# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- Revised_CIF.cif' _audit_creation_date 2011-03-22 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Masako Kato' _publ_contact_author_email mkato@sci.hokudai.ac.jp _publ_contact_author_fax +81-11-706-3447 _publ_contact_author_phone +81-11-706-3817 _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category FA _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address T.Matsumoto ; Center for Strategic Utilization of Elements, Faculty of Science, Hokkaido University, National Institute for Materials Science ; ; North-10 West-8, Kita-ku, Sapporo 060-0810, Japan ; M.Wakizaka '' '' H.Yano '' '' A.Kobayashi '' '' 'Ho-Chol Chang' '' '' M.Kato '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Sheldrick, G.M. (1997). SHELXL97. University of Gottingen, Germany. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data______100504MompNa_c_135_d _database_code_depnum_ccdc_archive 'CCDC 823173' #TrackingRef '- Revised_CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C30 H36 Mo Na O6 S3 ' _chemical_formula_moiety 'C30 H36 Mo Na O6 S3 ' _chemical_formula_weight 707.72 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3:H' _symmetry_space_group_name_Hall '-R 3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -Y,+X-Y,+Z 3 -X+Y,-X,+Z 4 -X,-Y,-Z 5 +Y,-X+Y,-Z 6 +X-Y,+X,-Z 7 2/3+X,1/3+Y,1/3+Z 8 2/3-Y,1/3+X-Y,1/3+Z 9 2/3-X+Y,1/3-X,1/3+Z 10 2/3-X,1/3-Y,1/3-Z 11 2/3+Y,1/3-X+Y,1/3-Z 12 2/3+X-Y,1/3+X,1/3-Z 13 1/3+X,2/3+Y,2/3+Z 14 1/3-Y,2/3+X-Y,2/3+Z 15 1/3-X+Y,2/3-X,2/3+Z 16 1/3-X,2/3-Y,2/3-Z 17 1/3+Y,2/3-X+Y,2/3-Z 18 1/3+X-Y,2/3+X,2/3-Z #------------------------------------------------------------------------------ _cell_length_a 13.334(3) _cell_length_b 13.334(3) _cell_length_c 31.203(6) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 _cell_volume 4804.5(18) _cell_formula_units_Z 6 _cell_measurement_reflns_used 4075 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 223.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.468 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2190.00 _exptl_absorpt_coefficient_mu 0.658 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.642 _exptl_absorpt_correction_T_max 0.936 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.30 _diffrn_reflns_number 10397 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 32 _diffrn_ambient_temperature 223 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 2449 _reflns_number_gt 1829 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0688 _refine_ls_wR_factor_ref 0.2264 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 2449 _refine_ls_number_parameters 125 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1386P)^2^+0.6437P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.06 _refine_diff_density_min -0.83 _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) ; Mo Mo -1.683 0.686 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Na Na 0.036 0.025 ; 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 Mo(1) Mo 0.0000 0.0000 0.24205(2) 0.0550(3) Uani 1.00 3 d S . . S(1) S 0.13966(10) 0.14171(10) 0.19607(4) 0.0618(3) Uani 1.00 1 d . . . Na(1) Na 0.0000 0.0000 0.34577(11) 0.0855(10) Uani 1.00 3 d S . . O(1) O 0.1348(2) 0.0770(2) 0.28320(9) 0.0626(7) Uani 1.00 1 d . . . O(2) O -0.1411(4) -0.0010(4) 0.38976(14) 0.1085(14) Uani 1.00 1 d . . . C(1) C 0.2618(3) 0.1949(3) 0.22908(14) 0.0564(10) Uani 1.00 1 d . . . C(2) C 0.3761(4) 0.2749(4) 0.21447(19) 0.0669(11) Uani 1.00 1 d . . . C(3) C 0.4682(4) 0.3124(4) 0.2426(2) 0.0757(14) Uani 1.00 1 d . . . C(4) C 0.4482(4) 0.2753(4) 0.2854(2) 0.0757(13) Uani 1.00 1 d . . . C(5) C 0.3363(4) 0.1945(4) 0.29957(17) 0.0682(11) Uani 1.00 1 d . . . C(6) C 0.2444(3) 0.1556(3) 0.27069(14) 0.0560(9) Uani 1.00 1 d . . . C(7) C -0.1183(10) 0.0788(12) 0.4257(3) 0.190(5) Uani 1.00 1 d . . . C(8) C -0.2100(8) 0.0346(10) 0.4540(3) 0.176(4) Uani 1.00 1 d . . . C(9) C -0.2991(6) -0.0266(12) 0.4247(3) 0.182(5) Uani 1.00 1 d . . . C(10) C -0.2713(9) -0.0779(8) 0.3884(3) 0.150(3) Uani 1.00 1 d . . . H(1) H 0.3885 0.3019 0.1860 0.080 Uiso 1.00 1 c R . . H(2) H 0.5441 0.3627 0.2330 0.091 Uiso 1.00 1 c R . . H(3) H 0.5104 0.3048 0.3048 0.091 Uiso 1.00 1 c R . . H(4) H 0.3236 0.1671 0.3279 0.082 Uiso 1.00 1 c R . . H(5) H -0.0481 0.0924 0.4408 0.228 Uiso 1.00 1 c R . . H(6) H -0.1049 0.1533 0.4147 0.228 Uiso 1.00 1 c R . . H(7) H -0.2176 0.0957 0.4684 0.211 Uiso 1.00 1 c R . . H(8) H -0.2047 -0.0165 0.4753 0.211 Uiso 1.00 1 c R . . H(9) H -0.3242 0.0260 0.4134 0.218 Uiso 1.00 1 c R . . H(10) H -0.3649 -0.0887 0.4401 0.218 Uiso 1.00 1 c R . . H(11) H -0.3045 -0.0698 0.3615 0.180 Uiso 1.00 1 c R . . H(12) H -0.2957 -0.1595 0.3933 0.180 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 Mo(1) 0.0607(3) 0.0607(3) 0.0435(4) 0.03035(18) 0.0000 0.0000 S(1) 0.0680(7) 0.0623(6) 0.0502(6) 0.0288(5) -0.0001(4) 0.0079(4) Na(1) 0.1054(16) 0.1054(16) 0.0458(19) 0.0527(8) 0.0000 0.0000 O(1) 0.0651(17) 0.0724(19) 0.0448(17) 0.0302(15) -0.0006(13) 0.0029(13) O(2) 0.097(3) 0.146(4) 0.080(3) 0.059(2) 0.007(2) -0.016(2) C(1) 0.064(2) 0.053(2) 0.057(2) 0.0327(19) 0.0056(19) 0.0015(18) C(2) 0.064(2) 0.059(2) 0.074(3) 0.028(2) 0.004(2) 0.010(2) C(3) 0.061(2) 0.065(2) 0.093(4) 0.025(2) 0.005(2) 0.003(2) C(4) 0.065(2) 0.078(3) 0.086(4) 0.038(2) -0.011(2) -0.012(2) C(5) 0.064(2) 0.081(3) 0.063(2) 0.039(2) -0.006(2) -0.003(2) C(6) 0.059(2) 0.055(2) 0.056(2) 0.0301(18) -0.0021(19) -0.0046(18) C(7) 0.200(10) 0.262(13) 0.137(9) 0.137(10) 0.045(8) -0.050(8) C(8) 0.127(7) 0.185(9) 0.162(9) 0.038(7) 0.051(7) -0.050(8) C(9) 0.071(4) 0.281(15) 0.143(9) 0.050(6) 0.008(5) -0.034(9) C(10) 0.169(8) 0.111(6) 0.096(6) 0.014(5) -0.004(5) 0.008(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _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 Mo(1) S(1) 2.3618(11) yes . . Mo(1) S(1) 2.3618(14) yes . 2_555 Mo(1) S(1) 2.3618(14) yes . 3_555 Mo(1) Na(1) 3.236(3) yes . . Mo(1) O(1) 2.022(2) yes . . Mo(1) O(1) 2.022(3) yes . 2_555 Mo(1) O(1) 2.022(3) yes . 3_555 S(1) C(1) 1.749(4) yes . . Na(1) O(1) 2.500(3) yes . . Na(1) O(1) 2.500(4) yes . 2_555 Na(1) O(1) 2.500(4) yes . 3_555 O(1) C(6) 1.361(4) yes . . O(2) C(7) 1.470(14) yes . . O(2) C(10) 1.513(10) yes . . C(1) C(2) 1.429(5) yes . . C(1) C(6) 1.375(6) yes . . C(2) C(3) 1.384(8) yes . . C(3) C(4) 1.402(8) yes . . C(4) C(5) 1.406(6) yes . . C(5) C(6) 1.396(6) yes . . C(7) C(8) 1.378(15) yes . . C(8) C(9) 1.395(13) yes . . C(9) C(10) 1.463(18) yes . . C(2) H(1) 0.94 no . . C(3) H(2) 0.94 no . . C(4) H(3) 0.94 no . . C(5) H(4) 0.94 no . . C(7) H(5) 0.98 no . . C(7) H(6) 0.98 no . . C(8) H(7) 0.98 no . . C(8) H(8) 0.98 no . . C(9) H(9) 0.98 no . . C(9) H(10) 0.98 no . . C(10) H(11) 0.98 no . . C(10) H(12) 0.98 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) Mo(1) S(1) 86.93(4) yes . . 2_555 S(1) Mo(1) S(1) 86.93(4) yes . . 3_555 S(1) Mo(1) Na(1) 127.41(3) yes . . . S(1) Mo(1) O(1) 80.46(8) yes . . . S(1) Mo(1) O(1) 115.37(9) yes . . 2_555 S(1) Mo(1) O(1) 153.45(11) yes . . 3_555 S(1) Mo(1) S(1) 86.93(5) yes 2_555 . 3_555 S(1) Mo(1) Na(1) 127.41(3) yes 2_555 . . S(1) Mo(1) O(1) 153.45(11) yes 2_555 . . S(1) Mo(1) O(1) 80.46(9) yes 2_555 . 2_555 S(1) Mo(1) O(1) 115.37(8) yes 2_555 . 3_555 S(1) Mo(1) Na(1) 127.41(3) yes 3_555 . . S(1) Mo(1) O(1) 115.37(12) yes 3_555 . . S(1) Mo(1) O(1) 153.45(7) yes 3_555 . 2_555 S(1) Mo(1) O(1) 80.46(10) yes 3_555 . 3_555 Na(1) Mo(1) O(1) 50.58(8) yes . . . Na(1) Mo(1) O(1) 50.58(9) yes . . 2_555 Na(1) Mo(1) O(1) 50.58(8) yes . . 3_555 O(1) Mo(1) O(1) 83.98(13) yes . . 2_555 O(1) Mo(1) O(1) 83.98(11) yes . . 3_555 O(1) Mo(1) O(1) 83.98(14) yes 2_555 . 3_555 Mo(1) S(1) C(1) 99.69(14) yes . . . Mo(1) Na(1) O(1) 38.66(8) yes . . . Mo(1) Na(1) O(1) 38.66(9) yes . . 2_555 Mo(1) Na(1) O(1) 38.66(8) yes . . 3_555 Mo(1) Na(1) O(2) 126.22(14) yes . . . Mo(1) Na(1) O(2) 126.22(15) yes . . 2_555 Mo(1) Na(1) O(2) 126.22(12) yes . . 3_555 O(1) Na(1) O(1) 65.51(13) yes . . 2_555 O(1) Na(1) O(1) 65.51(11) yes . . 3_555 O(1) Na(1) O(2) 151.34(19) yes . . . O(1) Na(1) O(2) 119.97(17) yes . . 2_555 O(1) Na(1) O(2) 90.40(12) yes . . 3_555 O(1) Na(1) O(1) 65.51(14) yes 2_555 . 3_555 O(1) Na(1) O(2) 90.40(16) yes 2_555 . . O(1) Na(1) O(2) 151.34(13) yes 2_555 . 2_555 O(1) Na(1) O(2) 119.97(17) yes 2_555 . 3_555 O(1) Na(1) O(2) 119.97(13) yes 3_555 . . O(1) Na(1) O(2) 90.40(15) yes 3_555 . 2_555 O(1) Na(1) O(2) 151.34(17) yes 3_555 . 3_555 O(2) Na(1) O(2) 88.6(2) yes . . 2_555 O(2) Na(1) O(2) 88.6(2) yes . . 3_555 O(2) Na(1) O(2) 88.6(2) yes 2_555 . 