(2) 1_555 1_555 ? O(5) N(8) 3.20(2) 1_555 1_665 ? O(6) O(7) 2.94(2) 1_555 1_555 ? O(6) N(4) 3.03(2) 1_555 2_777 ? O(6) C(8) 3.19(2) 1_555 2_777 ? O(7) O(11) 2.60(3) 1_555 2_777 ? O(7) O(10) 3.03(4) 1_555 1_566 ? O(8) N(1) 3.24(2) 1_555 2_767 ? O(9) N(4) 3.15(2) 1_555 2_777 ? O(10) N(7) 3.14(3) 1_555 1_554 ? O(11) N(7) 3.20(2) 1_555 1_554 ? Rh(1) Mo(1) 3.165(1) 1_555 1_555 ? Rh(2) Mo(2) 3.229(1) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ;