# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name 'Mitsushiro Nomura' _publ_contact_author_name 'Mitsushiro Nomura' _publ_contact_author_email mitsushiro@riken.jp data___(C5Me5)Co(dcmedt) _database_code_depnum_ccdc_archive 'CCDC 788003' #TrackingRef '- CIF_(C5Me5)Co(dcmedt).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C16 H21 Co O4 S2 ' _chemical_formula_moiety 'C16 H21 Co O4 S2 ' _chemical_formula_weight 400.39 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 11.162(5) _cell_length_b 10.267(4) _cell_length_c 16.098(7) _cell_angle_alpha 90.0000 _cell_angle_beta 95.1531(18) _cell_angle_gamma 90.0000 _cell_volume 1837.3(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2601 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description chip _exptl_crystal_colour purple _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832.00 _exptl_absorpt_coefficient_mu 1.176 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.694 _exptl_absorpt_correction_T_max 0.943 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 14106 _diffrn_reflns_av_R_equivalents 0.055 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 16 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4199 _reflns_number_gt 2108 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.1346 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2141 _refine_ls_number_parameters 229 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.2000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.52 _refine_diff_density_min -0.41 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Co Co 0.349 0.972 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co(1) Co 0.15637(8) 0.24230(8) 0.13977(5) 0.0463(2) Uani 1.00 1 d . . . S(1) S 0.20986(18) 0.08371(17) 0.06857(10) 0.0593(5) Uani 1.00 1 d . . . S(2) S 0.23678(16) 0.16070(17) 0.25110(9) 0.0525(5) Uani 1.00 1 d . . . O(1) O 0.3031(6) -0.2132(5) 0.0669(4) 0.110(2) Uani 1.00 1 d . . . O(2) O 0.4705(4) -0.1081(5) 0.1083(3) 0.0755(17) Uani 1.00 1 d . . . O(3) O 0.4134(5) -0.0132(5) 0.3517(3) 0.098(2) Uani 1.00 1 d . . . O(4) O 0.3818(4) -0.1809(4) 0.2673(2) 0.0614(14) Uani 1.00 1 d . . . C(1) C 0.2925(5) -0.0134(6) 0.1384(3) 0.0485(18) Uani 1.00 1 d . . . C(2) C 0.3051(5) 0.0191(5) 0.2201(3) 0.0442(17) Uani 1.00 1 d . . . C(3) C 0.3543(6) -0.1247(7) 0.1014(4) 0.059(2) Uani 1.00 1 d . . . C(4) C 0.5422(8) -0.2096(9) 0.0745(5) 0.109(3) Uani 1.00 1 d . . . C(5) C 0.3726(6) -0.0567(6) 0.2863(4) 0.053(2) Uani 1.00 1 d . . . C(6) C 0.4530(7) -0.2609(6) 0.3262(4) 0.076(2) Uani 1.00 1 d . . . C(7) C -0.0103(6) 0.3222(7) 0.1169(4) 0.059(2) Uani 1.00 1 d . . . C(8) C 0.0573(6) 0.3386(6) 0.0454(3) 0.053(2) Uani 1.00 1 d . . . C(9) C 0.1646(6) 0.4088(5) 0.0710(3) 0.054(2) Uani 1.00 1 d . . . C(10) C 0.1616(6) 0.4381(6) 0.1575(4) 0.057(2) Uani 1.00 1 d . . . C(11) C 0.0549(6) 0.3864(6) 0.1857(4) 0.056(2) Uani 1.00 1 d . . . C(12) C -0.1266(6) 0.2530(8) 0.1174(5) 0.085(3) Uani 1.00 1 d . . . C(13) C 0.0210(8) 0.2886(7) -0.0404(3) 0.081(2) Uani 1.00 1 d . . . C(14) C 0.2603(7) 0.4496(7) 0.0180(4) 0.085(2) Uani 1.00 1 d . . . C(15) C 0.2540(8) 0.5144(7) 0.2095(5) 0.085(2) Uani 1.00 1 d . . . C(16) C 0.0154(7) 0.3959(8) 0.2718(4) 0.084(2) Uani 1.00 1 d . . . H(1) H 0.5625 -0.2743 0.1155 0.133 Uiso 1.00 1 c R . . H(2) H 0.6137 -0.1737 0.0561 0.133 Uiso 1.00 1 c R . . H(3) H 0.4956 -0.2476 0.0285 0.133 Uiso 1.00 1 c R . . H(4) H 0.5343 -0.2611 0.3132 0.089 Uiso 1.00 1 c R . . H(5) H 0.4226 -0.3474 0.3237 0.089 Uiso 1.00 1 c R . . H(6) H 0.4487 -0.2271 0.3808 0.089 Uiso 1.00 1 c R . . H(7) H -0.1499 0.2185 0.0637 0.102 Uiso 1.00 1 c R . . H(8) H -0.1864 0.3120 0.1328 0.102 Uiso 1.00 1 c R . . H(9) H -0.1179 0.1840 0.1568 0.102 Uiso 1.00 1 c R . . H(10) H 0.0810 0.3116 -0.0760 0.096 Uiso 1.00 1 c R . . H(11) H -0.0537 0.3259 -0.0609 0.096 Uiso 1.00 1 c R . . H(12) H 0.0135 0.1965 -0.0387 0.096 Uiso 1.00 1 c R . . H(13) H 0.3187 0.4996 0.0506 0.106 Uiso 1.00 1 c R . . H(14) H 0.2261 0.5009 -0.0272 0.106 Uiso 1.00 1 c R . . H(15) H 0.2974 0.3747 -0.0030 0.106 Uiso 1.00 1 c R . . H(16) H 0.2327 0.5211 0.2651 0.102 Uiso 1.00 1 c R . . H(17) H 0.2594 0.5991 0.1864 0.102 Uiso 1.00 1 c R . . H(18) H 0.3296 0.4717 0.2093 0.102 Uiso 1.00 1 c R . . H(19) H -0.0607 0.3547 0.2722 0.102 Uiso 1.00 1 c R . . H(20) H 0.0084 0.4849 0.2868 0.102 Uiso 1.00 1 c R . . H(21) H 0.0718 0.3540 0.3106 0.102 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co(1) 0.0489(5) 0.0367(4) 0.0534(4) 0.0066(4) 0.0055(3) 0.0028(4) S(1) 0.0754(13) 0.0477(10) 0.0536(9) 0.0177(9) -0.0003(8) -0.0022(8) S(2) 0.0572(11) 0.0459(9) 0.0541(9) 0.0111(8) 0.0037(7) -0.0014(7) O(1) 0.104(5) 0.073(3) 0.144(5) 0.024(3) -0.035(4) -0.055(3) O(2) 0.068(3) 0.068(3) 0.092(3) 0.022(2) 0.020(2) 0.001(2) O(3) 0.135(5) 0.069(3) 0.079(3) 0.029(3) -0.042(3) -0.013(3) O(4) 0.067(3) 0.047(2) 0.069(2) 0.012(2) -0.006(2) 0.008(2) C(1) 0.044(3) 0.040(3) 0.061(3) 0.005(3) -0.003(2) -0.001(3) C(2) 0.038(3) 0.032(3) 0.061(3) 0.002(2) -0.003(2) 0.001(2) C(3) 0.062(5) 0.049(4) 0.064(4) 0.016(3) -0.011(3) -0.001(3) C(4) 0.106(7) 0.117(7) 0.109(6) 0.071(6) 0.030(5) -0.004(6) C(5) 0.050(4) 0.041(3) 0.066(4) 0.003(3) 0.001(3) -0.005(3) C(6) 0.071(5) 0.063(4) 0.089(5) 0.018(4) -0.014(4) 0.018(4) C(7) 0.051(4) 0.055(4) 0.072(4) 0.006(3) 0.005(3) 0.012(3) C(8) 0.064(4) 0.045(3) 0.051(3) 0.014(3) 0.006(3) -0.002(3) C(9) 0.084(5) 0.029(3) 0.050(3) 0.016(3) 0.012(3) 0.012(2) C(10) 0.055(4) 0.036(3) 0.079(4) 0.012(3) 0.003(3) -0.001(3) C(11) 0.058(4) 0.046(3) 0.063(4) 0.018(3) 0.008(3) 0.007(3) C(12) 0.059(5) 0.093(6) 0.104(6) 0.011(5) 0.011(4) 0.021(5) C(13) 0.109(7) 0.080(5) 0.050(4) 0.023(5) -0.006(4) 0.007(3) C(14) 0.115(7) 0.069(5) 0.080(5) -0.005(5) 0.052(5) 0.015(4) C(15) 0.102(6) 0.053(4) 0.099(5) -0.005(4) 0.005(4) -0.011(4) C(16) 0.094(6) 0.099(6) 0.062(4) 0.038(5) 0.030(4) 0.014(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Co(1) S(1) 2.1082(19) yes . . Co(1) S(2) 2.1048(17) yes . . Co(1) C(7) 2.036(7) yes . . Co(1) C(8) 2.051(6) yes . . Co(1) C(9) 2.044(6) yes . . Co(1) C(10) 2.031(6) yes . . Co(1) C(11) 2.041(6) yes . . S(1) C(1) 1.709(6) yes . . S(2) C(2) 1.736(6) yes . . O(1) C(3) 1.184(9) yes . . O(2) C(3) 1.303(9) yes . . O(2) C(4) 1.449(11) yes . . O(3) C(5) 1.196(8) yes . . O(4) C(5) 1.317(7) yes . . O(4) C(6) 1.439(8) yes . . C(1) C(2) 1.352(8) yes . . C(1) C(3) 1.486(9) yes . . C(2) C(5) 1.471(8) yes . . C(7) C(8) 1.442(9) yes . . C(7) C(11) 1.430(9) yes . . C(7) C(12) 1.481(10) yes . . C(8) C(9) 1.426(9) yes . . C(8) C(13) 1.493(8) yes . . C(9) C(10) 1.428(9) yes . . C(9) C(14) 1.485(11) yes . . C(10) C(11) 1.415(10) yes . . C(10) C(15) 1.491(10) yes . . C(11) C(16) 1.496(9) yes . . C(4) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(12) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(12) H(9) 0.950 no . . C(13) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(13) H(12) 0.950 no . . C(14) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(14) H(15) 0.950 no . . C(15) H(16) 0.950 no . . C(15) H(17) 0.950 no . . C(15) H(18) 0.950 no . . C(16) H(19) 0.950 no . . C(16) H(20) 0.950 no . . C(16) H(21) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Co(1) S(2) 92.04(7) yes . . . S(1) Co(1) C(7) 120.8(2) yes . . . S(1) Co(1) C(8) 97.43(18) yes . . . S(1) Co(1) C(9) 108.84(18) yes . . . S(1) Co(1) C(10) 146.6(2) yes . . . S(1) Co(1) C(11) 161.78(19) yes . . . S(2) Co(1) C(7) 128.9(2) yes . . . S(2) Co(1) C(8) 169.40(19) yes . . . S(2) Co(1) C(9) 139.29(19) yes . . . S(2) Co(1) C(10) 105.7(2) yes . . . S(2) Co(1) C(11) 100.86(18) yes . . . C(7) Co(1) C(8) 41.3(2) yes . . . C(7) Co(1) C(9) 69.5(2) yes . . . C(7) Co(1) C(10) 68.9(2) yes . . . C(7) Co(1) C(11) 41.1(2) yes . . . C(8) Co(1) C(9) 40.8(2) yes . . . C(8) Co(1) C(10) 68.5(2) yes . . . C(8) Co(1) C(11) 68.9(2) yes . . . C(9) Co(1) C(10) 41.0(2) yes . . . C(9) Co(1) C(11) 69.1(2) yes . . . C(10) Co(1) C(11) 40.7(2) yes . . . Co(1) S(1) C(1) 104.8(2) yes . . . Co(1) S(2) C(2) 104.7(2) yes . . . C(3) O(2) C(4) 117.0(6) yes . . . C(5) O(4) C(6) 116.7(5) yes . . . S(1) C(1) C(2) 119.9(4) yes . . . S(1) C(1) C(3) 115.3(4) yes . . . C(2) C(1) C(3) 124.6(5) yes . . . S(2) C(2) C(1) 118.4(4) yes . . . S(2) C(2) C(5) 116.4(4) yes . . . C(1) C(2) C(5) 125.2(5) yes . . . O(1) C(3) O(2) 125.0(7) yes . . . O(1) C(3) C(1) 123.8(7) yes . . . O(2) C(3) C(1) 111.1(5) yes . . . O(3) C(5) O(4) 122.3(6) yes . . . O(3) C(5) C(2) 124.8(6) yes . . . O(4) C(5) C(2) 112.9(5) yes . . . Co(1) C(7) C(8) 69.9(3) yes . . . Co(1) C(7) C(11) 69.7(3) yes . . . Co(1) C(7) C(12) 126.4(5) yes . . . C(8) C(7) C(11) 107.4(5) yes . . . C(8) C(7) C(12) 125.7(6) yes . . . C(11) C(7) C(12) 127.0(6) yes . . . Co(1) C(8) C(7) 68.8(3) yes . . . Co(1) C(8) C(9) 69.3(3) yes . . . Co(1) C(8) C(13) 127.1(4) yes . . . C(7) C(8) C(9) 108.3(5) yes . . . C(7) C(8) C(13) 125.4(6) yes . . . C(9) C(8) C(13) 126.3(6) yes . . . Co(1) C(9) C(8) 69.9(3) yes . . . Co(1) C(9) C(10) 69.0(3) yes . . . Co(1) C(9) C(14) 128.1(5) yes . . . C(8) C(9) C(10) 107.2(5) yes . . . C(8) C(9) C(14) 127.2(5) yes . . . C(10) C(9) C(14) 125.5(6) yes . . . Co(1) C(10) C(9) 70.0(3) yes . . . Co(1) C(10) C(11) 70.1(3) yes . . . Co(1) C(10) C(15) 127.5(4) yes . . . C(9) C(10) C(11) 109.1(5) yes . . . C(9) C(10) C(15) 125.6(6) yes . . . C(11) C(10) C(15) 125.3(6) yes . . . Co(1) C(11) C(7) 69.3(3) yes . . . Co(1) C(11) C(10) 69.3(3) yes . . . Co(1) C(11) C(16) 127.0(5) yes . . . C(7) C(11) C(10) 108.0(5) yes . . . C(7) C(11) C(16) 125.2(6) yes . . . C(10) C(11) C(16) 126.8(6) yes . . . O(2) C(4) H(1) 110.4 no . . . O(2) C(4) H(2) 110.3 no . . . O(2) C(4) H(3) 107.8 no . . . H(1) C(4) H(2) 109.5 no . . . H(1) C(4) H(3) 109.5 no . . . H(2) C(4) H(3) 109.5 no . . . O(4) C(6) H(4) 109.7 no . . . O(4) C(6) H(5) 109.4 no . . . O(4) C(6) H(6) 109.3 no . . . H(4) C(6) H(5) 109.5 no . . . H(4) C(6) H(6) 109.5 no . . . H(5) C(6) H(6) 109.5 no . . . C(7) C(12) H(7) 110.0 no . . . C(7) C(12) H(8) 109.5 no . . . C(7) C(12) H(9) 109.0 no . . . H(7) C(12) H(8) 109.5 no . . . H(7) C(12) H(9) 109.5 no . . . H(8) C(12) H(9) 109.5 no . . . C(8) C(13) H(10) 109.0 no . . . C(8) C(13) H(11) 109.9 no . . . C(8) C(13) H(12) 109.5 no . . . H(10) C(13) H(11) 109.5 no . . . H(10) C(13) H(12) 109.5 no . . . H(11) C(13) H(12) 109.5 no . . . C(9) C(14) H(13) 109.2 no . . . C(9) C(14) H(14) 109.7 no . . . C(9) C(14) H(15) 109.6 no . . . H(13) C(14) H(14) 109.5 no . . . H(13) C(14) H(15) 109.5 no . . . H(14) C(14) H(15) 109.5 no . . . C(10) C(15) H(16) 110.4 no . . . C(10) C(15) H(17) 109.0 no . . . C(10) C(15) H(18) 109.0 no . . . H(16) C(15) H(17) 109.5 no . . . H(16) C(15) H(18) 109.5 no . . . H(17) C(15) H(18) 109.5 no . . . C(11) C(16) H(19) 108.4 no . . . C(11) C(16) H(20) 109.7 no . . . C(11) C(16) H(21) 110.3 no . . . H(19) C(16) H(20) 109.5 no . . . H(19) C(16) H(21) 109.5 no . . . H(20) C(16) H(21) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Co(1) S(2) C(2) 3.0(2) ? . . . . S(2) Co(1) S(1) C(1) -3.2(2) ? . . . . S(1) Co(1) C(7) C(8) -63.3(4) ? . . . . S(1) Co(1) C(7) C(11) 178.4(3) ? . . . . S(1) Co(1) C(7) C(12) 56.8(6) ? . . . . C(7) Co(1) S(1) C(1) -141.9(3) ? . . . . S(1) Co(1) C(8) C(7) 129.3(3) ? . . . . S(1) Co(1) C(8) C(9) -110.3(3) ? . . . . S(1) Co(1) C(8) C(13) 10.2(6) ? . . . . C(8) Co(1) S(1) C(1) -178.4(3) ? . . . . S(1) Co(1) C(9) C(8) 79.3(3) ? . . . . S(1) Co(1) C(9) C(10) -162.2(3) ? . . . . S(1) Co(1) C(9) C(14) -42.8(6) ? . . . . C(9) Co(1) S(1) C(1) 141.3(3) ? . . . . S(1) Co(1) C(10) C(9) 31.8(6) ? . . . . S(1) Co(1) C(10) C(11) 152.0(3) ? . . . . S(1) Co(1) C(10) C(15) -88.3(7) ? . . . . C(10) Co(1) S(1) C(1) 119.8(4) ? . . . . S(1) Co(1) C(11) C(7) -4.5(8) ? . . . . S(1) Co(1) C(11) C(10) -124.3(6) ? . . . . S(1) Co(1) C(11) C(16) 114.6(6) ? . . . . C(11) Co(1) S(1) C(1) -138.5(6) ? . . . . S(2) Co(1) C(7) C(8) 174.5(2) ? . . . . S(2) Co(1) C(7) C(11) 56.2(4) ? . . . . S(2) Co(1) C(7) C(12) -65.4(6) ? . . . . C(7) Co(1) S(2) C(2) 136.3(3) ? . . . . S(2) Co(1) C(8) C(7) -23.9(12) ? . . . . S(2) Co(1) C(8) C(9) 96.5(11) ? . . . . S(2) Co(1) C(8) C(13) -143.0(8) ? . . . . C(8) Co(1) S(2) C(2) 156.4(10) ? . . . . S(2) Co(1) C(9) C(8) -163.7(3) ? . . . . S(2) Co(1) C(9) C(10) -45.2(5) ? . . . . S(2) Co(1) C(9) C(14) 74.2(6) ? . . . . C(9) Co(1) S(2) C(2) -119.5(3) ? . . . . S(2) Co(1) C(10) C(9) 151.3(3) ? . . . . S(2) Co(1) C(10) C(11) -88.5(3) ? . . . . S(2) Co(1) C(10) C(15) 31.2(7) ? . . . . C(10) Co(1) S(2) C(2) -148.4(2) ? . . . . S(2) Co(1) C(11) C(7) -138.8(3) ? . . . . S(2) Co(1) C(11) C(10) 101.4(3) ? . . . . S(2) Co(1) C(11) C(16) -19.7(6) ? . . . . C(11) Co(1) S(2) C(2) 170.0(2) ? . . . . C(7) Co(1) C(8) C(9) 120.4(5) ? . . . . C(7) Co(1) C(8) C(13) -119.1(8) ? . . . . C(8) Co(1) C(7) C(11) -118.3(5) ? . . . . C(8) Co(1) C(7) C(12) 120.1(7) ? . . . . C(7) Co(1) C(9) C(8) -37.4(3) ? . . . . C(7) Co(1) C(9) C(10) 81.1(4) ? . . . . C(7) Co(1) C(9) C(14) -159.5(6) ? . . . . C(9) Co(1) C(7) C(8) 37.0(3) ? . . . . C(9) Co(1) C(7) C(11) -81.4(4) ? . . . . C(9) Co(1) C(7) C(12) 157.1(6) ? . . . . C(7) Co(1) C(10) C(9) -82.5(4) ? . . . . C(7) Co(1) C(10) C(11) 37.7(3) ? . . . . C(7) Co(1) C(10) C(15) 157.4(7) ? . . . . C(10) Co(1) C(7) C(8) 81.0(4) ? . . . . C(10) Co(1) C(7) C(11) -37.3(4) ? . . . . C(10) Co(1) C(7) C(12) -158.9(7) ? . . . . C(7) Co(1) C(11) C(10) -119.8(5) ? . . . . C(7) Co(1) C(11) C(16) 119.1(7) ? . . . . C(11) Co(1) C(7) C(8) 118.3(5) ? . . . . C(11) Co(1) C(7) C(12) -121.6(7) ? . . . . C(8) Co(1) C(9) C(10) 118.6(5) ? . . . . C(8) Co(1) C(9) C(14) -122.1(7) ? . . . . C(9) Co(1) C(8) C(7) -120.4(5) ? . . . . C(9) Co(1) C(8) C(13) 120.5(8) ? . . . . C(8) Co(1) C(10) C(9) -38.0(4) ? . . . . C(8) Co(1) C(10) C(11) 82.1(4) ? . . . . C(8) Co(1) C(10) C(15) -158.2(7) ? . . . . C(10) Co(1) C(8) C(7) -82.1(4) ? . . . . C(10) Co(1) C(8) C(9) 38.3(3) ? . . . . C(10) Co(1) C(8) C(13) 158.8(7) ? . . . . C(8) Co(1) C(11) C(7) 38.5(4) ? . . . . C(8) Co(1) C(11) C(10) -81.2(4) ? . . . . C(8) Co(1) C(11) C(16) 157.7(7) ? . . . . C(11) Co(1) C(8) C(7) -38.3(3) ? . . . . C(11) Co(1) C(8) C(9) 82.1(4) ? . . . . C(11) Co(1) C(8) C(13) -157.4(7) ? . . . . C(9) Co(1) C(10) C(11) 120.2(5) ? . . . . C(9) Co(1) C(10) C(15) -120.1(8) ? . . . . C(10) Co(1) C(9) C(8) -118.6(5) ? . . . . C(10) Co(1) C(9) C(14) 119.3(7) ? . . . . C(9) Co(1) C(11) C(7) 82.4(4) ? . . . . C(9) Co(1) C(11) C(10) -37.4(3) ? . . . . C(9) Co(1) C(11) C(16) -158.5(6) ? . . . . C(11) Co(1) C(9) C(8) -81.5(4) ? . . . . C(11) Co(1) C(9) C(10) 37.1(4) ? . . . . C(11) Co(1) C(9) C(14) 156.4(6) ? . . . . C(10) Co(1) C(11) C(7) 119.8(5) ? . . . . C(10) Co(1) C(11) C(16) -121.1(7) ? . . . . C(11) Co(1) C(10) C(9) -120.2(5) ? . . . . C(11) Co(1) C(10) C(15) 119.7(8) ? . . . . Co(1) S(1) C(1) C(2) 2.8(5) ? . . . . Co(1) S(1) C(1) C(3) -172.5(4) ? . . . . Co(1) S(2) C(2) C(1) -2.1(5) ? . . . . Co(1) S(2) C(2) C(5) 178.1(4) ? . . . . C(4) O(2) C(3) O(1) -3.3(10) ? . . . . C(4) O(2) C(3) C(1) -179.8(4) ? . . . . C(6) O(4) C(5) O(3) -5.4(10) ? . . . . C(6) O(4) C(5) C(2) 176.2(5) ? . . . . S(1) C(1) C(2) S(2) -0.5(7) ? . . . . S(1) C(1) C(2) C(5) 179.4(5) ? . . . . S(1) C(1) C(3) O(1) -65.8(8) ? . . . . S(1) C(1) C(3) O(2) 110.8(5) ? . . . . C(2) C(1) C(3) O(1) 119.1(8) ? . . . . C(2) C(1) C(3) O(2) -64.2(8) ? . . . . C(3) C(1) C(2) S(2) 174.3(5) ? . . . . C(3) C(1) C(2) C(5) -5.8(10) ? . . . . S(2) C(2) C(5) O(3) -23.0(9) ? . . . . S(2) C(2) C(5) O(4) 155.3(4) ? . . . . C(1) C(2) C(5) O(3) 157.1(7) ? . . . . C(1) C(2) C(5) O(4) -24.5(9) ? . . . . Co(1) C(7) C(8) C(9) -58.2(4) ? . . . . Co(1) C(7) C(8) C(13) 121.1(6) ? . . . . Co(1) C(7) C(11) C(10) 58.6(4) ? . . . . Co(1) C(7) C(11) C(16) -121.4(6) ? . . . . C(8) C(7) C(11) Co(1) -60.0(4) ? . . . . C(8) C(7) C(11) C(10) -1.4(7) ? . . . . C(8) C(7) C(11) C(16) 178.6(6) ? . . . . C(11) C(7) C(8) Co(1) 59.9(4) ? . . . . C(11) C(7) C(8) C(9) 1.7(7) ? . . . . C(11) C(7) C(8) C(13) -179.0(6) ? . . . . C(12) C(7) C(8) Co(1) -121.0(7) ? . . . . C(12) C(7) C(8) C(9) -179.2(6) ? . . . . C(12) C(7) C(8) C(13) 0.2(8) ? . . . . C(12) C(7) C(11) Co(1) 120.8(7) ? . . . . C(12) C(7) C(11) C(10) 179.4(6) ? . . . . C(12) C(7) C(11) C(16) -0.6(11) ? . . . . Co(1) C(8) C(9) C(10) -59.1(4) ? . . . . Co(1) C(8) C(9) C(14) 123.1(7) ? . . . . C(7) C(8) C(9) Co(1) 57.9(4) ? . . . . C(7) C(8) C(9) C(10) -1.3(7) ? . . . . C(7) C(8) C(9) C(14) -179.0(6) ? . . . . C(13) C(8) C(9) Co(1) -121.5(7) ? . . . . C(13) C(8) C(9) C(10) 179.4(6) ? . . . . C(13) C(8) C(9) C(14) 1.6(11) ? . . . . Co(1) C(9) C(10) C(11) -59.3(4) ? . . . . Co(1) C(9) C(10) C(15) 122.4(6) ? . . . . C(8) C(9) C(10) Co(1) 59.7(4) ? . . . . C(8) C(9) C(10) C(11) 0.4(7) ? . . . . C(8) C(9) C(10) C(15) -177.9(6) ? . . . . C(14) C(9) C(10) Co(1) -122.5(6) ? . . . . C(14) C(9) C(10) C(11) 178.2(6) ? . . . . C(14) C(9) C(10) C(15) -0.1(8) ? . . . . Co(1) C(10) C(11) C(7) -58.6(4) ? . . . . Co(1) C(10) C(11) C(16) 121.4(7) ? . . . . C(9) C(10) C(11) Co(1) 59.3(4) ? . . . . C(9) C(10) C(11) C(7) 0.6(7) ? . . . . C(9) C(10) C(11) C(16) -179.3(6) ? . . . . C(15) C(10) C(11) Co(1) -122.4(6) ? . . . . C(15) C(10) C(11) C(7) 179.0(6) ? . . . . C(15) C(10) C(11) C(16) -1.0(11) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) C(12) 3.436(10) ? . 3_555 O(1) C(14) 3.573(9) ? . 1_545 O(3) C(4) 3.357(10) ? . 2_655 O(3) C(14) 3.367(10) ? . 4_555 O(4) C(15) 3.529(9) ? . 1_545 C(4) O(3) 3.357(10) ? . 2_645 C(12) O(1) 3.436(10) ? . 3_555 C(13) C(16) 3.564(9) ? . 4_554 C(14) O(1) 3.573(9) ? . 1_565 C(14) O(3) 3.367(10) ? . 4_554 C(15) O(4) 3.529(9) ? . 1_565 C(16) C(13) 3.564(9) ? . 4_555 Co(1) H(4) 3.468 ? . 2_655 Co(1) H(20) 3.486 ? . 2_545 S(1) H(2) 3.077 ? . 3_655 S(2) H(1) 3.035 ? . 2_655 S(2) H(4) 2.953 ? . 2_655 S(2) H(10) 3.423 ? . 4_555 S(2) H(20) 3.290 ? . 2_545 O(1) H(6) 3.587 ? . 4_544 O(1) H(7) 2.589 ? . 3_555 O(1) H(8) 3.509 ? . 3_555 O(1) H(11) 3.009 ? . 3_555 O(1) H(12) 3.527 ? . 3_555 O(1) H(13) 2.967 ? . 1_545 O(1) H(14) 3.379 ? . 1_545 O(1) H(17) 2.796 ? . 1_545 O(2) H(5) 3.091 ? . 2_655 O(3) H(1) 2.518 ? . 2_655 O(3) H(3) 3.441 ? . 2_655 O(3) H(8) 3.134 ? . 2_545 O(3) H(13) 3.253 ? . 2_645 O(3) H(13) 3.464 ? . 4_555 O(3) H(14) 2.986 ? . 4_555 O(3) H(15) 3.117 ? . 4_555 O(3) H(18) 3.119 ? . 2_645 O(4) H(8) 2.826 ? . 2_545 O(4) H(9) 3.570 ? . 2_545 O(4) H(16) 3.482 ? . 1_545 O(4) H(17) 2.889 ? . 1_545 O(4) H(18) 3.572 ? . 2_645 C(1) H(4) 3.284 ? . 2_655 C(1) H(19) 3.357 ? . 2_545 C(2) H(4) 2.961 ? . 2_655 C(2) H(5) 3.465 ? . 2_655 C(2) H(8) 3.528 ? . 2_545 C(2) H(19) 3.220 ? . 2_545 C(2) H(20) 3.509 ? . 2_545 C(3) H(7) 3.479 ? . 3_555 C(3) H(17) 3.361 ? . 1_545 C(4) H(6) 3.263 ? . 4_544 C(4) H(15) 2.789 ? . 3_655 C(5) H(1) 3.350 ? . 2_655 C(5) H(8) 2.885 ? . 2_545 C(5) H(14) 3.592 ? . 4_555 C(5) H(18) 3.331 ? . 2_645 C(6) H(3) 3.249 ? . 4_545 C(6) H(8) 3.194 ? . 2_545 C(6) H(16) 3.404 ? . 1_545 C(6) H(17) 3.306 ? . 1_545 C(6) H(18) 3.536 ? . 1_545 C(6) H(18) 3.489 ? . 2_645 C(7) H(14) 3.250 ? . 3_565 C(8) H(11) 3.455 ? . 3_565 C(8) H(14) 3.556 ? . 3_565 C(9) H(11) 2.990 ? . 3_565 C(10) H(11) 3.066 ? . 3_565 C(11) H(11) 3.571 ? . 3_565 C(12) H(14) 3.072 ? . 3_565 C(12) H(16) 3.324 ? . 2_545 C(12) H(20) 3.366 ? . 2_545 C(13) H(19) 3.406 ? . 4_554 C(13) H(21) 2.909 ? . 4_554 C(14) H(1) 3.540 ? . 3_655 C(14) H(2) 3.425 ? . 3_655 C(14) H(3) 3.558 ? . 3_655 C(14) H(8) 3.494 ? . 3_565 C(14) H(11) 3.375 ? . 3_565 C(15) H(5) 2.883 ? . 1_565 C(15) H(9) 3.250 ? . 2_555 C(15) H(11) 3.528 ? . 3_565 C(16) H(9) 3.338 ? . 2_555 C(16) H(10) 3.279 ? . 4_555 C(16) H(12) 3.197 ? . 4_555 H(1) S(2) 3.035 ? . 2_645 H(1) O(3) 2.518 ? . 2_645 H(1) C(5) 3.350 ? . 2_645 H(1) C(14) 3.540 ? . 3_655 H(1) H(15) 2.701 ? . 3_655 H(2) S(1) 3.077 ? . 3_655 H(2) C(14) 3.425 ? . 3_655 H(2) H(6) 3.385 ? . 4_544 H(2) H(15) 2.475 ? . 3_655 H(3) O(3) 3.441 ? . 2_645 H(3) C(6) 3.249 ? . 4_544 H(3) C(14) 3.558 ? . 3_655 H(3) H(4) 3.532 ? . 4_544 H(3) H(5) 3.464 ? . 4_544 H(3) H(6) 2.402 ? . 4_544 H(3) H(13) 3.300 ? . 1_545 H(3) H(15) 2.717 ? . 3_655 H(4) Co(1) 3.468 ? . 2_645 H(4) S(2) 2.953 ? . 2_645 H(4) C(1) 3.284 ? . 2_645 H(4) C(2) 2.961 ? . 2_645 H(4) H(3) 3.532 ? . 4_545 H(4) H(18) 2.873 ? . 2_645 H(5) O(2) 3.091 ? . 2_645 H(5) C(2) 3.465 ? . 2_645 H(5) C(15) 2.883 ? . 1_545 H(5) H(3) 3.464 ? . 4_545 H(5) H(8) 3.232 ? . 2_545 H(5) H(9) 3.458 ? . 2_545 H(5) H(16) 2.616 ? . 1_545 H(5) H(17) 2.790 ? . 1_545 H(5) H(18) 2.752 ? . 1_545 H(6) O(1) 3.587 ? . 4_545 H(6) C(4) 3.263 ? . 4_545 H(6) H(2) 3.385 ? . 4_545 H(6) H(3) 2.402 ? . 4_545 H(6) H(7) 3.573 ? . 2_545 H(6) H(8) 2.944 ? . 2_545 H(6) H(13) 3.586 ? . 2_645 H(6) H(15) 3.463 ? . 2_645 H(7) O(1) 2.589 ? . 3_555 H(7) C(3) 3.479 ? . 3_555 H(7) H(6) 3.573 ? . 2_555 H(7) H(14) 3.046 ? . 3_565 H(8) O(1) 3.509 ? . 3_555 H(8) O(3) 3.134 ? . 2_555 H(8) O(4) 2.826 ? . 2_555 H(8) C(2) 3.528 ? . 2_555 H(8) C(5) 2.885 ? . 2_555 H(8) C(6) 3.194 ? . 2_555 H(8) C(14) 3.494 ? . 3_565 H(8) H(5) 3.232 ? . 2_555 H(8) H(6) 2.944 ? . 2_555 H(8) H(14) 2.577 ? . 3_565 H(8) H(16) 3.470 ? . 2_545 H(9) O(4) 3.570 ? . 2_555 H(9) C(15) 3.250 ? . 2_545 H(9) C(16) 3.338 ? . 2_545 H(9) H(5) 3.458 ? . 2_555 H(9) H(16) 2.512 ? . 2_545 H(9) H(17) 3.216 ? . 2_545 H(9) H(20) 2.509 ? . 2_545 H(9) H(21) 3.460 ? . 2_545 H(10) S(2) 3.423 ? . 4_554 H(10) C(16) 3.279 ? . 4_554 H(10) H(19) 3.269 ? . 4_554 H(10) H(21) 2.489 ? . 4_554 H(11) O(1) 3.009 ? . 3_555 H(11) C(8) 3.455 ? . 3_565 H(11) C(9) 2.990 ? . 3_565 H(11) C(10) 3.066 ? . 3_565 H(11) C(11) 3.571 ? . 3_565 H(11) C(14) 3.375 ? . 3_565 H(11) C(15) 3.528 ? . 3_565 H(11) H(13) 3.476 ? . 3_565 H(11) H(14) 3.061 ? . 3_565 H(11) H(17) 3.018 ? . 3_565 H(11) H(19) 3.258 ? . 4_554 H(11) H(21) 3.189 ? . 4_554 H(12) O(1) 3.527 ? . 3_555 H(12) C(16) 3.197 ? . 4_554 H(12) H(19) 3.126 ? . 4_554 H(12) H(20) 3.366 ? . 4_554 H(12) H(21) 2.619 ? . 4_554 H(13) O(1) 2.967 ? . 1_565 H(13) O(3) 3.253 ? . 2_655 H(13) O(3) 3.464 ? . 4_554 H(13) H(3) 3.300 ? . 1_565 H(13) H(6) 3.586 ? . 2_655 H(13) H(11) 3.476 ? . 3_565 H(14) O(1) 3.379 ? . 1_565 H(14) O(3) 2.986 ? . 4_554 H(14) C(5) 3.592 ? . 4_554 H(14) C(7) 3.250 ? . 3_565 H(14) C(8) 3.556 ? . 3_565 H(14) C(12) 3.072 ? . 3_565 H(14) H(7) 3.046 ? . 3_565 H(14) H(8) 2.577 ? . 3_565 H(14) H(11) 3.061 ? . 3_565 H(15) O(3) 3.117 ? . 4_554 H(15) C(4) 2.789 ? . 3_655 H(15) H(1) 2.701 ? . 3_655 H(15) H(2) 2.475 ? . 3_655 H(15) H(3) 2.717 ? . 3_655 H(15) H(6) 3.463 ? . 2_655 H(16) O(4) 3.482 ? . 1_565 H(16) C(6) 3.404 ? . 1_565 H(16) C(12) 3.324 ? . 2_555 H(16) H(5) 2.616 ? . 1_565 H(16) H(8) 3.470 ? . 2_555 H(16) H(9) 2.512 ? . 2_555 H(17) O(1) 2.796 ? . 1_565 H(17) O(4) 2.889 ? . 1_565 H(17) C(3) 3.361 ? . 1_565 H(17) C(6) 3.306 ? . 1_565 H(17) H(5) 2.790 ? . 1_565 H(17) H(9) 3.216 ? . 2_555 H(17) H(11) 3.018 ? . 3_565 H(17) H(19) 3.538 ? . 2_555 H(18) O(3) 3.119 ? . 2_655 H(18) O(4) 3.572 ? . 2_655 H(18) C(5) 3.331 ? . 2_655 H(18) C(6) 3.536 ? . 1_565 H(18) C(6) 3.489 ? . 2_655 H(18) H(4) 2.873 ? . 2_655 H(18) H(5) 2.752 ? . 1_565 H(19) C(1) 3.357 ? . 2_555 H(19) C(2) 3.220 ? . 2_555 H(19) C(13) 3.406 ? . 4_555 H(19) H(10) 3.269 ? . 4_555 H(19) H(11) 3.258 ? . 4_555 H(19) H(12) 3.126 ? . 4_555 H(19) H(17) 3.538 ? . 2_545 H(20) Co(1) 3.486 ? . 2_555 H(20) S(2) 3.290 ? . 2_555 H(20) C(2) 3.509 ? . 2_555 H(20) C(12) 3.366 ? . 2_555 H(20) H(9) 2.509 ? . 2_555 H(20) H(12) 3.366 ? . 4_555 H(21) C(13) 2.909 ? . 4_555 H(21) H(9) 3.460 ? . 2_555 H(21) H(10) 2.489 ? . 4_555 H(21) H(11) 3.189 ? . 4_555 H(21) H(12) 2.619 ? . 4_555 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_(C5Me5)Rh(CH2)(dcmedt).cif' #============================================================================== data___(C5Me5)Rh(CH2)(dcmedt) _database_code_depnum_ccdc_archive 'CCDC 788004' #TrackingRef 'CIF_(C5Me5)Rh(CH2)(dcmedt).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C17 H23 O4 Rh S2 ' _chemical_formula_moiety 'C17 H23 O4 Rh S2 ' _chemical_formula_weight 458.39 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,+Y,1/2+Z 3 1/2+X,-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.3264(5) _cell_length_b 8.5340(2) _cell_length_c 12.7851(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 1890.45(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5016 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour reddishbrown _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.610 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936.00 _exptl_absorpt_coefficient_mu 1.139 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.895 _exptl_absorpt_correction_T_max 0.955 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 13983 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 14 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3953 _reflns_number_gt 3527 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0847 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3538 _refine_ls_number_parameters 240 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.4000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0041 _refine_diff_density_max 2.00 _refine_diff_density_min -0.50 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.650050(10) 0.17349(3) 0.17759(7) 0.02931(6) Uani 1.00 1 d . . . S(1) S 0.74065(6) 0.35445(13) 0.11870(11) 0.0409(2) Uani 1.00 1 d . . . S(2) S 0.57087(6) 0.25992(13) 0.04275(10) 0.0412(2) Uani 1.00 1 d . . . O(1) O 0.7169(2) 0.6429(4) -0.1169(2) 0.0512(9) Uani 1.00 1 d . . . O(2) O 0.81693(17) 0.5565(3) -0.0222(2) 0.0458(8) Uani 1.00 1 d . . . O(3) O 0.5368(2) 0.5812(4) -0.0946(2) 0.0579(10) Uani 1.00 1 d . . . O(4) O 0.60128(19) 0.4172(3) -0.1997(2) 0.0482(9) Uani 1.00 1 d . . . C(1) C 0.6976(2) 0.4386(4) 0.0063(3) 0.0345(9) Uani 1.00 1 d . . . C(2) C 0.6244(2) 0.3988(4) -0.0203(3) 0.0342(9) Uani 1.00 1 d . . . C(3) C 0.7427(2) 0.5561(4) -0.0512(3) 0.0373(11) Uani 1.00 1 d . . . C(4) C 0.8666(3) 0.6693(5) -0.0721(4) 0.0517(14) Uani 1.00 1 d . . . C(5) C 0.5827(2) 0.4795(5) -0.1069(3) 0.0418(11) Uani 1.00 1 d . . . C(6) C 0.5665(3) 0.4940(8) -0.2890(4) 0.0695(18) Uani 1.00 1 d . . . C(7) C 0.6725(3) 0.4018(5) 0.2166(3) 0.0529(13) Uani 1.00 1 d . . . C(8) C 0.6309(2) 0.0650(4) 0.3311(3) 0.0378(10) Uani 1.00 1 d . . . C(9) C 0.7055(2) 0.0259(4) 0.2940(3) 0.0335(9) Uani 1.00 1 d . . . C(10) C 0.6975(2) -0.0688(4) 0.2002(3) 0.0377(11) Uani 1.00 1 d . . . C(11) C 0.6188(2) -0.0790(3) 0.1760(4) 0.0396(9) Uani 1.00 1 d . . . C(12) C 0.5763(2) 0.0080(5) 0.2554(3) 0.0425(11) Uani 1.00 1 d . . . C(13) C 0.6122(3) 0.1513(6) 0.4293(4) 0.0571(15) Uani 1.00 1 d . . . C(14) C 0.7802(2) 0.0566(6) 0.3497(4) 0.0512(13) Uani 1.00 1 d . . . C(15) C 0.7631(3) -0.1428(6) 0.1435(4) 0.0581(15) Uani 1.00 1 d . . . C(16) C 0.5847(3) -0.1696(5) 0.0871(4) 0.0621(17) Uani 1.00 1 d . . . C(17) C 0.4899(2) 0.0125(7) 0.2650(5) 0.0670(18) Uani 1.00 1 d . . . H(1) H 0.8889 0.6246 -0.1331 0.062 Uiso 1.00 1 c R . . H(2) H 0.9064 0.6986 -0.0249 0.062 Uiso 1.00 1 c R . . H(3) H 0.8374 0.7592 -0.0909 0.062 Uiso 1.00 1 c R . . H(4) H 0.5184 0.4456 -0.3043 0.083 Uiso 1.00 1 c R . . H(5) H 0.5998 0.4852 -0.3477 0.084 Uiso 1.00 1 c R . . H(6) H 0.5583 0.6016 -0.2734 0.084 Uiso 1.00 1 c R . . H(7) H 0.6343 0.4772 0.1992 0.063 Uiso 1.00 1 c R . . H(8) H 0.6914 0.4221 0.2851 0.063 Uiso 1.00 1 c R . . H(9) H 0.6585 0.1778 0.4649 0.069 Uiso 1.00 1 c R . . H(10) H 0.5813 0.0867 0.4728 0.069 Uiso 1.00 1 c R . . H(11) H 0.5847 0.2443 0.4125 0.069 Uiso 1.00 1 c R . . H(12) H 0.8213 0.0125 0.3103 0.062 Uiso 1.00 1 c R . . H(13) H 0.7788 0.0097 0.4171 0.062 Uiso 1.00 1 c R . . H(14) H 0.7880 0.1663 0.3567 0.062 Uiso 1.00 1 c R . . H(15) H 0.7449 -0.1938 0.0822 0.070 Uiso 1.00 1 c R . . H(16) H 0.7872 -0.2173 0.1880 0.070 Uiso 1.00 1 c R . . H(17) H 0.7994 -0.0643 0.1246 0.070 Uiso 1.00 1 c R . . H(18) H 0.5300 -0.1672 0.0925 0.075 Uiso 1.00 1 c R . . H(19) H 0.6020 -0.2751 0.0901 0.075 Uiso 1.00 1 c R . . H(20) H 0.6001 -0.1242 0.0225 0.075 Uiso 1.00 1 c R . . H(21) H 0.4765 0.0703 0.3258 0.081 Uiso 1.00 1 c R . . H(22) H 0.4702 -0.0911 0.2706 0.081 Uiso 1.00 1 c R . . H(23) H 0.4683 0.0619 0.2051 0.081 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.02981(13) 0.02937(14) 0.02874(15) 0.00028(9) -0.00017(14) 0.00062(16) S(1) 0.0371(5) 0.0445(5) 0.0410(6) -0.0087(4) -0.0099(4) 0.0089(4) S(2) 0.0318(4) 0.0463(5) 0.0455(5) -0.0028(4) -0.0048(4) 0.0091(4) O(1) 0.0522(18) 0.0492(17) 0.052(2) -0.0017(14) -0.0054(15) 0.0227(15) O(2) 0.0344(15) 0.0484(16) 0.055(2) -0.0037(12) -0.0004(13) 0.0107(14) O(3) 0.060(2) 0.056(2) 0.058(2) 0.0256(16) -0.0107(16) 0.0013(16) O(4) 0.0563(18) 0.0541(19) 0.0343(17) 0.0110(15) -0.0083(13) 0.0001(14) C(1) 0.0336(18) 0.0357(18) 0.034(2) 0.0014(14) -0.0043(14) 0.0034(15) C(2) 0.0368(19) 0.0334(19) 0.033(2) 0.0006(16) -0.0016(15) -0.0004(17) C(3) 0.042(2) 0.0297(17) 0.040(2) 0.0036(17) -0.0021(18) -0.0019(15) C(4) 0.043(2) 0.048(2) 0.064(3) -0.0107(18) 0.005(2) 0.011(2) C(5) 0.041(2) 0.039(2) 0.046(2) -0.0012(17) -0.0098(17) 0.0020(18) C(6) 0.067(3) 0.097(4) 0.044(3) 0.006(3) -0.015(2) 0.019(2) C(7) 0.080(3) 0.041(2) 0.037(2) -0.002(2) -0.002(2) -0.0054(18) C(8) 0.044(2) 0.037(2) 0.033(2) 0.0019(16) 0.0021(17) 0.0057(16) C(9) 0.0328(19) 0.0296(18) 0.038(2) 0.0023(14) -0.0027(15) 0.0064(15) C(10) 0.044(2) 0.0278(16) 0.041(2) 0.0018(14) 0.0004(15) 0.0056(15) C(11) 0.0437(18) 0.0299(15) 0.045(2) -0.0023(13) -0.005(2) 0.004(2) C(12) 0.0340(19) 0.041(2) 0.053(2) -0.0066(16) -0.0016(17) 0.0133(19) C(13) 0.061(3) 0.065(3) 0.045(2) 0.016(2) 0.017(2) 0.005(2) C(14) 0.045(2) 0.055(2) 0.054(2) -0.005(2) -0.011(2) 0.004(2) C(15) 0.069(3) 0.048(2) 0.057(3) 0.012(2) 0.020(2) 0.004(2) C(16) 0.068(3) 0.045(2) 0.074(4) -0.011(2) -0.027(3) -0.008(2) C(17) 0.040(2) 0.070(3) 0.091(4) -0.005(2) 0.003(2) 0.014(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh(1) S(1) 2.3272(11) yes . . Rh(1) S(2) 2.3234(13) yes . . Rh(1) C(7) 2.048(5) yes . . Rh(1) C(8) 2.195(4) yes . . Rh(1) C(9) 2.173(4) yes . . Rh(1) C(10) 2.244(3) yes . . Rh(1) C(11) 2.222(3) yes . . Rh(1) C(12) 2.149(4) yes . . S(1) C(1) 1.771(4) yes . . S(1) C(7) 1.768(5) yes . . S(2) C(2) 1.708(4) yes . . O(1) C(3) 1.206(5) yes . . O(2) C(3) 1.338(5) yes . . O(2) C(4) 1.440(6) yes . . O(3) C(5) 1.188(5) yes . . O(4) C(5) 1.340(5) yes . . O(4) C(6) 1.448(6) yes . . C(1) C(2) 1.355(5) yes . . C(1) C(3) 1.469(5) yes . . C(2) C(5) 1.490(6) yes . . C(8) C(9) 1.415(5) yes . . C(8) C(12) 1.439(6) yes . . C(8) C(13) 1.491(6) yes . . C(9) C(10) 1.451(5) yes . . C(9) C(14) 1.501(6) yes . . C(10) C(11) 1.403(5) yes . . C(10) C(15) 1.489(7) yes . . C(11) C(12) 1.456(6) yes . . C(11) C(16) 1.496(7) yes . . C(12) C(17) 1.503(6) yes . . C(4) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(13) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(14) H(12) 0.950 no . . C(14) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(15) H(15) 0.950 no . . C(15) H(16) 0.950 no . . C(15) H(17) 0.950 no . . C(16) H(18) 0.950 no . . C(16) H(19) 0.950 no . . C(16) H(20) 0.950 no . . C(17) H(21) 0.950 no . . C(17) H(22) 0.950 no . . C(17) H(23) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Rh(1) S(2) 86.99(4) yes . . . S(1) Rh(1) C(7) 47.14(15) yes . . . S(1) Rh(1) C(8) 132.14(12) yes . . . S(1) Rh(1) C(9) 107.95(10) yes . . . S(1) Rh(1) C(10) 113.94(11) yes . . . S(1) Rh(1) C(11) 143.62(12) yes . . . S(1) Rh(1) C(12) 170.79(13) yes . . . S(2) Rh(1) C(7) 89.48(15) yes . . . S(2) Rh(1) C(8) 135.09(11) yes . . . S(2) Rh(1) C(9) 162.34(10) yes . . . S(2) Rh(1) C(10) 127.21(11) yes . . . S(2) Rh(1) C(11) 99.03(13) yes . . . S(2) Rh(1) C(12) 101.59(12) yes . . . C(7) Rh(1) C(8) 102.24(17) yes . . . C(7) Rh(1) C(9) 107.50(18) yes . . . C(7) Rh(1) C(10) 140.83(19) yes . . . C(7) Rh(1) C(11) 166.1(2) yes . . . C(7) Rh(1) C(12) 128.71(19) yes . . . C(8) Rh(1) C(9) 37.81(15) yes . . . C(8) Rh(1) C(10) 63.33(15) yes . . . C(8) Rh(1) C(11) 64.04(18) yes . . . C(8) Rh(1) C(12) 38.66(16) yes . . . C(9) Rh(1) C(10) 38.32(14) yes . . . C(9) Rh(1) C(11) 63.38(16) yes . . . C(9) Rh(1) C(12) 64.19(15) yes . . . C(10) Rh(1) C(11) 36.60(14) yes . . . C(10) Rh(1) C(12) 63.42(16) yes . . . C(11) Rh(1) C(12) 38.88(17) yes . . . Rh(1) S(1) C(1) 104.32(13) yes . . . Rh(1) S(1) C(7) 58.11(16) yes . . . C(1) S(1) C(7) 101.6(2) yes . . . Rh(1) S(2) C(2) 104.46(14) yes . . . C(3) O(2) C(4) 117.0(3) yes . . . C(5) O(4) C(6) 114.8(3) yes . . . S(1) C(1) C(2) 119.7(3) yes . . . S(1) C(1) C(3) 117.3(2) yes . . . C(2) C(1) C(3) 122.9(3) yes . . . S(2) C(2) C(1) 124.3(3) yes . . . S(2) C(2) C(5) 114.1(2) yes . . . C(1) C(2) C(5) 121.6(3) yes . . . O(1) C(3) O(2) 123.2(3) yes . . . O(1) C(3) C(1) 124.8(4) yes . . . O(2) C(3) C(1) 112.0(3) yes . . . O(3) C(5) O(4) 124.6(4) yes . . . O(3) C(5) C(2) 124.4(4) yes . . . O(4) C(5) C(2) 111.0(3) yes . . . Rh(1) C(7) S(1) 74.75(18) yes . . . Rh(1) C(8) C(9) 70.3(2) yes . . . Rh(1) C(8) C(12) 68.9(2) yes . . . Rh(1) C(8) C(13) 125.2(3) yes . . . C(9) C(8) C(12) 107.2(3) yes . . . C(9) C(8) C(13) 126.6(4) yes . . . C(12) C(8) C(13) 126.2(4) yes . . . Rh(1) C(9) C(8) 71.9(2) yes . . . Rh(1) C(9) C(10) 73.5(2) yes . . . Rh(1) C(9) C(14) 127.2(2) yes . . . C(8) C(9) C(10) 108.8(3) yes . . . C(8) C(9) C(14) 125.9(3) yes . . . C(10) C(9) C(14) 124.8(3) yes . . . Rh(1) C(10) C(9) 68.2(2) yes . . . Rh(1) C(10) C(11) 70.9(2) yes . . . Rh(1) C(10) C(15) 127.4(3) yes . . . C(9) C(10) C(11) 108.0(3) yes . . . C(9) C(10) C(15) 124.5(4) yes . . . C(11) C(10) C(15) 127.5(4) yes . . . Rh(1) C(11) C(10) 72.5(2) yes . . . Rh(1) C(11) C(12) 67.8(2) yes . . . Rh(1) C(11) C(16) 127.2(3) yes . . . C(10) C(11) C(12) 107.8(4) yes . . . C(10) C(11) C(16) 125.7(4) yes . . . C(12) C(11) C(16) 126.4(4) yes . . . Rh(1) C(12) C(8) 72.4(2) yes . . . Rh(1) C(12) C(11) 73.3(2) yes . . . Rh(1) C(12) C(17) 127.8(3) yes . . . C(8) C(12) C(11) 108.0(3) yes . . . C(8) C(12) C(17) 126.3(4) yes . . . C(11) C(12) C(17) 125.0(4) yes . . . O(2) C(4) H(1) 109.8 no . . . O(2) C(4) H(2) 109.1 no . . . O(2) C(4) H(3) 109.5 no . . . H(1) C(4) H(2) 109.5 no . . . H(1) C(4) H(3) 109.5 no . . . H(2) C(4) H(3) 109.5 no . . . O(4) C(6) H(4) 109.3 no . . . O(4) C(6) H(5) 109.6 no . . . O(4) C(6) H(6) 109.5 no . . . H(4) C(6) H(5) 109.5 no . . . H(4) C(6) H(6) 109.5 no . . . H(5) C(6) H(6) 109.5 no . . . Rh(1) C(7) H(7) 117.1 no . . . Rh(1) C(7) H(8) 117.6 no . . . S(1) C(7) H(7) 117.0 no . . . S(1) C(7) H(8) 117.6 no . . . H(7) C(7) H(8) 109.5 no . . . C(8) C(13) H(9) 109.8 no . . . C(8) C(13) H(10) 109.3 no . . . C(8) C(13) H(11) 109.4 no . . . H(9) C(13) H(10) 109.5 no . . . H(9) C(13) H(11) 109.5 no . . . H(10) C(13) H(11) 109.5 no . . . C(9) C(14) H(12) 109.0 no . . . C(9) C(14) H(13) 109.6 no . . . C(9) C(14) H(14) 109.8 no . . . H(12) C(14) H(13) 109.5 no . . . H(12) C(14) H(14) 109.5 no . . . H(13) C(14) H(14) 109.5 no . . . C(10) C(15) H(15) 110.0 no . . . C(10) C(15) H(16) 109.1 no . . . C(10) C(15) H(17) 109.3 no . . . H(15) C(15) H(16) 109.5 no . . . H(15) C(15) H(17) 109.5 no . . . H(16) C(15) H(17) 109.5 no . . . C(11) C(16) H(18) 109.1 no . . . C(11) C(16) H(19) 109.5 no . . . C(11) C(16) H(20) 109.8 no . . . H(18) C(16) H(19) 109.5 no . . . H(18) C(16) H(20) 109.5 no . . . H(19) C(16) H(20) 109.5 no . . . C(12) C(17) H(21) 108.9 no . . . C(12) C(17) H(22) 109.8 no . . . C(12) C(17) H(23) 109.7 no . . . H(21) C(17) H(22) 109.5 no . . . H(21) C(17) H(23) 109.5 no . . . H(22) C(17) H(23) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Rh(1) S(2) C(2) 1.07(15) ? . . . . S(2) Rh(1) S(1) C(1) -2.77(14) ? . . . . S(2) Rh(1) S(1) C(7) 92.1(2) ? . . . . C(7) Rh(1) S(1) C(1) -94.9(2) ? . . . . S(1) Rh(1) C(8) C(9) -60.8(2) ? . . . . S(1) Rh(1) C(8) C(12) -179.08(19) ? . . . . S(1) Rh(1) C(8) C(13) 60.7(4) ? . . . . C(8) Rh(1) S(1) C(1) -158.1(2) ? . . . . C(8) Rh(1) S(1) C(7) -63.3(2) ? . . . . S(1) Rh(1) C(9) C(8) 137.1(2) ? . . . . S(1) Rh(1) C(9) C(10) -106.1(2) ? . . . . S(1) Rh(1) C(9) C(14) 15.3(3) ? . . . . C(9) Rh(1) S(1) C(1) 167.64(17) ? . . . . C(9) Rh(1) S(1) C(7) -97.5(2) ? . . . . S(1) Rh(1) C(10) C(9) 89.0(2) ? . . . . S(1) Rh(1) C(10) C(11) -151.6(2) ? . . . . S(1) Rh(1) C(10) C(15) -28.5(4) ? . . . . C(10) Rh(1) S(1) C(1) 126.97(18) ? . . . . C(10) Rh(1) S(1) C(7) -138.2(2) ? . . . . S(1) Rh(1) C(11) C(10) 47.1(4) ? . . . . S(1) Rh(1) C(11) C(12) 165.4(2) ? . . . . S(1) Rh(1) C(11) C(16) -74.9(4) ? . . . . C(11) Rh(1) S(1) C(1) 98.4(2) ? . . . . C(11) Rh(1) S(1) C(7) -166.7(3) ? . . . . S(1) Rh(1) C(12) C(8) 4.3(9) ? . . . . S(1) Rh(1) C(12) C(11) -111.4(7) ? . . . . S(1) Rh(1) C(12) C(17) 126.9(7) ? . . . . C(12) Rh(1) S(1) C(1) -161.7(7) ? . . . . C(12) Rh(1) S(1) C(7) -66.9(8) ? . . . . S(2) Rh(1) C(7) S(1) -86.38(14) ? . . . . C(7) Rh(1) S(2) C(2) 48.2(2) ? . . . . S(2) Rh(1) C(8) C(9) 155.35(18) ? . . . . S(2) Rh(1) C(8) C(12) 37.1(3) ? . . . . S(2) Rh(1) C(8) C(13) -83.1(4) ? . . . . C(8) Rh(1) S(2) C(2) 155.1(2) ? . . . . S(2) Rh(1) C(9) C(8) -76.1(4) ? . . . . S(2) Rh(1) C(9) C(10) 40.6(4) ? . . . . S(2) Rh(1) C(9) C(14) 162.1(2) ? . . . . C(9) Rh(1) S(2) C(2) -147.4(3) ? . . . . S(2) Rh(1) C(10) C(9) -165.65(17) ? . . . . S(2) Rh(1) C(10) C(11) -46.2(3) ? . . . . S(2) Rh(1) C(10) C(15) 76.9(4) ? . . . . C(10) Rh(1) S(2) C(2) -116.99(19) ? . . . . S(2) Rh(1) C(11) C(10) 144.4(2) ? . . . . S(2) Rh(1) C(11) C(12) -97.3(2) ? . . . . S(2) Rh(1) C(11) C(16) 22.4(4) ? . . . . C(11) Rh(1) S(2) C(2) -142.84(19) ? . . . . S(2) Rh(1) C(12) C(8) -154.3(2) ? . . . . S(2) Rh(1) C(12) C(11) 90.0(2) ? . . . . S(2) Rh(1) C(12) C(17) -31.6(4) ? . . . . C(12) Rh(1) S(2) C(2) 177.70(19) ? . . . . C(7) Rh(1) C(8) C(9) -102.9(2) ? . . . . C(7) Rh(1) C(8) C(12) 138.9(2) ? . . . . C(7) Rh(1) C(8) C(13) 18.7(4) ? . . . . C(8) Rh(1) C(7) S(1) 137.34(16) ? . . . . C(7) Rh(1) C(9) C(8) 87.5(2) ? . . . . C(7) Rh(1) C(9) C(10) -155.8(2) ? . . . . C(7) Rh(1) C(9) C(14) -34.3(4) ? . . . . C(9) Rh(1) C(7) S(1) 98.53(17) ? . . . . C(7) Rh(1) C(10) C(9) 38.3(3) ? . . . . C(7) Rh(1) C(10) C(11) 157.7(3) ? . . . . C(7) Rh(1) C(10) C(15) -79.2(4) ? . . . . C(10) Rh(1) C(7) S(1) 74.8(2) ? . . . . C(7) Rh(1) C(11) C(10) -88.4(8) ? . . . . C(7) Rh(1) C(11) C(12) 29.9(9) ? . . . . C(7) Rh(1) C(11) C(16) 149.6(8) ? . . . . C(11) Rh(1) C(7) S(1) 145.5(7) ? . . . . C(7) Rh(1) C(12) C(8) -55.5(3) ? . . . . C(7) Rh(1) C(12) C(11) -171.2(2) ? . . . . C(7) Rh(1) C(12) C(17) 67.2(5) ? . . . . C(12) Rh(1) C(7) S(1) 169.12(16) ? . . . . C(8) Rh(1) C(9) C(10) 116.7(3) ? . . . . C(8) Rh(1) C(9) C(14) -121.8(4) ? . . . . C(9) Rh(1) C(8) C(12) -118.3(3) ? . . . . C(9) Rh(1) C(8) C(13) 121.5(4) ? . . . . C(8) Rh(1) C(10) C(9) -37.8(2) ? . . . . C(8) Rh(1) C(10) C(11) 81.6(3) ? . . . . C(8) Rh(1) C(10) C(15) -155.3(4) ? . . . . C(10) Rh(1) C(8) C(9) 38.3(2) ? . . . . C(10) Rh(1) C(8) C(12) -80.0(2) ? . . . . C(10) Rh(1) C(8) C(13) 159.8(4) ? . . . . C(8) Rh(1) C(11) C(10) -79.5(2) ? . . . . C(8) Rh(1) C(11) C(12) 38.8(2) ? . . . . C(8) Rh(1) C(11) C(16) 158.5(4) ? . . . . C(11) Rh(1) C(8) C(9) 79.3(2) ? . . . . C(11) Rh(1) C(8) C(12) -39.0(2) ? . . . . C(11) Rh(1) C(8) C(13) -159.2(4) ? . . . . C(8) Rh(1) C(12) C(11) -115.7(3) ? . . . . C(8) Rh(1) C(12) C(17) 122.7(5) ? . . . . C(12) Rh(1) C(8) C(9) 118.3(3) ? . . . . C(12) Rh(1) C(8) C(13) -120.2(5) ? . . . . C(9) Rh(1) C(10) C(11) 119.4(3) ? . . . . C(9) Rh(1) C(10) C(15) -117.5(4) ? . . . . C(10) Rh(1) C(9) C(8) -116.7(3) ? . . . . C(10) Rh(1) C(9) C(14) 121.5(4) ? . . . . C(9) Rh(1) C(11) C(10) -37.2(2) ? . . . . C(9) Rh(1) C(11) C(12) 81.1(2) ? . . . . C(9) Rh(1) C(11) C(16) -159.2(4) ? . . . . C(11) Rh(1) C(9) C(8) -81.2(2) ? . . . . C(11) Rh(1) C(9) C(10) 35.5(2) ? . . . . C(11) Rh(1) C(9) C(14) 157.0(4) ? . . . . C(9) Rh(1) C(12) C(8) 36.8(2) ? . . . . C(9) Rh(1) C(12) C(11) -78.9(2) ? . . . . C(9) Rh(1) C(12) C(17) 159.5(5) ? . . . . C(12) Rh(1) C(9) C(8) -37.7(2) ? . . . . C(12) Rh(1) C(9) C(10) 79.1(2) ? . . . . C(12) Rh(1) C(9) C(14) -159.5(4) ? . . . . C(10) Rh(1) C(11) C(12) 118.3(4) ? . . . . C(10) Rh(1) C(11) C(16) -122.0(5) ? . . . . C(11) Rh(1) C(10) C(9) -119.4(3) ? . . . . C(11) Rh(1) C(10) C(15) 123.1(5) ? . . . . C(10) Rh(1) C(12) C(8) 79.7(2) ? . . . . C(10) Rh(1) C(12) C(11) -35.9(2) ? . . . . C(10) Rh(1) C(12) C(17) -157.6(5) ? . . . . C(12) Rh(1) C(10) C(9) -81.3(2) ? . . . . C(12) Rh(1) C(10) C(11) 38.2(3) ? . . . . C(12) Rh(1) C(10) C(15) 161.2(4) ? . . . . C(11) Rh(1) C(12) C(8) 115.7(3) ? . . . . C(11) Rh(1) C(12) C(17) -121.6(5) ? . . . . C(12) Rh(1) C(11) C(10) -118.3(4) ? . . . . C(12) Rh(1) C(11) C(16) 119.7(4) ? . . . . Rh(1) S(1) C(1) C(2) 4.8(3) ? . . . . Rh(1) S(1) C(1) C(3) -178.2(2) ? . . . . C(1) S(1) C(7) Rh(1) 99.80(17) ? . . . . C(7) S(1) C(1) C(2) -54.9(3) ? . . . . C(7) S(1) C(1) C(3) 122.1(3) ? . . . . Rh(1) S(2) C(2) C(1) 1.7(3) ? . . . . Rh(1) S(2) C(2) C(5) -176.1(2) ? . . . . C(4) O(2) C(3) O(1) 1.1(6) ? . . . . C(4) O(2) C(3) C(1) -178.8(3) ? . . . . C(6) O(4) C(5) O(3) 6.0(6) ? . . . . C(6) O(4) C(5) C(2) -176.9(4) ? . . . . S(1) C(1) C(2) S(2) -4.6(5) ? . . . . S(1) C(1) C(2) C(5) 173.0(3) ? . . . . S(1) C(1) C(3) O(1) -166.2(3) ? . . . . S(1) C(1) C(3) O(2) 13.7(4) ? . . . . C(2) C(1) C(3) O(1) 10.8(6) ? . . . . C(2) C(1) C(3) O(2) -169.3(3) ? . . . . C(3) C(1) C(2) S(2) 178.5(3) ? . . . . C(3) C(1) C(2) C(5) -3.9(6) ? . . . . S(2) C(2) C(5) O(3) 78.5(5) ? . . . . S(2) C(2) C(5) O(4) -98.6(3) ? . . . . C(1) C(2) C(5) O(3) -99.4(5) ? . . . . C(1) C(2) C(5) O(4) 83.5(4) ? . . . . Rh(1) C(8) C(9) C(10) -64.7(2) ? . . . . Rh(1) C(8) C(9) C(14) 123.3(4) ? . . . . Rh(1) C(8) C(12) C(11) 65.2(3) ? . . . . Rh(1) C(8) C(12) C(17) -124.4(5) ? . . . . C(9) C(8) C(12) Rh(1) -60.2(2) ? . . . . C(9) C(8) C(12) C(11) 5.0(4) ? . . . . C(9) C(8) C(12) C(17) 175.4(4) ? . . . . C(12) C(8) C(9) Rh(1) 59.3(2) ? . . . . C(12) C(8) C(9) C(10) -5.4(4) ? . . . . C(12) C(8) C(9) C(14) -177.4(4) ? . . . . C(13) C(8) C(9) Rh(1) -119.8(4) ? . . . . C(13) C(8) C(9) C(10) 175.5(4) ? . . . . C(13) C(8) C(9) C(14) 3.5(7) ? . . . . C(13) C(8) C(12) Rh(1) 118.9(4) ? . . . . C(13) C(8) C(12) C(11) -175.9(4) ? . . . . C(13) C(8) C(12) C(17) -5.5(7) ? . . . . Rh(1) C(9) C(10) C(11) -59.9(2) ? . . . . Rh(1) C(9) C(10) C(15) 121.3(4) ? . . . . C(8) C(9) C(10) Rh(1) 63.7(2) ? . . . . C(8) C(9) C(10) C(11) 3.8(4) ? . . . . C(8) C(9) C(10) C(15) -175.0(4) ? . . . . C(14) C(9) C(10) Rh(1) -124.2(4) ? . . . . C(14) C(9) C(10) C(11) 175.9(4) ? . . . . C(14) C(9) C(10) C(15) -2.9(6) ? . . . . Rh(1) C(10) C(11) C(12) -58.9(2) ? . . . . Rh(1) C(10) C(11) C(16) 123.7(4) ? . . . . C(9) C(10) C(11) Rh(1) 58.2(2) ? . . . . C(9) C(10) C(11) C(12) -0.7(4) ? . . . . C(9) C(10) C(11) C(16) -178.1(4) ? . . . . C(15) C(10) C(11) Rh(1) -123.0(4) ? . . . . C(15) C(10) C(11) C(12) 178.1(4) ? . . . . C(15) C(10) C(11) C(16) 0.7(7) ? . . . . Rh(1) C(11) C(12) C(8) -64.6(3) ? . . . . Rh(1) C(11) C(12) C(17) 124.9(5) ? . . . . C(10) C(11) C(12) Rh(1) 61.9(2) ? . . . . C(10) C(11) C(12) C(8) -2.7(4) ? . . . . C(10) C(11) C(12) C(17) -173.3(4) ? . . . . C(16) C(11) C(12) Rh(1) -120.7(4) ? . . . . C(16) C(11) C(12) C(8) 174.7(4) ? . . . . C(16) C(11) C(12) C(17) 4.2(7) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Rh(1) C(1) 3.255(4) ? . . Rh(1) C(2) 3.209(4) ? . . Rh(1) C(13) 3.289(5) ? . . Rh(1) C(14) 3.305(5) ? . . Rh(1) C(15) 3.363(5) ? . . Rh(1) C(16) 3.346(5) ? . . Rh(1) C(17) 3.292(5) ? . . S(1) S(2) 3.2011(15) ? . . S(1) O(2) 2.823(3) ? . . S(1) C(2) 2.712(4) ? . . S(1) C(3) 2.772(4) ? . . S(2) S(1) 3.2011(15) ? . . S(2) O(3) 3.309(3) ? . . S(2) O(4) 3.419(3) ? . . S(2) C(1) 2.713(4) ? . . S(2) C(5) 2.686(4) ? . . S(2) C(7) 3.083(5) ? . . S(2) C(11) 3.458(4) ? . . S(2) C(12) 3.467(4) ? . . O(1) O(2) 2.238(4) ? . . O(1) O(3) 3.179(4) ? . . O(1) O(4) 2.974(4) ? . . O(1) C(1) 2.374(5) ? . . O(1) C(2) 2.904(5) ? . . O(1) C(4) 2.665(6) ? . . O(1) C(5) 2.714(5) ? . . O(1) C(7) 3.526(6) ? . 2_654 O(1) C(14) 3.556(6) ? . 2_664 O(1) C(15) 3.585(6) ? . 2_664 O(2) S(1) 2.823(3) ? . . O(2) O(1) 2.238(4) ? . . O(2) C(1) 2.329(4) ? . . O(2) C(2) 3.596(4) ? . . O(2) C(7) 3.595(5) ? . 2_654 O(2) C(15) 3.456(6) ? . 1_565 O(3) S(2) 3.309(3) ? . . O(3) O(1) 3.179(4) ? . . O(3) O(4) 2.239(4) ? . . O(3) C(1) 3.303(5) ? . . O(3) C(2) 2.373(5) ? . . O(3) C(6) 2.644(6) ? . . O(3) C(13) 3.460(6) ? . 4_664 O(3) C(16) 3.257(6) ? . 1_565 O(4) S(2) 3.419(3) ? . . O(4) O(1) 2.974(4) ? . . O(4) O(3) 2.239(4) ? . . O(4) C(1) 3.123(5) ? . . O(4) C(2) 2.333(5) ? . . O(4) C(3) 3.319(5) ? . . C(1) Rh(1) 3.255(4) ? . . C(1) S(2) 2.713(4) ? . . C(1) O(1) 2.374(5) ? . . C(1) O(2) 2.329(4) ? . . C(1) O(3) 3.303(5) ? . . C(1) O(4) 3.123(5) ? . . C(1) C(5) 2.485(6) ? . . C(1) C(7) 2.742(6) ? . . C(2) Rh(1) 3.209(4) ? . . C(2) S(1) 2.712(4) ? . . C(2) O(1) 2.904(5) ? . . C(2) O(2) 3.596(4) ? . . C(2) O(3) 2.373(5) ? . . C(2) O(4) 2.333(5) ? . . C(2) C(3) 2.481(5) ? . . C(2) C(7) 3.142(6) ? . . C(3) S(1) 2.772(4) ? . . C(3) O(4) 3.319(5) ? . . C(3) C(2) 2.481(5) ? . . C(3) C(4) 2.369(6) ? . . C(3) C(5) 2.935(6) ? . . C(3) C(7) 3.564(6) ? . 2_654 C(3) C(15) 3.595(6) ? . 1_565 C(4) O(1) 2.665(6) ? . . C(4) C(3) 2.369(6) ? . . C(4) C(8) 3.597(6) ? . 2_664 C(5) S(2) 2.686(4) ? . . C(5) O(1) 2.714(5) ? . . C(5) C(1) 2.485(6) ? . . C(5) C(3) 2.935(6) ? . . C(5) C(6) 2.349(7) ? . . C(6) O(3) 2.644(6) ? . . C(6) C(5) 2.349(7) ? . . C(7) S(2) 3.083(5) ? . . C(7) O(1) 3.526(6) ? . 2_655 C(7) O(2) 3.595(5) ? . 2_655 C(7) C(1) 2.742(6) ? . . C(7) C(2) 3.142(6) ? . . C(7) C(3) 3.564(6) ? . 2_655 C(7) C(8) 3.304(6) ? . . C(7) C(9) 3.405(6) ? . . C(8) C(4) 3.597(6) ? . 2_645 C(8) C(7) 3.304(6) ? . . C(8) C(10) 2.331(5) ? . . C(8) C(11) 2.342(6) ? . . C(8) C(14) 2.598(6) ? . . C(8) C(17) 2.625(6) ? . . C(9) C(7) 3.405(6) ? . . C(9) C(11) 2.309(6) ? . . C(9) C(12) 2.297(5) ? . . C(9) C(13) 2.598(6) ? . . C(9) C(15) 2.602(6) ? . . C(10) C(8) 2.331(5) ? . . C(10) C(12) 2.310(6) ? . . C(10) C(14) 2.617(6) ? . . C(10) C(16) 2.580(7) ? . . C(11) S(2) 3.458(4) ? . . C(11) C(8) 2.342(6) ? . . C(11) C(9) 2.309(6) ? . . C(11) C(15) 2.594(7) ? . . C(11) C(17) 2.625(6) ? . . C(12) S(2) 3.467(4) ? . . C(12) C(9) 2.297(5) ? . . C(12) C(10) 2.310(6) ? . . C(12) C(13) 2.613(7) ? . . C(12) C(16) 2.635(7) ? . . C(13) Rh(1) 3.289(5) ? . . C(13) O(3) 3.460(6) ? . 4_665 C(13) C(9) 2.598(6) ? . . C(13) C(12) 2.613(7) ? . . C(13) C(14) 3.187(7) ? . . C(13) C(17) 3.211(8) ? . . C(14) Rh(1) 3.305(5) ? . . C(14) O(1) 3.556(6) ? . 2_645 C(14) C(8) 2.598(6) ? . . C(14) C(10) 2.617(6) ? . . C(14) C(13) 3.187(7) ? . . C(14) C(15) 3.152(7) ? . . C(15) Rh(1) 3.363(5) ? . . C(15) O(1) 3.585(6) ? . 2_645 C(15) O(2) 3.456(6) ? . 1_545 C(15) C(3) 3.595(6) ? . 1_545 C(15) C(9) 2.602(6) ? . . C(15) C(11) 2.594(7) ? . . C(15) C(14) 3.152(7) ? . . C(15) C(16) 3.183(9) ? . . C(16) Rh(1) 3.346(5) ? . . C(16) O(3) 3.257(6) ? . 1_545 C(16) C(10) 2.580(7) ? . . C(16) C(12) 2.635(7) ? . . C(16) C(15) 3.183(9) ? . . C(16) C(17) 3.207(8) ? . . C(17) Rh(1) 3.292(5) ? . . C(17) C(8) 2.625(6) ? . . C(17) C(11) 2.625(6) ? . . C(17) C(13) 3.211(8) ? . . C(17) C(16) 3.207(8) ? . . Rh(1) H(7) 2.621 ? . . Rh(1) H(8) 2.627 ? . . Rh(1) H(11) 3.266 ? . . Rh(1) H(14) 3.310 ? . . Rh(1) H(17) 3.358 ? . . Rh(1) H(20) 3.337 ? . . Rh(1) H(23) 3.308 ? . . S(1) H(5) 3.013 ? . 2_655 S(1) H(7) 2.356 ? . . S(1) H(8) 2.364 ? . . S(1) H(9) 3.031 ? . 2_654 S(1) H(14) 3.537 ? . . S(2) H(2) 3.000 ? . 3_465 S(2) H(4) 3.541 ? . 4_665 S(2) H(6) 3.454 ? . 4_665 S(2) H(7) 2.940 ? . . S(2) H(14) 3.504 ? . 2_654 S(2) H(20) 3.327 ? . . S(2) H(23) 3.213 ? . . O(1) H(1) 2.990 ? . . O(1) H(2) 3.519 ? . . O(1) H(3) 2.336 ? . . O(1) H(6) 3.418 ? . . O(1) H(8) 2.765 ? . 2_654 O(1) H(12) 3.355 ? . 2_664 O(1) H(13) 3.161 ? . 2_664 O(1) H(15) 2.943 ? . 1_565 O(1) H(16) 2.766 ? . 2_664 O(1) H(19) 3.385 ? . 1_565 O(1) H(20) 3.351 ? . 1_565 O(2) H(1) 1.975 ? . . O(2) H(2) 1.967 ? . . O(2) H(3) 1.972 ? . . O(2) H(5) 2.726 ? . 2_655 O(2) H(8) 2.721 ? . 2_654 O(2) H(9) 3.264 ? . 2_654 O(2) H(11) 3.271 ? . 2_654 O(2) H(15) 2.807 ? . 1_565 O(2) H(16) 3.349 ? . 1_565 O(3) H(1) 3.146 ? . 3_465 O(3) H(2) 3.406 ? . 3_465 O(3) H(4) 2.938 ? . . O(3) H(5) 3.512 ? . . O(3) H(6) 2.322 ? . . O(3) H(10) 3.600 ? . 4_664 O(3) H(11) 2.580 ? . 4_664 O(3) H(18) 3.216 ? . 1_565 O(3) H(19) 2.891 ? . 1_565 O(3) H(20) 3.125 ? . 1_565 O(3) H(21) 3.151 ? . 4_664 O(4) H(4) 1.977 ? . . O(4) H(5) 1.980 ? . . O(4) H(6) 1.979 ? . . O(4) H(8) 3.598 ? . 2_654 O(4) H(14) 2.965 ? . 2_654 O(4) H(22) 3.070 ? . 4_654 C(1) H(7) 2.718 ? . . C(1) H(8) 3.568 ? . . C(1) H(8) 3.424 ? . 2_654 C(1) H(9) 3.384 ? . 2_654 C(1) H(14) 3.021 ? . 2_654 C(1) H(15) 3.385 ? . 1_565 C(1) H(19) 3.139 ? . 1_565 C(2) H(7) 2.890 ? . . C(2) H(14) 2.952 ? . 2_654 C(2) H(19) 3.144 ? . 1_565 C(3) H(1) 2.802 ? . . C(3) H(2) 3.103 ? . . C(3) H(3) 2.441 ? . . C(3) H(8) 2.644 ? . 2_654 C(3) H(14) 3.569 ? . 2_654 C(3) H(15) 2.733 ? . 1_565 C(3) H(19) 3.359 ? . 1_565 C(4) H(5) 3.322 ? . 2_655 C(4) H(7) 3.352 ? . 2_654 C(4) H(8) 2.965 ? . 2_654 C(4) H(15) 3.116 ? . 1_565 C(4) H(17) 3.585 ? . 1_565 C(5) H(1) 3.491 ? . 3_465 C(5) H(2) 3.571 ? . 3_465 C(5) H(4) 2.775 ? . . C(5) H(5) 3.094 ? . . C(5) H(6) 2.408 ? . . C(5) H(14) 3.519 ? . 2_654 C(5) H(19) 3.292 ? . 1_565 C(6) H(2) 3.516 ? . 2_654 C(6) H(7) 3.490 ? . 4_664 C(6) H(16) 3.547 ? . 2_664 C(6) H(18) 3.588 ? . 4_654 C(6) H(22) 3.579 ? . 4_654 C(7) H(1) 2.904 ? . 2_655 C(7) H(4) 3.565 ? . 4_665 C(7) H(11) 3.223 ? . . C(7) H(14) 3.354 ? . . C(7) H(19) 3.422 ? . 1_565 C(8) H(3) 2.847 ? . 2_645 C(8) H(8) 3.275 ? . . C(8) H(9) 2.021 ? . . C(8) H(10) 2.015 ? . . C(8) H(11) 2.017 ? . . C(8) H(12) 3.339 ? . . C(8) H(13) 2.828 ? . . C(8) H(14) 2.874 ? . . C(8) H(21) 2.678 ? . . C(8) H(22) 3.182 ? . . C(8) H(23) 3.245 ? . . C(9) H(3) 2.810 ? . 2_645 C(9) H(8) 3.392 ? . . C(9) H(9) 2.668 ? . . C(9) H(10) 3.183 ? . . C(9) H(11) 3.186 ? . . C(9) H(12) 2.021 ? . . C(9) H(13) 2.028 ? . . C(9) H(14) 2.030 ? . . C(9) H(15) 3.363 ? . . C(9) H(16) 2.854 ? . . C(9) H(17) 2.817 ? . . C(10) H(3) 3.107 ? . 2_645 C(10) H(12) 2.657 ? . . C(10) H(13) 3.181 ? . . C(10) H(14) 3.237 ? . . C(10) H(15) 2.022 ? . . C(10) H(16) 2.011 ? . . C(10) H(17) 2.014 ? . . C(10) H(18) 3.321 ? . . C(10) H(19) 2.797 ? . . C(10) H(20) 2.870 ? . . C(11) H(1) 3.517 ? . 2_645 C(11) H(3) 3.371 ? . 2_645 C(11) H(15) 2.679 ? . . C(11) H(16) 3.152 ? . . C(11) H(17) 3.202 ? . . C(11) H(18) 2.017 ? . . C(11) H(19) 2.023 ? . . C(11) H(20) 2.026 ? . . C(11) H(21) 3.372 ? . . C(11) H(22) 2.846 ? . . C(11) H(23) 2.894 ? . . C(12) H(3) 3.256 ? . 2_645 C(12) H(9) 3.363 ? . . C(12) H(10) 2.862 ? . . C(12) H(11) 2.851 ? . . C(12) H(18) 2.686 ? . . C(12) H(19) 3.240 ? . . C(12) H(20) 3.210 ? . . C(12) H(21) 2.022 ? . . C(12) H(22) 2.033 ? . . C(12) H(23) 2.031 ? . . C(13) H(3) 3.467 ? . 2_645 C(13) H(8) 3.258 ? . . C(13) H(13) 3.133 ? . . C(13) H(14) 3.186 ? . . C(13) H(17) 3.459 ? . 2_655 C(13) H(18) 3.232 ? . 4_655 C(13) H(21) 2.786 ? . . C(14) H(3) 3.342 ? . 2_645 C(14) H(8) 3.575 ? . . C(14) H(9) 2.772 ? . . C(14) H(16) 3.122 ? . . C(14) H(17) 3.076 ? . . C(14) H(20) 3.401 ? . 2_655 C(14) H(21) 3.582 ? . 3_555 C(14) H(22) 3.456 ? . 3_555 C(15) H(2) 3.553 ? . 1_545 C(15) H(3) 3.367 ? . 1_545 C(15) H(12) 2.706 ? . . C(15) H(13) 3.256 ? . 2_654 C(15) H(19) 3.087 ? . . C(15) H(20) 3.225 ? . . C(16) H(4) 3.266 ? . 4_655 C(16) H(7) 3.446 ? . 1_545 C(16) H(10) 3.302 ? . 4_654 C(16) H(13) 3.558 ? . 2_654 C(16) H(15) 2.784 ? . . C(16) H(22) 3.145 ? . . C(16) H(23) 3.201 ? . . C(17) H(6) 3.432 ? . 4_665 C(17) H(10) 3.158 ? . . C(17) H(11) 3.189 ? . . C(17) H(12) 2.985 ? . 3_455 C(17) H(18) 2.775 ? . . H(1) O(1) 2.990 ? . . H(1) O(2) 1.975 ? . . H(1) O(3) 3.146 ? . 3_565 H(1) C(3) 2.802 ? . . H(1) C(5) 3.491 ? . 3_565 H(1) C(7) 2.904 ? . 2_654 H(1) C(11) 3.517 ? . 2_664 H(1) H(2) 1.551 ? . . H(1) H(3) 1.551 ? . . H(1) H(4) 3.192 ? . 3_565 H(1) H(7) 2.518 ? . 2_654 H(1) H(8) 2.452 ? . 2_654 H(1) H(11) 3.329 ? . 2_654 H(2) S(2) 3.000 ? . 3_565 H(2) O(1) 3.519 ? . . H(2) O(2) 1.967 ? . . H(2) O(3) 3.406 ? . 3_565 H(2) C(3) 3.103 ? . . H(2) C(5) 3.571 ? . 3_565 H(2) C(6) 3.516 ? . 2_655 H(2) C(15) 3.553 ? . 1_565 H(2) H(1) 1.551 ? . . H(2) H(3) 1.551 ? . . H(2) H(5) 2.908 ? . 2_655 H(2) H(6) 3.376 ? . 2_655 H(2) H(10) 3.320 ? . 2_664 H(2) H(15) 3.247 ? . 1_565 H(2) H(16) 3.491 ? . 1_565 H(2) H(17) 3.343 ? . 1_565 H(3) O(1) 2.336 ? . . H(3) O(2) 1.972 ? . . H(3) C(3) 2.441 ? . . H(3) C(8) 2.847 ? . 2_664 H(3) C(9) 2.810 ? . 2_664 H(3) C(10) 3.107 ? . 2_664 H(3) C(11) 3.371 ? . 2_664 H(3) C(12) 3.256 ? . 2_664 H(3) C(13) 3.467 ? . 2_664 H(3) C(14) 3.342 ? . 2_664 H(3) C(15) 3.367 ? . 1_565 H(3) H(1) 1.551 ? . . H(3) H(2) 1.551 ? . . H(3) H(8) 3.323 ? . 2_654 H(3) H(10) 3.234 ? . 2_664 H(3) H(13) 2.939 ? . 2_664 H(3) H(15) 2.762 ? . 1_565 H(3) H(16) 3.563 ? . 2_664 H(3) H(17) 3.208 ? . 1_565 H(4) S(2) 3.541 ? . 4_664 H(4) O(3) 2.938 ? . . H(4) O(4) 1.977 ? . . H(4) C(5) 2.775 ? . . H(4) C(7) 3.565 ? . 4_664 H(4) C(16) 3.266 ? . 4_654 H(4) H(1) 3.192 ? . 3_465 H(4) H(5) 1.551 ? . . H(4) H(6) 1.551 ? . . H(4) H(7) 2.727 ? . 4_664 H(4) H(18) 2.844 ? . 4_654 H(4) H(19) 2.880 ? . 4_654 H(4) H(22) 3.179 ? . 4_654 H(5) S(1) 3.013 ? . 2_654 H(5) O(2) 2.726 ? . 2_654 H(5) O(3) 3.512 ? . . H(5) O(4) 1.980 ? . . H(5) C(4) 3.322 ? . 2_654 H(5) C(5) 3.094 ? . . H(5) H(2) 2.908 ? . 2_654 H(5) H(4) 1.551 ? . . H(5) H(6) 1.551 ? . . H(5) H(16) 3.239 ? . 2_664 H(6) S(2) 3.454 ? . 4_664 H(6) O(1) 3.418 ? . . H(6) O(3) 2.322 ? . . H(6) O(4) 1.979 ? . . H(6) C(5) 2.408 ? . . H(6) C(17) 3.432 ? . 4_664 H(6) H(2) 3.376 ? . 2_654 H(6) H(4) 1.551 ? . . H(6) H(5) 1.551 ? . . H(6) H(7) 3.422 ? . 4_664 H(6) H(16) 3.130 ? . 2_664 H(6) H(21) 3.132 ? . 4_664 H(6) H(23) 2.922 ? . 4_664 H(7) Rh(1) 2.621 ? . . H(7) S(1) 2.356 ? . . H(7) S(2) 2.940 ? . . H(7) C(1) 2.718 ? . . H(7) C(2) 2.890 ? . . H(7) C(4) 3.352 ? . 2_655 H(7) C(6) 3.490 ? . 4_665 H(7) C(16) 3.446 ? . 1_565 H(7) H(1) 2.518 ? . 2_655 H(7) H(4) 2.727 ? . 4_665 H(7) H(6) 3.422 ? . 4_665 H(7) H(8) 1.551 ? . . H(7) H(11) 3.482 ? . . H(7) H(19) 2.593 ? . 1_565 H(8) Rh(1) 2.627 ? . . H(8) S(1) 2.364 ? . . H(8) O(1) 2.765 ? . 2_655 H(8) O(2) 2.721 ? . 2_655 H(8) O(4) 3.598 ? . 2_655 H(8) C(1) 3.568 ? . . H(8) C(1) 3.424 ? . 2_655 H(8) C(3) 2.644 ? . 2_655 H(8) C(4) 2.965 ? . 2_655 H(8) C(8) 3.275 ? . . H(8) C(9) 3.392 ? . . H(8) C(13) 3.258 ? . . H(8) C(14) 3.575 ? . . H(8) H(1) 2.452 ? . 2_655 H(8) H(3) 3.323 ? . 2_655 H(8) H(7) 1.551 ? . . H(8) H(9) 3.155 ? . . H(8) H(11) 2.893 ? . . H(8) H(14) 2.899 ? . . H(9) S(1) 3.031 ? . 2_655 H(9) O(2) 3.264 ? . 2_655 H(9) C(1) 3.384 ? . 2_655 H(9) C(8) 2.021 ? . . H(9) C(9) 2.668 ? . . H(9) C(12) 3.363 ? . . H(9) C(14) 2.772 ? . . H(9) H(8) 3.155 ? . . H(9) H(10) 1.551 ? . . H(9) H(11) 1.551 ? . . H(9) H(13) 2.603 ? . . H(9) H(14) 2.637 ? . . H(9) H(17) 2.995 ? . 2_655 H(10) O(3) 3.600 ? . 4_665 H(10) C(8) 2.015 ? . . H(10) C(9) 3.183 ? . . H(10) C(12) 2.862 ? . . H(10) C(16) 3.302 ? . 4_655 H(10) C(17) 3.158 ? . . H(10) H(2) 3.320 ? . 2_645 H(10) H(3) 3.234 ? . 2_645 H(10) H(9) 1.551 ? . . H(10) H(11) 1.551 ? . . H(10) H(13) 3.557 ? . . H(10) H(17) 3.114 ? . 2_655 H(10) H(18) 2.555 ? . 4_655 H(10) H(20) 3.221 ? . 4_655 H(10) H(21) 2.617 ? . . H(10) H(22) 3.562 ? . . H(10) H(23) 3.341 ? . 4_655 H(11) Rh(1) 3.266 ? . . H(11) O(2) 3.271 ? . 2_655 H(11) O(3) 2.580 ? . 4_665 H(11) C(7) 3.223 ? . . H(11) C(8) 2.017 ? . . H(11) C(9) 3.186 ? . . H(11) C(12) 2.851 ? . . H(11) C(17) 3.189 ? . . H(11) H(1) 3.329 ? . 2_655 H(11) H(7) 3.482 ? . . H(11) H(8) 2.893 ? . . H(11) H(9) 1.551 ? . . H(11) H(10) 1.551 ? . . H(11) H(18) 3.111 ? . 4_655 H(11) H(21) 2.636 ? . . H(12) O(1) 3.355 ? . 2_645 H(12) C(8) 3.339 ? . . H(12) C(9) 2.021 ? . . H(12) C(10) 2.657 ? . . H(12) C(15) 2.706 ? . . H(12) C(17) 2.985 ? . 3_555 H(12) H(13) 1.551 ? . . H(12) H(14) 1.551 ? . . H(12) H(16) 2.577 ? . . H(12) H(17) 2.492 ? . . H(12) H(20) 3.253 ? . 2_655 H(12) H(21) 2.787 ? . 3_555 H(12) H(22) 2.713 ? . 3_555 H(12) H(23) 2.950 ? . 3_555 H(13) O(1) 3.161 ? . 2_645 H(13) C(8) 2.828 ? . . H(13) C(9) 2.028 ? . . H(13) C(10) 3.181 ? . . H(13) C(13) 3.133 ? . . H(13) C(15) 3.256 ? . 2_655 H(13) C(16) 3.558 ? . 2_655 H(13) H(3) 2.939 ? . 2_645 H(13) H(9) 2.603 ? . . H(13) H(10) 3.557 ? . . H(13) H(12) 1.551 ? . . H(13) H(14) 1.551 ? . . H(13) H(15) 2.764 ? . 2_655 H(13) H(16) 3.514 ? . . H(13) H(17) 3.046 ? . 2_655 H(13) H(20) 2.744 ? . 2_655 H(14) Rh(1) 3.310 ? . . H(14) S(1) 3.537 ? . . H(14) S(2) 3.504 ? . 2_655 H(14) O(4) 2.965 ? . 2_655 H(14) C(1) 3.021 ? . 2_655 H(14) C(2) 2.952 ? . 2_655 H(14) C(3) 3.569 ? . 2_655 H(14) C(5) 3.519 ? . 2_655 H(14) C(7) 3.354 ? . . H(14) C(8) 2.874 ? . . H(14) C(9) 2.030 ? . . H(14) C(10) 3.237 ? . . H(14) C(13) 3.186 ? . . H(14) H(8) 2.899 ? . . H(14) H(9) 2.637 ? . . H(14) H(12) 1.551 ? . . H(14) H(13) 1.551 ? . . H(14) H(17) 3.566 ? . . H(14) H(22) 3.404 ? . 3_555 H(15) O(1) 2.943 ? . 1_545 H(15) O(2) 2.807 ? . 1_545 H(15) C(1) 3.385 ? . 1_545 H(15) C(3) 2.733 ? . 1_545 H(15) C(4) 3.116 ? . 1_545 H(15) C(9) 3.363 ? . . H(15) C(10) 2.022 ? . . H(15) C(11) 2.679 ? . . H(15) C(16) 2.784 ? . . H(15) H(2) 3.247 ? . 1_545 H(15) H(3) 2.762 ? . 1_545 H(15) H(13) 2.764 ? . 2_654 H(15) H(16) 1.551 ? . . H(15) H(17) 1.551 ? . . H(15) H(19) 2.573 ? . . H(15) H(20) 2.690 ? . . H(16) O(1) 2.766 ? . 2_645 H(16) O(2) 3.349 ? . 1_545 H(16) C(6) 3.547 ? . 2_645 H(16) C(9) 2.854 ? . . H(16) C(10) 2.011 ? . . H(16) C(11) 3.152 ? . . H(16) C(14) 3.122 ? . . H(16) H(2) 3.491 ? . 1_545 H(16) H(3) 3.563 ? . 2_645 H(16) H(5) 3.239 ? . 2_645 H(16) H(6) 3.130 ? . 2_645 H(16) H(12) 2.577 ? . . H(16) H(13) 3.514 ? . . H(16) H(15) 1.551 ? . . H(16) H(17) 1.551 ? . . H(16) H(19) 3.479 ? . . H(16) H(23) 3.414 ? . 3_555 H(17) Rh(1) 3.358 ? . . H(17) C(4) 3.585 ? . 1_545 H(17) C(9) 2.817 ? . . H(17) C(10) 2.014 ? . . H(17) C(11) 3.202 ? . . H(17) C(13) 3.459 ? . 2_654 H(17) C(14) 3.076 ? . . H(17) H(2) 3.343 ? . 1_545 H(17) H(3) 3.208 ? . 1_545 H(17) H(9) 2.995 ? . 2_654 H(17) H(10) 3.114 ? . 2_654 H(17) H(12) 2.492 ? . . H(17) H(13) 3.046 ? . 2_654 H(17) H(14) 3.566 ? . . H(17) H(15) 1.551 ? . . H(17) H(16) 1.551 ? . . H(17) H(23) 3.102 ? . 3_555 H(18) O(3) 3.216 ? . 1_545 H(18) C(6) 3.588 ? . 4_655 H(18) C(10) 3.321 ? . . H(18) C(11) 2.017 ? . . H(18) C(12) 2.686 ? . . H(18) C(13) 3.232 ? . 4_654 H(18) C(17) 2.775 ? . . H(18) H(4) 2.844 ? . 4_655 H(18) H(10) 2.555 ? . 4_654 H(18) H(11) 3.111 ? . 4_654 H(18) H(19) 1.551 ? . . H(18) H(20) 1.551 ? . . H(18) H(21) 3.510 ? . 4_654 H(18) H(22) 2.585 ? . . H(18) H(23) 2.653 ? . . H(19) O(1) 3.385 ? . 1_545 H(19) O(3) 2.891 ? . 1_545 H(19) C(1) 3.139 ? . 1_545 H(19) C(2) 3.144 ? . 1_545 H(19) C(3) 3.359 ? . 1_545 H(19) C(5) 3.292 ? . 1_545 H(19) C(7) 3.422 ? . 1_545 H(19) C(10) 2.797 ? . . H(19) C(11) 2.023 ? . . H(19) C(12) 3.240 ? . . H(19) C(15) 3.087 ? . . H(19) H(4) 2.880 ? . 4_655 H(19) H(7) 2.593 ? . 1_545 H(19) H(15) 2.573 ? . . H(19) H(16) 3.479 ? . . H(19) H(18) 1.551 ? . . H(19) H(20) 1.551 ? . . H(20) Rh(1) 3.337 ? . . H(20) S(2) 3.327 ? . . H(20) O(1) 3.351 ? . 1_545 H(20) O(3) 3.125 ? . 1_545 H(20) C(10) 2.870 ? . . H(20) C(11) 2.026 ? . . H(20) C(12) 3.210 ? . . H(20) C(14) 3.401 ? . 2_654 H(20) C(15) 3.225 ? . . H(20) H(10) 3.221 ? . 4_654 H(20) H(12) 3.253 ? . 2_654 H(20) H(13) 2.744 ? . 2_654 H(20) H(15) 2.690 ? . . H(20) H(18) 1.551 ? . . H(20) H(19) 1.551 ? . . H(20) H(21) 2.880 ? . 4_654 H(21) O(3) 3.151 ? . 4_665 H(21) C(8) 2.678 ? . . H(21) C(11) 3.372 ? . . H(21) C(12) 2.022 ? . . H(21) C(13) 2.786 ? . . H(21) C(14) 3.582 ? . 3_455 H(21) H(6) 3.132 ? . 4_665 H(21) H(10) 2.617 ? . . H(21) H(11) 2.636 ? . . H(21) H(12) 2.787 ? . 3_455 H(21) H(18) 3.510 ? . 4_655 H(21) H(20) 2.880 ? . 4_655 H(21) H(22) 1.551 ? . . H(21) H(23) 1.551 ? . . H(22) O(4) 3.070 ? . 4_655 H(22) C(6) 3.579 ? . 4_655 H(22) C(8) 3.182 ? . . H(22) C(11) 2.846 ? . . H(22) C(12) 2.033 ? . . H(22) C(14) 3.456 ? . 3_455 H(22) C(16) 3.145 ? . . H(22) H(4) 3.179 ? . 4_655 H(22) H(10) 3.562 ? . . H(22) H(12) 2.713 ? . 3_455 H(22) H(14) 3.404 ? . 3_455 H(22) H(18) 2.585 ? . . H(22) H(21) 1.551 ? . . H(22) H(23) 1.551 ? . . H(23) Rh(1) 3.308 ? . . H(23) S(2) 3.213 ? . . H(23) C(8) 3.245 ? . . H(23) C(11) 2.894 ? . . H(23) C(12) 2.031 ? . . H(23) C(16) 3.201 ? . . H(23) H(6) 2.922 ? . 4_665 H(23) H(10) 3.341 ? . 4_654 H(23) H(12) 2.950 ? . 3_455 H(23) H(16) 3.414 ? . 3_455 H(23) H(17) 3.102 ? . 3_455 H(23) H(18) 2.653 ? . . H(23) H(21) 1.551 ? . . H(23) H(22) 1.551 ? . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_(C5Me5)Rh(CHSiMe3)(dcmedt).cif' #============================================================================== data___(C5Me5)Rh(CHSiMe3)(dcmedt) _database_code_depnum_ccdc_archive 'CCDC 788005' #TrackingRef 'CIF_(C5Me5)Rh(CHSiMe3)(dcmedt).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H31 O4 Rh S2 Si ' _chemical_formula_moiety 'C20 H31 O4 Rh S2 Si ' _chemical_formula_weight 530.57 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 10.878(3) _cell_length_b 11.082(4) _cell_length_c 11.385(4) _cell_angle_alpha 89.724(13) _cell_angle_beta 70.507(10) _cell_angle_gamma 67.135(10) _cell_volume 1179.7(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3136 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.494 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 548.00 _exptl_absorpt_coefficient_mu 0.972 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.748 _exptl_absorpt_correction_T_max 0.930 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 9222 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.956 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5181 _reflns_number_gt 4072 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0542 _refine_ls_wR_factor_ref 0.1285 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4101 _refine_ls_number_parameters 284 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 2.4000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.12 _refine_diff_density_min -0.91 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Si Si 0.082 0.070 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.27998(4) 0.14198(4) 0.83728(4) 0.03736(11) Uani 1.00 1 d . . . S(1) S 0.49072(14) 0.07979(13) 0.66599(14) 0.0424(3) Uani 1.00 1 d . . . S(2) S 0.31101(15) 0.32980(14) 0.88127(14) 0.0429(3) Uani 1.00 1 d . . . Si(1) Si 0.26115(17) 0.32331(16) 0.57797(16) 0.0458(4) Uani 1.00 1 d . . . O(1) O 0.7766(5) 0.0578(5) 0.5277(5) 0.0908(18) Uani 1.00 1 d . . . O(2) O 0.7452(4) 0.2594(4) 0.5895(4) 0.0667(14) Uani 1.00 1 d . . . O(3) O 0.4682(5) 0.5215(4) 0.7681(5) 0.0805(19) Uani 1.00 1 d . . . O(4) O 0.6175(4) 0.3779(4) 0.8447(4) 0.0578(13) Uani 1.00 1 d . . . C(1) C 0.5585(5) 0.1960(5) 0.6855(5) 0.0412(14) Uani 1.00 1 d . . . C(2) C 0.4759(5) 0.3035(4) 0.7770(5) 0.0383(14) Uani 1.00 1 d . . . C(3) C 0.7026(6) 0.1637(5) 0.5957(6) 0.0492(16) Uani 1.00 1 d . . . C(4) C 0.8880(7) 0.2295(8) 0.5048(8) 0.086(2) Uani 1.00 1 d . . . C(5) C 0.5199(6) 0.4139(5) 0.7939(5) 0.0441(15) Uani 1.00 1 d . . . C(6) C 0.6666(8) 0.4790(7) 0.8618(8) 0.081(2) Uani 1.00 1 d . . . C(7) C 0.3262(5) 0.1669(5) 0.6449(4) 0.0405(14) Uani 1.00 1 d . . . C(8) C 0.0772(8) 0.4295(7) 0.6843(7) 0.085(2) Uani 1.00 1 d . . . C(9) C 0.2457(8) 0.2735(7) 0.4291(7) 0.075(2) Uani 1.00 1 d . . . C(10) C 0.3738(8) 0.4171(7) 0.5391(7) 0.077(2) Uani 1.00 1 d . . . C(11) C 0.0977(6) 0.0892(6) 0.8802(6) 0.0520(18) Uani 1.00 1 d . . . C(12) C 0.0789(5) 0.1753(6) 0.9830(5) 0.0515(16) Uani 1.00 1 d . . . C(13) C 0.1887(7) 0.1049(7) 1.0316(5) 0.057(2) Uani 1.00 1 d . . . C(14) C 0.2772(6) -0.0176(6) 0.9560(6) 0.0545(19) Uani 1.00 1 d . . . C(15) C 0.2236(6) -0.0267(5) 0.8589(6) 0.0523(18) Uani 1.00 1 d . . . C(16) C 0.0021(7) 0.1131(8) 0.8064(7) 0.079(2) Uani 1.00 1 d . . . C(17) C -0.0434(8) 0.3075(7) 1.0372(8) 0.095(2) Uani 1.00 1 d . . . C(18) C 0.1989(10) 0.1551(10) 1.1493(7) 0.102(3) Uani 1.00 1 d . . . C(19) C 0.4052(8) -0.1265(8) 0.9734(9) 0.104(3) Uani 1.00 1 d . . . C(20) C 0.2833(9) -0.1438(7) 0.7596(8) 0.087(2) Uani 1.00 1 d . . . H(1) H 0.9541 0.1951 0.5465 0.099 Uiso 1.00 1 c R . . H(2) H 0.8928 0.3079 0.4736 0.099 Uiso 1.00 1 c R . . H(3) H 0.9109 0.1657 0.4366 0.099 Uiso 1.00 1 c R . . H(4) H 0.7456 0.4701 0.7883 0.106 Uiso 1.00 1 c R . . H(5) H 0.6954 0.4691 0.9327 0.106 Uiso 1.00 1 c R . . H(6) H 0.5915 0.5640 0.8739 0.106 Uiso 1.00 1 c R . . H(7) H 0.3070 0.1039 0.6062 0.050 Uiso 1.00 1 c R . . H(8) H 0.0104 0.4121 0.6587 0.087 Uiso 1.00 1 c R . . H(9) H 0.0613 0.5199 0.6807 0.087 Uiso 1.00 1 c R . . H(10) H 0.0657 0.4115 0.7680 0.087 Uiso 1.00 1 c R . . H(11) H 0.3342 0.2522 0.3617 0.093 Uiso 1.00 1 c R . . H(12) H 0.1722 0.3439 0.4122 0.093 Uiso 1.00 1 c R . . H(13) H 0.2239 0.1981 0.4374 0.093 Uiso 1.00 1 c R . . H(14) H 0.3474 0.4780 0.6107 0.107 Uiso 1.00 1 c R . . H(15) H 0.3603 0.4640 0.4711 0.107 Uiso 1.00 1 c R . . H(16) H 0.4715 0.3577 0.5159 0.107 Uiso 1.00 1 c R . . H(17) H -0.0759 0.1970 0.8391 0.106 Uiso 1.00 1 c R . . H(18) H -0.0331 0.0462 0.8126 0.106 Uiso 1.00 1 c R . . H(19) H 0.0541 0.1125 0.7206 0.106 Uiso 1.00 1 c R . . H(20) H -0.0336 0.3442 1.1070 0.096 Uiso 1.00 1 c R . . H(21) H -0.1315 0.2985 1.0638 0.096 Uiso 1.00 1 c R . . H(22) H -0.0417 0.3644 0.9744 0.096 Uiso 1.00 1 c R . . H(23) H 0.2820 0.0947 1.1620 0.133 Uiso 1.00 1 c R . . H(24) H 0.1164 0.1643 1.2192 0.133 Uiso 1.00 1 c R . . H(25) H 0.2034 0.2388 1.1412 0.133 Uiso 1.00 1 c R . . H(26) H 0.4402 -0.2010 0.9117 0.132 Uiso 1.00 1 c R . . H(27) H 0.3761 -0.1507 1.0550 0.132 Uiso 1.00 1 c R . . H(28) H 0.4785 -0.0969 0.9642 0.132 Uiso 1.00 1 c R . . H(29) H 0.2247 -0.1270 0.7102 0.101 Uiso 1.00 1 c R . . H(30) H 0.2856 -0.2207 0.7978 0.101 Uiso 1.00 1 c R . . H(31) H 0.3775 -0.1573 0.7073 0.101 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.0356(2) 0.0356(2) 0.0400(2) -0.01707(18) -0.00965(18) 0.00908(17) S(1) 0.0371(6) 0.0339(6) 0.0467(8) -0.0134(5) -0.0052(6) 0.0011(5) S(2) 0.0441(7) 0.0413(7) 0.0408(7) -0.0214(6) -0.0076(6) -0.0002(5) Si(1) 0.0454(8) 0.0495(9) 0.0442(9) -0.0209(7) -0.0166(7) 0.0143(7) O(1) 0.055(2) 0.071(3) 0.109(4) -0.026(2) 0.016(2) -0.017(3) O(2) 0.052(2) 0.067(3) 0.069(3) -0.035(2) 0.004(2) 0.002(2) O(3) 0.102(4) 0.050(2) 0.131(5) -0.043(2) -0.077(3) 0.036(3) O(4) 0.058(2) 0.056(2) 0.075(3) -0.030(2) -0.035(2) 0.008(2) C(1) 0.037(2) 0.042(2) 0.048(3) -0.019(2) -0.014(2) 0.011(2) C(2) 0.040(2) 0.034(2) 0.048(3) -0.018(2) -0.021(2) 0.011(2) C(3) 0.038(2) 0.044(3) 0.056(3) -0.014(2) -0.010(2) 0.001(2) C(4) 0.050(3) 0.102(6) 0.095(6) -0.045(4) 0.002(3) 0.006(4) C(5) 0.048(3) 0.045(3) 0.046(3) -0.025(2) -0.018(2) 0.010(2) C(6) 0.073(5) 0.081(5) 0.110(6) -0.044(4) -0.045(5) -0.002(4) C(7) 0.044(2) 0.045(3) 0.035(2) -0.022(2) -0.015(2) 0.008(2) C(8) 0.077(5) 0.066(4) 0.075(5) -0.005(3) -0.014(4) 0.015(4) C(9) 0.089(5) 0.075(5) 0.069(4) -0.029(4) -0.044(4) 0.018(3) C(10) 0.086(5) 0.088(5) 0.095(6) -0.054(4) -0.056(4) 0.057(4) C(11) 0.049(3) 0.063(3) 0.059(3) -0.040(3) -0.018(2) 0.025(3) C(12) 0.039(2) 0.054(3) 0.049(3) -0.023(2) 0.005(2) 0.012(2) C(13) 0.069(4) 0.077(4) 0.035(3) -0.045(3) -0.012(3) 0.019(3) C(14) 0.057(3) 0.058(3) 0.058(3) -0.034(3) -0.020(3) 0.034(3) C(15) 0.058(3) 0.033(2) 0.073(4) -0.030(2) -0.020(3) 0.020(2) C(16) 0.070(4) 0.105(6) 0.090(5) -0.057(4) -0.039(4) 0.029(4) C(17) 0.068(4) 0.081(5) 0.091(6) -0.023(4) 0.018(4) -0.006(4) C(18) 0.121(7) 0.165(9) 0.046(4) -0.095(7) -0.020(4) 0.016(5) C(19) 0.086(5) 0.098(6) 0.146(9) -0.042(4) -0.059(6) 0.082(6) C(20) 0.104(6) 0.053(4) 0.096(6) -0.045(4) -0.011(5) -0.000(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh(1) S(1) 2.3098(12) yes . . Rh(1) S(2) 2.3164(18) yes . . Rh(1) C(7) 2.119(5) yes . . Rh(1) C(11) 2.183(7) yes . . Rh(1) C(12) 2.152(5) yes . . Rh(1) C(13) 2.212(6) yes . . Rh(1) C(14) 2.224(7) yes . . Rh(1) C(15) 2.171(7) yes . . S(1) C(1) 1.761(7) yes . . S(1) C(7) 1.770(6) yes . . S(2) C(2) 1.700(5) yes . . Si(1) C(7) 1.866(5) yes . . Si(1) C(8) 1.849(6) yes . . Si(1) C(9) 1.865(9) yes . . Si(1) C(10) 1.844(10) yes . . O(1) C(3) 1.217(7) yes . . O(2) C(3) 1.306(9) yes . . O(2) C(4) 1.434(8) yes . . O(3) C(5) 1.187(7) yes . . O(4) C(5) 1.304(9) yes . . O(4) C(6) 1.454(11) yes . . C(1) C(2) 1.366(6) yes . . C(1) C(3) 1.458(7) yes . . C(2) C(5) 1.511(9) yes . . C(11) C(12) 1.421(10) yes . . C(11) C(15) 1.414(7) yes . . C(11) C(16) 1.492(12) yes . . C(12) C(13) 1.433(9) yes . . C(12) C(17) 1.498(8) yes . . C(13) C(14) 1.397(8) yes . . C(13) C(18) 1.507(12) yes . . C(14) C(15) 1.432(11) yes . . C(14) C(19) 1.519(10) yes . . C(15) C(20) 1.501(10) yes . . C(4) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(7) 0.950 no . . C(8) H(8) 0.950 no . . C(8) H(9) 0.950 no . . C(8) H(10) 0.950 no . . C(9) H(11) 0.950 no . . C(9) H(12) 0.950 no . . C(9) H(13) 0.950 no . . C(10) H(14) 0.950 no . . C(10) H(15) 0.950 no . . C(10) H(16) 0.950 no . . C(16) H(17) 0.950 no . . C(16) H(18) 0.950 no . . C(16) H(19) 0.950 no . . C(17) H(20) 0.950 no . . C(17) H(21) 0.950 no . . C(17) H(22) 0.950 no . . C(18) H(23) 0.950 no . . C(18) H(24) 0.950 no . . C(18) H(25) 0.950 no . . C(19) H(26) 0.950 no . . C(19) H(27) 0.950 no . . C(19) H(28) 0.950 no . . C(20) H(29) 0.950 no . . C(20) H(30) 0.950 no . . C(20) H(31) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Rh(1) S(2) 87.12(5) yes . . . S(1) Rh(1) C(7) 46.87(15) yes . . . S(1) Rh(1) C(11) 132.69(17) yes . . . S(1) Rh(1) C(12) 170.8(2) yes . . . S(1) Rh(1) C(13) 142.86(17) yes . . . S(1) Rh(1) C(14) 112.76(13) yes . . . S(1) Rh(1) C(15) 107.32(14) yes . . . S(2) Rh(1) C(7) 91.11(18) yes . . . S(2) Rh(1) C(11) 135.31(15) yes . . . S(2) Rh(1) C(12) 101.83(19) yes . . . S(2) Rh(1) C(13) 99.4(2) yes . . . S(2) Rh(1) C(14) 127.2(2) yes . . . S(2) Rh(1) C(15) 162.30(18) yes . . . C(7) Rh(1) C(11) 102.7(2) yes . . . C(7) Rh(1) C(12) 129.8(2) yes . . . C(7) Rh(1) C(13) 165.6(3) yes . . . C(7) Rh(1) C(14) 138.7(2) yes . . . C(7) Rh(1) C(15) 106.2(2) yes . . . C(11) Rh(1) C(12) 38.3(2) yes . . . C(11) Rh(1) C(13) 62.9(3) yes . . . C(11) Rh(1) C(14) 62.8(2) yes . . . C(11) Rh(1) C(15) 37.9(2) yes . . . C(12) Rh(1) C(13) 38.3(2) yes . . . C(12) Rh(1) C(14) 63.4(2) yes . . . C(12) Rh(1) C(15) 64.3(2) yes . . . C(13) Rh(1) C(14) 36.7(2) yes . . . C(13) Rh(1) C(15) 62.9(2) yes . . . C(14) Rh(1) C(15) 38.0(3) yes . . . Rh(1) S(1) C(1) 104.19(15) yes . . . Rh(1) S(1) C(7) 60.90(16) yes . . . C(1) S(1) C(7) 107.6(2) yes . . . Rh(1) S(2) C(2) 104.3(2) yes . . . C(7) Si(1) C(8) 108.4(3) yes . . . C(7) Si(1) C(9) 105.4(3) yes . . . C(7) Si(1) C(10) 117.7(3) yes . . . C(8) Si(1) C(9) 106.2(4) yes . . . C(8) Si(1) C(10) 110.9(3) yes . . . C(9) Si(1) C(10) 107.5(4) yes . . . C(3) O(2) C(4) 116.2(5) yes . . . C(5) O(4) C(6) 114.5(5) yes . . . S(1) C(1) C(2) 119.7(4) yes . . . S(1) C(1) C(3) 113.1(4) yes . . . C(2) C(1) C(3) 127.2(6) yes . . . S(2) C(2) C(1) 123.8(5) yes . . . S(2) C(2) C(5) 112.7(3) yes . . . C(1) C(2) C(5) 123.5(4) yes . . . O(1) C(3) O(2) 121.8(5) yes . . . O(1) C(3) C(1) 123.3(6) yes . . . O(2) C(3) C(1) 114.8(4) yes . . . O(3) C(5) O(4) 124.3(7) yes . . . O(3) C(5) C(2) 124.0(7) yes . . . O(4) C(5) C(2) 111.6(5) yes . . . Rh(1) C(7) S(1) 72.2(2) yes . . . Rh(1) C(7) Si(1) 127.8(2) yes . . . S(1) C(7) Si(1) 130.8(3) yes . . . Rh(1) C(11) C(12) 69.7(4) yes . . . Rh(1) C(11) C(15) 70.6(4) yes . . . Rh(1) C(11) C(16) 126.1(5) yes . . . C(12) C(11) C(15) 108.5(6) yes . . . C(12) C(11) C(16) 127.0(5) yes . . . C(15) C(11) C(16) 124.5(6) yes . . . Rh(1) C(12) C(11) 72.0(3) yes . . . Rh(1) C(12) C(13) 73.1(3) yes . . . Rh(1) C(12) C(17) 125.3(5) yes . . . C(11) C(12) C(13) 106.9(5) yes . . . C(11) C(12) C(17) 125.3(6) yes . . . C(13) C(12) C(17) 127.5(6) yes . . . Rh(1) C(13) C(12) 68.6(3) yes . . . Rh(1) C(13) C(14) 72.1(3) yes . . . Rh(1) C(13) C(18) 127.6(6) yes . . . C(12) C(13) C(14) 108.8(6) yes . . . C(12) C(13) C(18) 124.2(5) yes . . . C(14) C(13) C(18) 126.9(6) yes . . . Rh(1) C(14) C(13) 71.2(4) yes . . . Rh(1) C(14) C(15) 69.0(3) yes . . . Rh(1) C(14) C(19) 127.0(5) yes . . . C(13) C(14) C(15) 107.9(5) yes . . . C(13) C(14) C(19) 127.4(7) yes . . . C(15) C(14) C(19) 124.6(6) yes . . . Rh(1) C(15) C(11) 71.5(4) yes . . . Rh(1) C(15) C(14) 73.0(4) yes . . . Rh(1) C(15) C(20) 125.3(5) yes . . . C(11) C(15) C(14) 107.7(5) yes . . . C(11) C(15) C(20) 126.3(7) yes . . . C(14) C(15) C(20) 125.8(5) yes . . . O(2) C(4) H(1) 110.6 no . . . O(2) C(4) H(2) 109.3 no . . . O(2) C(4) H(3) 108.6 no . . . H(1) C(4) H(2) 109.5 no . . . H(1) C(4) H(3) 109.5 no . . . H(2) C(4) H(3) 109.5 no . . . O(4) C(6) H(4) 108.6 no . . . O(4) C(6) H(5) 110.4 no . . . O(4) C(6) H(6) 109.4 no . . . H(4) C(6) H(5) 109.5 no . . . H(4) C(6) H(6) 109.5 no . . . H(5) C(6) H(6) 109.5 no . . . Rh(1) C(7) H(7) 107.2 no . . . S(1) C(7) H(7) 107.0 no . . . Si(1) C(7) H(7) 107.0 no . . . Si(1) C(8) H(8) 109.6 no . . . Si(1) C(8) H(9) 109.3 no . . . Si(1) C(8) H(10) 109.4 no . . . H(8) C(8) H(9) 109.5 no . . . H(8) C(8) H(10) 109.5 no . . . H(9) C(8) H(10) 109.5 no . . . Si(1) C(9) H(11) 109.1 no . . . Si(1) C(9) H(12) 110.1 no . . . Si(1) C(9) H(13) 109.2 no . . . H(11) C(9) H(12) 109.5 no . . . H(11) C(9) H(13) 109.5 no . . . H(12) C(9) H(13) 109.5 no . . . Si(1) C(10) H(14) 109.1 no . . . Si(1) C(10) H(15) 109.8 no . . . Si(1) C(10) H(16) 109.6 no . . . H(14) C(10) H(15) 109.5 no . . . H(14) C(10) H(16) 109.5 no . . . H(15) C(10) H(16) 109.5 no . . . C(11) C(16) H(17) 108.8 no . . . C(11) C(16) H(18) 110.1 no . . . C(11) C(16) H(19) 109.4 no . . . H(17) C(16) H(18) 109.5 no . . . H(17) C(16) H(19) 109.5 no . . . H(18) C(16) H(19) 109.5 no . . . C(12) C(17) H(20) 109.3 no . . . C(12) C(17) H(21) 110.2 no . . . C(12) C(17) H(22) 108.9 no . . . H(20) C(17) H(21) 109.5 no . . . H(20) C(17) H(22) 109.5 no . . . H(21) C(17) H(22) 109.5 no . . . C(13) C(18) H(23) 110.1 no . . . C(13) C(18) H(24) 109.0 no . . . C(13) C(18) H(25) 109.3 no . . . H(23) C(18) H(24) 109.5 no . . . H(23) C(18) H(25) 109.5 no . . . H(24) C(18) H(25) 109.5 no . . . C(14) C(19) H(26) 108.8 no . . . C(14) C(19) H(27) 109.2 no . . . C(14) C(19) H(28) 110.4 no . . . H(26) C(19) H(27) 109.5 no . . . H(26) C(19) H(28) 109.5 no . . . H(27) C(19) H(28) 109.5 no . . . C(15) C(20) H(29) 109.2 no . . . C(15) C(20) H(30) 110.1 no . . . C(15) C(20) H(31) 109.1 no . . . H(29) C(20) H(30) 109.5 no . . . H(29) C(20) H(31) 109.5 no . . . H(30) C(20) H(31) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Rh(1) S(2) C(2) -7.0(2) ? . . . . S(2) Rh(1) S(1) C(1) 8.3(2) ? . . . . S(2) Rh(1) S(1) C(7) -94.2(2) ? . . . . S(1) Rh(1) C(7) Si(1) -128.3(5) ? . . . . C(7) Rh(1) S(1) C(1) 102.5(3) ? . . . . S(1) Rh(1) C(11) C(12) 177.5(2) ? . . . . S(1) Rh(1) C(11) C(15) 58.3(4) ? . . . . S(1) Rh(1) C(11) C(16) -60.8(5) ? . . . . C(11) Rh(1) S(1) C(1) 165.5(3) ? . . . . C(11) Rh(1) S(1) C(7) 63.0(3) ? . . . . S(1) Rh(1) C(12) C(11) -11.4(13) ? . . . . S(1) Rh(1) C(12) C(13) 103.2(11) ? . . . . S(1) Rh(1) C(12) C(17) -132.5(9) ? . . . . C(12) Rh(1) S(1) C(1) 175.1(11) ? . . . . C(12) Rh(1) S(1) C(7) 72.6(11) ? . . . . S(1) Rh(1) C(13) C(12) -165.1(3) ? . . . . S(1) Rh(1) C(13) C(14) -45.7(6) ? . . . . S(1) Rh(1) C(13) C(18) 77.5(6) ? . . . . C(13) Rh(1) S(1) C(1) -93.5(4) ? . . . . C(13) Rh(1) S(1) C(7) 164.0(4) ? . . . . S(1) Rh(1) C(14) C(13) 152.1(4) ? . . . . S(1) Rh(1) C(14) C(15) -89.3(3) ? . . . . S(1) Rh(1) C(14) C(19) 28.9(8) ? . . . . C(14) Rh(1) S(1) C(1) -121.2(3) ? . . . . C(14) Rh(1) S(1) C(7) 136.3(3) ? . . . . S(1) Rh(1) C(15) C(11) -139.1(3) ? . . . . S(1) Rh(1) C(15) C(14) 105.0(2) ? . . . . S(1) Rh(1) C(15) C(20) -17.2(7) ? . . . . C(15) Rh(1) S(1) C(1) -161.3(3) ? . . . . C(15) Rh(1) S(1) C(7) 96.2(3) ? . . . . S(2) Rh(1) C(7) S(1) 85.02(17) ? . . . . S(2) Rh(1) C(7) Si(1) -43.2(4) ? . . . . C(7) Rh(1) S(2) C(2) -53.7(2) ? . . . . S(2) Rh(1) C(11) C(12) -35.8(4) ? . . . . S(2) Rh(1) C(11) C(15) -155.1(3) ? . . . . S(2) Rh(1) C(11) C(16) 85.8(5) ? . . . . C(11) Rh(1) S(2) C(2) -163.1(3) ? . . . . S(2) Rh(1) C(12) C(11) 155.1(3) ? . . . . S(2) Rh(1) C(12) C(13) -90.2(4) ? . . . . S(2) Rh(1) C(12) C(17) 34.1(7) ? . . . . C(12) Rh(1) S(2) C(2) 175.1(2) ? . . . . S(2) Rh(1) C(13) C(12) 97.2(4) ? . . . . S(2) Rh(1) C(13) C(14) -143.4(4) ? . . . . S(2) Rh(1) C(13) C(18) -20.2(6) ? . . . . C(13) Rh(1) S(2) C(2) 136.2(2) ? . . . . S(2) Rh(1) C(14) C(13) 47.6(5) ? . . . . S(2) Rh(1) C(14) C(15) 166.2(2) ? . . . . S(2) Rh(1) C(14) C(19) -75.5(7) ? . . . . C(14) Rh(1) S(2) C(2) 109.6(2) ? . . . . S(2) Rh(1) C(15) C(11) 77.3(7) ? . . . . S(2) Rh(1) C(15) C(14) -38.6(7) ? . . . . S(2) Rh(1) C(15) C(20) -160.8(5) ? . . . . C(15) Rh(1) S(2) C(2) 138.4(6) ? . . . . C(7) Rh(1) C(11) C(12) -140.7(3) ? . . . . C(7) Rh(1) C(11) C(15) 100.1(4) ? . . . . C(7) Rh(1) C(11) C(16) -19.0(5) ? . . . . C(11) Rh(1) C(7) S(1) -137.8(2) ? . . . . C(11) Rh(1) C(7) Si(1) 93.9(4) ? . . . . C(7) Rh(1) C(12) C(11) 53.6(4) ? . . . . C(7) Rh(1) C(12) C(13) 168.2(4) ? . . . . C(7) Rh(1) C(12) C(17) -67.4(8) ? . . . . C(12) Rh(1) C(7) S(1) -168.6(2) ? . . . . C(12) Rh(1) C(7) Si(1) 63.2(5) ? . . . . C(7) Rh(1) C(13) C(12) -39.0(10) ? . . . . C(7) Rh(1) C(13) C(14) 80.4(9) ? . . . . C(7) Rh(1) C(13) C(18) -156.4(7) ? . . . . C(13) Rh(1) C(7) S(1) -138.0(7) ? . . . . C(13) Rh(1) C(7) Si(1) 93.7(9) ? . . . . C(7) Rh(1) C(14) C(13) -158.2(4) ? . . . . C(7) Rh(1) C(14) C(15) -39.5(4) ? . . . . C(7) Rh(1) C(14) C(19) 78.7(8) ? . . . . C(14) Rh(1) C(7) S(1) -74.7(4) ? . . . . C(14) Rh(1) C(7) Si(1) 157.0(3) ? . . . . C(7) Rh(1) C(15) C(11) -90.0(4) ? . . . . C(7) Rh(1) C(15) C(14) 154.1(2) ? . . . . C(7) Rh(1) C(15) C(20) 31.8(7) ? . . . . C(15) Rh(1) C(7) S(1) -98.8(2) ? . . . . C(15) Rh(1) C(7) Si(1) 132.9(4) ? . . . . C(11) Rh(1) C(12) C(13) 114.7(5) ? . . . . C(11) Rh(1) C(12) C(17) -121.0(8) ? . . . . C(12) Rh(1) C(11) C(15) -119.2(5) ? . . . . C(12) Rh(1) C(11) C(16) 121.6(6) ? . . . . C(11) Rh(1) C(13) C(12) -39.2(4) ? . . . . C(11) Rh(1) C(13) C(14) 80.1(5) ? . . . . C(11) Rh(1) C(13) C(18) -156.6(6) ? . . . . C(13) Rh(1) C(11) C(12) 39.3(3) ? . . . . C(13) Rh(1) C(11) C(15) -80.0(4) ? . . . . C(13) Rh(1) C(11) C(16) 160.9(5) ? . . . . C(11) Rh(1) C(14) C(13) -80.3(4) ? . . . . C(11) Rh(1) C(14) C(15) 38.4(3) ? . . . . C(11) Rh(1) C(14) C(19) 156.6(8) ? . . . . C(14) Rh(1) C(11) C(12) 80.7(4) ? . . . . C(14) Rh(1) C(11) C(15) -38.5(4) ? . . . . C(14) Rh(1) C(11) C(16) -157.6(5) ? . . . . C(11) Rh(1) C(15) C(14) -115.9(5) ? . . . . C(11) Rh(1) C(15) C(20) 121.8(8) ? . . . . C(15) Rh(1) C(11) C(12) 119.2(5) ? . . . . C(15) Rh(1) C(11) C(16) -119.1(7) ? . . . . C(12) Rh(1) C(13) C(14) 119.4(7) ? . . . . C(12) Rh(1) C(13) C(18) -117.4(7) ? . . . . C(13) Rh(1) C(12) C(11) -114.7(5) ? . . . . C(13) Rh(1) C(12) C(17) 124.3(9) ? . . . . C(12) Rh(1) C(14) C(13) -37.2(4) ? . . . . C(12) Rh(1) C(14) C(15) 81.5(3) ? . . . . C(12) Rh(1) C(14) C(19) -160.3(8) ? . . . . C(14) Rh(1) C(12) C(11) -79.0(4) ? . . . . C(14) Rh(1) C(12) C(13) 35.6(4) ? . . . . C(14) Rh(1) C(12) C(17) 160.0(8) ? . . . . C(12) Rh(1) C(15) C(11) 36.9(4) ? . . . . C(12) Rh(1) C(15) C(14) -79.1(3) ? . . . . C(12) Rh(1) C(15) C(20) 158.7(7) ? . . . . C(15) Rh(1) C(12) C(11) -36.5(3) ? . . . . C(15) Rh(1) C(12) C(13) 78.2(4) ? . . . . C(15) Rh(1) C(12) C(17) -157.5(8) ? . . . . C(13) Rh(1) C(14) C(15) 118.7(5) ? . . . . C(13) Rh(1) C(14) C(19) -123.1(10) ? . . . . C(14) Rh(1) C(13) C(12) -119.4(7) ? . . . . C(14) Rh(1) C(13) C(18) 123.2(8) ? . . . . C(13) Rh(1) C(15) C(11) 79.8(4) ? . . . . C(13) Rh(1) C(15) C(14) -36.1(3) ? . . . . C(13) Rh(1) C(15) C(20) -158.3(7) ? . . . . C(15) Rh(1) C(13) C(12) -82.0(4) ? . . . . C(15) Rh(1) C(13) C(14) 37.4(4) ? . . . . C(15) Rh(1) C(13) C(18) 160.6(6) ? . . . . C(14) Rh(1) C(15) C(11) 115.9(5) ? . . . . C(14) Rh(1) C(15) C(20) -122.2(7) ? . . . . C(15) Rh(1) C(14) C(13) -118.7(5) ? . . . . C(15) Rh(1) C(14) C(19) 118.2(7) ? . . . . Rh(1) S(1) C(1) C(2) -8.9(5) ? . . . . Rh(1) S(1) C(1) C(3) 172.0(4) ? . . . . Rh(1) S(1) C(7) Si(1) 125.0(4) ? . . . . C(1) S(1) C(7) Rh(1) -96.8(2) ? . . . . C(1) S(1) C(7) Si(1) 28.2(4) ? . . . . C(7) S(1) C(1) C(2) 54.6(5) ? . . . . C(7) S(1) C(1) C(3) -124.4(4) ? . . . . Rh(1) S(2) C(2) C(1) 4.0(5) ? . . . . Rh(1) S(2) C(2) C(5) -177.6(3) ? . . . . C(8) Si(1) C(7) Rh(1) -34.5(6) ? . . . . C(8) Si(1) C(7) S(1) -133.6(4) ? . . . . C(9) Si(1) C(7) Rh(1) -147.9(4) ? . . . . C(9) Si(1) C(7) S(1) 113.0(4) ? . . . . C(10) Si(1) C(7) Rh(1) 92.4(4) ? . . . . C(10) Si(1) C(7) S(1) -6.8(5) ? . . . . C(4) O(2) C(3) O(1) -4.4(10) ? . . . . C(4) O(2) C(3) C(1) 178.2(6) ? . . . . C(6) O(4) C(5) O(3) -3.4(7) ? . . . . C(6) O(4) C(5) C(2) 179.0(4) ? . . . . S(1) C(1) C(2) S(2) 3.5(7) ? . . . . S(1) C(1) C(2) C(5) -174.8(4) ? . . . . S(1) C(1) C(3) O(1) -10.8(9) ? . . . . S(1) C(1) C(3) O(2) 166.6(5) ? . . . . C(2) C(1) C(3) O(1) 170.2(7) ? . . . . C(2) C(1) C(3) O(2) -12.4(10) ? . . . . C(3) C(1) C(2) S(2) -177.6(5) ? . . . . C(3) C(1) C(2) C(5) 4.1(10) ? . . . . S(2) C(2) C(5) O(3) -70.8(6) ? . . . . S(2) C(2) C(5) O(4) 106.8(4) ? . . . . C(1) C(2) C(5) O(3) 107.6(7) ? . . . . C(1) C(2) C(5) O(4) -74.8(7) ? . . . . Rh(1) C(11) C(12) C(13) -65.3(4) ? . . . . Rh(1) C(11) C(12) C(17) 121.0(7) ? . . . . Rh(1) C(11) C(15) C(14) 64.5(5) ? . . . . Rh(1) C(11) C(15) C(20) -120.7(7) ? . . . . C(12) C(11) C(15) Rh(1) -59.6(5) ? . . . . C(12) C(11) C(15) C(14) 4.9(8) ? . . . . C(12) C(11) C(15) C(20) 179.7(6) ? . . . . C(15) C(11) C(12) Rh(1) 60.2(4) ? . . . . C(15) C(11) C(12) C(13) -5.1(7) ? . . . . C(15) C(11) C(12) C(17) -178.8(6) ? . . . . C(16) C(11) C(12) Rh(1) -120.5(7) ? . . . . C(16) C(11) C(12) C(13) 174.2(7) ? . . . . C(16) C(11) C(12) C(17) 0.5(11) ? . . . . C(16) C(11) C(15) Rh(1) 121.0(7) ? . . . . C(16) C(11) C(15) C(14) -174.4(7) ? . . . . C(16) C(11) C(15) C(20) 0.4(11) ? . . . . Rh(1) C(12) C(13) C(14) -61.2(5) ? . . . . Rh(1) C(12) C(13) C(18) 121.7(8) ? . . . . C(11) C(12) C(13) Rh(1) 64.6(4) ? . . . . C(11) C(12) C(13) C(14) 3.4(8) ? . . . . C(11) C(12) C(13) C(18) -173.7(7) ? . . . . C(17) C(12) C(13) Rh(1) -121.8(7) ? . . . . C(17) C(12) C(13) C(14) 177.0(7) ? . . . . C(17) C(12) C(13) C(18) -0.1(10) ? . . . . Rh(1) C(13) C(14) C(15) -59.4(5) ? . . . . Rh(1) C(13) C(14) C(19) 122.7(8) ? . . . . C(12) C(13) C(14) Rh(1) 59.0(5) ? . . . . C(12) C(13) C(14) C(15) -0.5(8) ? . . . . C(12) C(13) C(14) C(19) -178.3(7) ? . . . . C(18) C(13) C(14) Rh(1) -124.0(9) ? . . . . C(18) C(13) C(14) C(15) 176.5(8) ? . . . . C(18) C(13) C(14) C(19) -1.3(13) ? . . . . Rh(1) C(14) C(15) C(11) -63.5(4) ? . . . . Rh(1) C(14) C(15) C(20) 121.6(7) ? . . . . C(13) C(14) C(15) Rh(1) 60.8(5) ? . . . . C(13) C(14) C(15) C(11) -2.7(8) ? . . . . C(13) C(14) C(15) C(20) -177.6(7) ? . . . . C(19) C(14) C(15) Rh(1) -121.2(7) ? . . . . C(19) C(14) C(15) C(11) 175.2(7) ? . . . . C(19) C(14) C(15) C(20) 0.4(10) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) C(20) 3.597(11) ? . 2_656 O(3) C(10) 3.539(10) ? . 2_666 O(3) C(20) 3.484(8) ? . 1_565 O(4) C(6) 3.547(7) ? . 2_667 O(4) C(19) 3.500(11) ? . 2_657 C(6) O(4) 3.547(7) ? . 2_667 C(10) O(3) 3.539(10) ? . 2_666 C(19) O(4) 3.500(11) ? . 2_657 C(20) O(1) 3.597(11) ? . 2_656 C(20) O(3) 3.484(8) ? . 1_545 S(1) H(7) 3.259 ? . 2_656 S(1) H(11) 3.381 ? . 2_656 S(1) H(13) 3.267 ? . 2_656 S(2) H(5) 3.047 ? . 2_667 S(2) H(22) 3.449 ? . 2_567 S(2) H(27) 3.526 ? . 2_657 O(1) H(1) 3.023 ? . 2_756 O(1) H(3) 3.496 ? . 2_756 O(1) H(7) 2.929 ? . 2_656 O(1) H(13) 2.864 ? . 2_656 O(1) H(19) 2.970 ? . 2_656 O(1) H(29) 2.814 ? . 2_656 O(1) H(31) 3.566 ? . 2_656 O(2) H(15) 2.994 ? . 2_666 O(2) H(29) 3.583 ? . 2_656 O(3) H(5) 3.255 ? . 2_667 O(3) H(15) 2.786 ? . 2_666 O(3) H(16) 3.450 ? . 2_666 O(3) H(21) 3.276 ? . 2_567 O(3) H(26) 3.349 ? . 1_565 O(3) H(30) 2.715 ? . 1_565 O(3) H(31) 3.439 ? . 1_565 O(4) H(5) 3.268 ? . 2_667 O(4) H(6) 3.142 ? . 2_667 O(4) H(17) 3.132 ? . 1_655 O(4) H(26) 3.417 ? . 2_657 O(4) H(27) 2.746 ? . 2_657 C(1) H(27) 3.255 ? . 2_657 C(2) H(27) 3.004 ? . 2_657 C(3) H(29) 3.293 ? . 2_656 C(4) H(8) 3.553 ? . 1_655 C(4) H(9) 3.583 ? . 2_666 C(4) H(13) 3.347 ? . 1_655 C(4) H(15) 3.360 ? . 2_666 C(4) H(19) 3.478 ? . 1_655 C(4) H(24) 3.240 ? . 1_654 C(4) H(29) 3.449 ? . 2_656 C(5) H(5) 3.109 ? . 2_667 C(5) H(6) 3.543 ? . 2_667 C(5) H(15) 3.368 ? . 2_666 C(5) H(27) 3.381 ? . 2_657 C(6) H(6) 3.544 ? . 2_667 C(6) H(8) 3.459 ? . 1_655 C(6) H(17) 3.225 ? . 1_655 C(6) H(22) 3.591 ? . 1_655 C(6) H(26) 3.356 ? . 1_565 C(8) H(2) 3.478 ? . 2_666 C(8) H(4) 3.242 ? . 1_455 C(8) H(12) 3.396 ? . 2_566 C(8) H(20) 3.246 ? . 2_567 C(9) H(1) 3.450 ? . 1_455 C(9) H(2) 3.564 ? . 1_455 C(9) H(23) 3.461 ? . 1_554 C(9) H(24) 3.570 ? . 1_554 C(9) H(25) 3.501 ? . 1_554 C(9) H(31) 3.541 ? . 2_656 C(10) H(2) 3.336 ? . 2_666 C(10) H(14) 3.568 ? . 2_666 C(10) H(15) 3.585 ? . 2_666 C(10) H(16) 3.464 ? . 2_666 C(10) H(31) 3.526 ? . 2_656 C(12) H(18) 3.436 ? . 2_557 C(13) H(18) 2.998 ? . 2_557 C(14) H(18) 3.174 ? . 2_557 C(15) H(21) 3.547 ? . 2_557 C(16) H(1) 3.239 ? . 1_455 C(17) H(5) 3.313 ? . 1_455 C(17) H(30) 3.170 ? . 2_557 C(18) H(11) 3.578 ? . 1_556 C(18) H(12) 3.525 ? . 1_556 C(18) H(13) 3.430 ? . 1_556 C(18) H(18) 3.319 ? . 2_557 C(18) H(28) 3.102 ? . 2_657 C(19) H(6) 3.203 ? . 1_545 C(19) H(23) 3.392 ? . 2_657 C(19) H(28) 3.359 ? . 2_657 C(20) H(16) 3.485 ? . 2_656 C(20) H(21) 3.107 ? . 2_557 H(1) O(1) 3.023 ? . 2_756 H(1) C(9) 3.450 ? . 1_655 H(1) C(16) 3.239 ? . 1_655 H(1) H(8) 3.079 ? . 1_655 H(1) H(12) 3.358 ? . 1_655 H(1) H(13) 2.792 ? . 1_655 H(1) H(17) 3.236 ? . 1_655 H(1) H(18) 3.461 ? . 1_655 H(1) H(19) 2.568 ? . 1_655 H(1) H(24) 3.503 ? . 1_654 H(2) C(8) 3.478 ? . 2_666 H(2) C(9) 3.564 ? . 1_655 H(2) C(10) 3.336 ? . 2_666 H(2) H(8) 3.222 ? . 1_655 H(2) H(9) 2.665 ? . 2_666 H(2) H(12) 3.066 ? . 1_655 H(2) H(13) 3.198 ? . 1_655 H(2) H(14) 3.196 ? . 2_666 H(2) H(15) 2.797 ? . 2_666 H(2) H(24) 3.028 ? . 1_654 H(3) O(1) 3.496 ? . 2_756 H(3) H(13) 3.562 ? . 1_655 H(3) H(18) 3.234 ? . 2_656 H(3) H(19) 3.397 ? . 2_656 H(3) H(24) 2.721 ? . 1_654 H(3) H(29) 2.702 ? . 2_656 H(4) C(8) 3.242 ? . 1_655 H(4) H(8) 2.573 ? . 1_655 H(4) H(9) 3.501 ? . 1_655 H(4) H(10) 3.210 ? . 1_655 H(4) H(11) 3.464 ? . 2_666 H(4) H(12) 3.207 ? . 2_666 H(4) H(15) 3.490 ? . 2_666 H(4) H(17) 3.071 ? . 1_655 H(4) H(22) 3.516 ? . 1_655 H(5) S(2) 3.047 ? . 2_667 H(5) O(3) 3.255 ? . 2_667 H(5) O(4) 3.268 ? . 2_667 H(5) C(5) 3.109 ? . 2_667 H(5) C(17) 3.313 ? . 1_655 H(5) H(6) 3.319 ? . 2_667 H(5) H(17) 2.974 ? . 1_655 H(5) H(21) 2.903 ? . 1_655 H(5) H(22) 2.842 ? . 1_655 H(6) O(4) 3.142 ? . 2_667 H(6) C(5) 3.543 ? . 2_667 H(6) C(6) 3.544 ? . 2_667 H(6) C(19) 3.203 ? . 1_565 H(6) H(5) 3.319 ? . 2_667 H(6) H(6) 3.545 ? . 2_667 H(6) H(11) 3.431 ? . 2_666 H(6) H(26) 2.425 ? . 1_565 H(6) H(27) 3.289 ? . 1_565 H(6) H(28) 3.505 ? . 1_565 H(7) S(1) 3.259 ? . 2_656 H(7) O(1) 2.929 ? . 2_656 H(8) C(4) 3.553 ? . 1_455 H(8) C(6) 3.459 ? . 1_455 H(8) H(1) 3.079 ? . 1_455 H(8) H(2) 3.222 ? . 1_455 H(8) H(4) 2.573 ? . 1_455 H(8) H(12) 2.964 ? . 2_566 H(9) C(4) 3.583 ? . 2_666 H(9) H(2) 2.665 ? . 2_666 H(9) H(4) 3.501 ? . 1_455 H(9) H(12) 2.940 ? . 2_566 H(9) H(20) 2.719 ? . 2_567 H(9) H(24) 3.255 ? . 2_567 H(9) H(25) 3.119 ? . 2_567 H(10) H(4) 3.210 ? . 1_455 H(10) H(20) 2.906 ? . 2_567 H(11) S(1) 3.381 ? . 2_656 H(11) C(18) 3.578 ? . 1_554 H(11) H(4) 3.464 ? . 2_666 H(11) H(6) 3.431 ? . 2_666 H(11) H(23) 3.195 ? . 1_554 H(11) H(25) 3.301 ? . 1_554 H(11) H(26) 3.142 ? . 2_656 H(11) H(31) 2.713 ? . 2_656 H(12) C(8) 3.396 ? . 2_566 H(12) C(18) 3.525 ? . 1_554 H(12) H(1) 3.358 ? . 1_455 H(12) H(2) 3.066 ? . 1_455 H(12) H(4) 3.207 ? . 2_666 H(12) H(8) 2.964 ? . 2_566 H(12) H(9) 2.940 ? . 2_566 H(12) H(23) 3.522 ? . 1_554 H(12) H(24) 3.320 ? . 1_554 H(12) H(25) 3.164 ? . 1_554 H(13) S(1) 3.267 ? . 2_656 H(13) O(1) 2.864 ? . 2_656 H(13) C(4) 3.347 ? . 1_455 H(13) C(18) 3.430 ? . 1_554 H(13) H(1) 2.792 ? . 1_455 H(13) H(2) 3.198 ? . 1_455 H(13) H(3) 3.562 ? . 1_455 H(13) H(23) 3.113 ? . 1_554 H(13) H(24) 3.156 ? . 1_554 H(13) H(25) 3.468 ? . 1_554 H(14) C(10) 3.568 ? . 2_666 H(14) H(2) 3.196 ? . 2_666 H(14) H(15) 3.316 ? . 2_666 H(14) H(16) 3.184 ? . 2_666 H(15) O(2) 2.994 ? . 2_666 H(15) O(3) 2.786 ? . 2_666 H(15) C(4) 3.360 ? . 2_666 H(15) C(5) 3.368 ? . 2_666 H(15) C(10) 3.585 ? . 2_666 H(15) H(2) 2.797 ? . 2_666 H(15) H(4) 3.490 ? . 2_666 H(15) H(14) 3.316 ? . 2_666 H(15) H(16) 3.204 ? . 2_666 H(15) H(31) 3.532 ? . 2_656 H(16) O(3) 3.450 ? . 2_666 H(16) C(10) 3.464 ? . 2_666 H(16) C(20) 3.485 ? . 2_656 H(16) H(14) 3.184 ? . 2_666 H(16) H(15) 3.204 ? . 2_666 H(16) H(16) 3.438 ? . 2_666 H(16) H(29) 3.451 ? . 2_656 H(16) H(30) 3.561 ? . 2_656 H(16) H(31) 2.919 ? . 2_656 H(17) O(4) 3.132 ? . 1_455 H(17) C(6) 3.225 ? . 1_455 H(17) H(1) 3.236 ? . 1_455 H(17) H(4) 3.071 ? . 1_455 H(17) H(5) 2.974 ? . 1_455 H(17) H(27) 3.324 ? . 2_557 H(18) C(12) 3.436 ? . 2_557 H(18) C(13) 2.998 ? . 2_557 H(18) C(14) 3.174 ? . 2_557 H(18) C(18) 3.319 ? . 2_557 H(18) H(1) 3.461 ? . 1_455 H(18) H(3) 3.234 ? . 2_656 H(18) H(23) 3.551 ? . 2_557 H(18) H(24) 2.875 ? . 2_557 H(18) H(27) 3.231 ? . 2_557 H(19) O(1) 2.970 ? . 2_656 H(19) C(4) 3.478 ? . 1_455 H(19) H(1) 2.568 ? . 1_455 H(19) H(3) 3.397 ? . 2_656 H(20) C(8) 3.246 ? . 2_567 H(20) H(9) 2.719 ? . 2_567 H(20) H(10) 2.906 ? . 2_567 H(20) H(30) 3.388 ? . 2_557 H(21) O(3) 3.276 ? . 2_567 H(21) C(15) 3.547 ? . 2_557 H(21) C(20) 3.107 ? . 2_557 H(21) H(5) 2.903 ? . 1_455 H(21) H(29) 3.312 ? . 2_557 H(21) H(30) 2.320 ? . 2_557 H(22) S(2) 3.449 ? . 2_567 H(22) C(6) 3.591 ? . 1_455 H(22) H(4) 3.516 ? . 1_455 H(22) H(5) 2.842 ? . 1_455 H(22) H(22) 3.562 ? . 2_567 H(23) C(9) 3.461 ? . 1_556 H(23) C(19) 3.392 ? . 2_657 H(23) H(11) 3.195 ? . 1_556 H(23) H(12) 3.522 ? . 1_556 H(23) H(13) 3.113 ? . 1_556 H(23) H(18) 3.551 ? . 2_557 H(23) H(26) 3.505 ? . 2_657 H(23) H(28) 2.530 ? . 2_657 H(24) C(4) 3.240 ? . 1_456 H(24) C(9) 3.570 ? . 1_556 H(24) H(1) 3.503 ? . 1_456 H(24) H(2) 3.028 ? . 1_456 H(24) H(3) 2.721 ? . 1_456 H(24) H(9) 3.255 ? . 2_567 H(24) H(12) 3.320 ? . 1_556 H(24) H(13) 3.156 ? . 1_556 H(24) H(18) 2.875 ? . 2_557 H(25) C(9) 3.501 ? . 1_556 H(25) H(9) 3.119 ? . 2_567 H(25) H(11) 3.301 ? . 1_556 H(25) H(12) 3.164 ? . 1_556 H(25) H(13) 3.468 ? . 1_556 H(25) H(26) 3.570 ? . 2_657 H(25) H(28) 2.983 ? . 2_657 H(26) O(3) 3.349 ? . 1_545 H(26) O(4) 3.417 ? . 2_657 H(26) C(6) 3.356 ? . 1_545 H(26) H(6) 2.425 ? . 1_545 H(26) H(11) 3.142 ? . 2_656 H(26) H(23) 3.505 ? . 2_657 H(26) H(25) 3.570 ? . 2_657 H(27) S(2) 3.526 ? . 2_657 H(27) O(4) 2.746 ? . 2_657 H(27) C(1) 3.255 ? . 2_657 H(27) C(2) 3.004 ? . 2_657 H(27) C(5) 3.381 ? . 2_657 H(27) H(6) 3.289 ? . 1_545 H(27) H(17) 3.324 ? . 2_557 H(27) H(18) 3.231 ? . 2_557 H(28) C(18) 3.102 ? . 2_657 H(28) C(19) 3.359 ? . 2_657 H(28) H(6) 3.505 ? . 1_545 H(28) H(23) 2.530 ? . 2_657 H(28) H(25) 2.983 ? . 2_657 H(28) H(28) 2.559 ? . 2_657 H(29) O(1) 2.814 ? . 2_656 H(29) O(2) 3.583 ? . 2_656 H(29) C(3) 3.293 ? . 2_656 H(29) C(4) 3.449 ? . 2_656 H(29) H(3) 2.702 ? . 2_656 H(29) H(16) 3.451 ? . 2_656 H(29) H(21) 3.312 ? . 2_557 H(30) O(3) 2.715 ? . 1_545 H(30) C(17) 3.170 ? . 2_557 H(30) H(16) 3.561 ? . 2_656 H(30) H(20) 3.388 ? . 2_557 H(30) H(21) 2.320 ? . 2_557 H(31) O(1) 3.566 ? . 2_656 H(31) O(3) 3.439 ? . 1_545 H(31) C(9) 3.541 ? . 2_656 H(31) C(10) 3.526 ? . 2_656 H(31) H(11) 2.713 ? . 2_656 H(31) H(15) 3.532 ? . 2_656 H(31) H(16) 2.919 ? . 2_656 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_(C5Me5)Rh(dcmedt).cif' #============================================================================== data___(C5Me5)Rh(dcmedt) _database_code_depnum_ccdc_archive 'CCDC 788006' #TrackingRef 'CIF_(C5Me5)Rh(dcmedt).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C16 H21 O4 Rh S2 ' _chemical_formula_moiety 'C16 H21 O4 Rh S2 ' _chemical_formula_weight 444.37 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,+Y,1/2+Z 3 1/2+X,-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 17.7090(9) _cell_length_b 8.4437(4) _cell_length_c 12.3013(5) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 1839.41(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4115 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour reddishbrown _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 904.00 _exptl_absorpt_coefficient_mu 1.168 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.819 _exptl_absorpt_correction_T_max 0.954 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 13674 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4042 _reflns_number_gt 3103 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0968 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3134 _refine_ls_number_parameters 229 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.4000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.73 _refine_diff_density_min -1.03 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh(1) Rh 0.64476(2) 0.34646(4) 0.19888(10) 0.02962(9) Uani 1.00 1 d . . . S(1) S 0.56656(8) 0.2450(2) 0.07365(15) 0.0401(3) Uani 1.00 1 d . . . S(2) S 0.72963(8) 0.16485(17) 0.14835(15) 0.0378(3) Uani 1.00 1 d . . . O(1) O 0.5300(2) -0.0727(6) -0.0753(4) 0.0667(17) Uani 1.00 1 d . . . O(2) O 0.6028(2) 0.0777(5) -0.1802(3) 0.0516(13) Uani 1.00 1 d . . . O(3) O 0.7093(2) -0.1477(5) -0.0831(4) 0.0562(15) Uani 1.00 1 d . . . O(4) O 0.8081(2) -0.0318(5) -0.0052(4) 0.0565(14) Uani 1.00 1 d . . . C(1) C 0.6183(3) 0.1025(7) 0.0089(4) 0.0343(14) Uani 1.00 1 d . . . C(2) C 0.6892(2) 0.0683(6) 0.0384(4) 0.0324(14) Uani 1.00 1 d . . . C(3) C 0.5786(3) 0.0226(7) -0.0858(5) 0.0387(15) Uani 1.00 1 d . . . C(4) C 0.5740(4) 0.0014(11) -0.2755(6) 0.073(2) Uani 1.00 1 d . . . C(5) C 0.7348(3) -0.0488(6) -0.0234(4) 0.0356(15) Uani 1.00 1 d . . . C(6) C 0.8579(4) -0.1333(11) -0.0677(10) 0.087(3) Uani 1.00 1 d . . . C(7) C 0.6299(3) 0.4309(7) 0.3640(4) 0.0356(15) Uani 1.00 1 d . . . C(8) C 0.5755(3) 0.5060(7) 0.2940(5) 0.0393(15) Uani 1.00 1 d . . . C(9) C 0.6160(3) 0.5929(7) 0.2145(5) 0.0390(16) Uani 1.00 1 d . . . C(10) C 0.6950(3) 0.5710(6) 0.2348(4) 0.0363(14) Uani 1.00 1 d . . . C(11) C 0.7036(3) 0.4720(6) 0.3279(4) 0.0349(14) Uani 1.00 1 d . . . C(12) C 0.6101(4) 0.3374(8) 0.4623(5) 0.052(2) Uani 1.00 1 d . . . C(13) C 0.4915(3) 0.4976(10) 0.3098(7) 0.062(2) Uani 1.00 1 d . . . C(14) C 0.5841(4) 0.6983(9) 0.1282(6) 0.063(2) Uani 1.00 1 d . . . C(15) C 0.7580(4) 0.6494(7) 0.1752(6) 0.056(2) Uani 1.00 1 d . . . C(16) C 0.7770(3) 0.4289(8) 0.3790(5) 0.0509(19) Uani 1.00 1 d . . . H(1) H 0.6064 -0.0832 -0.2959 0.087 Uiso 1.00 1 c R . . H(2) H 0.5712 0.0759 -0.3332 0.087 Uiso 1.00 1 c R . . H(3) H 0.5250 -0.0389 -0.2606 0.087 Uiso 1.00 1 c R . . H(4) H 0.8667 -0.2311 -0.0317 0.104 Uiso 1.00 1 c R . . H(5) H 0.9044 -0.0788 -0.0767 0.104 Uiso 1.00 1 c R . . H(6) H 0.8360 -0.1529 -0.1369 0.104 Uiso 1.00 1 c R . . H(7) H 0.5568 0.3323 0.4708 0.062 Uiso 1.00 1 c R . . H(8) H 0.6317 0.3874 0.5241 0.062 Uiso 1.00 1 c R . . H(9) H 0.6299 0.2333 0.4555 0.062 Uiso 1.00 1 c R . . H(10) H 0.4695 0.5622 0.2551 0.075 Uiso 1.00 1 c R . . H(11) H 0.4772 0.5359 0.3795 0.075 Uiso 1.00 1 c R . . H(12) H 0.4743 0.3917 0.3015 0.075 Uiso 1.00 1 c R . . H(13) H 0.6245 0.7486 0.0907 0.075 Uiso 1.00 1 c R . . H(14) H 0.5534 0.7763 0.1620 0.075 Uiso 1.00 1 c R . . H(15) H 0.5547 0.6392 0.0780 0.075 Uiso 1.00 1 c R . . H(16) H 0.8052 0.6177 0.2049 0.067 Uiso 1.00 1 c R . . H(17) H 0.7528 0.7610 0.1814 0.067 Uiso 1.00 1 c R . . H(18) H 0.7559 0.6200 0.1007 0.067 Uiso 1.00 1 c R . . H(19) H 0.7674 0.3626 0.4398 0.061 Uiso 1.00 1 c R . . H(20) H 0.8020 0.5224 0.4024 0.061 Uiso 1.00 1 c R . . H(21) H 0.8080 0.3742 0.3283 0.061 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh(1) 0.03267(19) 0.02854(18) 0.02765(18) 0.00062(16) 0.0007(2) -0.0030(2) S(1) 0.0352(6) 0.0435(8) 0.0417(7) 0.0011(6) -0.0032(6) -0.0081(6) S(2) 0.0377(7) 0.0388(7) 0.0368(7) 0.0071(6) -0.0064(6) -0.0107(6) O(1) 0.066(3) 0.071(3) 0.064(3) -0.037(2) -0.011(2) -0.007(2) O(2) 0.065(2) 0.055(2) 0.035(2) -0.015(2) -0.010(2) -0.004(2) O(3) 0.056(2) 0.048(2) 0.064(3) 0.001(2) -0.003(2) -0.025(2) O(4) 0.041(2) 0.052(2) 0.077(3) -0.002(2) 0.009(2) -0.036(2) C(1) 0.040(2) 0.031(2) 0.031(2) -0.008(2) 0.003(2) 0.001(2) C(2) 0.033(2) 0.029(2) 0.035(2) -0.001(2) -0.000(2) -0.004(2) C(3) 0.037(2) 0.038(3) 0.041(3) -0.003(2) -0.005(2) -0.006(2) C(4) 0.077(4) 0.090(6) 0.051(5) -0.012(4) -0.011(3) -0.014(3) C(5) 0.047(3) 0.025(2) 0.035(3) -0.005(2) -0.000(2) -0.006(2) C(6) 0.059(5) 0.072(6) 0.130(9) 0.009(3) 0.018(5) -0.059(6) C(7) 0.045(3) 0.033(3) 0.030(2) 0.002(2) 0.004(2) -0.006(2) C(8) 0.042(3) 0.036(3) 0.040(3) 0.009(2) 0.004(2) -0.017(2) C(9) 0.045(2) 0.030(2) 0.042(4) 0.007(2) -0.004(2) -0.005(2) C(10) 0.044(3) 0.026(2) 0.039(3) -0.006(2) 0.001(2) -0.005(2) C(11) 0.042(2) 0.031(2) 0.031(2) 0.003(2) -0.003(2) -0.009(2) C(12) 0.055(3) 0.056(4) 0.044(3) -0.006(3) 0.006(3) -0.004(3) C(13) 0.044(3) 0.069(4) 0.073(5) 0.007(3) 0.009(3) -0.013(4) C(14) 0.072(5) 0.050(3) 0.066(5) 0.002(3) -0.017(4) 0.014(3) C(15) 0.060(3) 0.051(3) 0.057(6) -0.012(3) 0.010(3) 0.010(3) C(16) 0.049(3) 0.054(4) 0.050(3) 0.008(3) -0.006(3) 0.004(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Rh(1) S(1) 2.2415(18) yes . . Rh(1) S(2) 2.2353(15) yes . . Rh(1) C(7) 2.169(5) yes . . Rh(1) C(8) 2.166(6) yes . . Rh(1) C(9) 2.151(5) yes . . Rh(1) C(10) 2.140(5) yes . . Rh(1) C(11) 2.175(5) yes . . S(1) C(1) 1.709(6) yes . . S(2) C(2) 1.734(5) yes . . O(1) C(3) 1.186(8) yes . . O(2) C(3) 1.322(7) yes . . O(2) C(4) 1.432(9) yes . . O(3) C(5) 1.201(7) yes . . O(4) C(5) 1.325(7) yes . . O(4) C(6) 1.451(10) yes . . C(1) C(2) 1.339(7) yes . . C(1) C(3) 1.518(8) yes . . C(2) C(5) 1.486(7) yes . . C(7) C(8) 1.439(8) yes . . C(7) C(11) 1.423(7) yes . . C(7) C(12) 1.486(9) yes . . C(8) C(9) 1.418(8) yes . . C(8) C(13) 1.502(9) yes . . C(9) C(10) 1.433(8) yes . . C(9) C(14) 1.497(10) yes . . C(10) C(11) 1.425(8) yes . . C(10) C(15) 1.491(9) yes . . C(11) C(16) 1.488(8) yes . . C(4) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(12) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(12) H(9) 0.950 no . . C(13) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(13) H(12) 0.950 no . . C(14) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(14) H(15) 0.950 no . . C(15) H(16) 0.950 no . . C(15) H(17) 0.950 no . . C(15) H(18) 0.950 no . . C(16) H(19) 0.950 no . . C(16) H(20) 0.950 no . . C(16) H(21) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Rh(1) S(2) 87.84(6) yes . . . S(1) Rh(1) C(7) 133.95(15) yes . . . S(1) Rh(1) C(8) 105.01(16) yes . . . S(1) Rh(1) C(9) 106.56(17) yes . . . S(1) Rh(1) C(10) 137.50(16) yes . . . S(1) Rh(1) C(11) 169.71(15) yes . . . S(2) Rh(1) C(7) 124.60(16) yes . . . S(2) Rh(1) C(8) 163.33(17) yes . . . S(2) Rh(1) C(9) 147.96(16) yes . . . S(2) Rh(1) C(10) 112.68(16) yes . . . S(2) Rh(1) C(11) 102.43(15) yes . . . C(7) Rh(1) C(8) 38.8(2) yes . . . C(7) Rh(1) C(9) 64.5(2) yes . . . C(7) Rh(1) C(10) 64.3(2) yes . . . C(7) Rh(1) C(11) 38.2(2) yes . . . C(8) Rh(1) C(9) 38.3(2) yes . . . C(8) Rh(1) C(10) 64.7(2) yes . . . C(8) Rh(1) C(11) 64.8(2) yes . . . C(9) Rh(1) C(10) 39.0(2) yes . . . C(9) Rh(1) C(11) 64.9(2) yes . . . C(10) Rh(1) C(11) 38.6(2) yes . . . Rh(1) S(1) C(1) 105.0(2) yes . . . Rh(1) S(2) C(2) 105.16(18) yes . . . C(3) O(2) C(4) 116.5(5) yes . . . C(5) O(4) C(6) 116.2(5) yes . . . S(1) C(1) C(2) 121.9(4) yes . . . S(1) C(1) C(3) 115.0(4) yes . . . C(2) C(1) C(3) 123.1(5) yes . . . S(2) C(2) C(1) 119.8(4) yes . . . S(2) C(2) C(5) 119.2(3) yes . . . C(1) C(2) C(5) 121.0(5) yes . . . O(1) C(3) O(2) 124.7(6) yes . . . O(1) C(3) C(1) 123.6(5) yes . . . O(2) C(3) C(1) 111.6(5) yes . . . O(3) C(5) O(4) 123.3(5) yes . . . O(3) C(5) C(2) 124.8(5) yes . . . O(4) C(5) C(2) 111.9(4) yes . . . Rh(1) C(7) C(8) 70.5(3) yes . . . Rh(1) C(7) C(11) 71.1(3) yes . . . Rh(1) C(7) C(12) 128.1(4) yes . . . C(8) C(7) C(11) 108.7(5) yes . . . C(8) C(7) C(12) 124.3(5) yes . . . C(11) C(7) C(12) 126.8(5) yes . . . Rh(1) C(8) C(7) 70.7(3) yes . . . Rh(1) C(8) C(9) 70.3(3) yes . . . Rh(1) C(8) C(13) 127.0(4) yes . . . C(7) C(8) C(9) 107.5(5) yes . . . C(7) C(8) C(13) 124.4(5) yes . . . C(9) C(8) C(13) 128.0(5) yes . . . Rh(1) C(9) C(8) 71.4(3) yes . . . Rh(1) C(9) C(10) 70.1(3) yes . . . Rh(1) C(9) C(14) 126.9(4) yes . . . C(8) C(9) C(10) 107.9(5) yes . . . C(8) C(9) C(14) 127.3(5) yes . . . C(10) C(9) C(14) 124.7(5) yes . . . Rh(1) C(10) C(9) 70.9(3) yes . . . Rh(1) C(10) C(11) 72.0(3) yes . . . Rh(1) C(10) C(15) 127.1(4) yes . . . C(9) C(10) C(11) 108.7(5) yes . . . C(9) C(10) C(15) 126.0(5) yes . . . C(11) C(10) C(15) 125.2(5) yes . . . Rh(1) C(11) C(7) 70.7(3) yes . . . Rh(1) C(11) C(10) 69.4(3) yes . . . Rh(1) C(11) C(16) 127.4(4) yes . . . C(7) C(11) C(10) 107.2(4) yes . . . C(7) C(11) C(16) 127.6(5) yes . . . C(10) C(11) C(16) 125.1(5) yes . . . O(2) C(4) H(1) 109.8 no . . . O(2) C(4) H(2) 109.4 no . . . O(2) C(4) H(3) 109.1 no . . . H(1) C(4) H(2) 109.5 no . . . H(1) C(4) H(3) 109.5 no . . . H(2) C(4) H(3) 109.5 no . . . O(4) C(6) H(4) 111.5 no . . . O(4) C(6) H(5) 107.7 no . . . O(4) C(6) H(6) 109.2 no . . . H(4) C(6) H(5) 109.5 no . . . H(4) C(6) H(6) 109.5 no . . . H(5) C(6) H(6) 109.5 no . . . C(7) C(12) H(7) 110.3 no . . . C(7) C(12) H(8) 108.7 no . . . C(7) C(12) H(9) 109.4 no . . . H(7) C(12) H(8) 109.5 no . . . H(7) C(12) H(9) 109.5 no . . . H(8) C(12) H(9) 109.5 no . . . C(8) C(13) H(10) 106.7 no . . . C(8) C(13) H(11) 111.4 no . . . C(8) C(13) H(12) 110.3 no . . . H(10) C(13) H(11) 109.5 no . . . H(10) C(13) H(12) 109.5 no . . . H(11) C(13) H(12) 109.5 no . . . C(9) C(14) H(13) 109.0 no . . . C(9) C(14) H(14) 108.5 no . . . C(9) C(14) H(15) 110.9 no . . . H(13) C(14) H(14) 109.5 no . . . H(13) C(14) H(15) 109.5 no . . . H(14) C(14) H(15) 109.5 no . . . C(10) C(15) H(16) 110.0 no . . . C(10) C(15) H(17) 109.2 no . . . C(10) C(15) H(18) 109.2 no . . . H(16) C(15) H(17) 109.5 no . . . H(16) C(15) H(18) 109.5 no . . . H(17) C(15) H(18) 109.5 no . . . C(11) C(16) H(19) 108.8 no . . . C(11) C(16) H(20) 109.4 no . . . C(11) C(16) H(21) 110.3 no . . . H(19) C(16) H(20) 109.5 no . . . H(19) C(16) H(21) 109.5 no . . . H(20) C(16) H(21) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Rh(1) S(2) C(2) 4.9(2) ? . . . . S(2) Rh(1) S(1) C(1) -3.9(2) ? . . . . S(1) Rh(1) C(7) C(8) -51.3(4) ? . . . . S(1) Rh(1) C(7) C(11) -170.0(2) ? . . . . S(1) Rh(1) C(7) C(12) 67.6(5) ? . . . . C(7) Rh(1) S(1) C(1) -142.8(3) ? . . . . S(1) Rh(1) C(8) C(7) 144.4(3) ? . . . . S(1) Rh(1) C(8) C(9) -97.9(3) ? . . . . S(1) Rh(1) C(8) C(13) 25.4(6) ? . . . . C(8) Rh(1) S(1) C(1) -173.2(2) ? . . . . S(1) Rh(1) C(9) C(8) 93.4(3) ? . . . . S(1) Rh(1) C(9) C(10) -148.7(3) ? . . . . S(1) Rh(1) C(9) C(14) -29.7(6) ? . . . . C(9) Rh(1) S(1) C(1) 146.9(2) ? . . . . S(1) Rh(1) C(10) C(9) 47.4(4) ? . . . . S(1) Rh(1) C(10) C(11) 165.3(2) ? . . . . S(1) Rh(1) C(10) C(15) -73.8(5) ? . . . . C(10) Rh(1) S(1) C(1) 118.0(3) ? . . . . S(1) Rh(1) C(11) C(7) 44.5(10) ? . . . . S(1) Rh(1) C(11) C(10) -73.3(9) ? . . . . S(1) Rh(1) C(11) C(16) 167.6(6) ? . . . . C(11) Rh(1) S(1) C(1) -179.9(6) ? . . . . S(2) Rh(1) C(7) C(8) -178.2(2) ? . . . . S(2) Rh(1) C(7) C(11) 63.1(3) ? . . . . S(2) Rh(1) C(7) C(12) -59.4(5) ? . . . . C(7) Rh(1) S(2) C(2) 149.7(2) ? . . . . S(2) Rh(1) C(8) C(7) 5.1(7) ? . . . . S(2) Rh(1) C(8) C(9) 122.8(5) ? . . . . S(2) Rh(1) C(8) C(13) -114.0(6) ? . . . . C(8) Rh(1) S(2) C(2) 145.9(6) ? . . . . S(2) Rh(1) C(9) C(8) -153.0(3) ? . . . . S(2) Rh(1) C(9) C(10) -35.1(5) ? . . . . S(2) Rh(1) C(9) C(14) 83.9(6) ? . . . . C(9) Rh(1) S(2) C(2) -113.6(3) ? . . . . S(2) Rh(1) C(10) C(9) 160.7(3) ? . . . . S(2) Rh(1) C(10) C(11) -81.4(3) ? . . . . S(2) Rh(1) C(10) C(15) 39.5(5) ? . . . . C(10) Rh(1) S(2) C(2) -136.7(2) ? . . . . S(2) Rh(1) C(11) C(7) -131.3(3) ? . . . . S(2) Rh(1) C(11) C(10) 110.9(3) ? . . . . S(2) Rh(1) C(11) C(16) -8.2(5) ? . . . . C(11) Rh(1) S(2) C(2) -175.9(2) ? . . . . C(7) Rh(1) C(8) C(9) 117.7(5) ? . . . . C(7) Rh(1) C(8) C(13) -119.0(7) ? . . . . C(8) Rh(1) C(7) C(11) -118.7(4) ? . . . . C(8) Rh(1) C(7) C(12) 118.8(6) ? . . . . C(7) Rh(1) C(9) C(8) -37.9(3) ? . . . . C(7) Rh(1) C(9) C(10) 79.9(3) ? . . . . C(7) Rh(1) C(9) C(14) -161.1(6) ? . . . . C(9) Rh(1) C(7) C(8) 37.5(3) ? . . . . C(9) Rh(1) C(7) C(11) -81.2(3) ? . . . . C(9) Rh(1) C(7) C(12) 156.3(5) ? . . . . C(7) Rh(1) C(10) C(9) -80.5(3) ? . . . . C(7) Rh(1) C(10) C(11) 37.4(3) ? . . . . C(7) Rh(1) C(10) C(15) 158.3(6) ? . . . . C(10) Rh(1) C(7) C(8) 81.0(3) ? . . . . C(10) Rh(1) C(7) C(11) -37.7(3) ? . . . . C(10) Rh(1) C(7) C(12) -160.2(5) ? . . . . C(7) Rh(1) C(11) C(10) -117.8(4) ? . . . . C(7) Rh(1) C(11) C(16) 123.1(6) ? . . . . C(11) Rh(1) C(7) C(8) 118.7(4) ? . . . . C(11) Rh(1) C(7) C(12) -122.5(6) ? . . . . C(8) Rh(1) C(9) C(10) 117.8(5) ? . . . . C(8) Rh(1) C(9) C(14) -123.2(7) ? . . . . C(9) Rh(1) C(8) C(7) -117.7(5) ? . . . . C(9) Rh(1) C(8) C(13) 123.3(7) ? . . . . C(8) Rh(1) C(10) C(9) -37.4(3) ? . . . . C(8) Rh(1) C(10) C(11) 80.6(3) ? . . . . C(8) Rh(1) C(10) C(15) -158.5(6) ? . . . . C(10) Rh(1) C(8) C(7) -79.7(3) ? . . . . C(10) Rh(1) C(8) C(9) 38.0(3) ? . . . . C(10) Rh(1) C(8) C(13) 161.3(6) ? . . . . C(8) Rh(1) C(11) C(7) 37.4(3) ? . . . . C(8) Rh(1) C(11) C(10) -80.4(3) ? . . . . C(8) Rh(1) C(11) C(16) 160.4(5) ? . . . . C(11) Rh(1) C(8) C(7) -36.9(3) ? . . . . C(11) Rh(1) C(8) C(9) 80.8(3) ? . . . . C(11) Rh(1) C(8) C(13) -155.9(6) ? . . . . C(9) Rh(1) C(10) C(11) 117.9(4) ? . . . . C(9) Rh(1) C(10) C(15) -121.2(6) ? . . . . C(10) Rh(1) C(9) C(8) -117.8(5) ? . . . . C(10) Rh(1) C(9) C(14) 119.0(7) ? . . . . C(9) Rh(1) C(11) C(7) 79.9(3) ? . . . . C(9) Rh(1) C(11) C(10) -37.9(3) ? . . . . C(9) Rh(1) C(11) C(16) -157.0(5) ? . . . . C(11) Rh(1) C(9) C(8) -80.4(3) ? . . . . C(11) Rh(1) C(9) C(10) 37.5(3) ? . . . . C(11) Rh(1) C(9) C(14) 156.5(6) ? . . . . C(10) Rh(1) C(11) C(7) 117.8(4) ? . . . . C(10) Rh(1) C(11) C(16) -119.1(6) ? . . . . C(11) Rh(1) C(10) C(9) -117.9(4) ? . . . . C(11) Rh(1) C(10) C(15) 120.9(6) ? . . . . Rh(1) S(1) C(1) C(2) 1.9(5) ? . . . . Rh(1) S(1) C(1) C(3) -176.2(3) ? . . . . Rh(1) S(2) C(2) C(1) -5.4(5) ? . . . . Rh(1) S(2) C(2) C(5) 173.1(3) ? . . . . C(4) O(2) C(3) O(1) -8.0(9) ? . . . . C(4) O(2) C(3) C(1) 174.8(5) ? . . . . C(6) O(4) C(5) O(3) 4.2(9) ? . . . . C(6) O(4) C(5) C(2) -175.8(6) ? . . . . S(1) C(1) C(2) S(2) 2.4(7) ? . . . . S(1) C(1) C(2) C(5) -176.1(4) ? . . . . S(1) C(1) C(3) O(1) -74.9(7) ? . . . . S(1) C(1) C(3) O(2) 102.3(5) ? . . . . C(2) C(1) C(3) O(1) 107.0(7) ? . . . . C(2) C(1) C(3) O(2) -75.9(7) ? . . . . C(3) C(1) C(2) S(2) -179.6(4) ? . . . . C(3) C(1) C(2) C(5) 1.9(8) ? . . . . S(2) C(2) C(5) O(3) 161.9(5) ? . . . . S(2) C(2) C(5) O(4) -18.1(6) ? . . . . C(1) C(2) C(5) O(3) -19.6(9) ? . . . . C(1) C(2) C(5) O(4) 160.4(5) ? . . . . Rh(1) C(7) C(8) C(9) -60.9(4) ? . . . . Rh(1) C(7) C(8) C(13) 122.2(6) ? . . . . Rh(1) C(7) C(11) C(10) 60.1(3) ? . . . . Rh(1) C(7) C(11) C(16) -122.8(6) ? . . . . C(8) C(7) C(11) Rh(1) -60.8(4) ? . . . . C(8) C(7) C(11) C(10) -0.7(6) ? . . . . C(8) C(7) C(11) C(16) 176.4(5) ? . . . . C(11) C(7) C(8) Rh(1) 61.2(4) ? . . . . C(11) C(7) C(8) C(9) 0.2(5) ? . . . . C(11) C(7) C(8) C(13) -176.6(6) ? . . . . C(12) C(7) C(8) Rh(1) -123.4(6) ? . . . . C(12) C(7) C(8) C(9) 175.7(5) ? . . . . C(12) C(7) C(8) C(13) -1.1(10) ? . . . . C(12) C(7) C(11) Rh(1) 123.9(6) ? . . . . C(12) C(7) C(11) C(10) -176.0(5) ? . . . . C(12) C(7) C(11) C(16) 1.1(10) ? . . . . Rh(1) C(8) C(9) C(10) -60.9(4) ? . . . . Rh(1) C(8) C(9) C(14) 122.7(6) ? . . . . C(7) C(8) C(9) Rh(1) 61.2(4) ? . . . . C(7) C(8) C(9) C(10) 0.3(6) ? . . . . C(7) C(8) C(9) C(14) -176.1(6) ? . . . . C(13) C(8) C(9) Rh(1) -122.1(7) ? . . . . C(13) C(8) C(9) C(10) 177.0(6) ? . . . . C(13) C(8) C(9) C(14) 0.6(11) ? . . . . Rh(1) C(9) C(10) C(11) -62.5(4) ? . . . . Rh(1) C(9) C(10) C(15) 122.5(6) ? . . . . C(8) C(9) C(10) Rh(1) 61.7(4) ? . . . . C(8) C(9) C(10) C(11) -0.8(6) ? . . . . C(8) C(9) C(10) C(15) -175.8(5) ? . . . . C(14) C(9) C(10) Rh(1) -121.8(6) ? . . . . C(14) C(9) C(10) C(11) 175.7(6) ? . . . . C(14) C(9) C(10) C(15) 0.7(10) ? . . . . Rh(1) C(10) C(11) C(7) -60.9(4) ? . . . . Rh(1) C(10) C(11) C(16) 121.9(6) ? . . . . C(9) C(10) C(11) Rh(1) 61.8(4) ? . . . . C(9) C(10) C(11) C(7) 0.9(6) ? . . . . C(9) C(10) C(11) C(16) -176.3(5) ? . . . . C(15) C(10) C(11) Rh(1) -123.1(5) ? . . . . C(15) C(10) C(11) C(7) 176.0(5) ? . . . . C(15) C(10) C(11) C(16) -1.2(9) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Rh(1) C(1) 3.150(6) ? . . Rh(1) C(2) 3.167(5) ? . . Rh(1) C(12) 3.299(7) ? . . Rh(1) C(13) 3.296(7) ? . . Rh(1) C(14) 3.276(8) ? . . Rh(1) C(15) 3.264(6) ? . . Rh(1) C(16) 3.297(6) ? . . S(1) S(2) 3.105(2) ? . . S(1) O(1) 3.313(5) ? . . S(1) O(2) 3.486(5) ? . . S(1) C(2) 2.670(5) ? . . S(1) C(3) 2.724(6) ? . . S(1) C(8) 3.497(6) ? . . S(1) C(9) 3.521(6) ? . . S(2) S(1) 3.105(2) ? . . S(2) O(4) 2.873(5) ? . . S(2) C(1) 2.666(6) ? . . S(2) C(5) 2.780(5) ? . . S(2) C(11) 3.438(5) ? . . O(1) S(1) 3.313(5) ? . . O(1) O(2) 2.223(7) ? . . O(1) O(3) 3.239(7) ? . . O(1) C(1) 2.389(8) ? . . O(1) C(2) 3.365(7) ? . . O(1) C(4) 2.659(9) ? . . O(1) C(6) 3.510(9) ? . 3_455 O(1) C(12) 3.371(9) ? . 4_654 O(1) C(14) 3.305(9) ? . 1_545 O(2) S(1) 3.486(5) ? . . O(2) O(1) 2.223(7) ? . . O(2) O(3) 2.934(6) ? . . O(2) C(1) 2.351(7) ? . . O(2) C(2) 3.094(7) ? . . O(2) C(5) 3.213(7) ? . . O(3) O(1) 3.239(7) ? . . O(3) O(2) 2.934(6) ? . . O(3) O(4) 2.223(6) ? . . O(3) C(1) 2.888(7) ? . . O(3) C(2) 2.385(7) ? . . O(3) C(3) 2.724(7) ? . . O(3) C(4) 3.595(9) ? . . O(3) C(6) 2.642(8) ? . . O(3) C(15) 3.480(8) ? . 2_644 O(4) S(2) 2.873(5) ? . . O(4) O(3) 2.223(6) ? . . O(4) C(1) 3.552(7) ? . . O(4) C(2) 2.331(6) ? . . O(4) C(4) 3.524(9) ? . 2_655 O(4) C(12) 3.461(8) ? . 2_654 O(4) C(15) 3.599(8) ? . 1_545 C(1) Rh(1) 3.150(6) ? . . C(1) S(2) 2.666(6) ? . . C(1) O(1) 2.389(8) ? . . C(1) O(2) 2.351(7) ? . . C(1) O(3) 2.888(7) ? . . C(1) O(4) 3.552(7) ? . . C(1) C(5) 2.460(8) ? . . C(2) Rh(1) 3.167(5) ? . . C(2) S(1) 2.670(5) ? . . C(2) O(1) 3.365(7) ? . . C(2) O(2) 3.094(7) ? . . C(2) O(3) 2.385(7) ? . . C(2) O(4) 2.331(6) ? . . C(2) C(3) 2.513(7) ? . . C(3) S(1) 2.724(6) ? . . C(3) O(3) 2.724(7) ? . . C(3) C(2) 2.513(7) ? . . C(3) C(4) 2.342(9) ? . . C(3) C(5) 2.933(8) ? . . C(4) O(1) 2.659(9) ? . . C(4) O(3) 3.595(9) ? . . C(4) O(4) 3.524(9) ? . 2_654 C(4) C(3) 2.342(9) ? . . C(5) S(2) 2.780(5) ? . . C(5) O(2) 3.213(7) ? . . C(5) C(1) 2.460(8) ? . . C(5) C(3) 2.933(8) ? . . C(5) C(6) 2.357(9) ? . . C(5) C(15) 3.554(8) ? . 1_545 C(6) O(1) 3.510(9) ? . 3_555 C(6) O(3) 2.642(8) ? . . C(6) C(5) 2.357(9) ? . . C(6) C(9) 3.568(13) ? . 2_644 C(7) C(9) 2.305(8) ? . . C(7) C(10) 2.292(8) ? . . C(7) C(13) 2.602(8) ? . . C(7) C(16) 2.612(8) ? . . C(8) S(1) 3.497(6) ? . . C(8) C(10) 2.305(8) ? . . C(8) C(11) 2.325(8) ? . . C(8) C(12) 2.586(9) ? . . C(8) C(14) 2.612(10) ? . . C(9) S(1) 3.521(6) ? . . C(9) C(6) 3.568(13) ? . 2_665 C(9) C(7) 2.305(8) ? . . C(9) C(11) 2.322(8) ? . . C(9) C(13) 2.625(9) ? . . C(9) C(15) 2.605(9) ? . . C(10) C(7) 2.292(8) ? . . C(10) C(8) 2.305(8) ? . . C(10) C(14) 2.595(10) ? . . C(10) C(16) 2.586(9) ? . . C(11) S(2) 3.438(5) ? . . C(11) C(8) 2.325(8) ? . . C(11) C(9) 2.322(8) ? . . C(11) C(12) 2.601(9) ? . . C(11) C(15) 2.589(9) ? . . C(12) Rh(1) 3.299(7) ? . . C(12) O(1) 3.371(9) ? . 4_655 C(12) O(4) 3.461(8) ? . 2_655 C(12) C(8) 2.586(9) ? . . C(12) C(11) 2.601(9) ? . . C(12) C(13) 3.125(10) ? . . C(12) C(16) 3.221(9) ? . . C(13) Rh(1) 3.296(7) ? . . C(13) C(7) 2.602(8) ? . . C(13) C(9) 2.625(9) ? . . C(13) C(12) 3.125(10) ? . . C(13) C(14) 3.250(11) ? . . C(14) Rh(1) 3.276(8) ? . . C(14) O(1) 3.305(9) ? . 1_565 C(14) C(8) 2.612(10) ? . . C(14) C(10) 2.595(10) ? . . C(14) C(13) 3.250(11) ? . . C(14) C(15) 3.160(11) ? . . C(15) Rh(1) 3.264(6) ? . . C(15) O(3) 3.480(8) ? . 2_665 C(15) O(4) 3.599(8) ? . 1_565 C(15) C(5) 3.554(8) ? . 1_565 C(15) C(9) 2.605(9) ? . . C(15) C(11) 2.589(9) ? . . C(15) C(14) 3.160(11) ? . . C(15) C(16) 3.141(10) ? . . C(16) Rh(1) 3.297(6) ? . . C(16) C(7) 2.612(8) ? . . C(16) C(10) 2.586(9) ? . . C(16) C(12) 3.221(9) ? . . C(16) C(15) 3.141(10) ? . . Rh(1) H(9) 3.309 ? . . Rh(1) H(12) 3.294 ? . . Rh(1) H(15) 3.297 ? . . Rh(1) H(18) 3.266 ? . . Rh(1) H(19) 3.548 ? . 2_654 Rh(1) H(21) 3.308 ? . . S(1) H(3) 3.133 ? . 4_655 S(1) H(11) 3.119 ? . 4_664 S(1) H(12) 3.472 ? . . S(1) H(15) 3.335 ? . . S(1) H(19) 3.513 ? . 2_654 S(2) H(8) 3.449 ? . 2_654 S(2) H(9) 3.486 ? . 2_654 S(2) H(17) 3.458 ? . 1_545 S(2) H(19) 3.061 ? . 2_654 S(2) H(21) 3.155 ? . . O(1) H(1) 3.034 ? . . O(1) H(2) 3.490 ? . . O(1) H(2) 3.475 ? . 4_655 O(1) H(3) 2.300 ? . . O(1) H(5) 2.565 ? . 3_455 O(1) H(7) 2.736 ? . 4_654 O(1) H(9) 3.162 ? . 4_654 O(1) H(12) 3.092 ? . 4_654 O(1) H(13) 3.041 ? . 1_545 O(1) H(14) 3.212 ? . 1_545 O(1) H(15) 3.109 ? . 1_545 O(2) H(1) 1.969 ? . . O(2) H(2) 1.964 ? . . O(2) H(3) 1.961 ? . . O(2) H(10) 3.393 ? . 4_664 O(2) H(14) 3.597 ? . 4_664 O(2) H(21) 2.963 ? . 2_654 O(3) H(1) 3.235 ? . . O(3) H(4) 2.944 ? . . O(3) H(5) 3.506 ? . . O(3) H(6) 2.340 ? . . O(3) H(13) 2.756 ? . 1_545 O(3) H(16) 3.284 ? . 2_644 O(3) H(17) 3.431 ? . 1_545 O(3) H(17) 3.072 ? . 2_644 O(3) H(18) 3.105 ? . 1_545 O(3) H(20) 2.798 ? . 2_644 O(4) H(1) 3.018 ? . 2_655 O(4) H(2) 3.142 ? . 2_655 O(4) H(4) 2.004 ? . . O(4) H(5) 1.960 ? . . O(4) H(6) 1.979 ? . . O(4) H(9) 2.540 ? . 2_654 O(4) H(17) 3.047 ? . 1_545 O(4) H(18) 3.346 ? . 1_545 C(1) H(13) 3.155 ? . 1_545 C(1) H(14) 3.529 ? . 1_545 C(1) H(19) 3.106 ? . 2_654 C(1) H(21) 3.450 ? . 2_654 C(2) H(13) 3.003 ? . 1_545 C(2) H(17) 3.331 ? . 1_545 C(2) H(19) 2.870 ? . 2_654 C(3) H(1) 2.778 ? . . C(3) H(2) 3.080 ? . . C(3) H(3) 2.408 ? . . C(3) H(5) 3.123 ? . 3_455 C(3) H(13) 3.275 ? . 1_545 C(4) H(12) 3.556 ? . 4_654 C(4) H(14) 3.034 ? . 4_664 C(5) H(4) 2.799 ? . . C(5) H(5) 3.085 ? . . C(5) H(6) 2.435 ? . . C(5) H(9) 3.388 ? . 2_654 C(5) H(13) 2.953 ? . 1_545 C(5) H(17) 3.005 ? . 1_545 C(5) H(18) 3.208 ? . 1_545 C(5) H(19) 3.503 ? . 2_654 C(6) H(1) 3.429 ? . 2_655 C(6) H(9) 3.116 ? . 2_654 C(6) H(18) 3.449 ? . 1_545 C(7) H(4) 3.130 ? . 2_665 C(7) H(6) 3.566 ? . 2_665 C(7) H(7) 2.022 ? . . C(7) H(8) 2.004 ? . . C(7) H(9) 2.013 ? . . C(7) H(10) 3.330 ? . . C(7) H(11) 2.852 ? . . C(7) H(12) 2.879 ? . . C(7) H(19) 2.672 ? . . C(7) H(20) 3.180 ? . . C(7) H(21) 3.220 ? . . C(8) H(4) 3.252 ? . 2_665 C(8) H(6) 3.388 ? . 2_665 C(8) H(7) 2.643 ? . . C(8) H(8) 3.164 ? . . C(8) H(9) 3.190 ? . . C(8) H(10) 1.995 ? . . C(8) H(11) 2.049 ? . . C(8) H(12) 2.037 ? . . C(8) H(13) 3.347 ? . . C(8) H(14) 2.828 ? . . C(8) H(15) 2.909 ? . . C(9) H(4) 3.471 ? . 2_665 C(9) H(6) 2.944 ? . 2_665 C(9) H(10) 2.656 ? . . C(9) H(11) 3.224 ? . . C(9) H(12) 3.214 ? . . C(9) H(13) 2.017 ? . . C(9) H(14) 2.011 ? . . C(9) H(15) 2.039 ? . . C(9) H(16) 3.358 ? . . C(9) H(17) 2.837 ? . . C(9) H(18) 2.855 ? . . C(10) H(4) 3.498 ? . 2_665 C(10) H(6) 2.869 ? . 2_665 C(10) H(13) 2.637 ? . . C(10) H(14) 3.178 ? . . C(10) H(15) 3.199 ? . . C(10) H(16) 2.024 ? . . C(10) H(17) 2.014 ? . . C(10) H(18) 2.014 ? . . C(10) H(19) 3.331 ? . . C(10) H(20) 2.829 ? . . C(10) H(21) 2.843 ? . . C(11) H(4) 3.289 ? . 2_665 C(11) H(6) 3.273 ? . 2_665 C(11) H(7) 3.352 ? . . C(11) H(8) 2.821 ? . . C(11) H(9) 2.869 ? . . C(11) H(16) 2.653 ? . . C(11) H(17) 3.157 ? . . C(11) H(18) 3.199 ? . . C(11) H(19) 2.006 ? . . C(11) H(20) 2.013 ? . . C(11) H(21) 2.024 ? . . C(12) H(2) 3.417 ? . 1_556 C(12) H(5) 3.557 ? . 2_655 C(12) H(11) 3.065 ? . . C(12) H(12) 3.148 ? . . C(12) H(15) 3.252 ? . 4_665 C(12) H(19) 2.807 ? . . C(13) H(7) 2.685 ? . . C(13) H(14) 3.170 ? . . C(13) H(15) 3.289 ? . . C(13) H(15) 3.589 ? . 4_665 C(13) H(20) 3.548 ? . 3_465 C(13) H(21) 3.432 ? . 3_465 C(14) H(2) 3.380 ? . 4_665 C(14) H(6) 3.455 ? . 2_665 C(14) H(7) 3.170 ? . 4_664 C(14) H(10) 2.808 ? . . C(14) H(17) 3.104 ? . . C(14) H(18) 3.131 ? . . C(15) H(1) 3.314 ? . 2_665 C(15) H(4) 3.346 ? . 1_565 C(15) H(6) 3.302 ? . 2_665 C(15) H(8) 3.486 ? . 2_654 C(15) H(13) 2.715 ? . . C(15) H(20) 3.093 ? . . C(15) H(21) 3.120 ? . . C(16) H(8) 3.150 ? . . C(16) H(9) 3.224 ? . . C(16) H(11) 3.558 ? . 3_565 C(16) H(16) 2.716 ? . . C(16) H(18) 3.222 ? . 2_655 H(1) O(1) 3.034 ? . . H(1) O(2) 1.969 ? . . H(1) O(3) 3.235 ? . . H(1) O(4) 3.018 ? . 2_654 H(1) C(3) 2.778 ? . . H(1) C(6) 3.429 ? . 2_654 H(1) C(15) 3.314 ? . 2_644 H(1) H(2) 1.551 ? . . H(1) H(3) 1.551 ? . . H(1) H(4) 3.194 ? . 2_654 H(1) H(5) 3.461 ? . 2_654 H(1) H(12) 3.203 ? . 4_654 H(1) H(16) 2.971 ? . 2_644 H(1) H(17) 2.832 ? . 2_644 H(2) O(1) 3.490 ? . . H(2) O(1) 3.475 ? . 4_654 H(2) O(2) 1.964 ? . . H(2) O(4) 3.142 ? . 2_654 H(2) C(3) 3.080 ? . . H(2) C(12) 3.417 ? . 1_554 H(2) C(14) 3.380 ? . 4_664 H(2) H(1) 1.551 ? . . H(2) H(3) 1.551 ? . . H(2) H(5) 3.296 ? . 2_654 H(2) H(7) 3.250 ? . 1_554 H(2) H(8) 3.339 ? . 1_554 H(2) H(9) 3.099 ? . 1_554 H(2) H(10) 3.322 ? . 4_664 H(2) H(14) 2.536 ? . 4_664 H(2) H(15) 3.456 ? . 4_664 H(3) S(1) 3.133 ? . 4_654 H(3) O(1) 2.300 ? . . H(3) O(2) 1.961 ? . . H(3) C(3) 2.408 ? . . H(3) H(1) 1.551 ? . . H(3) H(2) 1.551 ? . . H(3) H(5) 3.266 ? . 3_455 H(3) H(12) 3.075 ? . 4_654 H(3) H(14) 2.785 ? . 4_664 H(4) O(3) 2.944 ? . . H(4) O(4) 2.004 ? . . H(4) C(5) 2.799 ? . . H(4) C(7) 3.130 ? . 2_644 H(4) C(8) 3.252 ? . 2_644 H(4) C(9) 3.471 ? . 2_644 H(4) C(10) 3.498 ? . 2_644 H(4) C(11) 3.289 ? . 2_644 H(4) C(15) 3.346 ? . 1_545 H(4) H(1) 3.194 ? . 2_655 H(4) H(5) 1.551 ? . . H(4) H(6) 1.551 ? . . H(4) H(8) 3.293 ? . 2_644 H(4) H(11) 3.565 ? . 2_644 H(4) H(16) 3.360 ? . 1_545 H(4) H(17) 3.307 ? . 1_545 H(4) H(18) 2.843 ? . 1_545 H(5) O(1) 2.565 ? . 3_555 H(5) O(3) 3.506 ? . . H(5) O(4) 1.960 ? . . H(5) C(3) 3.123 ? . 3_555 H(5) C(5) 3.085 ? . . H(5) C(12) 3.557 ? . 2_654 H(5) H(1) 3.461 ? . 2_655 H(5) H(2) 3.296 ? . 2_655 H(5) H(3) 3.266 ? . 3_555 H(5) H(4) 1.551 ? . . H(5) H(6) 1.551 ? . . H(5) H(7) 3.586 ? . 2_654 H(5) H(9) 2.734 ? . 2_654 H(5) H(14) 3.520 ? . 2_644 H(6) O(3) 2.340 ? . . H(6) O(4) 1.979 ? . . H(6) C(5) 2.435 ? . . H(6) C(7) 3.566 ? . 2_644 H(6) C(8) 3.388 ? . 2_644 H(6) C(9) 2.944 ? . 2_644 H(6) C(10) 2.869 ? . 2_644 H(6) C(11) 3.273 ? . 2_644 H(6) C(14) 3.455 ? . 2_644 H(6) C(15) 3.302 ? . 2_644 H(6) H(4) 1.551 ? . . H(6) H(5) 1.551 ? . . H(6) H(9) 3.506 ? . 2_654 H(6) H(13) 3.523 ? . 2_644 H(6) H(14) 3.212 ? . 2_644 H(6) H(17) 2.829 ? . 2_644 H(7) O(1) 2.736 ? . 4_655 H(7) C(7) 2.022 ? . . H(7) C(8) 2.643 ? . . H(7) C(11) 3.352 ? . . H(7) C(13) 2.685 ? . . H(7) C(14) 3.170 ? . 4_665 H(7) H(2) 3.250 ? . 1_556 H(7) H(5) 3.586 ? . 2_655 H(7) H(8) 1.551 ? . . H(7) H(9) 1.551 ? . . H(7) H(11) 2.492 ? . . H(7) H(12) 2.593 ? . . H(7) H(13) 3.600 ? . 4_665 H(7) H(14) 3.191 ? . 4_665 H(7) H(15) 2.387 ? . 4_665 H(8) S(2) 3.449 ? . 2_655 H(8) C(7) 2.004 ? . . H(8) C(8) 3.164 ? . . H(8) C(11) 2.821 ? . . H(8) C(15) 3.486 ? . 2_655 H(8) C(16) 3.150 ? . . H(8) H(2) 3.339 ? . 1_556 H(8) H(4) 3.293 ? . 2_665 H(8) H(7) 1.551 ? . . H(8) H(9) 1.551 ? . . H(8) H(10) 3.386 ? . 4_665 H(8) H(11) 3.497 ? . . H(8) H(15) 3.374 ? . 4_665 H(8) H(16) 3.159 ? . 2_655 H(8) H(18) 2.950 ? . 2_655 H(8) H(19) 2.625 ? . . H(8) H(20) 3.554 ? . . H(9) Rh(1) 3.309 ? . . H(9) S(2) 3.486 ? . 2_655 H(9) O(1) 3.162 ? . 4_655 H(9) O(4) 2.540 ? . 2_655 H(9) C(5) 3.388 ? . 2_655 H(9) C(6) 3.116 ? . 2_655 H(9) C(7) 2.013 ? . . H(9) C(8) 3.190 ? . . H(9) C(11) 2.869 ? . . H(9) C(16) 3.224 ? . . H(9) H(2) 3.099 ? . 1_556 H(9) H(5) 2.734 ? . 2_655 H(9) H(6) 3.506 ? . 2_655 H(9) H(7) 1.551 ? . . H(9) H(8) 1.551 ? . . H(9) H(19) 2.676 ? . . H(10) O(2) 3.393 ? . 4_665 H(10) C(7) 3.330 ? . . H(10) C(8) 1.995 ? . . H(10) C(9) 2.656 ? . . H(10) C(14) 2.808 ? . . H(10) H(2) 3.322 ? . 4_665 H(10) H(8) 3.386 ? . 4_664 H(10) H(11) 1.551 ? . . H(10) H(12) 1.551 ? . . H(10) H(14) 2.605 ? . . H(10) H(15) 2.729 ? . . H(10) H(16) 3.340 ? . 3_465 H(10) H(20) 3.548 ? . 3_465 H(10) H(21) 3.046 ? . 3_465 H(11) S(1) 3.119 ? . 4_665 H(11) C(7) 2.852 ? . . H(11) C(8) 2.049 ? . . H(11) C(9) 3.224 ? . . H(11) C(12) 3.065 ? . . H(11) C(16) 3.558 ? . 3_465 H(11) H(4) 3.565 ? . 2_665 H(11) H(7) 2.492 ? . . H(11) H(8) 3.497 ? . . H(11) H(10) 1.551 ? . . H(11) H(12) 1.551 ? . . H(11) H(15) 2.910 ? . 4_665 H(11) H(20) 3.154 ? . 3_465 H(11) H(21) 3.154 ? . 3_465 H(12) Rh(1) 3.294 ? . . H(12) S(1) 3.472 ? . . H(12) O(1) 3.092 ? . 4_655 H(12) C(4) 3.556 ? . 4_655 H(12) C(7) 2.879 ? . . H(12) C(8) 2.037 ? . . H(12) C(9) 3.214 ? . . H(12) C(12) 3.148 ? . . H(12) H(1) 3.203 ? . 4_655 H(12) H(3) 3.075 ? . 4_655 H(12) H(7) 2.593 ? . . H(12) H(10) 1.551 ? . . H(12) H(11) 1.551 ? . . H(12) H(15) 3.450 ? . 4_665 H(12) H(16) 3.223 ? . 3_465 H(12) H(20) 3.373 ? . 3_465 H(12) H(21) 3.562 ? . 3_465 H(13) O(1) 3.041 ? . 1_565 H(13) O(3) 2.756 ? . 1_565 H(13) C(1) 3.155 ? . 1_565 H(13) C(2) 3.003 ? . 1_565 H(13) C(3) 3.275 ? . 1_565 H(13) C(5) 2.953 ? . 1_565 H(13) C(8) 3.347 ? . . H(13) C(9) 2.017 ? . . H(13) C(10) 2.637 ? . . H(13) C(15) 2.715 ? . . H(13) H(6) 3.523 ? . 2_665 H(13) H(7) 3.600 ? . 4_664 H(13) H(14) 1.551 ? . . H(13) H(15) 1.551 ? . . H(13) H(17) 2.534 ? . . H(13) H(18) 2.571 ? . . H(13) H(20) 3.273 ? . 2_654 H(14) O(1) 3.212 ? . 1_565 H(14) O(2) 3.597 ? . 4_665 H(14) C(1) 3.529 ? . 1_565 H(14) C(4) 3.034 ? . 4_665 H(14) C(8) 2.828 ? . . H(14) C(9) 2.011 ? . . H(14) C(10) 3.178 ? . . H(14) C(13) 3.170 ? . . H(14) H(2) 2.536 ? . 4_665 H(14) H(3) 2.785 ? . 4_665 H(14) H(5) 3.520 ? . 2_665 H(14) H(6) 3.212 ? . 2_665 H(14) H(7) 3.191 ? . 4_664 H(14) H(10) 2.605 ? . . H(14) H(13) 1.551 ? . . H(14) H(15) 1.551 ? . . H(14) H(17) 3.542 ? . . H(15) Rh(1) 3.297 ? . . H(15) S(1) 3.335 ? . . H(15) O(1) 3.109 ? . 1_565 H(15) C(8) 2.909 ? . . H(15) C(9) 2.039 ? . . H(15) C(10) 3.199 ? . . H(15) C(12) 3.252 ? . 4_664 H(15) C(13) 3.289 ? . . H(15) C(13) 3.589 ? . 4_664 H(15) H(2) 3.456 ? . 4_665 H(15) H(7) 2.387 ? . 4_664 H(15) H(8) 3.374 ? . 4_664 H(15) H(10) 2.729 ? . . H(15) H(11) 2.910 ? . 4_664 H(15) H(12) 3.450 ? . 4_664 H(15) H(13) 1.551 ? . . H(15) H(14) 1.551 ? . . H(15) H(18) 3.578 ? . . H(15) H(20) 3.476 ? . 2_654 H(16) O(3) 3.284 ? . 2_665 H(16) C(9) 3.358 ? . . H(16) C(10) 2.024 ? . . H(16) C(11) 2.653 ? . . H(16) C(16) 2.716 ? . . H(16) H(1) 2.971 ? . 2_665 H(16) H(4) 3.360 ? . 1_565 H(16) H(8) 3.159 ? . 2_654 H(16) H(10) 3.340 ? . 3_565 H(16) H(12) 3.223 ? . 3_565 H(16) H(17) 1.551 ? . . H(16) H(18) 1.551 ? . . H(16) H(20) 2.559 ? . . H(16) H(21) 2.556 ? . . H(17) S(2) 3.458 ? . 1_565 H(17) O(3) 3.431 ? . 1_565 H(17) O(3) 3.072 ? . 2_665 H(17) O(4) 3.047 ? . 1_565 H(17) C(2) 3.331 ? . 1_565 H(17) C(5) 3.005 ? . 1_565 H(17) C(9) 2.837 ? . . H(17) C(10) 2.014 ? . . H(17) C(11) 3.157 ? . . H(17) C(14) 3.104 ? . . H(17) H(1) 2.832 ? . 2_665 H(17) H(4) 3.307 ? . 1_565 H(17) H(6) 2.829 ? . 2_665 H(17) H(13) 2.534 ? . . H(17) H(14) 3.542 ? . . H(17) H(16) 1.551 ? . . H(17) H(18) 1.551 ? . . H(17) H(20) 3.494 ? . . H(18) Rh(1) 3.266 ? . . H(18) O(3) 3.105 ? . 1_565 H(18) O(4) 3.346 ? . 1_565 H(18) C(5) 3.208 ? . 1_565 H(18) C(6) 3.449 ? . 1_565 H(18) C(9) 2.855 ? . . H(18) C(10) 2.014 ? . . H(18) C(11) 3.199 ? . . H(18) C(14) 3.131 ? . . H(18) C(16) 3.222 ? . 2_654 H(18) H(4) 2.843 ? . 1_565 H(18) H(8) 2.950 ? . 2_654 H(18) H(13) 2.571 ? . . H(18) H(15) 3.578 ? . . H(18) H(16) 1.551 ? . . H(18) H(17) 1.551 ? . . H(18) H(19) 2.967 ? . 2_654 H(18) H(20) 2.771 ? . 2_654 H(19) Rh(1) 3.548 ? . 2_655 H(19) S(1) 3.513 ? . 2_655 H(19) S(2) 3.061 ? . 2_655 H(19) C(1) 3.106 ? . 2_655 H(19) C(2) 2.870 ? . 2_655 H(19) C(5) 3.503 ? . 2_655 H(19) C(7) 2.672 ? . . H(19) C(10) 3.331 ? . . H(19) C(11) 2.006 ? . . H(19) C(12) 2.807 ? . . H(19) H(8) 2.625 ? . . H(19) H(9) 2.676 ? . . H(19) H(18) 2.967 ? . 2_655 H(19) H(20) 1.551 ? . . H(19) H(21) 1.551 ? . . H(20) O(3) 2.798 ? . 2_665 H(20) C(7) 3.180 ? . . H(20) C(10) 2.829 ? . . H(20) C(11) 2.013 ? . . H(20) C(13) 3.548 ? . 3_565 H(20) C(15) 3.093 ? . . H(20) H(8) 3.554 ? . . H(20) H(10) 3.548 ? . 3_565 H(20) H(11) 3.154 ? . 3_565 H(20) H(12) 3.373 ? . 3_565 H(20) H(13) 3.273 ? . 2_655 H(20) H(15) 3.476 ? . 2_655 H(20) H(16) 2.559 ? . . H(20) H(17) 3.494 ? . . H(20) H(18) 2.771 ? . 2_655 H(20) H(19) 1.551 ? . . H(20) H(21) 1.551 ? . . H(21) Rh(1) 3.308 ? . . H(21) S(2) 3.155 ? . . H(21) O(2) 2.963 ? . 2_655 H(21) C(1) 3.450 ? . 2_655 H(21) C(7) 3.220 ? . . H(21) C(10) 2.843 ? . . H(21) C(11) 2.024 ? . . H(21) C(13) 3.432 ? . 3_565 H(21) C(15) 3.120 ? . . H(21) H(10) 3.046 ? . 3_565 H(21) H(11) 3.154 ? . 3_565 H(21) H(12) 3.562 ? . 3_565 H(21) H(16) 2.556 ? . . H(21) H(19) 1.551 ? . . H(21) H(20) 1.551 ? . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_CpCo(2-dpyeds)_dimer.cif' #============================================================================== data___CpCo(Se2C2(2Py)2)_dimer _database_code_depnum_ccdc_archive 'CCDC 788007' #TrackingRef 'CIF_CpCo(2-dpyeds)_dimer.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C34 H26 Co2 N4 Se4 ' _chemical_formula_moiety 'C34 H26 Co2 N4 Se4 ' _chemical_formula_weight 924.31 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 8.1448(18) _cell_length_b 9.515(2) _cell_length_c 10.628(2) _cell_angle_alpha 85.328(6) _cell_angle_beta 70.873(5) _cell_angle_gamma 89.525(7) _cell_volume 775.5(3) _cell_formula_units_Z 1 _cell_measurement_reflns_used 2175 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour darkblue _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.979 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 448.00 _exptl_absorpt_coefficient_mu 5.797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.511 _exptl_absorpt_correction_T_max 0.748 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 6129 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.958 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3408 _reflns_number_gt 2516 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0862 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2526 _refine_ls_number_parameters 212 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.2500\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.94 _refine_diff_density_min -0.55 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Co Co 0.349 0.972 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Se Se -0.093 2.226 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se(1) Se 0.48463(4) 0.42098(4) 0.37175(3) 0.03126(10) Uani 1.00 1 d . . . Se(2) Se 0.73171(6) 0.29994(5) 0.54497(4) 0.04409(12) Uani 1.00 1 d . . . Co(1) Co 0.43517(7) 0.34934(6) 0.59685(5) 0.03453(14) Uani 1.00 1 d . . . N(1) N 0.6750(4) 0.3902(3) 0.0704(3) 0.0364(8) Uani 1.00 1 d . . . N(2) N 1.0872(4) 0.3095(4) 0.1917(4) 0.0531(11) Uani 1.00 1 d . . . C(1) C 0.6955(4) 0.3226(4) 0.2868(3) 0.0321(9) Uani 1.00 1 d . . . C(2) C 0.7988(5) 0.2817(4) 0.3598(3) 0.0343(9) Uani 1.00 1 d . . . C(3) C 0.7262(4) 0.2927(4) 0.1479(3) 0.0302(9) Uani 1.00 1 d . . . C(4) C 0.7961(5) 0.1661(4) 0.1016(3) 0.0374(10) Uani 1.00 1 d . . . C(5) C 0.8184(5) 0.1394(5) -0.0279(4) 0.0466(12) Uani 1.00 1 d . . . C(6) C 0.7670(5) 0.2392(5) -0.1078(4) 0.0469(12) Uani 1.00 1 d . . . C(7) C 0.6979(5) 0.3597(5) -0.0558(4) 0.0444(11) Uani 1.00 1 d . . . C(8) C 0.9786(4) 0.2318(4) 0.3006(3) 0.0346(9) Uani 1.00 1 d . . . C(9) C 1.0282(5) 0.1146(4) 0.3558(4) 0.0410(11) Uani 1.00 1 d . . . C(10) C 1.1941(7) 0.0712(5) 0.2994(5) 0.0630(17) Uani 1.00 1 d . . . C(11) C 1.3078(6) 0.1430(6) 0.1916(6) 0.0613(16) Uani 1.00 1 d . . . C(12) C 1.2539(5) 0.2630(5) 0.1383(5) 0.0568(14) Uani 1.00 1 d . . . C(13) C 0.1712(6) 0.3384(6) 0.6825(6) 0.0708(18) Uani 1.00 1 d . . . C(14) C 0.2470(7) 0.3235(5) 0.7821(4) 0.0630(14) Uani 1.00 1 d . . . C(15) C 0.3521(7) 0.2070(6) 0.7644(5) 0.0664(16) Uani 1.00 1 d . . . C(16) C 0.3363(9) 0.1469(6) 0.6517(7) 0.087(2) Uani 1.00 1 d . . . C(17) C 0.2235(9) 0.2258(8) 0.6049(5) 0.083(2) Uani 1.00 1 d . . . H(1) H 0.8275 0.0983 0.1599 0.046 Uiso 1.00 1 c R . . H(2) H 0.8686 0.0539 -0.0615 0.057 Uiso 1.00 1 c R . . H(3) H 0.7797 0.2235 -0.1976 0.056 Uiso 1.00 1 c R . . H(4) H 0.6618 0.4272 -0.1118 0.053 Uiso 1.00 1 c R . . H(5) H 0.9490 0.0640 0.4319 0.051 Uiso 1.00 1 c R . . H(6) H 1.2291 -0.0123 0.3383 0.084 Uiso 1.00 1 c R . . H(7) H 1.4227 0.1102 0.1543 0.077 Uiso 1.00 1 c R . . H(8) H 1.3329 0.3159 0.0637 0.066 Uiso 1.00 1 c R . . H(9) H 0.0922 0.4086 0.6717 0.080 Uiso 1.00 1 c R . . H(10) H 0.2313 0.3852 0.8509 0.067 Uiso 1.00 1 c R . . H(11) H 0.4197 0.1739 0.8181 0.075 Uiso 1.00 1 c R . . H(12) H 0.3917 0.0638 0.6160 0.090 Uiso 1.00 1 c R . . H(13) H 0.1910 0.2084 0.5294 0.098 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Se(1) 0.0310(2) 0.0406(2) 0.02226(19) 0.00049(16) -0.00881(14) -0.00233(15) Se(2) 0.0506(2) 0.0595(3) 0.0248(2) 0.0162(2) -0.01643(17) -0.00310(18) Co(1) 0.0402(3) 0.0379(3) 0.0217(2) -0.0046(2) -0.0057(2) 0.0010(2) N(1) 0.0445(18) 0.0382(18) 0.0276(15) -0.0009(14) -0.0144(13) 0.0012(13) N(2) 0.043(2) 0.059(2) 0.055(2) 0.0002(18) -0.0135(17) -0.0030(19) C(1) 0.0356(19) 0.035(2) 0.0238(16) 0.0045(15) -0.0072(14) -0.0035(14) C(2) 0.040(2) 0.038(2) 0.0255(17) 0.0011(16) -0.0127(15) 0.0010(15) C(3) 0.0279(17) 0.037(2) 0.0236(16) -0.0032(15) -0.0064(13) 0.0005(14) C(4) 0.042(2) 0.039(2) 0.0335(19) 0.0021(17) -0.0168(16) -0.0013(16) C(5) 0.045(2) 0.056(2) 0.040(2) 0.009(2) -0.0132(18) -0.020(2) C(6) 0.048(2) 0.067(3) 0.0264(19) -0.006(2) -0.0111(17) -0.0095(19) C(7) 0.054(2) 0.051(2) 0.0284(19) -0.011(2) -0.0153(17) 0.0089(17) C(8) 0.0356(19) 0.040(2) 0.0315(18) 0.0014(16) -0.0143(15) -0.0067(16) C(9) 0.054(2) 0.034(2) 0.037(2) 0.0077(18) -0.0193(18) -0.0014(17) C(10) 0.089(3) 0.046(2) 0.075(3) 0.029(2) -0.053(3) -0.019(2) C(11) 0.042(2) 0.069(3) 0.083(3) 0.016(2) -0.028(2) -0.032(3) C(12) 0.038(2) 0.060(3) 0.068(3) -0.006(2) -0.009(2) -0.015(2) C(13) 0.042(2) 0.081(4) 0.078(3) -0.018(2) -0.011(2) 0.025(3) C(14) 0.075(3) 0.057(3) 0.036(2) -0.035(2) 0.012(2) -0.008(2) C(15) 0.081(3) 0.061(3) 0.046(2) -0.012(2) -0.012(2) 0.026(2) C(16) 0.109(5) 0.041(3) 0.076(4) -0.021(3) 0.021(3) -0.008(2) C(17) 0.090(4) 0.108(5) 0.047(3) -0.063(4) -0.017(3) 0.002(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Se(1) Co(1) 2.3362(6) yes . . Se(1) Co(1) 2.3663(7) yes . 2_666 Se(1) C(1) 1.933(3) yes . . Se(2) Co(1) 2.3472(7) yes . . Se(2) C(2) 1.884(3) yes . . Co(1) C(13) 2.042(5) yes . . Co(1) C(14) 2.058(4) yes . . Co(1) C(15) 2.073(5) yes . . Co(1) C(16) 2.058(5) yes . . Co(1) C(17) 2.070(7) yes . . N(1) C(3) 1.345(5) yes . . N(1) C(7) 1.347(5) yes . . N(2) C(8) 1.368(4) yes . . N(2) C(12) 1.374(5) yes . . C(1) C(2) 1.355(6) yes . . C(1) C(3) 1.465(5) yes . . C(2) C(8) 1.483(5) yes . . C(3) C(4) 1.385(5) yes . . C(4) C(5) 1.372(6) yes . . C(5) C(6) 1.376(6) yes . . C(6) C(7) 1.352(6) yes . . C(8) C(9) 1.339(6) yes . . C(9) C(10) 1.362(7) yes . . C(10) C(11) 1.350(7) yes . . C(11) C(12) 1.367(8) yes . . C(13) C(14) 1.387(9) yes . . C(13) C(17) 1.384(9) yes . . C(14) C(15) 1.382(7) yes . . C(15) C(16) 1.411(10) yes . . C(16) C(17) 1.372(11) yes . . C(4) H(1) 0.950 no . . C(5) H(2) 0.950 no . . C(6) H(3) 0.950 no . . C(7) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(10) H(6) 0.950 no . . C(11) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(15) H(11) 0.950 no . . C(16) H(12) 0.950 no . . C(17) H(13) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Co(1) Se(1) Co(1) 90.93(2) yes . . 2_666 Co(1) Se(1) C(1) 101.33(11) yes . . . Co(1) Se(1) C(1) 107.70(12) yes 2_666 . . Co(1) Se(2) C(2) 101.85(13) yes . . . Se(1) Co(1) Se(1) 89.07(2) yes . . 2_666 Se(1) Co(1) Se(2) 89.18(2) yes . . . Se(1) Co(1) C(13) 105.22(19) yes . . . Se(1) Co(1) C(14) 143.94(17) yes . . . Se(1) Co(1) C(15) 153.56(17) yes . . . Se(1) Co(1) C(16) 113.6(2) yes . . . Se(1) Co(1) C(17) 91.40(17) yes . . . Se(1) Co(1) Se(2) 85.43(2) yes 2_666 . . Se(1) Co(1) C(13) 104.98(19) yes 2_666 . . Se(1) Co(1) C(14) 93.68(15) yes 2_666 . . Se(1) Co(1) C(15) 117.19(17) yes 2_666 . . Se(1) Co(1) C(16) 156.9(2) yes 2_666 . . Se(1) Co(1) C(17) 142.6(2) yes 2_666 . . Se(2) Co(1) C(13) 162.13(18) yes . . . Se(2) Co(1) C(14) 126.88(17) yes . . . Se(2) Co(1) C(15) 95.66(16) yes . . . Se(2) Co(1) C(16) 98.6(2) yes . . . Se(2) Co(1) C(17) 131.9(2) yes . . . C(13) Co(1) C(14) 39.6(2) yes . . . C(13) Co(1) C(15) 66.7(2) yes . . . C(13) Co(1) C(16) 66.1(2) yes . . . C(13) Co(1) C(17) 39.3(2) yes . . . C(14) Co(1) C(15) 39.1(2) yes . . . C(14) Co(1) C(16) 65.6(2) yes . . . C(14) Co(1) C(17) 65.4(2) yes . . . C(15) Co(1) C(16) 40.0(2) yes . . . C(15) Co(1) C(17) 66.2(2) yes . . . C(16) Co(1) C(17) 38.8(3) yes . . . C(3) N(1) C(7) 116.6(3) yes . . . C(8) N(2) C(12) 117.4(4) yes . . . Se(1) C(1) C(2) 118.6(2) yes . . . Se(1) C(1) C(3) 116.2(2) yes . . . C(2) C(1) C(3) 125.1(3) yes . . . Se(2) C(2) C(1) 122.0(2) yes . . . Se(2) C(2) C(8) 114.2(3) yes . . . C(1) C(2) C(8) 123.5(3) yes . . . N(1) C(3) C(1) 117.0(3) yes . . . N(1) C(3) C(4) 121.8(3) yes . . . C(1) C(3) C(4) 121.1(3) yes . . . C(3) C(4) C(5) 119.8(4) yes . . . C(4) C(5) C(6) 118.5(4) yes . . . C(5) C(6) C(7) 118.6(4) yes . . . N(1) C(7) C(6) 124.5(4) yes . . . N(2) C(8) C(2) 117.9(3) yes . . . N(2) C(8) C(9) 122.9(3) yes . . . C(2) C(8) C(9) 119.2(3) yes . . . C(8) C(9) C(10) 118.0(3) yes . . . C(9) C(10) C(11) 122.1(5) yes . . . C(10) C(11) C(12) 118.6(4) yes . . . N(2) C(12) C(11) 121.1(4) yes . . . Co(1) C(13) C(14) 70.9(3) yes . . . Co(1) C(13) C(17) 71.4(3) yes . . . C(14) C(13) C(17) 107.2(5) yes . . . Co(1) C(14) C(13) 69.6(2) yes . . . Co(1) C(14) C(15) 71.0(2) yes . . . C(13) C(14) C(15) 109.6(5) yes . . . Co(1) C(15) C(14) 69.9(2) yes . . . Co(1) C(15) C(16) 69.5(3) yes . . . C(14) C(15) C(16) 106.0(5) yes . . . Co(1) C(16) C(15) 70.6(3) yes . . . Co(1) C(16) C(17) 71.0(4) yes . . . C(15) C(16) C(17) 108.7(5) yes . . . Co(1) C(17) C(13) 69.2(4) yes . . . Co(1) C(17) C(16) 70.1(4) yes . . . C(13) C(17) C(16) 108.5(6) yes . . . C(3) C(4) H(1) 119.7 no . . . C(5) C(4) H(1) 120.5 no . . . C(4) C(5) H(2) 120.6 no . . . C(6) C(5) H(2) 120.9 no . . . C(5) C(6) H(3) 120.6 no . . . C(7) C(6) H(3) 120.8 no . . . N(1) C(7) H(4) 117.8 no . . . C(6) C(7) H(4) 117.7 no . . . C(8) C(9) H(5) 120.3 no . . . C(10) C(9) H(5) 121.7 no . . . C(9) C(10) H(6) 117.9 no . . . C(11) C(10) H(6) 120.0 no . . . C(10) C(11) H(7) 120.3 no . . . C(12) C(11) H(7) 121.1 no . . . N(2) C(12) H(8) 119.2 no . . . C(11) C(12) H(8) 119.7 no . . . Co(1) C(13) H(9) 125.9 no . . . C(14) C(13) H(9) 127.2 no . . . C(17) C(13) H(9) 125.5 no . . . Co(1) C(14) H(10) 124.7 no . . . C(13) C(14) H(10) 125.2 no . . . C(15) C(14) H(10) 125.1 no . . . Co(1) C(15) H(11) 125.8 no . . . C(14) C(15) H(11) 126.7 no . . . C(16) C(15) H(11) 127.3 no . . . Co(1) C(16) H(12) 125.8 no . . . C(15) C(16) H(12) 125.6 no . . . C(17) C(16) H(12) 125.7 no . . . Co(1) C(17) H(13) 124.3 no . . . C(13) C(17) H(13) 125.8 no . . . C(16) C(17) H(13) 125.7 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Co(1) Se(1) Co(1) Se(2) -89.25(2) ? . . 2_666 2_666 Co(1) Se(1) Co(1) C(13) 105.5(2) ? . . 2_666 2_666 Co(1) Se(1) Co(1) C(14) 144.01(17) ? . . 2_666 2_666 Co(1) Se(1) Co(1) C(15) 176.72(18) ? . . 2_666 2_666 Co(1) Se(1) Co(1) C(16) 169.4(5) ? . . 2_666 2_666 Co(1) Se(1) Co(1) C(17) 91.1(2) ? . . 2_666 2_666 Co(1) Se(1) Co(1) Se(2) -85.44(2) ? 2_666 . . . Co(1) Se(1) Co(1) C(13) 105.28(19) ? 2_666 . . . Co(1) Se(1) Co(1) C(14) 95.0(2) ? 2_666 . . . Co(1) Se(1) Co(1) C(15) 173.4(3) ? 2_666 . . . Co(1) Se(1) Co(1) C(16) 175.5(2) ? 2_666 . . . Co(1) Se(1) Co(1) C(17) 142.6(2) ? 2_666 . . . Co(1) Se(1) C(1) C(2) -22.6(3) ? . . . . Co(1) Se(1) C(1) C(3) 154.8(2) ? . . . . C(1) Se(1) Co(1) Se(1) 108.27(12) ? . . . 2_666 C(1) Se(1) Co(1) Se(2) 22.83(12) ? . . . . C(1) Se(1) Co(1) C(13) -146.5(2) ? . . . . C(1) Se(1) Co(1) C(14) -156.8(2) ? . . . . C(1) Se(1) Co(1) C(15) -78.3(3) ? . . . . C(1) Se(1) Co(1) C(16) -76.2(2) ? . . . . C(1) Se(1) Co(1) C(17) -109.1(2) ? . . . . Co(1) Se(1) C(1) C(2) 72.1(3) ? 2_666 . . . Co(1) Se(1) C(1) C(3) -110.6(2) ? 2_666 . . . C(1) Se(1) Co(1) Se(1) -102.21(12) ? . . 2_666 2_666 C(1) Se(1) Co(1) Se(2) 168.54(12) ? . . 2_666 2_666 C(1) Se(1) Co(1) C(13) 3.3(2) ? . . 2_666 2_666 C(1) Se(1) Co(1) C(14) 41.8(2) ? . . 2_666 2_666 C(1) Se(1) Co(1) C(15) 74.5(2) ? . . 2_666 2_666 C(1) Se(1) Co(1) C(16) 67.2(5) ? . . 2_666 2_666 C(1) Se(1) Co(1) C(17) -11.1(3) ? . . 2_666 2_666 Co(1) Se(2) C(2) C(1) 12.7(3) ? . . . . Co(1) Se(2) C(2) C(8) -172.6(2) ? . . . . C(2) Se(2) Co(1) Se(1) -20.48(12) ? . . . . C(2) Se(2) Co(1) Se(1) -109.61(12) ? . . . 2_666 C(2) Se(2) Co(1) C(13) 123.7(6) ? . . . . C(2) Se(2) Co(1) C(14) 159.2(2) ? . . . . C(2) Se(2) Co(1) C(15) 133.5(2) ? . . . . C(2) Se(2) Co(1) C(16) 93.3(2) ? . . . . C(2) Se(2) Co(1) C(17) 70.7(2) ? . . . . Se(1) Co(1) C(13) C(14) -170.5(2) ? . . . . Se(1) Co(1) C(13) C(17) 73.0(3) ? . . . . Se(1) Co(1) C(14) C(13) 15.7(4) ? . . . . Se(1) Co(1) C(14) C(15) 136.2(3) ? . . . . Se(1) Co(1) C(15) C(14) -113.8(4) ? . . . . Se(1) Co(1) C(15) C(16) 2.9(6) ? . . . . Se(1) Co(1) C(16) C(15) -178.6(3) ? . . . . Se(1) Co(1) C(16) C(17) -59.9(3) ? . . . . Se(1) Co(1) C(17) C(13) -112.6(3) ? . . . . Se(1) Co(1) C(17) C(16) 127.5(3) ? . . . . Se(1) Co(1) C(13) C(14) -77.3(3) ? 2_666 . . . Se(1) Co(1) C(13) C(17) 166.2(3) ? 2_666 . . . Se(1) Co(1) C(14) C(13) 109.2(3) ? 2_666 . . . Se(1) Co(1) C(14) C(15) -130.3(3) ? 2_666 . . . Se(1) Co(1) C(15) C(14) 58.8(3) ? 2_666 . . . Se(1) Co(1) C(15) C(16) 175.6(3) ? 2_666 . . . Se(1) Co(1) C(16) C(15) -10.1(8) ? 2_666 . . . Se(1) Co(1) C(16) C(17) 108.5(6) ? 2_666 . . . Se(1) Co(1) C(17) C(13) -22.3(5) ? 2_666 . . . Se(1) Co(1) C(17) C(16) -142.2(3) ? 2_666 . . . Se(2) Co(1) C(13) C(14) 46.8(8) ? . . . . Se(2) Co(1) C(13) C(17) -69.7(8) ? . . . . Se(2) Co(1) C(14) C(13) -163.7(3) ? . . . . Se(2) Co(1) C(14) C(15) -43.3(4) ? . . . . Se(2) Co(1) C(15) C(14) 146.6(3) ? . . . . Se(2) Co(1) C(15) C(16) -96.7(3) ? . . . . Se(2) Co(1) C(16) C(15) 88.5(3) ? . . . . Se(2) Co(1) C(16) C(17) -152.8(3) ? . . . . Se(2) Co(1) C(17) C(13) 157.2(3) ? . . . . Se(2) Co(1) C(17) C(16) 37.4(4) ? . . . . C(13) Co(1) C(14) C(15) 120.5(5) ? . . . . C(14) Co(1) C(13) C(17) -116.5(5) ? . . . . C(13) Co(1) C(15) C(14) -36.7(3) ? . . . . C(13) Co(1) C(15) C(16) 80.1(4) ? . . . . C(15) Co(1) C(13) C(14) 36.3(3) ? . . . . C(15) Co(1) C(13) C(17) -80.2(4) ? . . . . C(13) Co(1) C(16) C(15) -81.7(4) ? . . . . C(13) Co(1) C(16) C(17) 37.0(3) ? . . . . C(16) Co(1) C(13) C(14) 80.0(4) ? . . . . C(16) Co(1) C(13) C(17) -36.5(4) ? . . . . C(13) Co(1) C(17) C(16) -119.9(5) ? . . . . C(17) Co(1) C(13) C(14) 116.5(5) ? . . . . C(14) Co(1) C(15) C(16) 116.7(5) ? . . . . C(15) Co(1) C(14) C(13) -120.5(5) ? . . . . C(14) Co(1) C(16) C(15) -38.2(3) ? . . . . C(14) Co(1) C(16) C(17) 80.5(3) ? . . . . C(16) Co(1) C(14) C(13) -81.5(4) ? . . . . C(16) Co(1) C(14) C(15) 39.0(4) ? . . . . C(14) Co(1) C(17) C(13) 38.8(3) ? . . . . C(14) Co(1) C(17) C(16) -81.1(3) ? . . . . C(17) Co(1) C(14) C(13) -38.6(4) ? . . . . C(17) Co(1) C(14) C(15) 81.9(4) ? . . . . C(15) Co(1) C(16) C(17) 118.7(5) ? . . . . C(16) Co(1) C(15) C(14) -116.7(5) ? . . . . C(15) Co(1) C(17) C(13) 81.8(4) ? . . . . C(15) Co(1) C(17) C(16) -38.0(3) ? . . . . C(17) Co(1) C(15) C(14) -79.8(4) ? . . . . C(17) Co(1) C(15) C(16) 37.0(4) ? . . . . C(16) Co(1) C(17) C(13) 119.9(5) ? . . . . C(17) Co(1) C(16) C(15) -118.7(5) ? . . . . C(3) N(1) C(7) C(6) 0.3(6) ? . . . . C(7) N(1) C(3) C(1) -177.6(3) ? . . . . C(7) N(1) C(3) C(4) -1.1(5) ? . . . . C(8) N(2) C(12) C(11) 0.6(8) ? . . . . C(12) N(2) C(8) C(2) 179.5(4) ? . . . . C(12) N(2) C(8) C(9) 0.1(5) ? . . . . Se(1) C(1) C(2) Se(2) 6.8(4) ? . . . . Se(1) C(1) C(2) C(8) -167.4(3) ? . . . . Se(1) C(1) C(3) N(1) 35.6(4) ? . . . . Se(1) C(1) C(3) C(4) -141.0(3) ? . . . . C(2) C(1) C(3) N(1) -147.3(3) ? . . . . C(2) C(1) C(3) C(4) 36.2(5) ? . . . . C(3) C(1) C(2) Se(2) -170.3(2) ? . . . . C(3) C(1) C(2) C(8) 15.6(6) ? . . . . Se(2) C(2) C(8) N(2) -127.4(3) ? . . . . Se(2) C(2) C(8) C(9) 52.0(5) ? . . . . C(1) C(2) C(8) N(2) 47.2(6) ? . . . . C(1) C(2) C(8) C(9) -133.4(4) ? . . . . N(1) C(3) C(4) C(5) 1.6(5) ? . . . . C(1) C(3) C(4) C(5) 178.0(3) ? . . . . C(3) C(4) C(5) C(6) -1.2(6) ? . . . . C(4) C(5) C(6) C(7) 0.5(6) ? . . . . C(5) C(6) C(7) N(1) 0.0(6) ? . . . . N(2) C(8) C(9) C(10) -0.6(7) ? . . . . C(2) C(8) C(9) C(10) -180.0(4) ? . . . . C(8) C(9) C(10) C(11) 0.5(9) ? . . . . C(9) C(10) C(11) C(12) 0.2(7) ? . . . . C(10) C(11) C(12) N(2) -0.7(9) ? . . . . Co(1) C(13) C(14) C(15) -59.9(3) ? . . . . Co(1) C(13) C(17) C(16) 59.3(4) ? . . . . C(14) C(13) C(17) Co(1) -62.3(3) ? . . . . C(14) C(13) C(17) C(16) -2.9(6) ? . . . . C(17) C(13) C(14) Co(1) 62.6(3) ? . . . . C(17) C(13) C(14) C(15) 2.7(6) ? . . . . Co(1) C(14) C(15) C(16) -60.4(3) ? . . . . C(13) C(14) C(15) Co(1) 59.0(3) ? . . . . C(13) C(14) C(15) C(16) -1.4(6) ? . . . . Co(1) C(15) C(16) C(17) -61.2(4) ? . . . . C(14) C(15) C(16) Co(1) 60.7(3) ? . . . . C(14) C(15) C(16) C(17) -0.4(6) ? . . . . Co(1) C(16) C(17) C(13) -58.8(4) ? . . . . C(15) C(16) C(17) Co(1) 60.9(4) ? . . . . C(15) C(16) C(17) C(13) 2.1(7) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N(1) C(12) 3.472(5) ? . 1_455 N(2) C(7) 3.570(5) ? . 2_765 C(3) C(11) 3.577(6) ? . 1_455 C(6) C(13) 3.405(6) ? . 1_654 C(7) N(2) 3.570(5) ? . 2_765 C(9) C(9) 3.517(5) ? . 2_756 C(11) C(3) 3.577(6) ? . 1_655 C(12) N(1) 3.472(5) ? . 1_655 C(13) C(6) 3.405(6) ? . 1_456 Se(1) H(4) 3.553 ? . 2_665 Se(2) H(3) 2.922 ? . 1_556 Se(2) H(6) 2.971 ? . 2_756 N(1) H(4) 3.161 ? . 2_665 N(1) H(7) 3.259 ? . 1_455 N(1) H(8) 2.905 ? . 1_455 N(1) H(8) 3.043 ? . 2_765 N(2) H(4) 3.127 ? . 2_765 N(2) H(10) 3.437 ? . 1_654 C(3) H(7) 3.012 ? . 1_455 C(3) H(8) 3.598 ? . 1_455 C(4) H(2) 3.364 ? . 2_755 C(4) H(7) 2.950 ? . 1_455 C(4) H(11) 3.598 ? . 2_656 C(4) H(12) 3.481 ? . 2_656 C(5) H(2) 3.465 ? . 2_755 C(5) H(7) 3.170 ? . 1_455 C(6) H(6) 3.387 ? . 2_755 C(6) H(7) 3.393 ? . 1_455 C(6) H(8) 3.508 ? . 1_455 C(6) H(9) 3.239 ? . 1_654 C(6) H(11) 3.252 ? . 1_554 C(7) H(4) 3.597 ? . 2_665 C(7) H(7) 3.404 ? . 1_455 C(7) H(8) 2.843 ? . 1_455 C(7) H(8) 3.091 ? . 2_765 C(7) H(9) 3.554 ? . 1_654 C(7) H(11) 3.535 ? . 1_554 C(8) H(13) 3.409 ? . 1_655 C(9) H(2) 3.483 ? . 2_755 C(9) H(5) 2.767 ? . 2_756 C(9) H(6) 3.312 ? . 2_756 C(9) H(13) 2.802 ? . 1_655 C(9) H(13) 3.489 ? . 2_656 C(10) H(2) 3.069 ? . 2_755 C(10) H(3) 3.067 ? . 2_755 C(10) H(5) 2.901 ? . 2_756 C(10) H(13) 2.857 ? . 1_655 C(11) H(2) 3.042 ? . 2_755 C(11) H(3) 3.556 ? . 2_755 C(11) H(13) 3.507 ? . 1_655 C(12) H(2) 3.426 ? . 2_755 C(12) H(4) 3.002 ? . 2_765 C(12) H(10) 3.241 ? . 1_654 C(12) H(11) 3.400 ? . 1_654 C(13) H(3) 3.187 ? . 1_456 C(14) H(8) 3.284 ? . 1_456 C(15) H(1) 3.184 ? . 2_656 C(15) H(8) 3.381 ? . 1_456 C(16) H(1) 2.962 ? . 2_656 C(16) H(5) 3.455 ? . 2_656 C(17) H(3) 3.534 ? . 1_456 C(17) H(5) 3.214 ? . 2_656 H(1) C(15) 3.184 ? . 2_656 H(1) C(16) 2.962 ? . 2_656 H(1) H(2) 2.795 ? . 2_755 H(1) H(7) 3.317 ? . 1_455 H(1) H(11) 3.239 ? . 2_656 H(1) H(12) 2.811 ? . 2_656 H(2) C(4) 3.364 ? . 2_755 H(2) C(5) 3.465 ? . 2_755 H(2) C(9) 3.483 ? . 2_755 H(2) C(10) 3.069 ? . 2_755 H(2) C(11) 3.042 ? . 2_755 H(2) C(12) 3.426 ? . 2_755 H(2) H(1) 2.795 ? . 2_755 H(2) H(2) 2.987 ? . 2_755 H(2) H(6) 3.342 ? . 2_755 H(2) H(7) 3.300 ? . 2_755 H(2) H(11) 3.477 ? . 2_656 H(3) Se(2) 2.922 ? . 1_554 H(3) C(10) 3.067 ? . 2_755 H(3) C(11) 3.556 ? . 2_755 H(3) C(13) 3.187 ? . 1_654 H(3) C(17) 3.534 ? . 1_654 H(3) H(6) 2.615 ? . 2_755 H(3) H(7) 3.516 ? . 2_755 H(3) H(9) 2.978 ? . 1_654 H(3) H(11) 2.922 ? . 1_554 H(4) Se(1) 3.553 ? . 2_665 H(4) N(1) 3.161 ? . 2_665 H(4) N(2) 3.127 ? . 2_765 H(4) C(7) 3.597 ? . 2_665 H(4) C(12) 3.002 ? . 2_765 H(4) H(4) 3.300 ? . 2_665 H(4) H(8) 2.868 ? . 1_455 H(4) H(8) 2.541 ? . 2_765 H(4) H(9) 3.519 ? . 1_654 H(4) H(11) 3.404 ? . 1_554 H(5) C(9) 2.767 ? . 2_756 H(5) C(10) 2.901 ? . 2_756 H(5) C(16) 3.455 ? . 2_656 H(5) C(17) 3.214 ? . 2_656 H(5) H(5) 2.179 ? . 2_756 H(5) H(6) 2.410 ? . 2_756 H(5) H(12) 3.244 ? . 2_656 H(5) H(13) 2.908 ? . 1_655 H(5) H(13) 2.785 ? . 2_656 H(6) Se(2) 2.971 ? . 2_756 H(6) C(6) 3.387 ? . 2_755 H(6) C(9) 3.312 ? . 2_756 H(6) H(2) 3.342 ? . 2_755 H(6) H(3) 2.615 ? . 2_755 H(6) H(5) 2.410 ? . 2_756 H(6) H(11) 3.246 ? . 2_756 H(6) H(12) 3.307 ? . 2_756 H(6) H(13) 2.984 ? . 1_655 H(7) N(1) 3.259 ? . 1_655 H(7) C(3) 3.012 ? . 1_655 H(7) C(4) 2.950 ? . 1_655 H(7) C(5) 3.170 ? . 1_655 H(7) C(6) 3.393 ? . 1_655 H(7) C(7) 3.404 ? . 1_655 H(7) H(1) 3.317 ? . 1_655 H(7) H(2) 3.300 ? . 2_755 H(7) H(3) 3.516 ? . 2_755 H(7) H(11) 3.583 ? . 1_654 H(7) H(11) 3.017 ? . 2_756 H(7) H(12) 3.564 ? . 2_756 H(8) N(1) 2.905 ? . 1_655 H(8) N(1) 3.043 ? . 2_765 H(8) C(3) 3.598 ? . 1_655 H(8) C(6) 3.508 ? . 1_655 H(8) C(7) 2.843 ? . 1_655 H(8) C(7) 3.091 ? . 2_765 H(8) C(14) 3.284 ? . 1_654 H(8) C(15) 3.381 ? . 1_654 H(8) H(4) 2.868 ? . 1_655 H(8) H(4) 2.541 ? . 2_765 H(8) H(10) 2.685 ? . 1_654 H(8) H(11) 2.914 ? . 1_654 H(9) C(6) 3.239 ? . 1_456 H(9) C(7) 3.554 ? . 1_456 H(9) H(3) 2.978 ? . 1_456 H(9) H(4) 3.519 ? . 1_456 H(10) N(2) 3.437 ? . 1_456 H(10) C(12) 3.241 ? . 1_456 H(10) H(8) 2.685 ? . 1_456 H(11) C(4) 3.598 ? . 2_656 H(11) C(6) 3.252 ? . 1_556 H(11) C(7) 3.535 ? . 1_556 H(11) C(12) 3.400 ? . 1_456 H(11) H(1) 3.239 ? . 2_656 H(11) H(2) 3.477 ? . 2_656 H(11) H(3) 2.922 ? . 1_556 H(11) H(4) 3.404 ? . 1_556 H(11) H(6) 3.246 ? . 2_756 H(11) H(7) 3.583 ? . 1_456 H(11) H(7) 3.017 ? . 2_756 H(11) H(8) 2.914 ? . 1_456 H(12) C(4) 3.481 ? . 2_656 H(12) H(1) 2.811 ? . 2_656 H(12) H(5) 3.244 ? . 2_656 H(12) H(6) 3.307 ? . 2_756 H(12) H(7) 3.564 ? . 2_756 H(12) H(12) 2.876 ? . 2_656 H(13) C(8) 3.409 ? . 1_455 H(13) C(9) 2.802 ? . 1_455 H(13) C(9) 3.489 ? . 2_656 H(13) C(10) 2.857 ? . 1_455 H(13) C(11) 3.507 ? . 1_455 H(13) H(5) 2.908 ? . 1_455 H(13) H(5) 2.785 ? . 2_656 H(13) H(6) 2.984 ? . 1_455 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_CpCo(2-dpyedt).cif' data___CpCo(S2C2(2Py)2) _database_code_depnum_ccdc_archive 'CCDC 788008' #TrackingRef 'CIF_CpCo(2-dpyedt).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C17 H13 Co N2 S2 ' _chemical_formula_moiety 'C17 H13 Co N2 S2 ' _chemical_formula_weight 368.36 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.3955(7) _cell_length_b 11.4390(11) _cell_length_c 18.0505(16) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 1527.0(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2533 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour purple _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752.00 _exptl_absorpt_coefficient_mu 1.393 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.668 _exptl_absorpt_correction_T_max 0.986 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 12011 _diffrn_reflns_av_R_equivalents 0.070 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3491 _reflns_number_gt 1857 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0626 _refine_ls_wR_factor_ref 0.1425 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1886 _refine_ls_number_parameters 212 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.95 _refine_diff_density_min -0.99 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Co Co 0.349 0.972 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co(1) Co -0.05544(18) 0.15129(12) 0.14455(7) 0.0441(3) Uani 1.00 1 d . . . S(1) S -0.0712(3) 0.2052(2) 0.25479(14) 0.0472(7) Uani 1.00 1 d . . . S(2) S 0.1828(3) 0.0580(2) 0.16764(14) 0.0485(7) Uani 1.00 1 d . . . N(1) N 0.1340(10) 0.0562(7) 0.4225(4) 0.042(2) Uani 1.00 1 d . . . N(2) N 0.4875(8) 0.0869(7) 0.3376(4) 0.045(2) Uani 1.00 1 d . . . C(1) C 0.1019(10) 0.1406(8) 0.3021(5) 0.037(2) Uani 1.00 1 d . . . C(2) C 0.2182(11) 0.0756(8) 0.2608(5) 0.038(2) Uani 1.00 1 d . . . C(3) C 0.0991(12) 0.1513(9) 0.3827(5) 0.041(2) Uani 1.00 1 d . . . C(4) C 0.0485(15) 0.2567(8) 0.4158(5) 0.052(3) Uani 1.00 1 d . . . C(5) C 0.0334(15) 0.2599(11) 0.4924(6) 0.060(3) Uani 1.00 1 d . . . C(6) C 0.0689(14) 0.1617(10) 0.5317(5) 0.058(3) Uani 1.00 1 d . . . C(7) C 0.1195(14) 0.0640(10) 0.4958(5) 0.054(3) Uani 1.00 1 d . . . C(8) C 0.3927(11) 0.0246(8) 0.2870(5) 0.038(2) Uani 1.00 1 d . . . C(9) C 0.4591(13) -0.0814(8) 0.2618(5) 0.048(3) Uani 1.00 1 d . . . C(10) C 0.6241(14) -0.1227(10) 0.2858(6) 0.065(4) Uani 1.00 1 d . . . C(11) C 0.7203(15) -0.0568(10) 0.3364(6) 0.065(3) Uani 1.00 1 d . . . C(12) C 0.6481(11) 0.0450(10) 0.3609(6) 0.052(3) Uani 1.00 1 d . . . C(13) C -0.0744(16) 0.2369(11) 0.0461(5) 0.063(3) Uani 1.00 1 d . . . C(14) C -0.2208(16) 0.2691(10) 0.0928(6) 0.061(3) Uani 1.00 1 d . . . C(15) C -0.3138(16) 0.1651(12) 0.1094(6) 0.069(4) Uani 1.00 1 d . . . C(16) C -0.2246(16) 0.0722(11) 0.0719(7) 0.073(4) Uani 1.00 1 d . . . C(17) C -0.0776(18) 0.1173(10) 0.0347(6) 0.069(4) Uani 1.00 1 d . . . H(1) H 0.0286 0.3240 0.3861 0.062 Uiso 1.00 1 c R . . H(2) H -0.0026 0.3295 0.5171 0.072 Uiso 1.00 1 c R . . H(3) H 0.0583 0.1623 0.5841 0.069 Uiso 1.00 1 c R . . H(4) H 0.1443 -0.0038 0.5244 0.065 Uiso 1.00 1 c R . . H(5) H 0.3891 -0.1261 0.2280 0.058 Uiso 1.00 1 c R . . H(6) H 0.6723 -0.1942 0.2676 0.078 Uiso 1.00 1 c R . . H(7) H 0.8332 -0.0832 0.3551 0.078 Uiso 1.00 1 c R . . H(8) H 0.7144 0.0907 0.3954 0.063 Uiso 1.00 1 c R . . H(9) H 0.0136 0.2891 0.0267 0.075 Uiso 1.00 1 c R . . H(10) H -0.2493 0.3452 0.1102 0.073 Uiso 1.00 1 c R . . H(11) H -0.4174 0.1589 0.1402 0.083 Uiso 1.00 1 c R . . H(12) H -0.2586 -0.0078 0.0741 0.088 Uiso 1.00 1 c R . . H(13) H 0.0061 0.0734 0.0060 0.082 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co(1) 0.0486(7) 0.0462(7) 0.0375(6) -0.0027(7) -0.0055(6) 0.0020(7) S(1) 0.0461(13) 0.0539(16) 0.0417(14) 0.0087(13) -0.0022(12) -0.0001(12) S(2) 0.0532(15) 0.0550(17) 0.0375(14) 0.0065(13) 0.0003(11) -0.0059(13) N(1) 0.045(4) 0.048(5) 0.034(4) 0.005(3) 0.010(3) -0.000(4) N(2) 0.037(4) 0.049(4) 0.049(5) 0.001(3) -0.002(3) -0.004(4) C(1) 0.027(4) 0.029(5) 0.055(5) 0.001(4) 0.000(3) -0.005(4) C(2) 0.040(4) 0.039(5) 0.036(5) -0.010(4) 0.003(4) 0.007(4) C(3) 0.048(5) 0.037(5) 0.040(4) -0.002(5) -0.004(3) 0.002(4) C(4) 0.070(6) 0.035(5) 0.049(6) 0.012(6) -0.007(6) 0.002(4) C(5) 0.063(6) 0.069(8) 0.049(6) 0.004(6) -0.010(6) -0.027(6) C(6) 0.054(6) 0.074(8) 0.046(5) -0.009(7) 0.008(5) -0.009(6) C(7) 0.071(7) 0.055(7) 0.036(5) 0.000(5) -0.007(4) -0.000(5) C(8) 0.032(4) 0.043(6) 0.039(5) 0.006(4) 0.002(3) 0.005(4) C(9) 0.052(5) 0.045(6) 0.048(6) -0.004(5) 0.013(5) -0.006(4) C(10) 0.057(6) 0.061(8) 0.075(8) 0.023(5) 0.009(5) -0.003(6) C(11) 0.064(7) 0.064(7) 0.067(8) 0.016(6) -0.009(6) 0.000(7) C(12) 0.033(5) 0.072(7) 0.052(6) 0.000(4) 0.002(4) -0.016(6) C(13) 0.066(7) 0.082(9) 0.040(6) -0.009(7) -0.008(6) 0.017(6) C(14) 0.090(8) 0.051(7) 0.041(6) 0.008(6) -0.010(6) 0.004(5) C(15) 0.063(7) 0.084(9) 0.060(7) -0.013(7) -0.010(6) 0.005(7) C(16) 0.067(7) 0.048(7) 0.103(10) -0.015(6) -0.041(7) -0.001(7) C(17) 0.078(8) 0.085(10) 0.043(6) 0.006(7) -0.017(6) -0.025(6) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Co(1) S(1) 2.087(2) yes . . Co(1) S(2) 2.102(2) yes . . Co(1) C(13) 2.034(11) yes . . Co(1) C(14) 2.045(12) yes . . Co(1) C(15) 2.019(11) yes . . Co(1) C(16) 2.026(12) yes . . Co(1) C(17) 2.028(11) yes . . S(1) C(1) 1.707(8) yes . . S(2) C(2) 1.714(9) yes . . N(1) C(3) 1.329(13) yes . . N(1) C(7) 1.331(12) yes . . N(2) C(8) 1.355(11) yes . . N(2) C(12) 1.348(11) yes . . C(1) C(2) 1.360(12) yes . . C(1) C(3) 1.460(13) yes . . C(2) C(8) 1.493(12) yes . . C(3) C(4) 1.396(14) yes . . C(4) C(5) 1.387(14) yes . . C(5) C(6) 1.355(16) yes . . C(6) C(7) 1.345(16) yes . . C(8) C(9) 1.386(13) yes . . C(9) C(10) 1.378(15) yes . . C(10) C(11) 1.382(16) yes . . C(11) C(12) 1.355(16) yes . . C(13) C(14) 1.421(16) yes . . C(13) C(17) 1.384(17) yes . . C(14) C(15) 1.406(18) yes . . C(15) C(16) 1.422(18) yes . . C(16) C(17) 1.378(18) yes . . C(4) H(1) 0.950 no . . C(5) H(2) 0.950 no . . C(6) H(3) 0.950 no . . C(7) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(10) H(6) 0.950 no . . C(11) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(13) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(15) H(11) 0.950 no . . C(16) H(12) 0.950 no . . C(17) H(13) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Co(1) S(2) 90.44(11) yes . . . S(1) Co(1) C(13) 133.4(3) yes . . . S(1) Co(1) C(14) 102.0(3) yes . . . S(1) Co(1) C(15) 102.9(3) yes . . . S(1) Co(1) C(16) 135.7(3) yes . . . S(1) Co(1) C(17) 170.1(3) yes . . . S(2) Co(1) C(13) 118.4(3) yes . . . S(2) Co(1) C(14) 157.9(3) yes . . . S(2) Co(1) C(15) 153.5(4) yes . . . S(2) Co(1) C(16) 114.8(3) yes . . . S(2) Co(1) C(17) 99.5(3) yes . . . C(13) Co(1) C(14) 40.8(4) yes . . . C(13) Co(1) C(15) 67.8(4) yes . . . C(13) Co(1) C(16) 66.9(5) yes . . . C(13) Co(1) C(17) 39.8(4) yes . . . C(14) Co(1) C(15) 40.5(5) yes . . . C(14) Co(1) C(16) 68.3(4) yes . . . C(14) Co(1) C(17) 68.4(4) yes . . . C(15) Co(1) C(16) 41.2(5) yes . . . C(15) Co(1) C(17) 68.4(5) yes . . . C(16) Co(1) C(17) 39.7(5) yes . . . Co(1) S(1) C(1) 107.9(3) yes . . . Co(1) S(2) C(2) 105.3(3) yes . . . C(3) N(1) C(7) 117.8(9) yes . . . C(8) N(2) C(12) 118.6(8) yes . . . S(1) C(1) C(2) 115.9(7) yes . . . S(1) C(1) C(3) 116.9(6) yes . . . C(2) C(1) C(3) 127.0(8) yes . . . S(2) C(2) C(1) 120.4(6) yes . . . S(2) C(2) C(8) 113.4(6) yes . . . C(1) C(2) C(8) 125.9(8) yes . . . N(1) C(3) C(1) 117.8(8) yes . . . N(1) C(3) C(4) 121.9(8) yes . . . C(1) C(3) C(4) 120.1(8) yes . . . C(3) C(4) C(5) 118.1(9) yes . . . C(4) C(5) C(6) 119.0(11) yes . . . C(5) C(6) C(7) 119.4(9) yes . . . N(1) C(7) C(6) 123.9(10) yes . . . N(2) C(8) C(2) 117.1(7) yes . . . N(2) C(8) C(9) 119.9(7) yes . . . C(2) C(8) C(9) 123.0(8) yes . . . C(8) C(9) C(10) 120.7(9) yes . . . C(9) C(10) C(11) 118.5(10) yes . . . C(10) C(11) C(12) 118.8(10) yes . . . N(2) C(12) C(11) 123.5(9) yes . . . Co(1) C(13) C(14) 70.0(6) yes . . . Co(1) C(13) C(17) 69.8(6) yes . . . C(14) C(13) C(17) 109.3(10) yes . . . Co(1) C(14) C(13) 69.2(6) yes . . . Co(1) C(14) C(15) 68.8(6) yes . . . C(13) C(14) C(15) 106.3(10) yes . . . Co(1) C(15) C(14) 70.7(6) yes . . . Co(1) C(15) C(16) 69.7(7) yes . . . C(14) C(15) C(16) 107.7(10) yes . . . Co(1) C(16) C(15) 69.2(7) yes . . . Co(1) C(16) C(17) 70.2(7) yes . . . C(15) C(16) C(17) 108.6(11) yes . . . Co(1) C(17) C(13) 70.3(6) yes . . . Co(1) C(17) C(16) 70.0(7) yes . . . C(13) C(17) C(16) 108.1(11) yes . . . C(3) C(4) H(1) 120.0 no . . . C(5) C(4) H(1) 121.9 no . . . C(4) C(5) H(2) 120.8 no . . . C(6) C(5) H(2) 120.2 no . . . C(5) C(6) H(3) 120.1 no . . . C(7) C(6) H(3) 120.6 no . . . N(1) C(7) H(4) 118.0 no . . . C(6) C(7) H(4) 118.1 no . . . C(8) C(9) H(5) 119.2 no . . . C(10) C(9) H(5) 120.0 no . . . C(9) C(10) H(6) 121.2 no . . . C(11) C(10) H(6) 120.3 no . . . C(10) C(11) H(7) 120.9 no . . . C(12) C(11) H(7) 120.3 no . . . N(2) C(12) H(8) 117.6 no . . . C(11) C(12) H(8) 118.9 no . . . Co(1) C(13) H(9) 125.3 no . . . C(14) C(13) H(9) 125.3 no . . . C(17) C(13) H(9) 125.3 no . . . Co(1) C(14) H(10) 125.9 no . . . C(13) C(14) H(10) 127.1 no . . . C(15) C(14) H(10) 126.6 no . . . Co(1) C(15) H(11) 125.0 no . . . C(14) C(15) H(11) 125.6 no . . . C(16) C(15) H(11) 126.7 no . . . Co(1) C(16) H(12) 124.6 no . . . C(15) C(16) H(12) 125.3 no . . . C(17) C(16) H(12) 126.1 no . . . Co(1) C(17) H(13) 125.5 no . . . C(13) C(17) H(13) 126.3 no . . . C(16) C(17) H(13) 125.