3_555 Mo(1) O(1) Na(1) 90.75(11) yes . . . Mo(1) O(1) C(6) 123.2(2) yes . . . Na(1) O(1) C(6) 144.5(2) yes . . . Na(1) O(2) C(7) 125.0(5) yes . . . Na(1) O(2) C(10) 129.7(5) yes . . . C(7) O(2) C(10) 105.3(7) yes . . . S(1) C(1) C(2) 122.9(3) yes . . . S(1) C(1) C(6) 117.1(3) yes . . . C(2) C(1) C(6) 120.0(4) yes . . . C(1) C(2) C(3) 119.3(5) yes . . . C(2) C(3) C(4) 119.9(4) yes . . . C(3) C(4) C(5) 120.8(4) yes . . . C(4) C(5) C(6) 118.7(4) yes . . . O(1) C(6) C(1) 118.4(3) yes . . . O(1) C(6) C(5) 120.4(3) yes . . . C(1) C(6) C(5) 121.2(3) yes . . . O(2) C(7) C(8) 111.1(8) yes . . . C(7) C(8) C(9) 98.3(9) yes . . . C(8) C(9) C(10) 116.1(10) yes . . . O(2) C(10) C(9) 97.8(6) yes . . . C(1) C(2) H(1) 120 no . . . C(3) C(2) H(1) 120 no . . . C(2) C(3) H(2) 120 no . . . C(4) C(3) H(2) 120 no . . . C(3) C(4) H(3) 120 no . . . C(5) C(4) H(3) 120 no . . . C(4) C(5) H(4) 120 no . . . C(6) C(5) H(4) 120 no . . . O(2) C(7) H(5) 109 no . . . O(2) C(7) H(6) 109 no . . . C(8) C(7) H(5) 109 no . . . C(8) C(7) H(6) 109 no . . . H(5) C(7) H(6) 108 no . . . C(7) C(8) H(7) 112 no . . . C(7) C(8) H(8) 112 no . . . C(9) C(8) H(7) 112 no . . . C(9) C(8) H(8) 112 no . . . H(7) C(8) H(8) 109 no . . . C(8) C(9) H(9) 108 no . . . C(8) C(9) H(10) 108 no . . . C(10) C(9) H(9) 108 no . . . C(10) C(9) H(10) 108 no . . . H(9) C(9) H(10) 107 no . . . O(2) C(10) H(11) 112 no . . . O(2) C(10) H(12) 112 no . . . C(9) C(10) H(11) 112 no . . . C(9) C(10) H(12) 112 no . . . H(11) C(10) H(12) 109 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) Mo(1) S(1) C(1) -108.40(13) ? . . 2_555 2_555 S(1) Mo(1) S(1) C(1) 164.5(2) ? 2_555 . . . S(1) Mo(1) S(1) C(1) 164.52(18) ? . . 3_555 3_555 S(1) Mo(1) S(1) C(1) -108.4(2) ? 3_555 . . . S(1) Mo(1) Na(1) O(1) -26.01(16) ? . . . . S(1) Mo(1) Na(1) O(2) 119.64(17) ? . . . . S(1) Mo(1) Na(1) O(1) 93.99(10) ? . . . 2_555 S(1) Mo(1) Na(1) O(1) -146.01(14) ? . . . 3_555 S(1) Mo(1) Na(1) O(2) -120.36(15) ? . . . 2_555 S(1) Mo(1) Na(1) O(2) -0.4(2) ? . . . 3_555 Na(1) Mo(1) S(1) C(1) 28.1(2) ? . . . . S(1) Mo(1) O(1) Na(1) 159.32(12) ? . . . . S(1) Mo(1) O(1) C(6) -9.9(3) ? . . . . O(1) Mo(1) S(1) C(1) 8.0(2) ? . . . . S(1) Mo(1) O(1) C(6) 72.0(2) ? . . 2_555 2_555 S(1) Mo(1) O(1) Na(1) -118.72(7) ? . . 2_555 . O(1) Mo(1) S(1) C(1) 86.6(2) ? 2_555 . . . S(1) Mo(1) O(1) C(6) -72.7(3) ? . . 3_555 3_555 S(1) Mo(1) O(1) Na(1) 96.6(2) ? . . 3_555 . O(1) Mo(1) S(1) C(1) -47.0(2) ? 3_555 . . . S(1) Mo(1) S(1) C(1) -108.40(18) ? 2_555 . 3_555 3_555 S(1) Mo(1) S(1) C(1) 164.52(13) ? 3_555 . 2_555 2_555 S(1) Mo(1) Na(1) O(1) -146.01(15) ? 2_555 . . . S(1) Mo(1) Na(1) O(2) -0.36(17) ? 2_555 . . . S(1) Mo(1) Na(1) O(1) -26.01(10) ? 2_555 . . 2_555 S(1) Mo(1) Na(1) O(1) 93.99(13) ? 2_555 . . 3_555 S(1) Mo(1) Na(1) O(2) 119.64(14) ? 2_555 . . 2_555 S(1) Mo(1) Na(1) O(2) -120.4(2) ? 2_555 . . 3_555 Na(1) Mo(1) S(1) C(1) 28.06(13) ? . . 2_555 2_555 S(1) Mo(1) O(1) Na(1) 96.56(17) ? 2_555 . . . S(1) Mo(1) O(1) C(6) -72.7(4) ? 2_555 . . . O(1) Mo(1) S(1) C(1) -47.0(2) ? . . 2_555 2_555 S(1) Mo(1) O(1) C(6) -9.9(2) ? 2_555 . 2_555 2_555 S(1) Mo(1) O(1) Na(1) 159.32(7) ? 2_555 . 2_555 . O(1) Mo(1) S(1) C(1) 7.97(15) ? 2_555 . 2_555 2_555 S(1) Mo(1) O(1) C(6) 72.0(3) ? 2_555 . 3_555 3_555 S(1) Mo(1) O(1) Na(1) -118.72(7) ? 2_555 . 3_555 . O(1) Mo(1) S(1) C(1) 86.59(17) ? 3_555 . 2_555 2_555 S(1) Mo(1) Na(1) O(1) 93.99(15) ? 3_555 . . . S(1) Mo(1) Na(1) O(2) -120.36(17) ? 3_555 . . . S(1) Mo(1) Na(1) O(1) -146.01(10) ? 3_555 . . 2_555 S(1) Mo(1) Na(1) O(1) -26.01(13) ? 3_555 . . 3_555 S(1) Mo(1) Na(1) O(2) -0.36(14) ? 3_555 . . 2_555 S(1) Mo(1) Na(1) O(2) 119.6(2) ? 3_555 . . 3_555 Na(1) Mo(1) S(1) C(1) 28.06(18) ? . . 3_555 3_555 S(1) Mo(1) O(1) Na(1) -118.72(9) ? 3_555 . . . S(1) Mo(1) O(1) C(6) 72.0(4) ? 3_555 . . . O(1) Mo(1) S(1) C(1) 86.59(19) ? . . 3_555 3_555 S(1) Mo(1) O(1) C(6) -72.7(3) ? 3_555 . 2_555 2_555 S(1) Mo(1) O(1) Na(1) 96.6(2) ? 3_555 . 2_555 . O(1) Mo(1) S(1) C(1) -47.0(3) ? 2_555 . 3_555 3_555 S(1) Mo(1) O(1) C(6) -9.9(3) ? 3_555 . 3_555 3_555 S(1) Mo(1) O(1) Na(1) 159.32(10) ? 3_555 . 3_555 . O(1) Mo(1) S(1) C(1) 7.97(19) ? 3_555 . 3_555 3_555 Na(1) Mo(1) O(1) C(6) -169.2(4) ? . . . . O(1) Mo(1) Na(1) O(2) 145.7(2) ? . . . . O(1) Mo(1) Na(1) O(1) 120.00(17) ? . . . 2_555 O(1) Mo(1) Na(1) O(1) -120.0(2) ? . . . 3_555 O(1) Mo(1) Na(1) O(2) -94.3(2) ? . . . 2_555 O(1) Mo(1) Na(1) O(2) 25.7(2) ? . . . 3_555 Na(1) Mo(1) O(1) C(6) -169.2(2) ? . . 2_555 2_555 O(1) Mo(1) Na(1) O(1) -120.00(17) ? 2_555 . . . O(1) Mo(1) Na(1) O(2) 25.65(19) ? 2_555 . . . O(1) Mo(1) Na(1) O(1) 120.00(16) ? 2_555 . . 3_555 O(1) Mo(1) Na(1) O(2) 145.65(17) ? 2_555 . . 2_555 O(1) Mo(1) Na(1) O(2) -94.3(2) ? 2_555 . . 3_555 Na(1) Mo(1) O(1) C(6) -169.2(4) ? . . 3_555 3_555 O(1) Mo(1) Na(1) O(1) 120.0(2) ? 3_555 . . . O(1) Mo(1) Na(1) O(2) -94.3(2) ? 3_555 . . . O(1) Mo(1) Na(1) O(1) -120.00(16) ? 3_555 . . 2_555 O(1) Mo(1) Na(1) O(2) 25.65(19) ? 3_555 . . 2_555 O(1) Mo(1) Na(1) O(2) 145.7(2) ? 3_555 . . 3_555 O(1) Mo(1) O(1) C(6) 148.5(2) ? . . 2_555 2_555 O(1) Mo(1) O(1) Na(1) -42.28(10) ? . . 2_555 . O(1) Mo(1) O(1) Na(1) 42.28(12) ? 2_555 . . . O(1) Mo(1) O(1) C(6) -127.0(4) ? 2_555 . . . O(1) Mo(1) O(1) C(6) -127.0(3) ? . . 3_555 3_555 O(1) Mo(1) O(1) Na(1) 42.28(13) ? . . 3_555 . O(1) Mo(1) O(1) Na(1) -42.28(14) ? 3_555 . . . O(1) Mo(1) O(1) C(6) 148.5(4) ? 3_555 . . . O(1) Mo(1) O(1) C(6) 148.5(3) ? 2_555 . 3_555 3_555 O(1) Mo(1) O(1) Na(1) -42.28(11) ? 2_555 . 3_555 . O(1) Mo(1) O(1) C(6) -127.0(2) ? 3_555 . 2_555 2_555 O(1) Mo(1) O(1) Na(1) 42.28(9) ? 3_555 . 2_555 . Mo(1) S(1) C(1) C(2) 172.1(4) ? . . . . Mo(1) S(1) C(1) C(6) -7.4(4) ? . . . . Mo(1) Na(1) O(1) C(6) 164.4(7) ? . . . . Mo(1) Na(1) O(1) C(6) 164.4(4) ? . . 2_555 2_555 Mo(1) Na(1) O(1) C(6) 164.4(5) ? . . 3_555 3_555 Mo(1) Na(1) O(2) C(7) -129.9(8) ? . . . . Mo(1) Na(1) O(2) C(10) 49.1(7) ? . . . . Mo(1) Na(1) O(2) C(7) -129.9(5) ? . . 2_555 2_555 Mo(1) Na(1) O(2) C(10) 49.1(5) ? . . 2_555 2_555 Mo(1) Na(1) O(2) C(7) -129.9(7) ? . . 3_555 3_555 Mo(1) Na(1) O(2) C(10) 49.1(7) ? . . 3_555 3_555 O(1) Na(1) O(1) Mo(1) 36.48(10) ? . . 2_555 . O(1) Na(1) O(1) C(6) -159.1(4) ? . . 2_555 2_555 O(1) Na(1) O(1) Mo(1) -36.48(12) ? 2_555 . . . O(1) Na(1) O(1) C(6) 127.9(6) ? 2_555 . . . O(1) Na(1) O(1) Mo(1) -36.48(12) ? . . 3_555 . O(1) Na(1) O(1) C(6) 127.9(5) ? . . 3_555 3_555 O(1) Na(1) O(1) Mo(1) 36.48(13) ? 3_555 . . . O(1) Na(1) O(1) C(6) -159.1(6) ? 3_555 . . . O(1) Na(1) O(2) C(7) -82.6(9) ? . . . . O(1) Na(1) O(2) C(10) 96.4(7) ? . . . . O(2) Na(1) O(1) Mo(1) -71.7(3) ? . . . . O(2) Na(1) O(1) C(6) 92.7(6) ? . . . . O(1) Na(1) O(2) C(7) -175.9(5) ? . . 2_555 2_555 O(1) Na(1) O(2) C(10) 3.1(5) ? . . 2_555 2_555 O(2) Na(1) O(1) Mo(1) 111.78(18) ? 2_555 . . . O(2) Na(1) O(1) C(6) -83.8(6) ? 2_555 . . . O(1) Na(1) O(2) C(7) -114.2(7) ? . . 3_555 3_555 O(1) Na(1) O(2) C(10) 64.8(7) ? . . 3_555 3_555 O(2) Na(1) O(1) Mo(1) -159.6(2) ? 3_555 . . . O(2) Na(1) O(1) C(6) 4.8(6) ? 3_555 . . . O(1) Na(1) O(1) Mo(1) 36.48(11) ? 2_555 . 3_555 . O(1) Na(1) O(1) C(6) -159.1(5) ? 2_555 . 3_555 3_555 O(1) Na(1) O(1) Mo(1) -36.48(9) ? 3_555 . 2_555 . O(1) Na(1) O(1) C(6) 127.9(4) ? 3_555 . 2_555 2_555 O(1) Na(1) O(2) C(7) -114.2(8) ? 2_555 . . . O(1) Na(1) O(2) C(10) 64.8(7) ? 2_555 . . . O(2) Na(1) O(1) Mo(1) -159.56(14) ? . . 2_555 . O(2) Na(1) O(1) C(6) 4.8(4) ? . . 2_555 2_555 O(1) Na(1) O(2) C(7) -82.6(7) ? 2_555 . 2_555 2_555 O(1) Na(1) O(2) C(10) 96.4(5) ? 2_555 . 2_555 2_555 O(2) Na(1) O(1) Mo(1) -71.7(3) ? 2_555 . 2_555 . O(2) Na(1) O(1) C(6) 92.7(5) ? 2_555 . 2_555 2_555 O(1) Na(1) O(2) C(7) -175.9(7) ? 2_555 . 3_555 3_555 O(1) Na(1) O(2) C(10) 3.1(7) ? 2_555 . 3_555 3_555 O(2) Na(1) O(1) Mo(1) 111.78(19) ? 3_555 . 2_555 . O(2) Na(1) O(1) C(6) -83.8(4) ? 3_555 . 2_555 2_555 O(1) Na(1) O(2) C(7) -175.9(8) ? 3_555 . . . O(1) Na(1) O(2) C(10) 3.1(7) ? 3_555 . . . O(2) Na(1) O(1) Mo(1) 111.8(2) ? . . 3_555 . O(2) Na(1) O(1) C(6) -83.8(5) ? . . 3_555 3_555 O(1) Na(1) O(2) C(7) -114.2(6) ? 3_555 . 2_555 2_555 O(1) Na(1) O(2) C(10) 64.8(5) ? 3_555 . 2_555 2_555 O(2) Na(1) O(1) Mo(1) -159.56(16) ? 2_555 . 3_555 . O(2) Na(1) O(1) C(6) 4.8(5) ? 2_555 . 3_555 3_555 O(1) Na(1) O(2) C(7) -82.6(8) ? 3_555 . 3_555 3_555 O(1) Na(1) O(2) C(10) 96.4(8) ? 3_555 . 3_555 3_555 O(2) Na(1) O(1) Mo(1) -71.7(4) ? 3_555 . 3_555 . O(2) Na(1) O(1) C(6) 92.7(5) ? 3_555 . 3_555 3_555 O(2) Na(1) O(2) C(7) 5.7(6) ? . . 2_555 2_555 O(2) Na(1) O(2) C(10) -175.2(5) ? . . 2_555 2_555 O(2) Na(1) O(2) C(7) 94.4(8) ? 2_555 . . . O(2) Na(1) O(2) C(10) -86.6(7) ? 2_555 . . . O(2) Na(1) O(2) C(7) 94.4(7) ? . . 3_555 3_555 O(2) Na(1) O(2) C(10) -86.6(7) ? . . 3_555 3_555 O(2) Na(1) O(2) C(7) 5.7(8) ? 3_555 . . . O(2) Na(1) O(2) C(10) -175.2(7) ? 3_555 . . . O(2) Na(1) O(2) C(7) 5.7(7) ? 2_555 . 3_555 3_555 O(2) Na(1) O(2) C(10) -175.2(7) ? 2_555 . 3_555 3_555 O(2) Na(1) O(2) C(7) 94.4(6) ? 3_555 . 2_555 2_555 O(2) Na(1) O(2) C(10) -86.6(5) ? 3_555 . 2_555 2_555 Mo(1) O(1) C(6) C(1) 7.9(6) ? . . . . Mo(1) O(1) C(6) C(5) -171.7(4) ? . . . . Na(1) O(1) C(6) C(1) -153.3(4) ? . . . . Na(1) O(1) C(6) C(5) 27.0(9) ? . . . . Na(1) O(2) C(7) C(8) -159.6(9) ? . . . . Na(1) O(2) C(10) C(9) -179.3(7) ? . . . . C(7) O(2) C(10) C(9) -0.1(8) ? . . . . C(10) O(2) C(7) C(8) 21.2(14) ? . . . . S(1) C(1) C(2) C(3) -179.7(4) ? . . . . S(1) C(1) C(6) O(1) 1.3(7) ? . . . . S(1) C(1) C(6) C(5) -179.0(4) ? . . . . C(2) C(1) C(6) O(1) -178.3(5) ? . . . . C(2) C(1) C(6) C(5) 1.4(8) ? . . . . C(6) C(1) C(2) C(3) -0.2(7) ? . . . . C(1) C(2) C(3) C(4) -2.5(9) ? . . . . C(2) C(3) C(4) C(5) 4.0(10) ? . . . . C(3) C(4) C(5) C(6) -2.8(10) ? . . . . C(4) C(5) C(6) O(1) 179.8(5) ? . . . . C(4) C(5) C(6) C(1) 0.1(7) ? . . . . O(2) C(7) C(8) C(9) -31.9(16) ? . . . . C(7) C(8) C(9) C(10) 34.0(16) ? . . . . C(8) C(9) C(10) O(2) -21.5(13) ? . . . . 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 Na(1) O(2) 2.323(6) ? . . Na(1) O(2) 2.323(6) ? . 2_555 Na(1) O(2) 2.323(4) ? . 3_555 Na(1) C(7) 3.387(15) ? . . Na(1) C(7) 3.387(13) ? . 2_555 Na(1) C(7) 3.387(11) ? . 3_555 Na(1) C(10) 3.490(11) ? . . Na(1) C(10) 3.490(13) ? . 2_555 Na(1) C(10) 3.490(8) ? . 3_555 O(1) O(2) 3.425(5) ? . 3_555 O(2) Na(1) 2.323(6) ? . . O(2) O(1) 3.425(5) ? . 2_555 O(2) O(2) 3.246(10) ? . 2_555 O(2) O(2) 3.246(6) ? . 3_555 O(2) C(7) 3.310(19) ? . 2_555 O(2) C(8) 2.350(13) ? . . O(2) C(9) 2.242(12) ? . . C(6) C(9) 3.496(18) ? . 17_545 C(7) Na(1) 3.387(15) ? . . C(7) O(2) 3.310(15) ? . 3_555 C(7) C(9) 2.098(13) ? . . C(7) C(10) 2.371(13) ? . . C(8) O(2) 2.350(13) ? . . C(8) C(10) 2.425(14) ? . . C(9) O(2) 2.242(12) ? . . C(9) C(6) 3.496(11) ? . 18_445 C(9) C(7) 2.098(13) ? . . C(10) Na(1) 3.490(11) ? . . C(10) C(7) 2.371(13) ? . . C(10) C(8) 2.425(14) ? . . S(1) H(1) 3.256 ? . 10_555 S(1) H(1) 3.560 ? . 11_455 S(1) H(2) 3.363 ? . 11_455 S(1) H(7) 3.100 ? . 14_554 S(1) H(10) 3.004 ? . 18_555 Na(1) H(5) 3.393 ? . . Na(1) H(5) 3.393 ? . 2_555 Na(1) H(5) 3.393 ? . 3_555 O(1) H(9) 3.588 ? . 17_545 O(1) H(10) 3.329 ? . 17_545 O(1) H(11) 3.591 ? . 3_555 O(1) H(11) 3.595 ? . 17_545 O(1) H(12) 3.590 ? . 18_555 O(2) H(4) 2.997 ? . 2_555 O(2) H(5) 2.020 ? . . O(2) H(5) 2.761 ? . 2_555 O(2) H(6) 2.020 ? . . O(2) H(6) 3.440 ? . 2_555 O(2) H(7) 3.169 ? . . O(2) H(8) 2.778 ? . . O(2) H(9) 2.741 ? . . O(2) H(10) 3.041 ? . . O(2) H(11) 2.091 ? . . O(2) H(12) 2.091 ? . . C(1) H(1) 3.432 ? . 10_555 C(1) H(9) 3.314 ? . 17_545 C(1) H(10) 3.252 ? . 17_545 C(1) H(12) 3.193 ? . 18_555 C(2) H(1) 3.521 ? . 10_555 C(2) H(6) 3.087 ? . 16_555 C(2) H(7) 3.545 ? . 14_554 C(2) H(7) 3.474 ? . 16_555 C(2) H(9) 3.548 ? . 17_545 C(3) H(2) 3.488 ? . 2_655 C(3) H(6) 2.914 ? . 16_555 C(3) H(7) 3.349 ? . 16_555 C(3) H(9) 3.469 ? . 17_545 C(4) H(3) 3.460 ? . 17_555 C(4) H(3) 3.233 ? . 18_545 C(4) H(4) 3.299 ? . 17_555 C(4) H(6) 3.406 ? . 16_555 C(4) H(9) 3.194 ? . 17_545 C(5) H(3) 3.429 ? . 18_545 C(5) H(9) 2.918 ? . 17_545 C(5) H(11) 3.115 ? . 3_555 C(5) H(11) 3.529 ? . 17_545 C(6) H(9) 2.984 ? . 17_545 C(6) H(10) 3.154 ? . 17_545 C(6) H(11) 3.498 ? . 3_555 C(6) H(12) 3.234 ? . 18_555 C(7) H(4) 3.388 ? . 2_555 C(7) H(5) 3.147 ? . 2_555 C(7) H(7) 1.969 ? . . C(7) H(8) 1.969 ? . . C(7) H(8) 3.395 ? . 5_556 C(7) H(9) 2.500 ? . . C(7) H(10) 2.943 ? . . C(7) H(11) 3.032 ? . . C(7) H(12) 3.033 ? . . C(7) H(12) 3.330 ? . 3_555 C(8) H(1) 3.176 ? . 9_455 C(8) H(5) 1.938 ? . . C(8) H(5) 3.426 ? . 2_555 C(8) H(6) 1.938 ? . . C(8) H(8) 3.230 ? . 5_556 C(8) H(9) 1.940 ? . . C(8) H(10) 1.940 ? . . C(8) H(11) 3.178 ? . . C(8) H(12) 2.938 ? . . C(9) H(1) 3.297 ? . 9_455 C(9) H(5) 2.943 ? . . C(9) H(6) 2.519 ? . . C(9) H(7) 1.983 ? . . C(9) H(8) 1.983 ? . . C(9) H(11) 2.045 ? . . C(9) H(12) 2.045 ? . . C(10) H(4) 3.303 ? . 2_555 C(10) H(5) 3.151 ? . . C(10) H(5) 3.326 ? . 2_555 C(10) H(6) 2.874 ? . . C(10) H(6) 3.566 ? . 2_555 C(10) H(7) 3.232 ? . . C(10) H(8) 2.845 ? . . C(10) H(9) 1.999 ? . . C(10) H(10) 1.999 ? . . C(10) H(11) 3.367 ? . 16_445 H(1) S(1) 3.256 ? . 10_555 H(1) S(1) 3.560 ? . 12_555 H(1) C(1) 3.432 ? . 10_555 H(1) C(2) 3.521 ? . 10_555 H(1) C(8) 3.176 ? . 14_554 H(1) C(9) 3.297 ? . 14_554 H(1) H(1) 3.364 ? . 10_555 H(1) H(6) 3.280 ? . 16_555 H(1) H(7) 2.904 ? . 14_554 H(1) H(7) 3.153 ? . 16_555 H(1) H(8) 2.986 ? . 14_554 H(1) H(9) 3.516 ? . 14_554 H(1) H(10) 2.682 ? . 14_554 H(2) S(1) 3.364 ? . 12_555 H(2) C(3) 3.488 ? . 3_665 H(2) H(2) 3.225 ? . 2_655 H(2) H(2) 3.225 ? . 3_665 H(2) H(6) 3.035 ? . 16_555 H(2) H(7) 2.940 ? . 16_555 H(2) H(9) 3.289 ? . 16_555 H(3) C(4) 3.233 ? . 17_555 H(3) C(4) 3.460 ? . 18_545 H(3) C(5) 3.429 ? . 17_555 H(3) H(3) 3.329 ? . 2_655 H(3) H(3) 3.329 ? . 3_665 H(3) H(3) 2.619 ? . 17_555 H(3) H(3) 2.619 ? . 18_545 H(3) H(4) 3.000 ? . 17_555 H(4) O(2) 2.997 ? . 3_555 H(4) C(4) 3.299 ? . 18_545 H(4) C(7) 3.388 ? . 3_555 H(4) C(10) 3.303 ? . 3_555 H(4) H(3) 3.000 ? . 18_545 H(4) H(6) 2.837 ? . 3_555 H(4) H(9) 3.298 ? . 3_555 H(4) H(9) 3.258 ? . 17_545 H(4) H(11) 2.833 ? . 3_555 H(4) H(11) 3.296 ? . 17_545 H(5) Na(1) 3.393 ? . . H(5) O(2) 2.020 ? . . H(5) O(2) 2.761 ? . 3_555 H(5) C(7) 3.147 ? . 3_555 H(5) C(8) 1.938 ? . . H(5) C(8) 3.426 ? . 3_555 H(5) C(9) 2.943 ? . . H(5) C(10) 3.151 ? . . H(5) C(10) 3.326 ? . 3_555 H(5) H(5) 2.856 ? . 2_555 H(5) H(5) 2.856 ? . 3_555 H(5) H(6) 1.586 ? . . H(5) H(7) 2.439 ? . . H(5) H(8) 2.144 ? . . H(5) H(8) 2.935 ? . 3_555 H(5) H(8) 2.849 ? . 5_556 H(5) H(9) 3.436 ? . . H(5) H(12) 2.987 ? . 3_555 H(6) O(2) 2.020 ? . . H(6) O(2) 3.440 ? . 3_555 H(6) C(2) 3.087 ? . 16_555 H(6) C(3) 2.914 ? . 16_555 H(6) C(4) 3.406 ? . 16_555 H(6) C(8) 1.938 ? . . H(6) C(9) 2.519 ? . . H(6) C(10) 2.874 ? . . H(6) C(10) 3.566 ? . 3_555 H(6) H(1) 3.280 ? . 16_555 H(6) H(2) 3.035 ? . 16_555 H(6) H(4) 2.837 ? . 2_555 H(6) H(5) 1.586 ? . . H(6) H(7) 2.123 ? . . H(6) H(8) 2.733 ? . . H(6) H(8) 3.584 ? . 5_556 H(6) H(9) 2.544 ? . . H(6) H(10) 3.446 ? . . H(6) H(11) 3.282 ? . . H(6) H(12) 2.877 ? . 3_555 H(7) S(1) 3.100 ? . 9_455 H(7) O(2) 3.169 ? . . H(7) C(2) 3.545 ? . 9_455 H(7) C(2) 3.474 ? . 16_555 H(7) C(3) 3.349 ? . 16_555 H(7) C(7) 1.969 ? . . H(7) C(9) 1.983 ? . . H(7) C(10) 3.232 ? . . H(7) H(1) 2.904 ? . 9_455 H(7) H(1) 3.153 ? . 16_555 H(7) H(2) 2.940 ? . 16_555 H(7) H(5) 2.439 ? . . H(7) H(6) 2.123 ? . . H(7) H(8) 1.603 ? . . H(7) H(8) 2.913 ? . 5_556 H(7) H(9) 2.125 ? . . H(7) H(10) 2.421 ? . . H(7) H(10) 3.573 ? . 5_556 H(8) O(2) 2.778 ? . . H(8) C(7) 1.969 ? . . H(8) C(7) 3.395 ? . 6_556 H(8) C(8) 3.230 ? . 6_556 H(8) C(9) 1.983 ? . . H(8) C(10) 2.845 ? . . H(8) H(1) 2.986 ? . 9_455 H(8) H(5) 2.144 ? . . H(8) H(5) 2.935 ? . 2_555 H(8) H(5) 2.849 ? . 6_556 H(8) H(6) 2.733 ? . . H(8) H(6) 3.584 ? . 6_556 H(8) H(7) 1.603 ? . . H(8) H(7) 2.913 ? . 6_556 H(8) H(8) 3.045 ? . 5_556 H(8) H(8) 3.045 ? . 6_556 H(8) H(9) 2.738 ? . . H(8) H(10) 2.155 ? . . H(8) H(12) 3.058 ? . . H(9) O(1) 3.588 ? . 18_445 H(9) O(2) 2.741 ? . . H(9) C(1) 3.314 ? . 18_445 H(9) C(2) 3.548 ? . 18_445 H(9) C(3) 3.469 ? . 18_445 H(9) C(4) 3.194 ? . 18_445 H(9) C(5) 2.918 ? . 18_445 H(9) C(6) 2.984 ? . 18_445 H(9) C(7) 2.500 ? . . H(9) C(8) 1.940 ? . . H(9) C(10) 1.999 ? . . H(9) H(1) 3.516 ? . 9_455 H(9) H(2) 3.289 ? . 16_555 H(9) H(4) 3.298 ? . 2_555 H(9) H(4) 3.258 ? . 18_445 H(9) H(5) 3.436 ? . . H(9) H(6) 2.544 ? . . H(9) H(7) 2.125 ? . . H(9) H(8) 2.738 ? . . H(9) H(10) 1.580 ? . . H(9) H(11) 2.158 ? . . H(9) H(12) 2.756 ? . . H(10) S(1) 3.004 ? . 17_445 H(10) O(1) 3.329 ? . 18_445 H(10) O(2) 3.041 ? . . H(10) C(1) 3.252 ? . 18_445 H(10) C(6) 3.154 ? . 18_445 H(10) C(7) 2.943 ? . . H(10) C(8) 1.940 ? . . H(10) C(10) 1.999 ? . . H(10) H(1) 2.682 ? . 9_455 H(10) H(6) 3.446 ? . . H(10) H(7) 2.421 ? . . H(10) H(7) 3.573 ? . 6_556 H(10) H(8) 2.155 ? . . H(10) H(9) 1.580 ? . . H(10) H(11) 2.554 ? . . H(10) H(12) 2.178 ? . . H(11) O(1) 3.591 ? . 2_555 H(11) O(1) 3.595 ? . 18_445 H(11) O(2) 2.091 ? . . H(11) C(5) 3.115 ? . 2_555 H(11) C(5) 3.529 ? . 18_445 H(11) C(6) 3.498 ? . 2_555 H(11) C(7) 3.032 ? . . H(11) C(8) 3.178 ? . . H(11) C(9) 2.045 ? . . H(11) C(10) 3.367 ? . 16_445 H(11) H(4) 2.833 ? . 2_555 H(11) H(4) 3.296 ? . 18_445 H(11) H(6) 3.282 ? . . H(11) H(9) 2.158 ? . . H(11) H(10) 2.554 ? . . H(11) H(11) 2.892 ? . 16_445 H(11) H(12) 1.604 ? . . H(11) H(12) 3.006 ? . 