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Co(1) S(2) C(2) 2.2(3) ? . . . . S(2) Co(1) S(1) C(1) -3.2(3) ? . . . . S(1) Co(1) C(13) C(14) -48.7(8) ? . . . . S(1) Co(1) C(13) C(17) -169.3(6) ? . . . . C(13) Co(1) S(1) C(1) -134.7(5) ? . . . . S(1) Co(1) C(14) C(13) 146.1(6) ? . . . . S(1) Co(1) C(14) C(15) -96.0(6) ? . . . . C(14) Co(1) S(1) C(1) -164.8(4) ? . . . . S(1) Co(1) C(15) C(14) 93.4(6) ? . . . . S(1) Co(1) C(15) C(16) -148.4(6) ? . . . . C(15) Co(1) S(1) C(1) 153.7(5) ? . . . . S(1) Co(1) C(16) C(15) 46.9(9) ? . . . . S(1) Co(1) C(16) C(17) 166.8(5) ? . . . . C(16) Co(1) S(1) C(1) 124.2(6) ? . . . . S(1) Co(1) C(17) C(13) 51(2) ? . . . . S(1) Co(1) C(17) C(16) -68(2) ? . . . . C(17) Co(1) S(1) C(1) -178(2) ? . . . . S(2) Co(1) C(13) C(14) -170.3(5) ? . . . . S(2) Co(1) C(13) C(17) 69.1(8) ? . . . . C(13) Co(1) S(2) C(2) 143.9(5) ? . . . . S(2) Co(1) C(14) C(13) 23.2(13) ? . . . . S(2) Co(1) C(14) C(15) 141.2(8) ? . . . . C(14) Co(1) S(2) C(2) 126.9(9) ? . . . . S(2) Co(1) C(15) C(14) -148.0(6) ? . . . . S(2) Co(1) C(15) C(16) -29.8(12) ? . . . . C(15) Co(1) S(2) C(2) -119.0(8) ? . . . . S(2) Co(1) C(16) C(15) 165.9(6) ? . . . . S(2) Co(1) C(16) C(17) -74.2(7) ? . . . . C(16) Co(1) S(2) C(2) -140.1(5) ? . . . . S(2) Co(1) C(17) C(13) -123.6(7) ? . . . . S(2) Co(1) C(17) C(16) 117.7(7) ? . . . . C(17) Co(1) S(2) C(2) -178.7(4) ? . . . . C(13) Co(1) C(14) C(15) 118.0(9) ? . . . . C(14) Co(1) C(13) C(17) -120.6(10) ? . . . . C(13) Co(1) C(15) C(14) -38.5(6) ? . . . . C(13) Co(1) C(15) C(16) 79.7(7) ? . . . . C(15) Co(1) C(13) C(14) 38.2(7) ? . . . . C(15) Co(1) C(13) C(17) -82.3(8) ? . . . . C(13) Co(1) C(16) C(15) -82.3(7) ? . . . . C(13) Co(1) C(16) C(17) 37.6(7) ? . . . . C(16) Co(1) C(13) C(14) 83.0(7) ? . . . . C(16) Co(1) C(13) C(17) -37.6(7) ? . . . . C(13) Co(1) C(17) C(16) -118.8(11) ? . . . . C(17) Co(1) C(13) C(14) 120.6(10) ? . . . . C(14) Co(1) C(15) C(16) 118.2(9) ? . . . . C(15) Co(1) C(14) C(13) -118.0(9) ? . . . . C(14) Co(1) C(16) C(15) -38.0(7) ? . . . . C(14) Co(1) C(16) C(17) 81.9(7) ? . . . . C(16) Co(1) C(14) C(13) -79.3(7) ? . . . . C(16) Co(1) C(14) C(15) 38.7(7) ? . . . . C(14) Co(1) C(17) C(13) 37.2(7) ? . . . . C(14) Co(1) C(17) C(16) -81.6(8) ? . . . . C(17) Co(1) C(14) C(13) -36.4(7) ? . . . . C(17) Co(1) C(14) C(15) 81.6(7) ? . . . . C(15) Co(1) C(16) C(17) 119.9(10) ? . . . . C(16) Co(1) C(15) C(14) -118.2(9) ? . . . . C(15) Co(1) C(17) C(13) 80.9(8) ? . . . . C(15) Co(1) C(17) C(16) -37.9(7) ? . . . . C(17) Co(1) C(15) C(14) -81.6(7) ? . . . . C(17) Co(1) C(15) C(16) 36.6(7) ? . . . . C(16) Co(1) C(17) C(13) 118.8(11) ? . . . . C(17) Co(1) C(16) C(15) -119.9(10) ? . . . . Co(1) S(1) C(1) C(2) 3.8(8) ? . . . . Co(1) S(1) C(1) C(3) -170.3(6) ? . . . . Co(1) S(2) C(2) C(1) -0.4(6) ? . . . . Co(1) S(2) C(2) C(8) -174.5(5) ? . . . . C(3) N(1) C(7) C(6) 1.1(14) ? . . . . C(7) N(1) C(3) C(1) -175.5(8) ? . . . . C(7) N(1) C(3) C(4) -0.0(12) ? . . . . C(8) N(2) C(12) C(11) -0.1(13) ? . . . . C(12) N(2) C(8) C(2) -178.2(8) ? . . . . C(12) N(2) C(8) C(9) 1.7(13) ? . . . . S(1) C(1) C(2) S(2) -2.3(10) ? . . . . S(1) C(1) C(2) C(8) 171.0(7) ? . . . . S(1) C(1) C(3) N(1) 135.2(7) ? . . . . S(1) C(1) C(3) C(4) -40.4(11) ? . . . . C(2) C(1) C(3) N(1) -38.2(13) ? . . . . C(2) C(1) C(3) C(4) 146.2(10) ? . . . . C(3) C(1) C(2) S(2) 171.2(7) ? . . . . C(3) C(1) C(2) C(8) -15.5(15) ? . . . . S(2) C(2) C(8) N(2) 139.6(7) ? . . . . S(2) C(2) C(8) C(9) -40.3(11) ? . . . . C(1) C(2) C(8) N(2) -34.0(13) ? . . . . C(1) C(2) C(8) C(9) 146.0(10) ? . . . . N(1) C(3) C(4) C(5) -0.6(13) ? . . . . C(1) C(3) C(4) C(5) 174.8(9) ? . . . . C(3) C(4) C(5) C(6) 0.3(12) ? . . . . C(4) C(5) C(6) C(7) 0.7(13) ? . . . . C(5) C(6) C(7) N(1) -1.4(16) ? . . . . N(2) C(8) C(9) C(10) -2.2(14) ? . . . . C(2) C(8) C(9) C(10) 177.7(9) ? . . . . C(8) C(9) C(10) C(11) 1.0(16) ? . . . . C(9) C(10) C(11) C(12) 0.7(15) ? . . . . C(10) C(11) C(12) N(2) -1.1(17) ? . . . . Co(1) C(13) C(14) C(15) -59.1(7) ? . . . . Co(1) C(13) C(17) C(16) 60.1(8) ? . . . . C(14) C(13) C(17) Co(1) -59.0(8) ? . . . . C(14) C(13) C(17) C(16) 1.1(13) ? . . . . C(17) C(13) C(14) Co(1) 58.9(8) ? . . . . C(17) C(13) C(14) C(15) -0.2(10) ? . . . . Co(1) C(14) C(15) C(16) -60.1(8) ? . . . . C(13) C(14) C(15) Co(1) 59.3(7) ? . . . . C(13) C(14) C(15) C(16) -0.8(13) ? . . . . Co(1) C(15) C(16) C(17) -59.4(9) ? . . . . C(14) C(15) C(16) Co(1) 60.8(8) ? . . . . C(14) C(15) C(16) C(17) 1.5(14) ? . . . . Co(1) C(16) C(17) C(13) -60.3(8) ? . . . . C(15) C(16) C(17) Co(1) 58.7(8) ? . . . . C(15) C(16) C(17) C(13) -1.6(14) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Co(1) C(1) 3.076(9) ? . . Co(1) C(2) 3.041(8) ? . . S(1) S(2) 2.973(3) ? . . S(1) C(2) 2.606(9) ? . . S(1) C(3) 2.702(9) ? . . S(1) C(4) 3.094(10) ? . . S(1) C(12) 3.367(10) ? . 1_455 S(1) C(14) 3.210(11) ? . . S(1) C(15) 3.212(12) ? . . S(2) S(1) 2.973(3) ? . . S(2) C(1) 2.673(9) ? . . S(2) C(8) 2.682(9) ? . . S(2) C(9) 3.100(10) ? . . S(2) C(13) 3.553(12) ? . . S(2) C(16) 3.477(12) ? . . S(2) C(17) 3.151(12) ? . . N(1) N(2) 3.051(10) ? . . N(1) C(1) 2.390(12) ? . . N(1) C(2) 2.993(11) ? . . N(1) C(4) 2.382(13) ? . . N(1) C(5) 2.752(15) ? . . N(1) C(6) 2.361(13) ? . . N(1) C(8) 3.127(11) ? . . N(1) C(14) 3.358(15) ? . 3_545 N(2) N(1) 3.051(10) ? . . N(2) C(1) 2.987(10) ? . . N(2) C(2) 2.430(11) ? . . N(2) C(3) 3.075(11) ? . . N(2) C(5) 3.551(14) ? . 2_556 N(2) C(9) 2.372(12) ? . . N(2) C(10) 2.765(14) ? . . N(2) C(11) 2.380(13) ? . . C(1) Co(1) 3.076(9) ? . . C(1) S(2) 2.673(9) ? . . C(1) N(1) 2.390(12) ? . . C(1) N(2) 2.987(10) ? . . C(1) C(4) 2.475(13) ? . . C(1) C(8) 2.542(11) ? . . C(2) Co(1) 3.041(8) ? . . C(2) S(1) 2.606(9) ? . . C(2) N(1) 2.993(11) ? . . C(2) N(2) 2.430(11) ? . . C(2) C(3) 2.524(12) ? . . C(2) C(9) 2.530(13) ? . . C(3) S(1) 2.702(9) ? . . C(3) N(2) 3.075(11) ? . . C(3) C(2) 2.524(12) ? . . C(3) C(5) 2.386(15) ? . . C(3) C(6) 2.701(13) ? . . C(3) C(7) 2.277(14) ? . . C(3) C(8) 3.131(12) ? . . C(3) C(12) 3.572(12) ? . 1_455 C(4) S(1) 3.094(10) ? . . C(4) N(1) 2.382(13) ? . . C(4) C(1) 2.475(13) ? . . C(4) C(6) 2.362(14) ? . . C(4) C(7) 2.686(15) ? . . C(5) N(1) 2.752(15) ? . . C(5) N(2) 3.551(14) ? . 2_456 C(5) C(3) 2.386(15) ? . . C(5) C(6) 3.577(15) ? . 2_456 C(5) C(7) 2.330(17) ? . . C(5) C(12) 3.566(16) ? . 2_456 C(6) N(1) 2.361(13) ? . . C(6) C(3) 2.701(13) ? . . C(6) C(4) 2.362(14) ? . . C(6) C(5) 3.577(15) ? . 2_556 C(7) C(3) 2.277(14) ? . . C(7) C(4) 2.686(15) ? . . C(7) C(5) 2.330(17) ? . . C(7) C(16) 3.584(16) ? . 4_455 C(8) S(2) 2.682(9) ? . . C(8) N(1) 3.127(11) ? . . C(8) C(1) 2.542(11) ? . . C(8) C(3) 3.131(12) ? . . C(8) C(10) 2.402(14) ? . . C(8) C(11) 2.745(14) ? . . C(8) C(12) 2.324(12) ? . . C(9) S(2) 3.100(10) ? . . C(9) N(2) 2.372(12) ? . . C(9) C(2) 2.530(13) ? . . C(9) C(11) 2.372(15) ? . . C(9) C(12) 2.691(14) ? . . C(9) C(14) 3.594(15) ? . 3_545 C(10) N(2) 2.765(14) ? . . C(10) C(8) 2.402(14) ? . . C(10) C(12) 2.355(16) ? . . C(11) N(2) 2.380(13) ? . . C(11) C(8) 2.745(14) ? . . C(11) C(9) 2.372(15) ? . . C(12) S(1) 3.367(10) ? . 1_655 C(12) C(3) 3.572(12) ? . 1_655 C(12) C(5) 3.566(16) ? . 2_556 C(12) C(8) 2.324(12) ? . . C(12) C(9) 2.691(14) ? . . C(12) C(10) 2.355(16) ? . . C(13) S(2) 3.553(12) ? . . C(13) C(15) 2.262(17) ? . . C(13) C(15) 3.584(16) ? . 2_555 C(13) C(16) 2.237(17) ? . . C(14) S(1) 3.210(11) ? . . C(14) N(1) 3.358(15) ? . 3_555 C(14) C(9) 3.594(15) ? . 3_555 C(14) C(16) 2.284(17) ? . . C(14) C(17) 2.289(17) ? . . C(15) S(1) 3.212(12) ? . . C(15) C(13) 2.262(17) ? . . C(15) C(13) 3.584(16) ? . 2_455 C(15) C(17) 2.274(17) ? . . C(16) S(2) 3.477(12) ? . . C(16) C(7) 3.584(16) ? . 4_454 C(16) C(13) 2.237(17) ? . . C(16) C(14) 2.284(17) ? . . C(17) S(2) 3.151(12) ? . . C(17) C(14) 2.289(17) ? . . C(17) C(15) 2.274(17) ? . . Co(1) H(7) 3.453 ? . 3_655 Co(1) H(9) 2.697 ? . . Co(1) H(10) 2.713 ? . . Co(1) H(11) 2.680 ? . . Co(1) H(12) 2.681 ? . . Co(1) H(13) 2.693 ? . . S(1) H(1) 2.829 ? . . S(1) H(5) 3.057 ? . 3_555 S(1) H(6) 3.192 ? . 3_655 S(1) H(7) 3.590 ? . 3_655 S(1) H(8) 3.266 ? . 1_455 S(1) H(10) 3.333 ? . . S(1) H(11) 3.334 ? . . S(2) H(1) 3.248 ? . 3_545 S(2) H(3) 3.505 ? . 4_554 S(2) H(4) 2.950 ? . 4_554 S(2) H(5) 2.819 ? . . S(2) H(6) 3.248 ? . 3_655 S(2) H(11) 3.212 ? . 1_655 S(2) H(13) 3.201 ? . . N(1) H(1) 3.228 ? . . N(1) H(2) 3.182 ? . 2_556 N(1) H(3) 3.209 ? . . N(1) H(4) 1.964 ? . . N(1) H(7) 2.996 ? . 1_455 N(1) H(8) 3.166 ? . 1_455 N(1) H(9) 3.372 ? . 3_545 N(1) H(10) 2.627 ? . 3_545 N(1) H(13) 3.399 ? . 4_555 N(2) H(2) 2.794 ? . 2_556 N(2) H(3) 3.241 ? . 2_556 N(2) H(5) 3.223 ? . . N(2) H(6) 3.358 ? . 3_655 N(2) H(7) 3.228 ? . . N(2) H(8) 1.976 ? . . N(2) H(10) 3.411 ? . 3_545 N(2) H(13) 3.551 ? . 4_555 C(1) H(1) 2.643 ? . . C(1) H(6) 2.819 ? . 3_655 C(1) H(7) 3.379 ? . 1_455 C(1) H(8) 3.371 ? . 1_455 C(2) H(5) 2.697 ? . . C(2) H(6) 2.803 ? . 3_655 C(2) H(10) 3.524 ? . 3_545 C(2) H(11) 3.592 ? . 1_655 C(3) H(1) 2.044 ? . . C(3) H(2) 3.255 ? . . C(3) H(2) 3.464 ? . 2_556 C(3) H(4) 3.130 ? . . C(3) H(7) 3.364 ? . 1_455 C(3) H(8) 2.937 ? . 1_455 C(4) H(2) 2.044 ? . . C(4) H(3) 3.226 ? . . C(4) H(8) 3.137 ? . 1_455 C(4) H(12) 3.115 ? . 3_555 C(5) H(1) 2.054 ? . . C(5) H(2) 3.585 ? . 2_556 C(5) H(3) 2.007 ? . . C(5) H(4) 3.179 ? . . C(5) H(8) 3.518 ? . 1_455 C(5) H(8) 2.970 ? . 2_456 C(5) H(12) 3.357 ? . 3_555 C(5) H(13) 3.598 ? . 3_555 C(6) H(1) 3.232 ? . . C(6) H(2) 2.008 ? . . C(6) H(2) 3.291 ? . 2_556 C(6) H(4) 1.978 ? . . C(6) H(5) 3.579 ? . 4_555 C(6) H(8) 3.303 ? . 2_456 C(6) H(12) 2.991 ? . 4_455 C(7) H(2) 3.191 ? . . C(7) H(2) 3.058 ? . 2_556 C(7) H(3) 2.002 ? . . C(7) H(8) 3.515 ? . 1_455 C(7) H(9) 3.320 ? . 3_545 C(7) H(10) 3.294 ? . 3_545 C(7) H(12) 3.087 ? . 4_455 C(7) H(13) 3.189 ? . 4_555 C(8) H(5) 2.027 ? . . C(8) H(6) 3.265 ? . . C(8) H(6) 3.399 ? . 3_655 C(8) H(8) 3.172 ? . . C(8) H(10) 2.963 ? . 3_545 C(8) H(11) 3.369 ? . 1_655 C(9) H(3) 3.340 ? . 4_554 C(9) H(6) 2.040 ? . . C(9) H(7) 3.239 ? . . C(9) H(10) 2.906 ? . 3_545 C(9) H(11) 3.471 ? . 3_545 C(10) H(5) 2.028 ? . . C(10) H(7) 2.039 ? . . C(10) H(8) 3.212 ? . . C(10) H(10) 3.367 ? . 3_545 C(10) H(11) 3.219 ? . 3_545 C(11) H(5) 3.234 ? . . C(11) H(6) 2.034 ? . . C(11) H(8) 1.996 ? . . C(11) H(13) 3.495 ? . 4_555 C(12) H(2) 2.856 ? . 2_556 C(12) H(3) 3.555 ? . 2_556 C(12) H(6) 3.217 ? . . C(12) H(7) 2.009 ? . . C(12) H(13) 3.162 ? . 4_555 C(13) H(4) 3.268 ? . 3_555 C(13) H(7) 3.255 ? . 3_655 C(13) H(9) 3.331 ? . 2_455 C(13) H(10) 2.133 ? . . C(13) H(11) 3.182 ? . . C(13) H(12) 3.154 ? . . C(13) H(13) 2.092 ? . . C(14) H(4) 3.398 ? . 3_555 C(14) H(7) 3.458 ? . 3_655 C(14) H(9) 2.117 ? . . C(14) H(9) 2.992 ? . 2_455 C(14) H(11) 2.106 ? . . C(14) H(12) 3.198 ? . . C(14) H(13) 3.206 ? . . C(14) H(13) 3.242 ? . 2_455 C(15) H(4) 3.425 ? . 4_454 C(15) H(9) 3.179 ? . . C(15) H(9) 2.817 ? . 2_455 C(15) H(10) 2.115 ? . . C(15) H(12) 2.118 ? . . C(15) H(13) 3.191 ? . . C(16) H(1) 3.277 ? . 3_545 C(16) H(4) 3.314 ? . 4_454 C(16) H(9) 3.151 ? . . C(16) H(9) 3.071 ? . 2_455 C(16) H(10) 3.204 ? . . C(16) H(11) 2.131 ? . . C(16) H(13) 2.079 ? . . C(17) H(2) 3.473 ? . 3_545 C(17) H(4) 3.462 ? . 4_554 C(17) H(9) 2.083 ? . . C(17) H(9) 3.393 ? . 2_455 C(17) H(10) 3.205 ? . . C(17) H(10) 3.594 ? . 2_555 C(17) H(11) 3.190 ? . . C(17) H(12) 2.085 ? . . H(1) S(1) 2.829 ? . . H(1) S(2) 3.248 ? . 3_555 H(1) N(1) 3.228 ? . . H(1) C(1) 2.643 ? . . H(1) C(3) 2.044 ? . . H(1) C(5) 2.054 ? . . H(1) C(6) 3.232 ? . . H(1) C(16) 3.277 ? . 3_555 H(1) H(2) 2.377 ? . . H(1) H(3) 3.523 ? . 2_456 H(1) H(6) 3.554 ? . 3_655 H(1) H(8) 3.542 ? . 1_455 H(1) H(12) 2.667 ? . 3_555 H(1) H(13) 3.464 ? . 3_555 H(2) N(1) 3.182 ? . 2_456 H(2) N(2) 2.794 ? . 2_456 H(2) C(3) 3.255 ? . . H(2) C(3) 3.464 ? . 2_456 H(2) C(4) 2.044 ? . . H(2) C(5) 3.585 ? . 2_456 H(2) C(6) 2.008 ? . . H(2) C(6) 3.291 ? . 2_456 H(2) C(7) 3.191 ? . . H(2) C(7) 3.058 ? . 2_456 H(2) C(12) 2.856 ? . 2_456 H(2) C(17) 3.473 ? . 3_555 H(2) H(1) 2.377 ? . . H(2) H(3) 2.308 ? . . H(2) H(4) 3.370 ? . 2_456 H(2) H(8) 2.431 ? . 2_456 H(2) H(12) 3.146 ? . 3_555 H(2) H(13) 2.821 ? . 3_555 H(3) S(2) 3.505 ? . 4_555 H(3) N(1) 3.209 ? . . H(3) N(2) 3.241 ? . 2_456 H(3) C(4) 3.226 ? . . H(3) C(5) 2.007 ? . . H(3) C(7) 2.002 ? . . H(3) C(9) 3.340 ? . 4_555 H(3) C(12) 3.555 ? . 2_456 H(3) H(1) 3.523 ? . 2_556 H(3) H(2) 2.308 ? . . H(3) H(4) 2.275 ? . . H(3) H(5) 2.657 ? . 4_555 H(3) H(8) 3.075 ? . 2_456 H(3) H(12) 2.840 ? . 4_455 H(4) S(2) 2.950 ? . 4_555 H(4) N(1) 1.964 ? . . H(4) C(3) 3.130 ? . . H(4) C(5) 3.179 ? . . H(4) C(6) 1.978 ? . . H(4) C(13) 3.268 ? . 3_545 H(4) C(14) 3.398 ? . 3_545 H(4) C(15) 3.425 ? . 4_455 H(4) C(16) 3.314 ? . 4_455 H(4) C(17) 3.462 ? . 4_555 H(4) H(2) 3.370 ? . 2_556 H(4) H(3) 2.275 ? . . H(4) H(9) 2.797 ? . 3_545 H(4) H(10) 3.081 ? . 3_545 H(4) H(11) 3.214 ? . 4_455 H(4) H(12) 2.993 ? . 4_455 H(4) H(13) 2.725 ? . 4_555 H(5) S(1) 3.057 ? . 3_545 H(5) S(2) 2.819 ? . . H(5) N(2) 3.223 ? . . H(5) C(2) 2.697 ? . . H(5) C(6) 3.579 ? . 4_554 H(5) C(8) 2.027 ? . . H(5) C(10) 2.028 ? . . H(5) C(11) 3.234 ? . . H(5) H(3) 2.657 ? . 4_554 H(5) H(6) 2.347 ? . . H(5) H(10) 3.116 ? . 3_545 H(5) H(11) 3.429 ? . 3_545 H(6) S(1) 3.192 ? . 3_645 H(6) S(2) 3.248 ? . 3_645 H(6) N(2) 3.358 ? . 3_645 H(6) C(1) 2.819 ? . 3_645 H(6) C(2) 2.803 ? . 3_645 H(6) C(8) 3.265 ? . . H(6) C(8) 3.399 ? . 3_645 H(6) C(9) 2.040 ? . . H(6) C(11) 2.034 ? . . H(6) C(12) 3.217 ? . . H(6) H(1) 3.554 ? . 3_645 H(6) H(5) 2.347 ? . . H(6) H(7) 2.349 ? . . H(6) H(11) 3.024 ? . 3_545 H(7) Co(1) 3.453 ? . 3_645 H(7) S(1) 3.590 ? . 3_645 H(7) N(1) 2.996 ? . 1_655 H(7) N(2) 3.228 ? . . H(7) C(1) 3.379 ? . 1_655 H(7) C(3) 3.364 ? . 1_655 H(7) C(9) 3.239 ? . . H(7) C(10) 2.039 ? . . H(7) C(12) 2.009 ? . . H(7) C(13) 3.255 ? . 3_645 H(7) C(14) 3.458 ? . 3_645 H(7) H(6) 2.349 ? . . H(7) H(8) 2.293 ? . . H(7) H(9) 2.823 ? . 3_645 H(7) H(10) 3.245 ? . 3_645 H(8) S(1) 3.266 ? . 1_655 H(8) N(1) 3.166 ? . 1_655 H(8) N(2) 1.976 ? . . H(8) C(1) 3.371 ? . 1_655 H(8) C(3) 2.937 ? . 1_655 H(8) C(4) 3.137 ? . 1_655 H(8) C(5) 3.518 ? . 1_655 H(8) C(5) 2.970 ? . 2_556 H(8) C(6) 3.303 ? . 2_556 H(8) C(7) 3.515 ? . 1_655 H(8) C(8) 3.172 ? . . H(8) C(10) 3.212 ? . . H(8) C(11) 1.996 ? . . H(8) H(1) 3.542 ? . 1_655 H(8) H(2) 2.431 ? . 2_556 H(8) H(3) 3.075 ? . 2_556 H(8) H(7) 2.293 ? . . H(8) H(12) 3.378 ? . 4_555 H(8) H(13) 3.190 ? . 4_555 H(9) Co(1) 2.697 ? . . H(9) N(1) 3.372 ? . 3_555 H(9) C(7) 3.320 ? . 3_555 H(9) C(13) 3.331 ? . 2_555 H(9) C(14) 2.117 ? . . H(9) C(14) 2.992 ? . 2_555 H(9) C(15) 3.179 ? . . H(9) C(15) 2.817 ? . 2_555 H(9) C(16) 3.151 ? . . H(9) C(16) 3.071 ? . 2_555 H(9) C(17) 2.083 ? . . H(9) C(17) 3.393 ? . 2_555 H(9) H(4) 2.797 ? . 3_555 H(9) H(7) 2.823 ? . 3_655 H(9) H(10) 2.543 ? . . H(9) H(10) 3.397 ? . 2_555 H(9) H(11) 3.113 ? . 2_555 H(9) H(12) 3.522 ? . 2_555 H(9) H(13) 2.496 ? . . H(10) Co(1) 2.713 ? . . H(10) S(1) 3.333 ? . . H(10) N(1) 2.627 ? . 3_555 H(10) N(2) 3.411 ? . 3_555 H(10) C(2) 3.524 ? . 3_555 H(10) C(7) 3.294 ? . 3_555 H(10) C(8) 2.963 ? . 3_555 H(10) C(9) 2.906 ? . 3_555 H(10) C(10) 3.367 ? . 3_555 H(10) C(13) 2.133 ? . . H(10) C(15) 2.115 ? . . H(10) C(16) 3.204 ? . . H(10) C(17) 3.205 ? . . H(10) C(17) 3.594 ? . 2_455 H(10) H(4) 3.081 ? . 3_555 H(10) H(5) 3.116 ? . 3_555 H(10) H(7) 3.245 ? . 3_655 H(10) H(9) 2.543 ? . . H(10) H(9) 3.397 ? . 2_455 H(10) H(11) 2.526 ? . . H(10) H(13) 2.923 ? . 2_455 H(11) Co(1) 2.680 ? . . H(11) S(1) 3.334 ? . . H(11) S(2) 3.212 ? . 1_455 H(11) C(2) 3.592 ? . 1_455 H(11) C(8) 3.369 ? . 1_455 H(11) C(9) 3.471 ? . 3_555 H(11) C(10) 3.219 ? . 3_555 H(11) C(13) 3.182 ? . . H(11) C(14) 2.106 ? . . H(11) C(16) 2.131 ? . . H(11) C(17) 3.190 ? . . H(11) H(4) 3.214 ? . 4_454 H(11) H(5) 3.429 ? . 3_555 H(11) H(6) 3.024 ? . 3_555 H(11) H(9) 3.113 ? . 2_455 H(11) H(10) 2.526 ? . . H(11) H(12) 2.538 ? . . H(12) Co(1) 2.681 ? . . H(12) C(4) 3.115 ? . 3_545 H(12) C(5) 3.357 ? . 3_545 H(12) C(6) 2.991 ? . 4_454 H(12) C(7) 3.087 ? . 4_454 H(12) C(13) 3.154 ? . . H(12) C(14) 3.198 ? . . H(12) C(15) 2.118 ? . . H(12) C(17) 2.085 ? . . H(12) H(1) 2.667 ? . 3_545 H(12) H(2) 3.146 ? . 3_545 H(12) H(3) 2.840 ? . 4_454 H(12) H(4) 2.993 ? . 4_454 H(12) H(8) 3.378 ? . 4_554 H(12) H(9) 3.522 ? . 2_455 H(12) H(11) 2.538 ? . . H(12) H(13) 2.491 ? . . H(13) Co(1) 2.693 ? . . H(13) S(2) 3.201 ? . . H(13) N(1) 3.399 ? . 4_554 H(13) N(2) 3.551 ? . 4_554 H(13) C(5) 3.598 ? . 3_545 H(13) C(7) 3.189 ? . 4_554 H(13) C(11) 3.495 ? . 4_554 H(13) C(12) 3.162 ? . 4_554 H(13) C(13) 2.092 ? . . H(13) C(14) 3.206 ? . . H(13) C(14) 3.242 ? . 2_555 H(13) C(15) 3.191 ? . . H(13) C(16) 2.079 ? . . H(13) H(1) 3.464 ? . 3_545 H(13) H(2) 2.821 ? . 3_545 H(13) H(4) 2.725 ? . 4_554 H(13) H(8) 3.190 ? . 4_554 H(13) H(9) 2.496 ? . . H(13) H(10) 2.923 ? . 2_555 H(13) H(12) 2.491 ? . . #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_CpCo(S2C2(CO2Et)(H)).cif' #============================================================================== data___CpCo(S2C2(COOEt,H)) _database_code_depnum_ccdc_archive 'CCDC 788009' #TrackingRef 'CIF_CpCo(S2C2(CO2Et)(H)).cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C10 H11 Co O2 S2 ' _chemical_formula_moiety 'C10 H11 Co O2 S2 ' _chemical_formula_weight 286.25 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 8.2278(11) _cell_length_b 16.183(2) _cell_length_c 9.3757(15) _cell_angle_alpha 90.0000 _cell_angle_beta 112.322(2) _cell_angle_gamma 90.0000 _cell_volume 1154.9(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2326 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour purple _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584.00 _exptl_absorpt_coefficient_mu 1.823 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.646 _exptl_absorpt_correction_T_max 0.955 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 8916 _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2638 _reflns_number_gt 1540 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0966 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1560 _refine_ls_number_parameters 147 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.2000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.47 _refine_diff_density_min -0.27 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Co Co 0.349 0.972 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co(1) Co 0.40143(7) 0.41745(3) 0.16629(6) 0.03904(15) Uani 1.00 1 d . . . S(1) S 0.62071(15) 0.44012(7) 0.36889(12) 0.0504(3) Uani 1.00 1 d . . . S(2) S 0.53771(15) 0.32614(7) 0.09528(13) 0.0526(3) Uani 1.00 1 d . . . O(1) O 0.9852(4) 0.4138(2) 0.6070(3) 0.0720(11) Uani 1.00 1 d . . . O(2) O 1.0713(3) 0.3295(2) 0.4597(3) 0.0614(9) Uani 1.00 1 d . . . C(1) C 0.7809(5) 0.3756(2) 0.3594(4) 0.0421(10) Uani 1.00 1 d . . . C(2) C 0.7427(5) 0.3246(2) 0.2365(4) 0.0458(11) Uani 1.00 1 d . . . C(3) C 0.9535(5) 0.3768(3) 0.4880(5) 0.0504(12) Uani 1.00 1 d . . . C(4) C 1.2423(6) 0.3206(3) 0.5831(6) 0.0709(16) Uani 1.00 1 d . . . C(5) C 1.2399(7) 0.2521(3) 0.6871(6) 0.0849(19) Uani 1.00 1 d . . . C(6) C 0.2633(6) 0.5238(3) 0.1037(7) 0.0759(17) Uani 1.00 1 d . . . C(7) C 0.2157(6) 0.4819(3) 0.2130(5) 0.0684(15) Uani 1.00 1 d . . . C(8) C 0.1497(6) 0.4053(3) 0.1489(6) 0.0634(15) Uani 1.00 1 d . . . C(9) C 0.1554(5) 0.4015(3) 0.0047(6) 0.0663(15) Uani 1.00 1 d . . . C(10) C 0.2241(6) 0.4726(4) -0.0243(5) 0.0691(17) Uani 1.00 1 d . . . H(1) H 0.8289 0.2873 0.2301 0.054 Uiso 1.00 1 c R . . H(2) H 1.3277 0.3094 0.5402 0.081 Uiso 1.00 1 c R . . H(3) H 1.2724 0.3702 0.6416 0.081 Uiso 1.00 1 c R . . H(4) H 1.2061 0.2723 0.7669 0.094 Uiso 1.00 1 c R . . H(5) H 1.3520 0.2265 0.7312 0.094 Uiso 1.00 1 c R . . H(6) H 1.1560 0.2128 0.6271 0.094 Uiso 1.00 1 c R . . H(7) H 0.3128 0.5776 0.1143 0.085 Uiso 1.00 1 c R . . H(8) H 0.2260 0.5025 0.3110 0.078 Uiso 1.00 1 c R . . H(9) H 0.1070 0.3637 0.1972 0.078 Uiso 1.00 1 c R . . H(10) H 0.1178 0.3558 -0.0638 0.074 Uiso 1.00 1 c R . . H(11) H 0.2428 0.4852 -0.1158 0.083 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co(1) 0.0335(2) 0.0445(3) 0.0365(2) 0.0045(2) 0.0103(2) 0.0020(2) S(1) 0.0397(5) 0.0634(7) 0.0416(5) 0.0130(4) 0.0082(4) -0.0100(4) S(2) 0.0430(5) 0.0580(7) 0.0503(6) 0.0058(5) 0.0104(4) -0.0140(5) O(1) 0.0492(19) 0.099(2) 0.0541(19) 0.0146(18) 0.0038(15) -0.0244(18) O(2) 0.0369(15) 0.086(2) 0.0538(18) 0.0189(15) 0.0089(14) -0.0076(16) C(1) 0.0344(19) 0.049(2) 0.041(2) 0.0030(18) 0.0120(16) 0.0035(18) C(2) 0.036(2) 0.046(2) 0.053(2) 0.0086(17) 0.0133(18) -0.0004(18) C(3) 0.038(2) 0.063(2) 0.048(2) 0.009(2) 0.0127(19) 0.004(2) C(4) 0.039(2) 0.089(4) 0.075(3) 0.014(2) 0.010(2) -0.011(2) C(5) 0.066(3) 0.102(4) 0.067(3) 0.026(3) 0.003(2) -0.010(3) C(6) 0.048(2) 0.053(3) 0.112(4) 0.010(2) 0.013(2) 0.017(3) C(7) 0.046(2) 0.104(4) 0.044(2) 0.040(2) 0.004(2) -0.014(2) C(8) 0.044(2) 0.069(3) 0.083(3) 0.006(2) 0.030(2) 0.017(2) C(9) 0.036(2) 0.083(3) 0.065(3) 0.006(2) 0.002(2) -0.023(2) C(10) 0.051(2) 0.107(4) 0.049(2) 0.027(2) 0.018(2) 0.029(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Co(1) S(1) 2.0963(10) yes . . Co(1) S(2) 2.1098(14) yes . . Co(1) C(6) 2.022(5) yes . . Co(1) C(7) 2.031(5) yes . . Co(1) C(8) 2.025(5) yes . . Co(1) C(9) 2.033(4) yes . . Co(1) C(10) 2.034(4) yes . . S(1) C(1) 1.710(4) yes . . S(2) C(2) 1.704(3) yes . . O(1) C(3) 1.204(5) yes . . O(2) C(3) 1.338(6) yes . . O(2) C(4) 1.450(4) yes . . C(1) C(2) 1.354(5) yes . . C(1) C(3) 1.473(4) yes . . C(4) C(5) 1.482(8) yes . . C(6) C(7) 1.403(9) yes . . C(6) C(10) 1.392(8) yes . . C(7) C(8) 1.396(7) yes . . C(8) C(9) 1.372(8) yes . . C(9) C(10) 1.354(8) yes . . C(2) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(5) H(6) 0.950 no . . C(6) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(8) H(9) 0.950 no . . C(9) H(10) 0.950 no . . C(10) H(11) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(1) Co(1) S(2) 91.77(4) yes . . . S(1) Co(1) C(6) 108.02(15) yes . . . S(1) Co(1) C(7) 100.00(12) yes . . . S(1) Co(1) C(8) 126.31(17) yes . . . S(1) Co(1) C(9) 165.59(18) yes . . . S(1) Co(1) C(10) 143.39(18) yes . . . S(2) Co(1) C(6) 144.3(2) yes . . . S(2) Co(1) C(7) 164.08(15) yes . . . S(2) Co(1) C(8) 123.82(16) yes . . . S(2) Co(1) C(9) 100.01(17) yes . . . S(2) Co(1) C(10) 108.65(18) yes . . . C(6) Co(1) C(7) 40.5(2) yes . . . C(6) Co(1) C(8) 67.3(2) yes . . . C(6) Co(1) C(9) 66.5(2) yes . . . C(6) Co(1) C(10) 40.1(2) yes . . . C(7) Co(1) C(8) 40.3(2) yes . . . C(7) Co(1) C(9) 66.9(2) yes . . . C(7) Co(1) C(10) 67.5(2) yes . . . C(8) Co(1) C(9) 39.5(2) yes . . . C(8) Co(1) C(10) 66.5(2) yes . . . C(9) Co(1) C(10) 38.9(2) yes . . . Co(1) S(1) C(1) 105.14(12) yes . . . Co(1) S(2) C(2) 104.65(16) yes . . . C(3) O(2) C(4) 117.1(3) yes . . . S(1) C(1) C(2) 118.8(2) yes . . . S(1) C(1) C(3) 118.2(3) yes . . . C(2) C(1) C(3) 123.0(4) yes . . . S(2) C(2) C(1) 119.6(3) yes . . . O(1) C(3) O(2) 123.3(3) yes . . . O(1) C(3) C(1) 124.5(4) yes . . . O(2) C(3) C(1) 112.1(3) yes . . . O(2) C(4) C(5) 110.4(4) yes . . . Co(1) C(6) C(7) 70.1(3) yes . . . Co(1) C(6) C(10) 70.4(3) yes . . . C(7) C(6) C(10) 107.8(5) yes . . . Co(1) C(7) C(6) 69.4(3) yes . . . Co(1) C(7) C(8) 69.6(3) yes . . . C(6) C(7) C(8) 106.6(4) yes . . . Co(1) C(8) C(7) 70.1(3) yes . . . Co(1) C(8) C(9) 70.5(3) yes . . . C(7) C(8) C(9) 108.1(5) yes . . . Co(1) C(9) C(8) 69.9(2) yes . . . Co(1) C(9) C(10) 70.6(2) yes . . . C(8) C(9) C(10) 109.4(4) yes . . . Co(1) C(10) C(6) 69.5(2) yes . . . Co(1) C(10) C(9) 70.5(2) yes . . . C(6) C(10) C(9) 108.1(5) yes . . . S(2) C(2) H(1) 120.2 no . . . C(1) C(2) H(1) 120.2 no . . . O(2) C(4) H(2) 109.3 no . . . O(2) C(4) H(3) 109.7 no . . . C(5) C(4) H(2) 109.4 no . . . C(5) C(4) H(3) 108.5 no . . . H(2) C(4) H(3) 109.5 no . . . C(4) C(5) H(4) 109.9 