16_445 H(12) O(1) 3.590 ? . 17_445 H(12) O(2) 2.091 ? . . H(12) C(1) 3.193 ? . 17_445 H(12) C(6) 3.234 ? . 17_445 H(12) C(7) 3.033 ? . . H(12) C(7) 3.330 ? . 2_555 H(12) C(8) 2.938 ? . . H(12) C(9) 2.045 ? . . H(12) H(5) 2.987 ? . 2_555 H(12) H(6) 2.877 ? . 2_555 H(12) H(8) 3.058 ? . . H(12) H(9) 2.756 ? . . H(12) H(10) 2.178 ? . . H(12) H(11) 1.604 ? . . H(12) H(11) 3.006 ? . 16_445 #============================================================================== data___100512MompTBA_a_135 _database_code_depnum_ccdc_archive 'CCDC 823174' #TrackingRef '- Revised_CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C34 H48 Mo N O3 S3 ' _chemical_formula_moiety 'C34 H48 Mo N O3 S3 ' _chemical_formula_weight 710.88 _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 9.600(3) _cell_length_b 18.538(5) _cell_length_c 19.720(6) _cell_angle_alpha 90.0000 _cell_angle_beta 97.4835(11) _cell_angle_gamma 90.0000 _cell_volume 3479.4(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10174 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 223.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1492.00 _exptl_absorpt_coefficient_mu 0.589 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.728 _exptl_absorpt_correction_T_max 0.899 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _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 27972 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_ambient_temperature 223 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 7962 _reflns_number_gt 6374 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.1432 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 7962 _refine_ls_number_parameters 380 _refine_ls_goodness_of_fit_ref 0.842 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0993P)^2^+4.2282P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0170 _refine_diff_density_max 1.09 _refine_diff_density_min -0.62 _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) ; N N 0.006 0.003 ; 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) ; Mo Mo -1.683 0.686 ; 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 Mo(1) Mo 0.73378(3) 0.125792(13) 0.290290(13) 0.03054(10) Uani 1.00 1 d . . . S(1) S 0.75478(9) 0.02582(4) 0.36503(5) 0.0402(2) Uani 1.00 1 d . . . S(2) S 0.48511(8) 0.11093(5) 0.27020(4) 0.03657(17) Uani 1.00 1 d . . . S(3) S 0.68889(9) 0.18521(4) 0.39205(4) 0.03740(18) Uani 1.00 1 d . . . O(1) O 0.9350(2) 0.10202(12) 0.28750(12) 0.0384(4) Uani 1.00 1 d . . . O(2) O 0.7074(2) 0.10100(12) 0.19131(12) 0.0390(5) Uani 1.00 1 d . . . O(3) O 0.7679(2) 0.22775(11) 0.26586(11) 0.0354(4) Uani 1.00 1 d . . . N(1) N 1.1796(2) 0.30793(14) 0.25307(14) 0.0349(5) Uani 1.00 1 d . . . C(1) C 0.9359(3) 0.01166(17) 0.37160(17) 0.0385(6) Uani 1.00 1 d . . . C(2) C 1.0099(4) -0.0375(2) 0.4167(2) 0.0504(8) Uani 1.00 1 d . . . C(3) C 1.1520(4) -0.0463(2) 0.4159(2) 0.0582(10) Uani 1.00 1 d . . . C(4) C 1.2218(4) -0.0076(2) 0.3705(2) 0.0561(9) Uani 1.00 1 d . . . C(5) C 1.1494(3) 0.0410(2) 0.32554(19) 0.0448(7) Uani 1.00 1 d . . . C(6) C 1.0065(3) 0.05235(17) 0.32701(16) 0.0367(6) Uani 1.00 1 d . . . C(7) C 0.4613(3) 0.09766(16) 0.18168(16) 0.0338(6) Uani 1.00 1 d . . . C(8) C 0.3318(3) 0.09192(18) 0.14162(18) 0.0423(7) Uani 1.00 1 d . . . C(9) C 0.3243(4) 0.0847(2) 0.0714(2) 0.0521(9) Uani 1.00 1 d . . . C(10) C 0.4467(4) 0.0810(2) 0.04161(19) 0.0515(9) Uani 1.00 1 d . . . C(11) C 0.5765(4) 0.08580(19) 0.08044(18) 0.0472(8) Uani 1.00 1 d . . . C(12) C 0.5845(3) 0.09509(15) 0.15125(16) 0.0345(6) Uani 1.00 1 d . . . C(13) C 0.6723(3) 0.27370(17) 0.36104(17) 0.0356(6) Uani 1.00 1 d . . . C(14) C 0.6168(3) 0.33092(18) 0.39484(18) 0.0413(7) Uani 1.00 1 d . . . C(15) C 0.6078(3) 0.39860(19) 0.3645(2) 0.0489(8) Uani 1.00 1 d . . . C(16) C 0.6554(3) 0.40937(18) 0.3019(2) 0.0450(8) Uani 1.00 1 d . . . C(17) C 0.7120(3) 0.35332(17) 0.26860(18) 0.0384(6) Uani 1.00 1 d . . . C(18) C 0.7186(2) 0.28450(16) 0.29773(15) 0.0311(6) Uani 1.00 1 d . . . C(19) C 1.0773(3) 0.36573(18) 0.2736(2) 0.0430(7) Uani 1.00 1 d . . . C(20) C 1.1452(4) 0.4286(2) 0.3136(2) 0.0548(9) Uani 1.00 1 d . . . C(21) C 1.0372(4) 0.4730(2) 0.3456(2) 0.0619(10) Uani 1.00 1 d . . . C(22) C 0.9902(5) 0.4397(3) 0.4072(2) 0.0828(15) Uani 1.00 1 d . . . C(23) C 1.2641(3) 0.27528(19) 0.31464(18) 0.0429(7) Uani 1.00 1 d . . . C(24) C 1.1809(4) 0.2442(2) 0.3681(2) 0.0525(9) Uani 1.00 1 d . . . C(25) C 1.2749(4) 0.2016(2) 0.4221(2) 0.0660(12) Uani 1.00 1 d . . . C(26) C 1.1893(5) 0.1669(3) 0.4716(2) 0.0827(15) Uani 1.00 1 d . . . C(27) C 1.2765(3) 0.34517(19) 0.20887(18) 0.0410(7) Uani 1.00 1 d . . . C(28) C 1.3728(3) 0.2963(2) 0.1756(2) 0.0465(8) Uani 1.00 1 d . . . C(29) C 1.4563(3) 0.3396(2) 0.1301(2) 0.0501(8) Uani 1.00 1 d . . . C(30) C 1.5540(4) 0.2932(2) 0.0941(2) 0.0679(11) Uani 1.00 1 d . . . C(31) C 1.0942(3) 0.24937(19) 0.21389(18) 0.0420(7) Uani 1.00 1 d . . . C(32) C 1.0167(4) 0.2674(2) 0.14505(18) 0.0489(8) Uani 1.00 1 d . . . C(33) C 0.9597(4) 0.1993(2) 0.1091(2) 0.0651(11) Uani 1.00 1 d . . . C(34) C 0.8859(5) 0.2088(3) 0.0401(2) 0.0780(14) Uani 1.00 1 d . . . H(1) H 0.9628 -0.0642 0.4473 0.061 Uiso 1.00 1 c R . . H(2) H 1.2023 -0.0789 0.4464 0.070 Uiso 1.00 1 c R . . H(3) H 1.3187 -0.0143 0.3701 0.067 Uiso 1.00 1 c R . . H(4) H 1.1968 0.0662 0.2941 0.054 Uiso 1.00 1 c R . . H(5) H 0.2490 0.0930 0.1623 0.051 Uiso 1.00 1 c R . . H(6) H 0.2365 0.0823 0.0441 0.062 Uiso 1.00 1 c R . . H(7) H 0.4414 0.0750 -0.0060 0.062 Uiso 1.00 1 c R . . H(8) H 0.6590 0.0829 0.0596 0.057 Uiso 1.00 1 c R . . H(9) H 0.5859 0.3237 0.4376 0.050 Uiso 1.00 1 c R . . H(10) H 0.5692 0.4373 0.3866 0.059 Uiso 1.00 1 c R . . H(11) H 0.6491 0.4555 0.2819 0.054 Uiso 1.00 1 c R . . H(12) H 0.7459 0.3613 0.2266 0.046 Uiso 1.00 1 c R . . H(13) H 1.0222 0.3843 0.2320 0.052 Uiso 1.00 1 c R . . H(14) H 1.0117 0.3425 0.3010 0.052 Uiso 1.00 1 c R . . H(15) H 1.1921 0.4594 0.2831 0.066 Uiso 1.00 1 c R . . H(16) H 1.2166 0.4106 0.3497 0.066 Uiso 1.00 1 c R . . H(17) H 1.0776 0.5204 0.3581 0.074 Uiso 1.00 1 c R . . H(18) H 0.9550 0.4805 0.3113 0.074 Uiso 1.00 1 c R . . H(19) H 1.3276 0.3123 0.3365 0.051 Uiso 1.00 1 c R . . H(20) H 1.3224 0.2368 0.2992 0.051 Uiso 1.00 1 c R . . H(21) H 1.1070 0.2126 0.3458 0.063 Uiso 1.00 1 c R . . H(22) H 1.1357 0.2836 0.3902 0.063 Uiso 1.00 1 c R . . H(23) H 1.3253 0.1643 0.3998 0.079 Uiso 1.00 1 c R . . H(24) H 1.3445 0.2340 0.4468 0.079 Uiso 1.00 1 c R . . H(25) H 1.2186 0.3722 0.1729 0.049 Uiso 1.00 1 c R . . H(26) H 1.3341 0.3802 0.2373 0.049 Uiso 1.00 1 c R . . H(27) H 1.3174 0.2595 0.1485 0.056 Uiso 1.00 1 c R . . H(28) H 1.4371 0.2717 0.2109 0.056 Uiso 1.00 1 c R . . H(29) H 1.5117 0.3760 0.1577 0.060 Uiso 1.00 1 c R . . H(30) H 1.3912 0.3650 0.0957 0.060 Uiso 1.00 1 c R . . H(31) H 1.0253 0.2319 0.2426 0.050 Uiso 1.00 1 c R . . H(32) H 1.1576 0.2091 0.2079 0.050 Uiso 1.00 1 c R . . H(33) H 1.0802 0.2918 0.1174 0.059 Uiso 1.00 1 c R . . H(34) H 0.9390 0.3003 0.1504 0.059 Uiso 1.00 1 c R . . H(35) H 1.0383 0.1660 0.1067 0.078 Uiso 1.00 1 c R . . H(36) H 0.8953 0.1763 0.1372 0.078 Uiso 1.00 1 c R . . H(37) H 0.9100 0.4087 0.3935 0.099 Uiso 1.00 1 c R . . H(38) H 0.9636 0.4772 0.4372 0.099 Uiso 1.00 1 c R . . H(39) H 1.0662 0.4113 0.4311 0.099 Uiso 1.00 1 c R . . H(40) H 1.1814 0.1997 0.5092 0.099 Uiso 1.00 1 c R . . H(41) H 1.2349 0.1227 0.4891 0.099 Uiso 1.00 1 c R . . H(42) H 1.0963 0.1558 0.4485 0.099 Uiso 1.00 1 c R . . H(43) H 1.6443 0.2894 0.1225 0.081 Uiso 1.00 1 c R . . H(44) H 1.5667 0.3151 0.0507 0.081 Uiso 1.00 1 c R . . H(45) H 1.5137 0.2455 0.0863 0.081 Uiso 1.00 1 c R . . H(46) H 0.7869 0.2169 0.0424 0.094 Uiso 1.00 1 c R . . H(47) H 0.8973 0.1658 0.0133 0.094 Uiso 1.00 1 c R . . H(48) H 0.9247 0.2500 0.0186 0.094 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 Mo(1) 0.02851(15) 0.02572(15) 0.03934(17) -0.00264(9) 0.01181(11) -0.00300(10) S(1) 0.0399(4) 0.0297(3) 0.0545(5) -0.0027(3) 0.0197(3) 0.0041(3) S(2) 0.0287(3) 0.0427(4) 0.0404(4) -0.0021(3) 0.0119(3) -0.0038(3) S(3) 0.0441(4) 0.0330(3) 0.0366(4) -0.0037(3) 0.0108(3) -0.0033(3) O(1) 0.0336(10) 0.0340(11) 0.0503(13) 0.0010(9) 0.0158(9) 0.0065(10) O(2) 0.0342(11) 0.0389(11) 0.0466(12) -0.0045(9) 0.0147(9) -0.0091(10) O(3) 0.0403(11) 0.0269(10) 0.0420(11) -0.0007(8) 0.0166(9) -0.0014(8) N(1) 0.0316(12) 0.0341(13) 0.0408(14) -0.0039(10) 0.0115(10) -0.0010(10) C(1) 0.0403(16) 0.0312(15) 0.0457(17) -0.0007(12) 0.0125(14) -0.0032(13) C(2) 0.060(2) 0.0411(18) 0.051(2) 0.0004(16) 0.0084(17) 0.0023(15) C(3) 0.056(2) 0.052(2) 0.063(2) 0.0137(18) -0.0040(19) 0.0014(19) C(4) 0.0398(18) 0.059(2) 0.069(2) 0.0118(17) 0.0038(17) -0.008(2) C(5) 0.0342(16) 0.0498(19) 0.052(2) 0.0013(14) 0.0107(14) -0.0052(16) C(6) 0.0354(15) 0.0356(15) 0.0405(16) 0.0020(12) 0.0099(12) -0.0043(13) C(7) 0.0379(15) 0.0246(13) 0.0399(16) -0.0010(11) 0.0089(12) -0.0019(12) C(8) 0.0406(17) 0.0361(16) 0.0499(19) -0.0018(13) 0.0054(14) -0.0006(14) C(9) 0.052(2) 0.046(2) 0.056(2) -0.0049(16) -0.0036(17) 0.0032(17) C(10) 0.071(2) 0.0440(19) 0.0390(18) -0.0092(17) 0.0051(17) -0.0011(15) C(11) 0.061(2) 0.0413(18) 0.0424(18) -0.0088(16) 0.0172(16) -0.0034(14) C(12) 0.0432(16) 0.0221(13) 0.0386(16) -0.0049(12) 0.0073(12) -0.0030(11) C(13) 0.0321(14) 0.0332(15) 0.0412(16) -0.0017(12) 0.0032(12) -0.0075(12) C(14) 0.0457(17) 0.0384(17) 0.0416(17) -0.0020(14) 0.0127(14) -0.0129(14) C(15) 0.0485(19) 0.0349(17) 0.064(2) 0.0015(15) 0.0093(17) -0.0150(16) C(16) 0.0458(18) 0.0291(15) 0.060(2) 0.0019(13) 0.0054(16) -0.0039(14) C(17) 0.0379(16) 0.0307(15) 0.0466(18) -0.0015(12) 0.0058(13) -0.0014(13) C(18) 0.0273(13) 0.0250(13) 0.0409(16) -0.0039(10) 0.0039(11) -0.0042(11) C(19) 0.0348(16) 0.0430(18) 0.053(2) 0.0016(13) 0.0126(14) 0.0024(15) C(20) 0.048(2) 0.050(2) 0.067(2) 0.0005(16) 0.0092(18) -0.0116(18) C(21) 0.067(2) 0.058(2) 0.064(2) 0.002(2) 0.019(2) -0.013(2) C(22) 0.073(3) 0.121(4) 0.055(2) 0.027(3) 0.008(2) -0.008(2) C(23) 0.0372(16) 0.0418(18) 0.0491(19) -0.0002(13) 0.0036(14) 0.0034(15) C(24) 0.054(2) 0.056(2) 0.048(2) 0.0018(17) 0.0091(16) 0.0019(17) C(25) 0.060(2) 0.089(3) 0.046(2) -0.017(2) -0.0054(18) 0.016(2) C(26) 0.093(3) 0.103(4) 0.052(2) -0.010(3) 0.008(2) 0.017(2) C(27) 0.0366(16) 0.0369(17) 0.0509(19) -0.0062(13) 0.0108(14) 0.0040(14) C(28) 0.0365(16) 0.0468(19) 0.058(2) -0.0031(14) 0.0127(15) -0.0001(16) C(29) 0.0422(18) 0.061(2) 0.049(2) -0.0023(16) 0.0131(15) 0.0107(17) C(30) 0.059(2) 0.078(3) 0.070(2) -0.004(2) 0.025(2) -0.002(2) C(31) 0.0360(16) 0.0435(18) 0.0478(18) -0.0103(13) 0.0110(14) -0.0016(14) C(32) 0.051(2) 0.054(2) 0.0429(18) -0.0125(16) 0.0095(15) -0.0014(16) C(33) 0.063(2) 0.073(2) 0.057(2) -0.023(2) 0.002(2) -0.004(2) C(34) 0.070(2) 0.106(4) 0.057(2) -0.014(2) 0.004(2) -0.012(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _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 Mo(1) S(1) 2.3601(8) yes . . Mo(1) S(2) 2.3843(8) yes . . Mo(1) S(3) 2.3772(8) yes . . Mo(1) O(1) 1.989(2) yes . . Mo(1) O(2) 1.989(2) yes . . Mo(1) O(3) 1.988(2) yes . . S(1) C(1) 1.746(3) yes . . S(2) C(7) 1.748(3) yes . . S(3) C(13) 1.751(3) yes . . O(1) C(6) 1.336(3) yes . . O(2) C(12) 1.337(3) yes . . O(3) C(18) 1.343(3) yes . . N(1) C(19) 1.543(4) yes . . N(1) C(23) 1.497(4) yes . . N(1) C(27) 1.521(4) yes . . N(1) C(31) 1.511(4) yes . . C(1) C(2) 1.400(4) yes . . C(1) C(6) 1.399(4) yes . . C(2) C(3) 1.377(5) yes . . C(3) C(4) 1.387(6) yes . . C(4) C(5) 1.384(5) yes . . C(5) C(6) 1.393(4) yes . . C(7) C(8) 1.387(4) yes . . C(7) C(12) 1.394(4) yes . . C(8) C(9) 1.385(5) yes . . C(9) C(10) 1.382(6) yes . . C(10) C(11) 1.378(5) yes . . C(11) C(12) 1.399(4) yes . . C(13) C(14) 1.395(4) yes . . C(13) C(18) 1.393(4) yes . . C(14) C(15) 1.388(4) yes . . C(15) C(16) 1.385(5) yes . . C(16) C(17) 1.378(4) yes . . C(17) C(18) 1.397(4) yes . . C(19) C(20) 1.507(5) yes . . C(20) C(21) 1.524(6) yes . . C(21) C(22) 1.483(7) yes . . C(23) C(24) 1.517(5) yes . . C(24) C(25) 1.523(5) yes . . C(25) C(26) 1.501(7) yes . . C(27) C(28) 1.505(5) yes . . C(28) C(29) 1.511(5) yes . . C(29) C(30) 1.515(6) yes . . C(31) C(32) 1.498(4) yes . . C(32) C(33) 1.515(5) yes . . C(33) C(34) 1.461(6) yes . . C(2) H(1) 0.94 no . . C(3) H(2) 0.94 no . . C(4) H(3) 0.94 no . . C(5) H(4) 0.94 no . . C(8) H(5) 0.94 no . . C(9) H(6) 0.94 no . . C(10) H(7) 0.94 no . . C(11) H(8) 0.94 no . . C(14) H(9) 0.94 no . . C(15) H(10) 0.94 no . . C(16) H(11) 0.94 no . . C(17) H(12) 0.94 no . . C(19) H(13) 0.98 no . . C(19) H(14) 0.98 no . . C(20) H(15) 0.98 no . . C(20) H(16) 0.98 no . . C(21) H(17) 0.98 no . . C(21) H(18) 0.98 no . . C(22) H(37) 0.97 no . . C(22) H(38) 0.97 no . . C(22) H(39) 0.97 no . . C(23) H(19) 0.98 no . . C(23) H(20) 0.98 no . . C(24) H(21) 0.98 no . . C(24) H(22) 0.98 no . . C(25) H(23) 0.98 no . . C(25) H(24) 0.98 no . . C(26) H(40) 0.97 no . . C(26) H(41) 0.97 no . . C(26) H(42) 0.97 no . . C(27) H(25) 0.98 no . . C(27) H(26) 0.98 no . . C(28) H(27) 0.98 no . . C(28) H(28) 0.98 no . . C(29) H(29) 0.98 no . . C(29) H(30) 0.98 no . . C(30) H(43) 0.97 no . . C(30) H(44) 0.97 no . . C(30) H(45) 0.97 no . . C(31) H(31) 0.98 no . . C(31) H(32) 0.98 no . . C(32) H(33) 0.98 no . . C(32) H(34) 0.98 no . . C(33) H(35) 0.98 no . . C(33) H(36) 0.98 no . . C(34) H(46) 0.97 no . . C(34) H(47) 0.97 no . . C(34) H(48) 0.97 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) Mo(1) S(2) 90.88(3) yes . . . S(1) Mo(1) S(3) 81.19(2) yes . . . S(1) Mo(1) O(1) 80.74(7) yes . . . S(1) Mo(1) O(2) 114.90(6) yes . . . S(1) Mo(1) O(3) 153.44(6) yes . . . S(2) Mo(1) S(3) 84.62(3) yes . . . S(2) Mo(1) O(1) 157.62(6) yes . . . S(2) Mo(1) O(2) 79.26(6) yes . . . S(2) Mo(1) O(3) 105.23(6) yes . . . S(3) Mo(1) O(1) 114.17(6) yes . . . S(3) Mo(1) O(2) 157.16(6) yes . . . S(3) Mo(1) O(3) 79.50(6) yes . . . O(1) Mo(1) O(2) 85.50(9) yes . . . O(1) Mo(1) O(3) 90.72(8) yes . . . O(2) Mo(1) O(3) 89.18(8) yes . . . Mo(1) S(1) C(1) 99.65(11) yes . . . Mo(1) S(2) C(7) 100.36(10) yes . . . Mo(1) S(3) C(13) 99.07(11) yes . . . Mo(1) O(1) C(6) 124.3(2) yes . . . Mo(1) O(2) C(12) 126.0(2) yes . . . Mo(1) O(3) C(18) 123.51(19) yes . . . C(19) N(1) C(23) 111.3(2) yes . . . C(19) N(1) C(27) 107.1(2) yes . . . C(19) N(1) C(31) 108.2(2) yes . . . C(23) N(1) C(27) 109.9(2) yes . . . C(23) N(1) C(31) 109.0(2) yes . . . C(27) N(1) C(31) 111.4(2) yes . . . S(1) C(1) C(2) 124.2(2) yes . . . S(1) C(1) C(6) 115.5(2) yes . . . C(2) C(1) C(6) 120.2(3) yes . . . C(1) C(2) C(3) 119.5(3) yes . . . C(2) C(3) C(4) 120.5(3) yes . . . C(3) C(4) C(5) 120.4(3) yes . . . C(4) C(5) C(6) 119.9(3) yes . . . O(1) C(6) C(1) 119.0(2) yes . . . O(1) C(6) C(5) 121.6(3) yes . . . C(1) C(6) C(5) 119.4(2) yes . . . S(2) C(7) C(8) 124.8(2) yes . . . S(2) C(7) C(12) 115.3(2) yes . . . C(8) C(7) C(12) 119.9(2) yes . . . C(7) C(8) C(9) 120.2(3) yes . . . C(8) C(9) C(10) 119.5(3) yes . . . C(9) C(10) C(11) 121.2(3) yes . . . C(10) C(11) C(12) 119.4(3) yes . . . O(2) C(12) C(7) 118.4(2) yes . . . O(2) C(12) C(11) 121.9(3) yes . . . C(7) C(12) C(11) 119.7(2) yes . . . S(3) C(13) C(14) 124.7(2) yes . . . S(3) C(13) C(18) 115.0(2) yes . . . C(14) C(13) C(18) 120.3(2) yes . . . C(13) C(14) C(15) 119.2(3) yes . . . C(14) C(15) C(16) 120.3(3) yes . . . C(15) C(16) C(17) 120.8(3) yes . . . C(16) C(17) C(18) 119.5(3) yes . . . O(3) C(18) C(13) 118.7(2) yes . . . O(3) C(18) C(17) 121.5(2) yes . . . C(13) C(18) C(17) 119.8(2) yes . . . N(1) C(19) C(20) 115.3(2) yes . . . C(19) C(20) C(21) 111.3(3) yes . . . C(20) C(21) C(22) 114.2(3) yes . . . N(1) C(23) C(24) 116.0(2) yes . . . C(23) C(24) C(25) 111.4(3) yes . . . C(24) C(25) C(26) 110.7(3) yes . . . N(1) C(27) C(28) 115.6(2) yes . . . C(27) C(28) C(29) 110.0(3) yes . . . C(28) C(29) C(30) 112.6(3) yes . . . N(1) C(31) C(32) 118.4(2) yes . . . C(31) C(32) C(33) 110.2(3) yes . . . C(32) C(33) C(34) 116.0(4) yes . . . C(1) C(2) H(1) 120 no . . . C(3) C(2) H(1) 120 no . . . C(2) C(3) H(2) 120 no . . . C(4) C(3) H(2) 120 no . . . C(3) C(4) H(3) 120 no . . . C(5) C(4) H(3) 120 no . . . C(4) C(5) H(4) 120 no . . . C(6) C(5) H(4) 120 no . . . C(7) C(8) H(5) 120 no . . . C(9) C(8) H(5) 120 no . . . C(8) C(9) H(6) 120 no . . . C(10) C(9) H(6) 120 no . . . C(9) C(10) H(7) 119 no . . . C(11) C(10) H(7) 119 no . . . C(10) C(11) H(8) 120 no . . . C(12) C(11) H(8) 120 no . . . C(13) C(14) H(9) 120 no . . . C(15) C(14) H(9) 120 no . . . C(14) C(15) H(10) 120 no . . . C(16) C(15) H(10) 120 no . . . C(15) C(16) H(11) 120 no . . . C(17) C(16) H(11) 120 no . . . C(16) C(17) H(12) 120 no . . . C(18) C(17) H(12) 120 no . . . N(1) C(19) H(13) 109 no . . . N(1) C(19) H(14) 108 no . . . C(20) C(19) H(13) 109 no . . . C(20) C(19) H(14) 108 no . . . H(13) C(19) H(14) 108 no . . . C(19) C(20) H(15) 109 no . . . C(19) C(20) H(16) 109 no . . . C(21) C(20) H(15) 109 no . . . C(21) C(20) H(16) 109 no . . . H(15) C(20) H(16) 108 no . . . C(20) C(21) H(17) 109 no . . . C(20) C(21) H(18) 109 no . . . C(22) C(21) H(17) 109 no . . . C(22) C(21) H(18) 109 no . . . H(17) C(21) H(18) 108 no . . . C(21) C(22) H(37) 110 no . . . C(21) C(22) H(38) 110 no . . . C(21) C(22) H(39) 110 no . . . H(37) C(22) H(38) 110 no . . . H(37) C(22) H(39) 110 no . . . H(38) C(22) H(39) 110 no . . . N(1) C(23) H(19) 108 no . . . N(1) C(23) H(20) 108 no . . . C(24) C(23) H(19) 108 no . . . C(24) C(23) H(20) 108 no . . . H(19) C(23) H(20) 107 no . . . C(23) C(24) H(21) 109 no . . . C(23) C(24) H(22) 109 no . . . C(25) C(24) H(21) 109 no . . . C(25) C(24) H(22) 109 no . . . H(21) C(24) H(22) 108 no . . . C(24) C(25) H(23) 110 no . . . C(24) C(25) H(24) 110 no . . . C(26) C(25) H(23) 110 no . . . C(26) C(25) H(24) 110 no . . . H(23) C(25) H(24) 108 no . . . C(25) C(26) H(40) 110 no . . . C(25) C(26) H(41) 110 no . . . C(25) C(26) H(42) 110 no . . . H(40) C(26) H(41) 110 no . . . H(40) C(26) H(42) 110 no . . . H(41) C(26) H(42) 110 no . . . N(1) C(27) H(25) 108 no . . . N(1) C(27) H(26) 108 no . . . C(28) C(27) H(25) 108 no . . . C(28) C(27) H(26) 108 no . . . H(25) C(27) H(26) 107 no . . . C(27) C(28) H(27) 110 no . . . C(27) C(28) H(28) 110 no . . . C(29) C(28) H(27) 110 no . . . C(29) C(28) H(28) 110 no . . . H(27) C(28) H(28) 108 no . . . C(28) C(29) H(29) 109 no . . . C(28) C(29) H(30) 109 no . . . C(30) C(29) H(29) 109 no . . . C(30) C(29) H(30) 109 no . . . H(29) C(29) H(30) 108 no . . . C(29) C(30) H(43) 110 no . . . C(29) C(30) H(44) 110 no . . . C(29) C(30) H(45) 110 no . . . H(43) C(30) H(44) 110 no . . . H(43) C(30) H(45) 110 no . . . H(44) C(30) H(45) 110 no . . . N(1) C(31) H(31) 108 no . . . N(1) C(31) H(32) 108 no . . . C(32) C(31) H(31) 108 no . . . C(32) C(31) H(32) 108 no . . . H(31) C(31) H(32) 107 no . . . C(31) C(32) H(33) 110 no . . . C(31) C(32) H(34) 110 no . . . C(33) C(32) H(33) 110 no . . . C(33) C(32) H(34) 110 no . . . H(33) C(32) H(34) 108 no . . . C(32) C(33) H(35) 108 no . . . C(32) C(33) H(36) 108 no . . . C(34) C(33) H(35) 108 no . . . C(34) C(33) H(36) 108 no . . . H(35) C(33) H(36) 107 no . . . C(33) C(34) H(46) 110 no . . . C(33) C(34) H(47) 110 no . . . C(33) C(34) H(48) 110 no . . . H(46) C(34) H(47) 110 no . . . H(46) C(34) H(48) 110 no . . . H(47) C(34) H(48) 110 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) Mo(1) S(2) C(7) -120.54(10) ? . . . . S(2) Mo(1) S(1) C(1) 166.36(11) ? . . . . S(1) Mo(1) S(3) C(13) 177.03(10) ? . . . . S(3) Mo(1) S(1) C(1) -109.23(11) ? . . . . S(1) Mo(1) O(1) C(6) -6.7(2) ? . . . . O(1) Mo(1) S(1) C(1) 7.20(13) ? . . . . S(1) Mo(1) O(2) C(12) 94.2(2) ? . . . . O(2) Mo(1) S(1) C(1) 87.80(13) ? . . . . S(1) Mo(1) O(3) C(18) -63.9(2) ? . . . . O(3) Mo(1) S(1) C(1) -65.48(19) ? . . . . S(2) Mo(1) S(3) C(13) -91.24(10) ? . . . . S(3) Mo(1) S(2) C(7) 158.40(10) ? . . . . S(2) Mo(1) O(1) C(6) -75.9(3) ? . . . . O(1) Mo(1) S(2) C(7) -53.2(2) ? . . . . S(2) Mo(1) O(2) C(12) 8.3(2) ? . . . . O(2) Mo(1) S(2) C(7) -5.35(12) ? . . . . S(2) Mo(1) O(3) C(18) 61.6(2) ? . . . . O(3) Mo(1) S(2) C(7) 80.83(12) ? . . . . S(3) Mo(1) O(1) C(6) 69.2(2) ? . . . . O(1) Mo(1) S(3) C(13) 101.40(12) ? . . . . S(3) Mo(1) O(2) C(12) -37.6(3) ? . . . . O(2) Mo(1) S(3) C(13) -46.1(2) ? . . . . S(3) Mo(1) O(3) C(18) -19.83(18) ? . . . . O(3) Mo(1) S(3) C(13) 15.36(11) ? . . . . O(1) Mo(1) O(2) C(12) 171.8(2) ? . . . . O(2) Mo(1) O(1) C(6) -122.9(2) ? . . . . O(1) Mo(1) O(3) C(18) -134.3(2) ? . . . . O(3) Mo(1) O(1) C(6) 148.0(2) ? . . . . O(2) Mo(1) O(3) C(18) 140.2(2) ? . . . . O(3) Mo(1) O(2) C(12) -97.4(2) ? . . . . Mo(1) S(1) C(1) C(2) 172.6(2) ? . . . . Mo(1) S(1) C(1) C(6) -8.6(2) ? . . . . Mo(1) S(2) C(7) C(8) -174.4(2) ? . . . . Mo(1) S(2) C(7) C(12) 3.7(2) ? . . . . Mo(1) S(3) C(13) C(14) 166.2(2) ? . . . . Mo(1) S(3) C(13) C(18) -13.5(2) ? . . . . Mo(1) O(1) C(6) C(1) 2.8(3) ? . . . . Mo(1) O(1) C(6) C(5) -176.2(2) ? . . . . Mo(1) O(2) C(12) C(7) -8.3(3) ? . . . . Mo(1) O(2) C(12) C(11) 172.3(2) ? . . . . Mo(1) O(3) C(18) C(13) 16.7(3) ? . . . . Mo(1) O(3) C(18) C(17) -162.8(2) ? . . . . C(19) N(1) C(23) C(24) 54.2(3) ? . . . . C(23) N(1) C(19) C(20) 60.2(3) ? . . . . C(19) N(1) C(27) C(28) -172.3(2) ? . . . . C(27) N(1) C(19) C(20) -60.0(3) ? . . . . C(19) N(1) C(31) C(32) 67.3(3) ? . . . . C(31) N(1) C(19) C(20) 179.8(3) ? . . . . C(23) N(1) C(27) C(28) 66.6(3) ? . . . . C(27) N(1) C(23) C(24) 172.7(2) ? . . . . C(23) N(1) C(31) C(32) -171.6(3) ? . . . . C(31) N(1) C(23) C(24) -65.0(3) ? . . . . C(27) N(1) C(31) C(32) -50.1(3) ? . . . . C(31) N(1) C(27) C(28) -54.3(3) ? . . . . S(1) C(1) C(2) C(3) 177.6(2) ? . . . . S(1) C(1) C(6) O(1) 5.2(3) ? . . . . S(1) C(1) C(6) C(5) -175.7(2) ? . . . . C(2) C(1) C(6) O(1) -175.9(3) ? . . . . C(2) C(1) C(6) C(5) 3.2(4) ? . . . . C(6) C(1) C(2) C(3) -1.2(5) ? . . . . C(1) C(2) C(3) C(4) -0.7(5) ? . . . . C(2) C(3) C(4) C(5) 0.4(6) ? . . . . C(3) C(4) C(5) C(6) 1.6(5) ? . . . . C(4) C(5) C(6) O(1) 175.7(3) ? . . . . C(4) C(5) C(6) C(1) -3.4(5) ? . . . . S(2) C(7) C(8) C(9) 177.1(2) ? . . . . S(2) C(7) C(12) O(2) 1.6(3) ? . . . . S(2) C(7) C(12) C(11) -179.0(2) ? . . . . C(8) C(7) C(12) O(2) 179.8(2) ? . . . . C(8) C(7) C(12) C(11) -0.8(4) ? . . . . C(12) C(7) C(8) C(9) -0.9(4) ? . . . . C(7) C(8) C(9) C(10) 2.0(5) ? . . . . C(8) C(9) C(10) C(11) -1.3(5) ? . . . . C(9) C(10) C(11) C(12) -0.4(5) ? . . . . C(10) C(11) C(12) O(2) -179.2(3) ? . . . . C(10) C(11) C(12) C(7) 1.5(4) ? . . . . S(3) C(13) C(14) C(15) -179.3(2) ? . . . . S(3) C(13) C(18) O(3) 1.4(3) ? . . . . S(3) C(13) C(18) C(17) -179.1(2) ? . . . . C(14) C(13) C(18) O(3) -178.2(2) ? . . . . C(14) C(13) C(18) C(17) 1.2(4) ? . . . . C(18) C(13) C(14) C(15) 0.3(4) ? . . . . C(13) C(14) C(15) C(16) -1.0(5) ? . . . . C(14) C(15) C(16) C(17) 0.2(4) ? . . . . C(15) C(16) C(17) C(18) 1.3(4) ? . . . . C(16) C(17) C(18) O(3) 177.4(2) ? . . . . C(16) C(17) C(18) C(13) -2.1(4) ? . . . . N(1) C(19) C(20) C(21) -166.6(3) ? . . . . C(19) C(20) C(21) C(22) 76.4(4) ? . . . . N(1) C(23) C(24) C(25) 170.4(3) ? . . . . C(23) C(24) C(25) C(26) -175.9(3) ? . . . . N(1) C(27) C(28) C(29) 176.5(2) ? . . . . C(27) C(28) C(29) C(30) -179.1(3) ? . . . . N(1) C(31) C(32) C(33) 169.9(3) ? . . . . C(31) C(32) C(33) C(34) -177.8(3) ? . . . . 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(21) 3.587(5) ? . 2_745 O(1) C(31) 3.533(4) ? . . O(2) C(20) 3.502(4) ? . 2_745 O(2) C(21) 3.555(5) ? . 2_745 O(2) C(33) 3.583(5) ? . . O(3) C(31) 3.444(4) ? . . C(2) C(2) 3.595(5) ? . 3_756 C(8) C(16) 3.560(4) ? . 2_645 C(16) C(8) 3.560(4) ? . 2_655 C(17) C(19) 3.503(4) ? . . C(17) C(29) 3.436(4) ? . 1_455 C(19) C(17) 3.503(4) ? . . C(20) O(2) 3.502(4) ? . 2_755 C(21) O(1) 3.587(5) ? . 2_755 C(21) O(2) 3.555(5) ? . 2_755 C(29) C(17) 3.436(4) ? . 1_655 C(31) O(1) 3.533(4) ? . . C(31) O(3) 3.444(4) ? . . C(33) O(2) 3.583(5) ? . . Mo(1) H(15) 3.520 ? . 2_745 S(1) H(15) 3.271 ? . 2_745 S(1) H(25) 2.964 ? . 2_745 S(1) H(26) 3.411 ? . 2_745 S(1) H(30) 3.426 ? . 2_745 S(2) H(3) 3.5559 ? . 1_455 S(2) H(4) 2.9852 ? . 1_455 S(2) H(11) 3.2672 ? . 2_645 S(2) H(20) 2.905 ? . 1_455 S(2) H(23) 3.299 ? . 1_455 S(2) H(28) 3.212 ? . 1_455 S(3) H(23) 3.535 ? . 1_455 S(3) H(44) 3.481 ? . 4_455 S(3) H(46) 3.500 ? . 4_555 S(3) H(48) 3.366 ? . 4_555 O(1) H(15) 3.159 ? . 2_745 O(1) H(17) 3.234 ? . 2_745 O(1) H(18) 3.244 ? . 2_745 O(1) H(21) 2.784 ? . . O(1) H(31) 2.744 ? . . O(1) H(32) 3.441 ? . . O(1) H(36) 3.246 ? . . O(1) H(42) 3.491 ? . . O(2) H(15) 2.820 ? . 2_745 O(2) H(17) 2.822 ? . 2_745 O(2) H(36) 2.616 ? . . O(3) H(14) 3.172 ? . . O(3) H(21) 3.438 ? . . O(3) H(28) 3.321 ? . 1_455 O(3) H(31) 2.572 ? . . O(3) H(34) 3.265 ? . . O(3) H(36) 3.107 ? . . O(3) H(43) 3.137 ? . 1_455 C(1) H(13) 3.181 ? . 2_745 C(1) H(15) 3.284 ? . 2_745 C(1) H(25) 3.052 ? . 2_745 C(1) H(42) 3.347 ? . . C(2) H(1) 3.261 ? . 3_756 C(2) H(13) 3.249 ? . 2_745 C(2) H(25) 3.119 ? . 2_745 C(2) H(33) 3.327 ? . 2_745 C(2) H(34) 3.347 ? . 2_745 C(2) H(41) 3.551 ? . 3_756 C(3) H(12) 3.537 ? . 2_745 C(3) H(13) 3.418 ? . 2_745 C(3) H(34) 3.203 ? . 2_745 C(3) H(41) 3.498 ? . . C(4) H(11) 3.465 ? . 2_745 C(4) H(12) 3.134 ? . 2_745 C(4) H(13) 3.514 ? . 2_745 C(4) H(23) 3.365 ? . . C(4) H(29) 3.447 ? . 2_845 C(4) H(41) 3.354 ? . . C(5) H(11) 3.437 ? . 2_745 C(5) H(13) 3.456 ? . 2_745 C(5) H(18) 2.974 ? . 2_745 C(5) H(21) 3.239 ? . . C(5) H(23) 3.095 ? . . C(5) H(41) 3.562 ? . . C(5) H(42) 3.316 ? . . C(6) H(13) 3.324 ? . 2_745 C(6) H(15) 3.201 ? . 2_745 C(6) H(18) 3.101 ? . 2_745 C(6) H(21) 3.130 ? . . C(6) H(42) 3.102 ? . . C(7) H(10) 3.260 ? . 2_645 C(7) H(11) 2.964 ? . 2_645 C(7) H(27) 3.332 ? . 1_455 C(7) H(28) 3.290 ? . 1_455 C(7) H(45) 3.398 ? . 1_455 C(8) H(4) 3.459 ? . 1_455 C(8) H(10) 3.092 ? . 2_645 C(8) H(11) 2.938 ? . 2_645 C(8) H(27) 3.114 ? . 1_455 C(8) H(32) 3.130 ? . 1_455 C(8) H(35) 3.130 ? . 1_455 C(8) H(45) 3.583 ? . 1_455 C(9) H(10) 2.995 ? . 2_645 C(9) H(27) 3.584 ? . 1_455 C(9) H(35) 3.286 ? . 1_455 C(9) H(38) 3.393 ? . 2_645 C(9) H(39) 3.466 ? . 4_454 C(9) H(45) 3.485 ? . 