no . . . C(4) C(5) H(5) 111.0 no . . . C(4) C(5) H(6) 107.4 no . . . H(4) C(5) H(5) 109.5 no . . . H(4) C(5) H(6) 109.5 no . . . H(5) C(5) H(6) 109.5 no . . . Co(1) C(6) H(7) 125.3 no . . . C(7) C(6) H(7) 126.4 no . . . C(10) C(6) H(7) 125.9 no . . . Co(1) C(7) H(8) 126.2 no . . . C(6) C(7) H(8) 126.2 no . . . C(8) C(7) H(8) 127.2 no . . . Co(1) C(8) H(9) 125.7 no . . . C(7) C(8) H(9) 125.3 no . . . C(9) C(8) H(9) 126.5 no . . . Co(1) C(9) H(10) 125.4 no . . . C(8) C(9) H(10) 125.2 no . . . C(10) C(9) H(10) 125.4 no . . . Co(1) C(10) H(11) 125.4 no . . . C(6) C(10) H(11) 125.9 no . . . C(9) C(10) H(11) 126.0 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(1) Co(1) S(2) C(2) -1.18(17) ? . . . . S(2) Co(1) S(1) C(1) 1.26(17) ? . . . . S(1) Co(1) C(6) C(7) -84.3(2) ? . . . . S(1) Co(1) C(6) C(10) 157.5(3) ? . . . . C(6) Co(1) S(1) C(1) -148.5(2) ? . . . . S(1) Co(1) C(7) C(6) 106.1(2) ? . . . . S(1) Co(1) C(7) C(8) -136.2(2) ? . . . . C(7) Co(1) S(1) C(1) 170.5(2) ? . . . . S(1) Co(1) C(8) C(7) 57.7(3) ? . . . . S(1) Co(1) C(8) C(9) 176.3(2) ? . . . . C(8) Co(1) S(1) C(1) 136.8(2) ? . . . . S(1) Co(1) C(9) C(8) -12.0(8) ? . . . . S(1) Co(1) C(9) C(10) 108.2(6) ? . . . . C(9) Co(1) S(1) C(1) 146.3(6) ? . . . . S(1) Co(1) C(10) C(6) -37.7(5) ? . . . . S(1) Co(1) C(10) C(9) -156.7(3) ? . . . . C(10) Co(1) S(1) C(1) -124.0(3) ? . . . . S(2) Co(1) C(6) C(7) 155.2(2) ? . . . . S(2) Co(1) C(6) C(10) 37.0(4) ? . . . . C(6) Co(1) S(2) C(2) 123.8(3) ? . . . . S(2) Co(1) C(7) C(6) -116.8(5) ? . . . . S(2) Co(1) C(7) C(8) 0.8(7) ? . . . . C(7) Co(1) S(2) C(2) -139.0(5) ? . . . . S(2) Co(1) C(8) C(7) -179.7(2) ? . . . . S(2) Co(1) C(8) C(9) -61.1(3) ? . . . . C(8) Co(1) S(2) C(2) -138.4(2) ? . . . . S(2) Co(1) C(9) C(8) 132.4(3) ? . . . . S(2) Co(1) C(9) C(10) -107.4(3) ? . . . . C(9) Co(1) S(2) C(2) -172.9(2) ? . . . . S(2) Co(1) C(10) C(6) -158.2(3) ? . . . . S(2) Co(1) C(10) C(9) 82.8(3) ? . . . . C(10) Co(1) S(2) C(2) 147.9(2) ? . . . . C(6) Co(1) C(7) C(8) 117.7(4) ? . . . . C(7) Co(1) C(6) C(10) -118.3(4) ? . . . . C(6) Co(1) C(8) C(7) -38.6(3) ? . . . . C(6) Co(1) C(8) C(9) 80.1(3) ? . . . . C(8) Co(1) C(6) C(7) 38.3(2) ? . . . . C(8) Co(1) C(6) C(10) -79.9(3) ? . . . . C(6) Co(1) C(9) C(8) -82.3(3) ? . . . . C(6) Co(1) C(9) C(10) 37.9(4) ? . . . . C(9) Co(1) C(6) C(7) 81.5(3) ? . . . . C(9) Co(1) C(6) C(10) -36.8(3) ? . . . . C(6) Co(1) C(10) C(9) -119.0(5) ? . . . . C(10) Co(1) C(6) C(7) 118.3(4) ? . . . . C(7) Co(1) C(8) C(9) 118.6(4) ? . . . . C(8) Co(1) C(7) C(6) -117.7(4) ? . . . . C(7) Co(1) C(9) C(8) -38.1(3) ? . . . . C(7) Co(1) C(9) C(10) 82.2(3) ? . . . . C(9) Co(1) C(7) C(6) -80.3(3) ? . . . . C(9) Co(1) C(7) C(8) 37.4(3) ? . . . . C(7) Co(1) C(10) C(6) 38.3(3) ? . . . . C(7) Co(1) C(10) C(9) -80.7(3) ? . . . . C(10) Co(1) C(7) C(6) -37.9(3) ? . . . . C(10) Co(1) C(7) C(8) 79.7(3) ? . . . . C(8) Co(1) C(9) C(10) 120.3(5) ? . . . . C(9) Co(1) C(8) C(7) -118.6(4) ? . . . . C(8) Co(1) C(10) C(6) 82.2(3) ? . . . . C(8) Co(1) C(10) C(9) -36.8(3) ? . . . . C(10) Co(1) C(8) C(7) -82.4(3) ? . . . . C(10) Co(1) C(8) C(9) 36.3(3) ? . . . . C(9) Co(1) C(10) C(6) 119.0(5) ? . . . . C(10) Co(1) C(9) C(8) -120.3(5) ? . . . . Co(1) S(1) C(1) C(2) -1.1(4) ? . . . . Co(1) S(1) C(1) C(3) -179.6(3) ? . . . . Co(1) S(2) C(2) C(1) 0.8(4) ? . . . . C(3) O(2) C(4) C(5) 86.4(5) ? . . . . C(4) O(2) C(3) O(1) 2.7(7) ? . . . . C(4) O(2) C(3) C(1) -175.2(4) ? . . . . S(1) C(1) C(2) S(2) 0.2(4) ? . . . . S(1) C(1) C(3) O(1) 7.9(6) ? . . . . S(1) C(1) C(3) O(2) -174.1(3) ? . . . . C(2) C(1) C(3) O(1) -170.5(5) ? . . . . C(2) C(1) C(3) O(2) 7.4(6) ? . . . . C(3) C(1) C(2) S(2) 178.6(3) ? . . . . Co(1) C(6) C(7) C(8) -60.0(3) ? . . . . Co(1) C(6) C(10) C(9) 60.2(3) ? . . . . C(7) C(6) C(10) Co(1) -60.4(3) ? . . . . C(7) C(6) C(10) C(9) -0.2(5) ? . . . . C(10) C(6) C(7) Co(1) 60.6(3) ? . . . . C(10) C(6) C(7) C(8) 0.6(5) ? . . . . Co(1) C(7) C(8) C(9) -60.6(3) ? . . . . C(6) C(7) C(8) Co(1) 59.9(3) ? . . . . C(6) C(7) C(8) C(9) -0.7(5) ? . . . . Co(1) C(8) C(9) C(10) -59.8(3) ? . . . . C(7) C(8) C(9) Co(1) 60.3(3) ? . . . . C(7) C(8) C(9) C(10) 0.6(5) ? . . . . Co(1) C(9) C(10) C(6) -59.5(3) ? . . . . C(8) C(9) C(10) Co(1) 59.3(3) ? . . . . C(8) C(9) C(10) C(6) -0.2(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) O(1) 3.499(5) ? . 3_766 O(1) C(3) 3.588(6) ? . 3_766 O(1) C(7) 3.248(7) ? . 3_666 O(1) C(9) 3.455(6) ? . 1_656 O(1) C(10) 3.399(5) ? . 1_656 O(2) C(8) 3.441(7) ? . 1_655 C(3) O(1) 3.588(6) ? . 3_766 C(6) C(8) 3.516(6) ? . 3_565 C(6) C(9) 3.421(7) ? . 3_565 C(7) O(1) 3.248(7) ? . 3_666 C(7) C(9) 3.509(6) ? . 3_565 C(7) C(10) 3.450(6) ? . 3_565 C(8) O(2) 3.441(7) ? . 1_455 C(8) C(6) 3.516(6) ? . 3_565 C(8) C(10) 3.464(7) ? . 3_565 C(9) O(1) 3.455(6) ? . 1_454 C(9) C(6) 3.421(7) ? . 3_565 C(9) C(7) 3.509(6) ? . 3_565 C(10) O(1) 3.399(5) ? . 1_454 C(10) C(7) 3.450(6) ? . 3_565 C(10) C(8) 3.464(7) ? . 3_565 Co(1) H(1) 3.459 ? . 4_455 Co(1) H(11) 3.511 ? . 3_665 S(1) H(3) 3.205 ? . 3_766 S(1) H(6) 3.396 ? . 4_455 S(1) H(8) 2.930 ? . 3_666 S(1) H(11) 3.221 ? . 3_665 S(2) H(1) 3.094 ? . 4_455 S(2) H(4) 3.362 ? . 1_454 S(2) H(5) 3.553 ? . 1_454 S(2) H(7) 3.105 ? . 3_665 S(2) H(9) 3.204 ? . 4_555 S(2) H(10) 3.475 ? . 4_555 S(2) H(11) 3.515 ? . 3_665 O(1) H(5) 2.947 ? . 4_455 O(1) H(6) 3.457 ? . 4_455 O(1) H(8) 2.542 ? . 3_666 O(1) H(10) 3.007 ? . 1_656 O(1) H(11) 2.898 ? . 1_656 O(2) H(2) 3.286 ? . 4_455 O(2) H(8) 3.570 ? . 1_655 O(2) H(9) 2.645 ? . 1_655 C(1) H(2) 3.390 ? . 4_455 C(1) H(6) 3.370 ? . 4_455 C(1) H(9) 3.556 ? . 1_655 C(1) H(11) 3.160 ? . 3_665 C(2) H(2) 3.433 ? . 4_455 C(2) H(7) 3.521 ? . 3_665 C(2) H(9) 3.218 ? . 1_655 C(2) H(9) 3.218 ? . 4_555 C(2) H(11) 3.297 ? . 3_665 C(3) H(2) 3.283 ? . 4_455 C(3) H(5) 3.185 ? . 4_455 C(3) H(6) 3.496 ? . 4_455 C(3) H(8) 3.415 ? . 3_666 C(3) H(9) 3.419 ? . 1_655 C(4) H(6) 3.314 ? . 4_555 C(4) H(9) 3.429 ? . 1_655 C(5) H(2) 3.293 ? . 4_455 C(5) H(5) 3.388 ? . 4_455 C(5) H(7) 3.499 ? . 2_646 C(5) H(10) 3.327 ? . 1_656 C(5) H(10) 3.558 ? . 4_656 C(6) H(10) 3.589 ? . 3_565 C(7) H(11) 3.569 ? . 3_565 C(8) H(1) 3.566 ? . 1_455 C(8) H(1) 3.409 ? . 4_455 C(8) H(11) 3.592 ? . 3_565 C(9) H(4) 3.197 ? . 1_454 C(9) H(5) 3.498 ? . 4_354 C(9) H(7) 3.597 ? . 3_565 H(1) Co(1) 3.459 ? . 4_555 H(1) S(2) 3.094 ? . 4_555 H(1) C(8) 3.566 ? . 1_655 H(1) C(8) 3.409 ? . 4_555 H(1) H(2) 3.306 ? . 4_455 H(1) H(9) 2.719 ? . 1_655 H(1) H(9) 2.996 ? . 4_555 H(1) H(10) 3.513 ? . 4_555 H(2) O(2) 3.286 ? . 4_555 H(2) C(1) 3.390 ? . 4_555 H(2) C(2) 3.433 ? . 4_555 H(2) C(3) 3.283 ? . 4_555 H(2) C(5) 3.293 ? . 4_555 H(2) H(1) 3.306 ? . 4_555 H(2) H(4) 3.307 ? . 4_555 H(2) H(6) 2.534 ? . 4_555 H(2) H(9) 3.159 ? . 1_655 H(3) S(1) 3.205 ? . 3_766 H(3) H(6) 3.480 ? . 4_555 H(3) H(7) 3.416 ? . 3_766 H(3) H(10) 3.460 ? . 1_656 H(3) H(11) 3.019 ? . 1_656 H(4) S(2) 3.362 ? . 1_656 H(4) C(9) 3.197 ? . 1_656 H(4) H(2) 3.307 ? . 4_455 H(4) H(5) 2.804 ? . 4_455 H(4) H(7) 3.366 ? . 2_646 H(4) H(10) 2.398 ? . 1_656 H(4) H(11) 3.595 ? . 1_656 H(5) S(2) 3.553 ? . 1_656 H(5) O(1) 2.947 ? . 4_555 H(5) C(3) 3.185 ? . 4_555 H(5) C(5) 3.388 ? . 4_555 H(5) C(9) 3.498 ? . 4_656 H(5) H(4) 2.804 ? . 4_555 H(5) H(6) 3.167 ? . 4_555 H(5) H(7) 3.353 ? . 2_646 H(5) H(10) 2.658 ? . 4_656 H(6) S(1) 3.396 ? . 4_555 H(6) O(1) 3.457 ? . 4_555 H(6) C(1) 3.370 ? . 4_555 H(6) C(3) 3.496 ? . 4_555 H(6) C(4) 3.314 ? . 4_455 H(6) H(2) 2.534 ? . 4_455 H(6) H(3) 3.480 ? . 4_455 H(6) H(5) 3.167 ? . 4_455 H(6) H(7) 3.203 ? . 2_646 H(6) H(8) 3.526 ? . 2_646 H(7) S(2) 3.105 ? . 3_665 H(7) C(2) 3.521 ? . 3_665 H(7) C(5) 3.499 ? . 2_656 H(7) C(9) 3.597 ? . 3_565 H(7) H(3) 3.416 ? . 3_766 H(7) H(4) 3.366 ? . 2_656 H(7) H(5) 3.353 ? . 2_656 H(7) H(6) 3.203 ? . 2_656 H(7) H(10) 3.559 ? . 3_565 H(8) S(1) 2.930 ? . 3_666 H(8) O(1) 2.542 ? . 3_666 H(8) O(2) 3.570 ? . 1_455 H(8) C(3) 3.415 ? . 3_666 H(8) H(6) 3.526 ? . 2_656 H(8) H(11) 3.592 ? . 3_565 H(9) S(2) 3.204 ? . 4_455 H(9) O(2) 2.645 ? . 1_455 H(9) C(1) 3.556 ? . 1_455 H(9) C(2) 3.218 ? . 1_455 H(9) C(2) 3.218 ? . 4_455 H(9) C(3) 3.419 ? . 1_455 H(9) C(4) 3.429 ? . 1_455 H(9) H(1) 2.719 ? . 1_455 H(9) H(1) 2.996 ? . 4_455 H(9) H(2) 3.159 ? . 1_455 H(10) S(2) 3.475 ? . 4_455 H(10) O(1) 3.007 ? . 1_454 H(10) C(5) 3.327 ? . 1_454 H(10) C(5) 3.558 ? . 4_354 H(10) C(6) 3.589 ? . 3_565 H(10) H(1) 3.513 ? . 4_455 H(10) H(3) 3.460 ? . 1_454 H(10) H(4) 2.398 ? . 1_454 H(10) H(5) 2.658 ? . 4_354 H(10) H(7) 3.559 ? . 3_565 H(11) Co(1) 3.511 ? . 3_665 H(11) S(1) 3.221 ? . 3_665 H(11) S(2) 3.515 ? . 3_665 H(11) O(1) 2.898 ? . 1_454 H(11) C(1) 3.160 ? . 3_665 H(11) C(2) 3.297 ? . 3_665 H(11) C(7) 3.569 ? . 3_565 H(11) C(8) 3.592 ? . 3_565 H(11) H(3) 3.019 ? . 1_454 H(11) H(4) 3.595 ? . 1_454 H(11) H(8) 3.592 ? . 3_565 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CIF_CpCo(Se2C2(CO2Et)(H))_dimer.cif' #============================================================================== data___CpCo(Se2C2(H,COOMe))_dimer _database_code_depnum_ccdc_archive 'CCDC 788010' #TrackingRef 'CIF_CpCo(Se2C2(CO2Et)(H))_dimer.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H22 Co2 O4 Se4 ' _chemical_formula_moiety 'C20 H22 Co2 O4 Se4 ' _chemical_formula_weight 760.1 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 8.7712(4) _cell_length_b 8.1571(4) _cell_length_c 16.3244(9) _cell_angle_alpha 90.0000 _cell_angle_beta 92.9843(9) _cell_angle_gamma 90.0000 _cell_volume 1166.39(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3016 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.164 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696.00 _exptl_absorpt_coefficient_mu 7.685 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.517 _exptl_absorpt_correction_T_max 0.681 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 8870 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2631 _reflns_number_gt 1968 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0244 _refine_ls_wR_factor_ref 0.0725 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1976 _refine_ls_number_parameters 147 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 0.1000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.62 _refine_diff_density_min -0.45 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Co Co 0.349 0.972 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Se Se -0.093 2.226 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Se(1) Se 0.53637(3) 0.11083(4) 0.42034(2) 0.03055(8) Uani 1.00 1 d . . . Se(2) Se 0.74959(4) -0.22026(5) 0.46755(2) 0.04197(10) Uani 1.00 1 d . . . Co(1) Co 0.48632(5) -0.16939(5) 0.43834(3) 0.03081(11) Uani 1.00 1 d . . . O(1) O 0.7518(3) 0.3814(3) 0.36112(19) 0.0536(8) Uani 1.00 1 d . . . O(2) O 0.9570(3) 0.2258(3) 0.34073(19) 0.0519(7) Uani 1.00 1 d . . . C(1) C 0.7520(3) 0.1019(4) 0.4019(2) 0.0349(8) Uani 1.00 1 d . . . C(2) C 0.8323(3) -0.0321(4) 0.4235(2) 0.0388(8) Uani 1.00 1 d . . . C(3) C 0.8163(4) 0.2517(4) 0.3668(2) 0.0401(9) Uani 1.00 1 d . . . C(4) C 1.0361(5) 0.3694(5) 0.3107(3) 0.0591(12) Uani 1.00 1 d . . . C(5) C 1.1831(5) 0.3129(6) 0.2814(3) 0.0656(14) Uani 1.00 1 d . . . C(6) C 0.3173(7) -0.3427(8) 0.4318(3) 0.0822(19) Uani 1.00 1 d . . . C(7) C 0.2703(6) -0.2052(10) 0.3923(6) 0.107(2) Uani 1.00 1 d . . . C(8) C 0.3661(12) -0.1833(7) 0.3275(4) 0.116(2) Uani 1.00 1 d . . . C(9) C 0.4687(7) -0.3095(9) 0.3323(3) 0.095(2) Uani 1.00 1 d . . . C(10) C 0.4360(6) -0.4044(6) 0.3963(3) 0.0742(16) Uani 1.00 1 d . . . H(1) H 0.9389 -0.0302 0.4157 0.047 Uiso 1.00 1 c R . . H(2) H 0.9769 0.4188 0.2670 0.071 Uiso 1.00 1 c R . . H(3) H 1.0541 0.4469 0.3536 0.072 Uiso 1.00 1 c R . . H(4) H 1.2589 0.3156 0.3251 0.079 Uiso 1.00 1 c R . . H(5) H 1.2146 0.3794 0.2376 0.079 Uiso 1.00 1 c R . . H(6) H 1.1696 0.2033 0.2627 0.079 Uiso 1.00 1 c R . . H(7) H 0.2752 -0.3902 0.4787 0.099 Uiso 1.00 1 c R . . H(8) H 0.1840 -0.1437 0.4070 0.126 Uiso 1.00 1 c R . . H(9) H 0.3528 -0.0982 0.2881 0.135 Uiso 1.00 1 c R . . H(10) H 0.5462 -0.3243 0.2944 0.115 Uiso 1.00 1 c R . . H(11) H 0.4911 -0.5008 0.4116 0.088 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Se(1) 0.02978(17) 0.03057(17) 0.03139(18) 0.00081(11) 0.00232(12) 0.00093(11) Se(2) 0.0355(2) 0.0381(2) 0.0526(2) 0.00650(14) 0.00470(15) 0.00773(15) Co(1) 0.0313(2) 0.0293(2) 0.0319(2) -0.00083(16) 0.00210(16) -0.00267(16) O(1) 0.0531(16) 0.0405(15) 0.0688(18) 0.0017(11) 0.0184(14) 0.0028(12) O(2) 0.0376(13) 0.0476(14) 0.0722(18) -0.0045(11) 0.0197(12) 0.0080(13) C(1) 0.0306(15) 0.0381(17) 0.0365(16) -0.0010(12) 0.0062(12) -0.0029(13) C(2) 0.0292(15) 0.044(2) 0.0442(17) 0.0021(13) 0.0077(13) -0.0006(14) C(3) 0.0406(17) 0.0391(19) 0.0410(18) -0.0037(14) 0.0062(14) -0.0018(14) C(4) 0.048(2) 0.053(2) 0.077(2) -0.0137(18) 0.014(2) 0.015(2) C(5) 0.049(2) 0.089(3) 0.060(2) -0.017(2) 0.0133(19) 0.021(2) C(6) 0.087(4) 0.109(4) 0.053(2) -0.063(3) 0.015(2) -0.023(2) C(7) 0.049(2) 0.114(5) 0.151(6) 0.033(3) -0.054(3) -0.092(5) C(8) 0.205(8) 0.060(3) 0.072(3) -0.050(4) -0.089(5) 0.018(2) C(9) 0.089(4) 0.130(5) 0.068(3) -0.056(4) 0.035(3) -0.067(3) C(10) 0.089(3) 0.038(2) 0.092(3) -0.003(2) -0.027(3) -0.021(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Se(1) Co(1) 2.3489(5) yes . . Se(1) Co(1) 2.3744(5) yes . 3_656 Se(1) C(1) 1.932(3) yes . . Se(2) Co(1) 2.3701(5) yes . . Se(2) C(2) 1.859(3) yes . . Co(1) C(6) 2.047(6) yes . . Co(1) C(7) 2.023(6) yes . . Co(1) C(8) 2.049(7) yes . . Co(1) C(9) 2.073(6) yes . . Co(1) C(10) 2.076(5) yes . . O(1) C(3) 1.200(4) yes . . O(2) C(3) 1.344(4) yes . . O(2) C(4) 1.459(5) yes . . C(1) C(2) 1.337(4) yes . . C(1) C(3) 1.475(4) yes . . C(4) C(5) 1.472(6) yes . . C(6) C(7) 1.347(10) yes . . C(6) C(10) 1.317(8) yes . . C(7) C(8) 1.395(12) yes . . C(8) C(9) 1.367(11) yes . . C(9) C(10) 1.343(8) yes . . C(2) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(5) H(5) 0.950 no . . C(5) H(6) 0.950 no . . C(6) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(8) H(9) 0.950 no . . C(9) H(10) 0.950 no . . C(10) H(11) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Co(1) Se(1) Co(1) 92.784(19) yes . . 3_656 Co(1) Se(1) C(1) 100.00(10) yes . . . Co(1) Se(1) C(1) 106.92(9) yes 3_656 . . Co(1) Se(2) C(2) 99.99(10) yes . . . Se(1) Co(1) Se(1) 87.216(18) yes . . 3_656 Se(1) Co(1) Se(2) 90.519(18) yes . . . Se(1) Co(1) C(6) 143.61(18) yes . . . Se(1) Co(1) C(7) 105.8(2) yes . . . Se(1) Co(1) C(8) 91.98(18) yes . . . Se(1) Co(1) C(9) 116.0(2) yes . . . Se(1) Co(1) C(10) 153.53(16) yes . . . Se(1) Co(1) Se(2) 88.270(18) yes 3_656 . . Se(1) Co(1) C(6) 95.33(15) yes 3_656 . . Se(1) Co(1) C(7) 105.4(2) yes 3_656 . . Se(1) Co(1) C(8) 143.5(2) yes 3_656 . . Se(1) Co(1) C(9) 156.30(19) yes 3_656 . . Se(1) Co(1) C(10) 118.68(16) yes 3_656 . . Se(2) Co(1) C(6) 125.80(19) yes . . . Se(2) Co(1) C(7) 159.0(2) yes . . . Se(2) Co(1) C(8) 128.3(2) yes . . . Se(2) Co(1) C(9) 95.79(17) yes . . . Se(2) Co(1) C(10) 95.34(16) yes . . . C(6) Co(1) C(7) 38.7(2) yes . . . C(6) Co(1) C(8) 65.0(2) yes . . . C(6) Co(1) C(9) 63.5(2) yes . . . C(6) Co(1) C(10) 37.2(2) yes . . . C(7) Co(1) C(8) 40.1(3) yes . . . C(7) Co(1) C(9) 65.3(3) yes . . . C(7) Co(1) C(10) 64.2(2) yes . . . C(8) Co(1) C(9) 38.7(2) yes . . . C(8) Co(1) C(10) 64.3(2) yes . . . C(9) Co(1) C(10) 37.8(2) yes . . . C(3) O(2) C(4) 116.1(3) yes . . . Se(1) C(1) C(2) 119.8(2) yes . . . Se(1) C(1) C(3) 115.2(2) yes . . . C(2) C(1) C(3) 124.9(3) yes . . . Se(2) C(2) C(1) 124.4(2) yes . . . O(1) C(3) O(2) 123.5(3) yes . . . O(1) C(3) C(1) 124.9(3) yes . . . O(2) C(3) C(1) 111.6(2) yes . . . O(2) C(4) C(5) 107.3(3) yes . . . Co(1) C(6) C(7) 69.7(4) yes . . . Co(1) C(6) C(10) 72.6(3) yes . . . C(7) C(6) C(10) 109.7(5) yes . . . Co(1) C(7) C(6) 71.6(3) yes . . . Co(1) C(7) C(8) 71.0(4) yes . . . C(6) C(7) C(8) 106.7(6) yes . . . Co(1) C(8) C(7) 68.9(4) yes . . . Co(1) C(8) C(9) 71.6(4) yes . . . C(7) C(8) C(9) 106.3(6) yes . . . Co(1) C(9) C(8) 69.7(4) yes . . . Co(1) C(9) C(10) 71.2(3) yes . . . C(8) C(9) C(10) 108.1(6) yes . . . Co(1) C(10) C(6) 70.2(3) yes . . . Co(1) C(10) C(9) 71.0(3) yes . . . C(6) C(10) C(9) 109.1(5) yes . . . Se(2) C(2) H(1) 118.1 no . . . C(1) C(2) H(1) 117.4 no . . . O(2) C(4) H(2) 110.0 no . . . O(2) C(4) H(3) 110.5 no . . . C(5) C(4) H(2) 110.0 no . . . C(5) C(4) H(3) 109.5 no . . . H(2) C(4) H(3) 109.5 no . . . C(4) C(5) H(4) 109.7 no . . . C(4) C(5) H(5) 111.1 no . . . C(4) C(5) H(6) 107.5 no . . . H(4) C(5) H(5) 109.5 no . . . H(4) C(5) H(6) 109.5 no . . . H(5) C(5) H(6) 109.5 no . . . Co(1) C(6) H(7) 123.4 no . . . C(7) C(6) H(7) 127.1 no . . . C(10) C(6) H(7) 123.2 no . . . Co(1) C(7) H(8) 125.0 no . . . C(6) C(7) H(8) 123.2 no . . . C(8) C(7) H(8) 130.0 no . . . Co(1) C(8) H(9) 126.6 no . . . C(7) C(8) H(9) 123.3 no . . . C(9) C(8) H(9) 130.3 no . . . Co(1) C(9) H(10) 126.1 no . . . C(8) C(9) H(10) 123.3 no . . . C(10) C(9) H(10) 128.5 no . . . Co(1) C(10) H(11) 125.5 no . . . C(6) C(10) H(11) 127.2 no . . . C(9) C(10) H(11) 123.7 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Co(1) Se(1) Co(1) Se(2) -90.604(18) ? . . 3_656 3_656 Co(1) Se(1) Co(1) C(6) 143.60(19) ? . . 3_656 3_656 Co(1) Se(1) Co(1) C(7) 105.6(2) ? . . 3_656 3_656 Co(1) Se(1) Co(1) C(8) 89.6(3) ? . . 3_656 3_656 Co(1) Se(1) Co(1) C(9) 168.9(4) ? . . 3_656 3_656 Co(1) Se(1) Co(1) C(10) 174.25(18) ? . . 3_656 3_656 Co(1) Se(1) Co(1) Se(2) -88.243(19) ? 3_656 . . . Co(1) Se(1) Co(1) C(6) 95.2(2) ? 3_656 . . . Co(1) Se(1) Co(1) C(7) 105.2(2) ? 3_656 . . . Co(1) Se(1) Co(1) C(8) 143.4(2) ? 3_656 . . . Co(1) Se(1) Co(1) C(9) 175.06(19) ? 3_656 . . . Co(1) Se(1) Co(1) C(10) 168.6(3) ? 3_656 . . . Co(1) Se(1) C(1) C(2) -17.6(2) ? . . . . Co(1) Se(1) C(1) C(3) 164.6(2) ? . . . . C(1) Se(1) Co(1) Se(1) 107.72(9) ? . . . 3_656 C(1) Se(1) Co(1) Se(2) 19.48(9) ? . . . . C(1) Se(1) Co(1) C(6) -157.1(2) ? . . . . C(1) Se(1) Co(1) C(7) -147.0(2) ? . . . . C(1) Se(1) Co(1) C(8) -108.8(3) ? . . . . C(1) Se(1) Co(1) C(9) -77.2(2) ? . . . . C(1) Se(1) Co(1) C(10) -83.7(3) ? . . . . Co(1) Se(1) C(1) C(2) 78.5(2) ? 3_656 . . . Co(1) Se(1) C(1) C(3) -99.3(2) ? 3_656 . . . C(1) Se(1) Co(1) Se(1) -101.33(10) ? . . 3_656 3_656 C(1) Se(1) Co(1) Se(2) 168.07(10) ? . . 3_656 3_656 C(1) Se(1) Co(1) C(6) 42.3(2) ? . . 3_656 3_656 C(1) Se(1) Co(1) C(7) 4.3(2) ? . . 3_656 3_656 C(1) Se(1) Co(1) C(8) -11.8(3) ? . . 3_656 3_656 C(1) Se(1) Co(1) C(9) 67.6(4) ? . . 3_656 3_656 C(1) Se(1) Co(1) C(10) 72.9(2) ? . . 3_656 3_656 Co(1) Se(2) C(2) C(1) 13.9(3) ? . . . . C(2) Se(2) Co(1) Se(1) -18.68(11) ? . . . . C(2) Se(2) Co(1) Se(1) -105.88(11) ? . . . 3_656 C(2) Se(2) Co(1) C(6) 158.8(2) ? . . . . C(2) Se(2) Co(1) C(7) 122.6(7) ? . . . . C(2) Se(2) Co(1) C(8) 74.2(2) ? . . . . C(2) Se(2) Co(1) C(9) 97.5(2) ? . . . . C(2) Se(2) Co(1) C(10) 135.5(2) ? . . . . Se(1) Co(1) C(6) C(7) 15.6(5) ? . . . . Se(1) Co(1) C(6) C(10) 135.1(3) ? . . . . Se(1) Co(1) C(7) C(6) -170.5(3) ? . . . . Se(1) Co(1) C(7) C(8) 73.7(4) ? . . . . Se(1) Co(1) C(8) C(7) -112.4(4) ? . . . . Se(1) Co(1) C(8) C(9) 131.2(4) ? . . . . Se(1) Co(1) C(9) C(8) -56.9(5) ? . . . . Se(1) Co(1) C(9) C(10) -175.3(3) ? . . . . Se(1) Co(1) C(10) C(6) -110.0(4) ? . . . . Se(1) Co(1) C(10) C(9) 9.5(6) ? . . . . Se(1) Co(1) C(6) C(7) 108.1(4) ? 3_656 . . . Se(1) Co(1) C(6) C(10) -132.4(3) ? 3_656 . . . Se(1) Co(1) C(7) C(6) -79.0(4) ? 3_656 . . . Se(1) Co(1) C(7) C(8) 165.2(3) ? 3_656 . . . Se(1) Co(1) C(8) C(7) -24.4(5) ? 3_656 . . . Se(1) Co(1) C(8) C(9) -140.9(3) ? 3_656 . . . Se(1) Co(1) C(9) C(8) 110.8(5) ? 3_656 . . . Se(1) Co(1) C(9) C(10) -7.7(6) ? 3_656 . . . Se(1) Co(1) C(10) C(6) 57.0(3) ? 3_656 . . . Se(1) Co(1) C(10) C(9) 176.5(3) ? 3_656 . . . Se(2) Co(1) C(6) C(7) -160.2(4) ? . . . . Se(2) Co(1) C(6) C(10) -40.6(3) ? . . . . Se(2) Co(1) C(7) C(6) 50.0(9) ? . . . . Se(2) Co(1) C(7) C(8) -65.7(8) ? . . . . Se(2) Co(1) C(8) C(7) 155.4(3) ? . . . . Se(2) Co(1) C(8) C(9) 38.9(5) ? . . . . Se(2) Co(1) C(9) C(8) -150.3(4) ? . . . . Se(2) Co(1) C(9) C(10) 91.3(3) ? . . . . Se(2) Co(1) C(10) C(6) 147.9(3) ? . . . . Se(2) Co(1) C(10) C(9) -92.6(3) ? . . . . C(6) Co(1) C(7) C(8) -115.8(6) ? . . . . C(7) Co(1) C(6) C(10) 119.5(5) ? . . . . C(6) Co(1) C(8) C(7) 38.4(4) ? . . . . C(6) Co(1) C(8) C(9) -78.1(4) ? . . . . C(8) Co(1) C(6) C(7) -39.8(5) ? . . . . C(8) Co(1) C(6) C(10) 79.8(4) ? . . . . C(6) Co(1) C(9) C(8) 82.4(5) ? . . . . C(6) Co(1) C(9) C(10) -36.1(3) ? . . . . C(9) Co(1) C(6) C(7) -83.0(5) ? . . . . C(9) Co(1) C(6) C(10) 36.6(3) ? . . . . C(6) Co(1) C(10) C(9) 119.5(5) ? . . . . C(10) Co(1) C(6) C(7) -119.5(5) ? . . . . C(7) Co(1) C(8) C(9) -116.4(6) ? . . . . C(8) Co(1) C(7) C(6) 115.8(6) ? . . . . C(7) Co(1) C(9) C(8) 39.4(5) ? . . . . C(7) Co(1) C(9) C(10) -79.1(4) ? . . . . C(9) Co(1) C(7) C(6) 77.7(4) ? . . . . C(9) Co(1) C(7) C(8) -38.1(4) ? . . . . C(7) Co(1) C(10) C(6) -37.1(4) ? . . . . C(7) Co(1) C(10) C(9) 82.4(4) ? . . . . C(10) Co(1) C(7) C(6) 35.8(3) ? . . . . C(10) Co(1) C(7) C(8) -80.0(4) ? . . . . C(8) Co(1) C(9) C(10) -118.5(6) ? . . . . C(9) Co(1) C(8) C(7) 116.4(6) ? . . . . C(8) Co(1) C(10) C(6) -81.9(4) ? . . . . C(8) Co(1) C(10) C(9) 37.6(4) ? . . . . C(10) Co(1) C(8) C(7) 79.7(4) ? . . . . C(10) Co(1) C(8) C(9) -36.7(4) ? . . . . C(9) Co(1) C(10) C(6) -119.5(5) ? . . . . C(10) Co(1) C(9) C(8) 118.5(6) ? . . . . C(3) O(2) C(4) C(5) -177.0(3) ? . . . . C(4) O(2) C(3) O(1) 5.2(5) ? . . . . C(4) O(2) C(3) C(1) -175.3(3) ? . . . . Se(1) C(1) C(2) Se(2) 2.5(4) ? . . . . Se(1) C(1) C(3) O(1) 11.8(4) ? . . . . Se(1) C(1) C(3) O(2) -167.6(2) ? . . . . C(2) C(1) C(3) O(1) -165.9(3) ? . . . . C(2) C(1) C(3) O(2) 14.7(4) ? . . . . C(3) C(1) C(2) Se(2) -179.9(2) ? . . . . Co(1) C(6) C(7) C(8) 62.7(5) ? . . . . Co(1) C(6) C(10) C(9) -60.6(4) ? . . . . C(7) C(6) C(10) Co(1) 60.1(5) ? . . . . C(7) C(6) C(10) C(9) -0.5(7) ? . . . . C(10) C(6) C(7) Co(1) -61.9(5) ? . . . . C(10) C(6) C(7) C(8) 0.9(8) ? . . . . Co(1) C(7) C(8) C(9) 62.3(5) ? . . . . C(6) C(7) C(8) Co(1) -63.2(5) ? . . . . C(6) C(7) C(8) C(9) -0.9(8) ? . . . . Co(1) C(8) C(9) C(10) 61.2(4) ? . . . . C(7) C(8) C(9) Co(1) -60.5(5) ? . . . . C(7) C(8) C(9) C(10) 0.6(8) ? . . . . Co(1) C(9) C(10) C(6) 60.1(4) ? . . . . C(8) C(9) C(10) Co(1) -60.2(5) ? . . . . C(8) C(9) C(10) C(6) -0.1(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) C(8) 3.240(7) ? . 2_655 O(1) C(9) 3.553(7) ? . 1_565 O(1) C(10) 3.350(6) ? . 1_565 C(2) C(5) 3.571(6) ? . 2_745 C(3) C(8) 3.518(8) ? . 2_655 C(5) C(2) 3.571(6) ? . 2_755 C(8) O(1) 3.240(7) ? . 2_645 C(8) C(3) 3.518(8) ? . 2_645 C(9) O(1) 3.553(7) ? . 1_545 C(10) O(1) 3.350(6) ? . 1_545 Se(1) H(4) 3.277 ? . 1_455 Se(1) H(10) 3.582 ? . 2_655 Se(1) H(11) 3.195 ? . 1_565 Se(2) H(4) 3.477 ? . 3_756 Se(2) H(5) 3.476 ? . 2_745 Se(2) H(7) 3.307 ? . 3_646 O(1) H(6) 3.406 ? . 2_755 O(1) H(9) 2.563 ? . 2_655 O(1) H(10) 3.162 ? . 1_565 O(1) H(11) 2.651 ? . 1_565 O(2) H(2) 3.131 ? . 2_745 O(2) H(5) 3.417 ? . 2_745 C(1) H(5) 2.938 ? . 2_745 C(2) H(1) 3.261 ? . 3_756 C(2) H(5) 2.736 ? . 2_745 C(2) H(8) 3.240 ? . 1_655 C(3) H(5) 3.486 ? . 2_745 C(3) H(9) 3.115 ? . 2_655 C(3) H(11) 3.600 ? . 1_565 C(4) H(6) 3.448 ? . 2_755 C(5) H(1) 3.574 ? . 2_755 C(5) H(2) 3.579 ? . 2_745 C(5) H(10) 2.954 ? . 2_755 C(6) H(3) 3.099 ? . 1_445 C(6) H(4) 3.312 ? . 1_445 C(6) H(11) 3.247 ? . 3_646 C(7) H(1) 3.279 ? . 1_455 C(7) H(2) 3.451 ? . 2_645 C(7) H(3) 3.453 ? . 1_445 C(8) H(2) 3.413 ? . 2_645 C(9) H(4) 3.568 ? . 1_445 C(9) H(5) 3.424 ? . 2_745 C(9) H(9) 3.490 ? . 2_645 C(10) H(3) 3.596 ? . 1_445 C(10) H(4) 2.965 ? . 1_445 C(10) H(7) 3.585 ? . 3_646 C(10) H(11) 3.261 ? . 3_646 H(1) C(2) 3.261 ? . 3_756 H(1) C(5) 3.574 ? . 2_745 H(1) C(7) 3.279 ? . 1_655 H(1) H(1) 2.943 ? . 3_756 H(1) H(2) 3.137 ? . 2_745 H(1) H(5) 2.874 ? . 2_745 H(1) H(8) 2.351 ? . 1_655 H(2) O(2) 3.131 ? . 2_755 H(2) C(5) 3.579 ? . 2_755 H(2) C(7) 3.451 ? . 2_655 H(2) C(8) 3.413 ? . 2_655 H(2) H(1) 3.137 ? . 2_755 H(2) H(6) 2.684 ? . 2_755 H(2) H(8) 3.148 ? . 2_655 H(2) H(9) 2.987 ? . 2_655 H(3) C(6) 3.099 ? . 1_665 H(3) C(7) 3.453 ? . 1_665 H(3) C(10) 3.596 ? . 1_665 H(3) H(6) 3.382 ? . 2_755 H(3) H(7) 3.047 ? . 1_665 H(4) Se(1) 3.277 ? . 1_655 H(4) Se(2) 3.477 ? . 3_756 H(4) C(6) 3.312 ? . 1_665 H(4) C(9) 3.568 ? . 1_665 H(4) C(10) 2.965 ? . 1_665 H(4) H(7) 3.467 ? . 1_665 H(4) H(9) 3.534 ? . 1_655 H(4) H(10) 2.895 ? . 2_755 H(4) H(11) 2.844 ? . 1_665 H(5) Se(2) 3.476 ? . 2_755 H(5) O(2) 3.417 ? . 2_755 H(5) C(1) 2.938 ? . 2_755 H(5) C(2) 2.736 ? . 2_755 H(5) C(3) 3.486 ? . 2_755 H(5) C(9) 3.424 ? . 2_755 H(5) H(1) 2.874 ? . 2_755 H(5) H(10) 2.748 ? . 2_755 H(6) O(1) 3.406 ? . 2_745 H(6) C(4) 3.448 ? . 2_745 H(6) H(2) 2.684 ? . 2_745 H(6) H(3) 3.382 ? . 2_745 H(6) H(9) 2.955 ? . 1_655 H(6) H(10) 2.717 ? . 2_755 H(7) Se(2) 3.307 ? . 3_646 H(7) C(10) 3.585 ? . 3_646 H(7) H(3) 3.047 ? . 1_445 H(7) H(4) 3.467 ? . 1_445 H(7) H(11) 2.796 ? . 3_646 H(8) C(2) 3.240 ? . 1_455 H(8) H(1) 2.351 ? . 1_455 H(8) H(2) 3.148 ? . 2_645 H(9) O(1) 2.563 ? . 2_645 H(9) C(3) 3.115 ? . 2_645 H(9) C(9) 3.490 ? . 2_655 H(9) H(2) 2.987 ? . 2_645 H(9) H(4) 3.534 ? . 1_455 H(9) H(6) 2.955 ? . 1_455 H(9) H(10) 2.777 ? . 2_655 H(10) Se(1) 3.582 ? . 2_645 H(10) O(1) 3.162 ? . 1_545 H(10) C(5) 2.954 ? . 2_745 H(10) H(4) 2.895 ? . 2_745 H(10) H(5) 2.748 ? . 2_745 H(10) H(6) 2.717 ? . 2_745 H(10) H(9) 2.777 ? . 2_645 H(11) Se(1) 3.195 ? . 1_545 H(11) O(1) 2.651 ? . 1_545 H(11) C(3) 3.600 ? . 1_545 H(11) C(6) 3.247 ? . 3_646 H(11) C(10) 3.261 ? . 3_646 H(11) H(4) 2.844 ? . 1_445 H(11) H(7) 2.796 ? . 3_646 H(11) H(11) 2.882 ? . 3_646 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================