1_455 C(10) H(7) 3.195 ? . 3_655 C(10) H(9) 3.134 ? . 4_554 C(10) H(10) 3.029 ? . 2_645 C(10) H(10) 3.433 ? . 4_554 C(10) H(45) 3.217 ? . 1_455 C(11) H(7) 3.318 ? . 3_655 C(11) H(9) 3.289 ? . 4_554 C(11) H(10) 3.193 ? . 2_645 C(11) H(17) 3.593 ? . 2_745 C(11) H(36) 3.541 ? . . C(11) H(45) 3.027 ? . 1_455 C(11) H(46) 3.307 ? . . C(12) H(10) 3.316 ? . 2_645 C(12) H(15) 3.447 ? . 2_745 C(12) H(17) 3.554 ? . 2_745 C(12) H(36) 3.386 ? . . C(12) H(45) 3.106 ? . 1_455 C(13) H(19) 3.358 ? . 1_455 C(13) H(20) 3.488 ? . 1_455 C(13) H(28) 3.481 ? . 1_455 C(13) H(37) 3.391 ? . . C(14) H(7) 3.249 ? . 4_555 C(14) H(8) 3.595 ? . 4_555 C(14) H(19) 2.884 ? . 1_455 C(14) H(24) 3.437 ? . 1_455 C(14) H(37) 3.166 ? . . C(14) H(46) 3.269 ? . 4_555 C(14) H(47) 3.327 ? . 4_555 C(15) H(7) 3.221 ? . 4_555 C(15) H(19) 3.117 ? . 1_455 C(15) H(26) 3.406 ? . 1_455 C(15) H(37) 2.889 ? . . C(16) H(5) 3.572 ? . 2_655 C(16) H(18) 3.148 ? . . C(16) H(26) 3.226 ? . 1_455 C(16) H(29) 3.058 ? . 1_455 C(16) H(37) 2.843 ? . . C(17) H(13) 3.206 ? . . C(17) H(14) 2.872 ? . . C(17) H(18) 3.347 ? . . C(17) H(28) 3.125 ? . 1_455 C(17) H(29) 2.749 ? . 1_455 C(17) H(34) 3.531 ? . . C(17) H(37) 3.084 ? . . C(17) H(43) 3.106 ? . 1_455 C(18) H(14) 3.005 ? . . C(18) H(28) 3.014 ? . 1_455 C(18) H(31) 3.411 ? . . C(18) H(37) 3.367 ? . . C(18) H(43) 3.438 ? . 1_455 C(19) H(12) 3.197 ? . . C(21) H(5) 3.522 ? . 2_655 C(22) H(6) 3.374 ? . 4_655 C(22) H(38) 3.410 ? . 3_766 C(22) H(47) 3.079 ? . 4_555 C(25) H(4) 3.570 ? . . C(25) H(44) 3.539 ? . 4_555 C(26) H(1) 2.987 ? . 3_756 C(26) H(30) 2.976 ? . 4_555 C(26) H(33) 3.276 ? . 4_555 C(26) H(48) 3.210 ? . 4_555 C(28) H(40) 3.547 ? . 4_554 C(29) H(3) 3.464 ? . 2_855 C(29) H(12) 3.184 ? . 1_655 C(29) H(40) 3.396 ? . 4_554 C(29) H(41) 3.346 ? . 4_554 C(30) H(2) 3.496 ? . 2_855 C(30) H(12) 3.249 ? . 1_655 C(30) H(24) 3.349 ? . 4_554 C(30) H(46) 2.938 ? . 1_655 C(31) H(5) 3.471 ? . 1_655 C(32) H(40) 3.339 ? . 4_554 C(32) H(43) 3.569 ? . 1_455 C(33) H(5) 3.455 ? . 1_655 C(33) H(17) 3.406 ? . 2_745 C(33) H(43) 3.498 ? . 1_455 C(34) H(8) 3.250 ? . . C(34) H(9) 3.350 ? . 4_554 C(34) H(40) 3.427 ? . 4_554 C(34) H(43) 3.353 ? . 1_455 H(1) C(2) 3.261 ? . 3_756 H(1) C(26) 2.987 ? . 3_756 H(1) H(1) 3.181 ? . 3_756 H(1) H(25) 2.994 ? . 2_745 H(1) H(33) 2.964 ? . 2_745 H(1) H(34) 3.373 ? . 2_745 H(1) H(40) 3.044 ? . 3_756 H(1) H(41) 2.641 ? . 3_756 H(1) H(42) 2.781 ? . 3_756 H(2) C(30) 3.496 ? . 2_845 H(2) H(34) 3.135 ? . 2_745 H(2) H(43) 3.240 ? . 2_845 H(2) H(44) 2.959 ? . 2_845 H(2) H(48) 3.499 ? . 2_745 H(3) S(2) 3.5559 ? . 1_655 H(3) C(29) 3.464 ? . 2_845 H(3) H(11) 3.106 ? . 2_745 H(3) H(12) 3.005 ? . 2_745 H(3) H(23) 3.362 ? . . H(3) H(29) 2.705 ? . 2_845 H(3) H(30) 3.568 ? . 2_845 H(4) S(2) 2.9852 ? . 1_655 H(4) C(8) 3.459 ? . 1_655 H(4) C(25) 3.570 ? . . H(4) H(5) 2.756 ? . 1_655 H(4) H(11) 3.038 ? . 2_745 H(4) H(18) 2.860 ? . 2_745 H(4) H(20) 3.382 ? . . H(4) H(21) 3.062 ? . . H(4) H(23) 2.917 ? . . H(4) H(31) 3.569 ? . . H(4) H(32) 3.143 ? . . H(5) C(16) 3.572 ? . 2_645 H(5) C(21) 3.522 ? . 2_645 H(5) C(31) 3.471 ? . 1_455 H(5) C(33) 3.455 ? . 1_455 H(5) H(4) 2.756 ? . 1_455 H(5) H(10) 3.568 ? . 2_645 H(5) H(11) 2.896 ? . 2_645 H(5) H(17) 3.387 ? . 2_645 H(5) H(18) 2.953 ? . 2_645 H(5) H(27) 3.176 ? . 1_455 H(5) H(32) 2.534 ? . 1_455 H(5) H(35) 2.559 ? . 1_455 H(5) H(38) 3.402 ? . 2_645 H(6) C(22) 3.374 ? . 4_454 H(6) H(10) 3.450 ? . 2_645 H(6) H(35) 2.859 ? . 1_455 H(6) H(38) 2.793 ? . 2_645 H(6) H(38) 3.329 ? . 4_454 H(6) H(39) 2.589 ? . 4_454 H(6) H(47) 3.586 ? . 1_455 H(7) C(10) 3.195 ? . 3_655 H(7) C(11) 3.318 ? . 3_655 H(7) C(14) 3.249 ? . 4_554 H(7) C(15) 3.221 ? . 4_554 H(7) H(7) 2.999 ? . 3_655 H(7) H(8) 3.217 ? . 3_655 H(7) H(9) 2.661 ? . 4_554 H(7) H(10) 3.484 ? . 2_645 H(7) H(10) 2.593 ? . 4_554 H(7) H(16) 3.350 ? . 4_454 H(8) C(14) 3.595 ? . 4_554 H(8) C(34) 3.250 ? . . H(8) H(7) 3.217 ? . 3_655 H(8) H(9) 2.971 ? . 4_554 H(8) H(10) 3.429 ? . 4_554 H(8) H(17) 3.049 ? . 2_745 H(8) H(36) 3.096 ? . . H(8) H(45) 3.392 ? . 1_455 H(8) H(46) 2.811 ? . . H(8) H(47) 2.995 ? . . H(9) C(10) 3.134 ? . 4_555 H(9) C(11) 3.289 ? . 4_555 H(9) C(34) 3.350 ? . 4_555 H(9) H(7) 2.661 ? . 4_555 H(9) H(8) 2.971 ? . 4_555 H(9) H(19) 2.981 ? . 1_455 H(9) H(24) 2.878 ? . 1_455 H(9) H(44) 3.425 ? . 4_455 H(9) H(45) 3.355 ? . 4_455 H(9) H(46) 2.742 ? . 4_555 H(9) H(47) 3.168 ? . 4_555 H(10) C(7) 3.260 ? . 2_655 H(10) C(8) 3.092 ? . 2_655 H(10) C(9) 2.995 ? . 2_655 H(10) C(10) 3.029 ? . 2_655 H(10) C(10) 3.433 ? . 4_555 H(10) C(11) 3.193 ? . 2_655 H(10) C(12) 3.316 ? . 2_655 H(10) H(5) 3.568 ? . 2_655 H(10) H(6) 3.450 ? . 2_655 H(10) H(7) 3.484 ? . 2_655 H(10) H(7) 2.593 ? . 4_555 H(10) H(8) 3.429 ? . 4_555 H(10) H(16) 3.404 ? . 1_455 H(10) H(19) 3.336 ? . 1_455 H(10) H(37) 3.300 ? . . H(11) S(2) 3.2672 ? . 2_655 H(11) C(4) 3.465 ? . 2_755 H(11) C(5) 3.437 ? . 2_755 H(11) C(7) 2.964 ? . 2_655 H(11) C(8) 2.938 ? . 2_655 H(11) H(3) 3.106 ? . 2_755 H(11) H(4) 3.038 ? . 2_755 H(11) H(5) 2.896 ? . 2_655 H(11) H(18) 2.956 ? . . H(11) H(26) 3.342 ? . 1_455 H(11) H(29) 3.011 ? . 1_455 H(11) H(37) 3.230 ? . . H(12) C(3) 3.537 ? . 2_755 H(12) C(4) 3.134 ? . 2_755 H(12) C(19) 3.197 ? . . H(12) C(29) 3.184 ? . 1_455 H(12) C(30) 3.249 ? . 1_455 H(12) H(3) 3.005 ? . 2_755 H(12) H(13) 2.675 ? . . H(12) H(14) 2.794 ? . . H(12) H(18) 3.291 ? . . H(12) H(28) 3.377 ? . 1_455 H(12) H(29) 2.485 ? . 1_455 H(12) H(31) 3.582 ? . . H(12) H(34) 2.775 ? . . H(12) H(37) 3.568 ? . . H(12) H(43) 2.535 ? . 1_455 H(13) C(1) 3.181 ? . 2_755 H(13) C(2) 3.249 ? . 2_755 H(13) C(3) 3.418 ? . 2_755 H(13) C(4) 3.514 ? . 2_755 H(13) C(5) 3.456 ? . 2_755 H(13) C(6) 3.324 ? . 2_755 H(13) C(17) 3.206 ? . . H(13) H(12) 2.675 ? . . H(14) O(3) 3.172 ? . . H(14) C(17) 2.872 ? . . H(14) C(18) 3.005 ? . . H(14) H(12) 2.794 ? . . H(15) Mo(1) 3.520 ? . 2_755 H(15) S(1) 3.271 ? . 2_755 H(15) O(1) 3.159 ? . 2_755 H(15) O(2) 2.820 ? . 2_755 H(15) C(1) 3.284 ? . 2_755 H(15) C(6) 3.201 ? . 2_755 H(15) C(12) 3.447 ? . 2_755 H(16) H(7) 3.350 ? . 4_655 H(16) H(10) 3.404 ? . 1_655 H(17) O(1) 3.234 ? . 2_755 H(17) O(2) 2.822 ? . 2_755 H(17) C(11) 3.593 ? . 2_755 H(17) C(12) 3.554 ? . 2_755 H(17) C(33) 3.406 ? . 2_755 H(17) H(5) 3.387 ? . 2_655 H(17) H(8) 3.049 ? . 2_755 H(17) H(35) 3.034 ? . 2_755 H(17) H(36) 2.902 ? . 2_755 H(18) O(1) 3.244 ? . 2_755 H(18) C(5) 2.974 ? . 2_755 H(18) C(6) 3.101 ? . 2_755 H(18) C(16) 3.148 ? . . H(18) C(17) 3.347 ? . . H(18) H(4) 2.860 ? . 2_755 H(18) H(5) 2.953 ? . 2_655 H(18) H(11) 2.956 ? . . H(18) H(12) 3.291 ? . . H(19) C(13) 3.358 ? . 1_655 H(19) C(14) 2.884 ? . 1_655 H(19) C(15) 3.117 ? . 1_655 H(19) H(9) 2.981 ? . 1_655 H(19) H(10) 3.336 ? . 1_655 H(20) S(2) 2.905 ? . 1_655 H(20) C(13) 3.488 ? . 1_655 H(20) H(4) 3.382 ? . . H(21) O(1) 2.784 ? . . H(21) O(3) 3.438 ? . . H(21) C(5) 3.239 ? . . H(21) C(6) 3.130 ? . . H(21) H(4) 3.062 ? . . H(22) H(48) 3.498 ? . 4_555 H(23) S(2) 3.299 ? . 1_655 H(23) S(3) 3.535 ? . 1_655 H(23) C(4) 3.365 ? . . H(23) C(5) 3.095 ? . . H(23) H(3) 3.362 ? . . H(23) H(4) 2.917 ? . . H(23) H(44) 3.546 ? . 4_555 H(24) C(14) 3.437 ? . 1_655 H(24) C(30) 3.349 ? . 4_555 H(24) H(9) 2.878 ? . 1_655 H(24) H(30) 3.441 ? . 4_555 H(24) H(44) 2.903 ? . 4_555 H(24) H(45) 3.030 ? . 4_555 H(25) S(1) 2.964 ? . 2_755 H(25) C(1) 3.052 ? . 2_755 H(25) C(2) 3.119 ? . 2_755 H(25) H(1) 2.994 ? . 2_755 H(25) H(40) 3.466 ? . 4_554 H(26) S(1) 3.411 ? . 2_755 H(26) C(15) 3.406 ? . 1_655 H(26) C(16) 3.226 ? . 1_655 H(26) H(11) 3.342 ? . 1_655 H(27) C(7) 3.332 ? . 1_655 H(27) C(8) 3.114 ? . 1_655 H(27) C(9) 3.584 ? . 1_655 H(27) H(5) 3.176 ? . 1_655 H(27) H(40) 2.980 ? . 4_554 H(28) S(2) 3.212 ? . 1_655 H(28) O(3) 3.321 ? . 1_655 H(28) C(7) 3.290 ? . 1_655 H(28) C(13) 3.481 ? . 1_655 H(28) C(17) 3.125 ? . 1_655 H(28) C(18) 3.014 ? . 1_655 H(28) H(12) 3.377 ? . 1_655 H(29) C(4) 3.447 ? . 2_855 H(29) C(16) 3.058 ? . 1_655 H(29) C(17) 2.749 ? . 1_655 H(29) H(3) 2.705 ? . 2_855 H(29) H(11) 3.011 ? . 1_655 H(29) H(12) 2.485 ? . 1_655 H(30) S(1) 3.426 ? . 2_755 H(30) C(26) 2.976 ? . 4_554 H(30) H(3) 3.568 ? . 2_855 H(30) H(24) 3.441 ? . 4_554 H(30) H(40) 2.739 ? . 4_554 H(30) H(41) 2.429 ? . 4_554 H(31) O(1) 2.744 ? . . H(31) O(3) 2.572 ? . . H(31) C(18) 3.411 ? . . H(31) H(4) 3.569 ? . . H(31) H(12) 3.582 ? . . H(32) O(1) 3.441 ? . . H(32) C(8) 3.130 ? . 1_655 H(32) H(4) 3.143 ? . . H(32) H(5) 2.534 ? . 1_655 H(33) C(2) 3.327 ? . 2_755 H(33) C(26) 3.276 ? . 4_554 H(33) H(1) 2.964 ? . 2_755 H(33) H(40) 2.460 ? . 4_554 H(33) H(41) 3.478 ? . 4_554 H(33) H(42) 3.492 ? . 4_554 H(34) O(3) 3.265 ? . . H(34) C(2) 3.347 ? . 2_755 H(34) C(3) 3.203 ? . 2_755 H(34) C(17) 3.531 ? . . H(34) H(1) 3.373 ? . 2_755 H(34) H(2) 3.135 ? . 2_755 H(34) H(12) 2.775 ? . . H(34) H(43) 2.819 ? . 1_455 H(35) C(8) 3.130 ? . 1_655 H(35) C(9) 3.286 ? . 1_655 H(35) H(5) 2.559 ? . 1_655 H(35) H(6) 2.859 ? . 1_655 H(35) H(17) 3.034 ? . 2_745 H(35) H(40) 3.531 ? . 4_554 H(36) O(1) 3.246 ? . . H(36) O(2) 2.616 ? . . H(36) O(3) 3.107 ? . . H(36) C(11) 3.541 ? . . H(36) C(12) 3.386 ? . . H(36) H(8) 3.096 ? . . H(36) H(17) 2.902 ? . 2_745 H(36) H(43) 3.179 ? . 1_455 H(37) C(13) 3.391 ? . . H(37) C(14) 3.166 ? . . H(37) C(15) 2.889 ? . . H(37) C(16) 2.843 ? . . H(37) C(17) 3.084 ? . . H(37) C(18) 3.367 ? . . H(37) H(10) 3.300 ? . . H(37) H(11) 3.230 ? . . H(37) H(12) 3.568 ? . . H(37) H(47) 2.753 ? . 4_555 H(38) C(9) 3.393 ? . 2_655 H(38) C(22) 3.410 ? . 3_766 H(38) H(5) 3.402 ? . 2_655 H(38) H(6) 2.793 ? . 2_655 H(38) H(6) 3.329 ? . 4_655 H(38) H(38) 2.623 ? . 3_766 H(38) H(39) 3.360 ? . 3_766 H(38) H(47) 3.152 ? . 4_555 H(39) C(9) 3.466 ? . 4_655 H(39) H(6) 2.589 ? . 4_655 H(39) H(38) 3.360 ? . 3_766 H(39) H(47) 2.826 ? . 4_555 H(40) C(28) 3.547 ? . 4_555 H(40) C(29) 3.396 ? . 4_555 H(40) C(32) 3.339 ? . 4_555 H(40) C(34) 3.427 ? . 4_555 H(40) H(1) 3.044 ? . 3_756 H(40) H(25) 3.466 ? . 4_555 H(40) H(27) 2.980 ? . 4_555 H(40) H(30) 2.739 ? . 4_555 H(40) H(33) 2.460 ? . 4_555 H(40) H(35) 3.531 ? . 4_555 H(40) H(45) 3.501 ? . 4_555 H(40) H(48) 2.664 ? . 4_555 H(41) C(2) 3.551 ? . 3_756 H(41) C(3) 3.498 ? . . H(41) C(4) 3.354 ? . . H(41) C(5) 3.562 ? . . H(41) C(29) 3.346 ? . 4_555 H(41) H(1) 2.641 ? . 3_756 H(41) H(30) 2.429 ? . 4_555 H(41) H(33) 3.478 ? . 4_555 H(41) H(44) 3.456 ? . 4_555 H(42) O(1) 3.491 ? . . H(42) C(1) 3.347 ? . . H(42) C(5) 3.316 ? . . H(42) C(6) 3.102 ? . . H(42) H(1) 2.781 ? . 3_756 H(42) H(33) 3.492 ? . 4_555 H(42) H(48) 2.876 ? . 4_555 H(43) O(3) 3.137 ? . 1_655 H(43) C(17) 3.106 ? . 1_655 H(43) C(18) 3.438 ? . 1_655 H(43) C(32) 3.569 ? . 1_655 H(43) C(33) 3.498 ? . 1_655 H(43) C(34) 3.353 ? . 1_655 H(43) H(2) 3.240 ? . 2_855 H(43) H(12) 2.535 ? . 1_655 H(43) H(34) 2.819 ? . 1_655 H(43) H(36) 3.179 ? . 1_655 H(43) H(46) 2.595 ? . 1_655 H(44) S(3) 3.481 ? . 4_654 H(44) C(25) 3.539 ? . 4_554 H(44) H(2) 2.959 ? . 2_855 H(44) H(9) 3.425 ? . 4_654 H(44) H(23) 3.546 ? . 4_554 H(44) H(24) 2.903 ? . 4_554 H(44) H(41) 3.456 ? . 4_554 H(44) H(46) 2.810 ? . 1_655 H(45) C(7) 3.398 ? . 1_655 H(45) C(8) 3.583 ? . 1_655 H(45) C(9) 3.485 ? . 1_655 H(45) C(10) 3.217 ? . 1_655 H(45) C(11) 3.027 ? . 1_655 H(45) C(12) 3.106 ? . 1_655 H(45) H(8) 3.392 ? . 1_655 H(45) H(9) 3.355 ? . 4_654 H(45) H(24) 3.030 ? . 4_554 H(45) H(40) 3.501 ? . 4_554 H(45) H(46) 2.915 ? . 1_655 H(46) S(3) 3.500 ? . 4_554 H(46) C(11) 3.307 ? . . H(46) C(14) 3.269 ? . 4_554 H(46) C(30) 2.938 ? . 1_455 H(46) H(8) 2.811 ? . . H(46) H(9) 2.742 ? . 4_554 H(46) H(43) 2.595 ? . 1_455 H(46) H(44) 2.810 ? . 1_455 H(46) H(45) 2.915 ? . 1_455 H(47) C(14) 3.327 ? . 4_554 H(47) C(22) 3.079 ? . 4_554 H(47) H(6) 3.586 ? . 1_655 H(47) H(8) 2.995 ? . . H(47) H(9) 3.168 ? . 4_554 H(47) H(37) 2.753 ? . 4_554 H(47) H(38) 3.152 ? . 4_554 H(47) H(39) 2.826 ? . 4_554 H(48) S(3) 3.366 ? . 4_554 H(48) C(26) 3.210 ? . 4_554 H(48) H(2) 3.499 ? . 2_755 H(48) H(22) 3.498 ? . 4_554 H(48) H(40) 2.664 ? . 4_554 H(48) H(42) 2.876 ? . 4_554 #============================================================================== data_________101021Momp_MnCl2_CH _database_code_depnum_ccdc_archive 'CCDC 823175' #TrackingRef '- Revised_CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C38.50 H33 Cl3 Mn Mo2 O8 S6 ' _chemical_formula_moiety 'C38.50 H33 Cl3 Mn Mo2 O8 S6 ' _chemical_formula_weight 1169.22 _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 11.298(3) _cell_length_b 13.113(4) _cell_length_c 15.057(4) _cell_angle_alpha 96.392(3) _cell_angle_beta 105.830(4) _cell_angle_gamma 96.331(3) _cell_volume 2109.6(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6376 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 163.1 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.841 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1168.00 _exptl_absorpt_coefficient_mu 1.418 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.720 _exptl_absorpt_correction_T_max 0.932 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 17023 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.977 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_ambient_temperature 163 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 9469 _reflns_number_gt 7526 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1696 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 9469 _refine_ls_number_parameters 533 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0850P)^2^+9.6991P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0320 _refine_diff_density_max 2.06 _refine_diff_density_min -2.02 _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) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mn Mn 0.337 0.728 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mo Mo -1.683 0.686 ; 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 Mo(1) Mo 0.32872(4) 0.10437(3) 0.68467(3) 0.01780(12) Uani 1.00 1 d . . . Mo(2) Mo 0.16831(4) 0.53206(3) 0.78127(3) 0.01531(12) Uani 1.00 1 d . . . Mn(1) Mn 0.32954(7) 0.33053(6) 0.81860(5) 0.01617(17) Uani 1.00 1 d . . . Cl(1) Cl 0.6825(2) 0.37719(19) 0.66592(13) 0.0568(5) Uani 1.00 1 d . . . Cl(2) Cl 0.55547(18) 0.28268(15) 0.47432(13) 0.0446(4) Uani 1.00 1 d . . . Cl(3) Cl 0.4983(4) 0.0460(7) 1.0864(3) 0.215(3) Uani 1.00 1 d . . . S(1) S 0.21695(17) -0.04726(11) 0.70418(10) 0.0291(3) Uani 1.00 1 d . . . S(2) S 0.17979(14) 0.10460(11) 0.54379(9) 0.0226(2) Uani 1.00 1 d . . . S(3) S 0.42484(13) 0.00278(11) 0.59441(9) 0.0223(2) Uani 1.00 1 d . . . S(4) S 0.26401(14) 0.68883(11) 0.75673(11) 0.0261(3) Uani 1.00 1 d . . . S(5) S 0.05685(13) 0.49835(11) 0.62534(9) 0.0204(2) Uani 1.00 1 d . . . S(6) S 0.00449(12) 0.62027(11) 0.80012(9) 0.0194(2) Uani 1.00 1 d . . . O(1) O 0.2892(3) 0.1578(2) 0.8065(2) 0.0188(7) Uani 1.00 1 d . . . O(2) O 0.3425(3) 0.2615(2) 0.6828(2) 0.0188(7) Uani 1.00 1 d . . . O(3) O 0.5083(3) 0.1365(3) 0.7644(2) 0.0230(8) Uani 1.00 1 d . . . O(4) O 0.3489(3) 0.5003(2) 0.8087(2) 0.0179(7) Uani 1.00 1 d . . . O(5) O 0.1423(3) 0.3725(2) 0.7646(2) 0.0172(7) Uani 1.00 1 d . . . O(6) O 0.1875(3) 0.5301(3) 0.9186(2) 0.0203(7) Uani 1.00 1 d . . . O(7) O 0.3176(4) 0.3787(3) 0.9585(2) 0.0256(8) Uani 1.00 1 d . . . O(8) O 0.5220(3) 0.3104(3) 0.8761(2) 0.0246(8) Uani 1.00 1 d . . . C(1) C 0.1877(5) -0.0088(4) 0.8102(3) 0.0210(10) Uani 1.00 1 d . . . C(2) C 0.1288(5) -0.0775(4) 0.8548(4) 0.0259(11) Uani 1.00 1 d . . . C(3) C 0.1189(6) -0.0452(5) 0.9422(4) 0.0302(13) Uani 1.00 1 d . . . C(4) C 0.1657(5) 0.0561(4) 0.9852(3) 0.0259(12) Uani 1.00 1 d . . . C(5) C 0.2229(5) 0.1259(4) 0.9412(3) 0.0209(10) Uani 1.00 1 d . . . C(6) C 0.2331(5) 0.0932(4) 0.8532(3) 0.0191(10) Uani 1.00 1 d . . . C(7) C 0.2194(5) 0.2313(4) 0.5242(3) 0.0198(10) Uani 1.00 1 d . . . C(8) C 0.1742(5) 0.2668(5) 0.4388(3) 0.0270(12) Uani 1.00 1 d . . . C(9) C 0.2129(6) 0.3675(5) 0.4308(3) 0.0306(13) Uani 1.00 1 d . . . C(10) C 0.2949(6) 0.4340(4) 0.5056(4) 0.0283(12) Uani 1.00 1 d . . . C(11) C 0.3395(5) 0.4007(4) 0.5904(3) 0.0235(11) Uani 1.00 1 d . . . C(12) C 0.3005(5) 0.2988(4) 0.5999(3) 0.0197(10) Uani 1.00 1 d . . . C(13) C 0.5741(5) 0.0111(4) 0.6712(3) 0.0200(10) Uani 1.00 1 d . . . C(14) C 0.6654(5) -0.0455(4) 0.6552(4) 0.0263(12) Uani 1.00 1 d . . . C(15) C 0.7826(5) -0.0276(5) 0.7193(4) 0.0280(12) Uani 1.00 1 d . . . C(16) C 0.8102(5) 0.0470(5) 0.7980(4) 0.0275(12) Uani 1.00 1 d . . . C(17) C 0.7198(5) 0.1048(4) 0.8146(3) 0.0256(11) Uani 1.00 1 d . . . C(18) C 0.6007(5) 0.0852(4) 0.7516(3) 0.0199(10) Uani 1.00 1 d . . . C(19) C 0.4175(5) 0.6643(4) 0.7729(4) 0.0259(11) Uani 1.00 1 d . . . C(20) C 0.5115(6) 0.7359(5) 0.7613(4) 0.0341(14) Uani 1.00 1 d . . . C(21) C 0.6300(6) 0.7104(5) 0.7760(5) 0.0366(15) Uani 1.00 1 d . . . C(22) C 0.6558(5) 0.6149(5) 0.8014(4) 0.0305(13) Uani 1.00 1 d . . . C(23) C 0.5641(5) 0.5438(4) 0.8146(3) 0.0213(10) Uani 1.00 1 d . . . C(24) C 0.4443(4) 0.5681(4) 0.8002(3) 0.0181(10) Uani 1.00 1 d . . . C(25) C 0.0002(5) 0.3674(4) 0.6154(3) 0.0189(10) Uani 1.00 1 d . . . C(26) C -0.0912(5) 0.3124(5) 0.5363(3) 0.0253(12) Uani 1.00 1 d . . . C(27) C -0.1297(5) 0.2092(5) 0.5334(3) 0.0275(12) Uani 1.00 1 d . . . C(28) C -0.0784(5) 0.1585(4) 0.6083(4) 0.0249(11) Uani 1.00 1 d . . . C(29) C 0.0113(5) 0.2115(4) 0.6871(3) 0.0219(11) Uani 1.00 1 d . . . C(30) C 0.0519(4) 0.3151(4) 0.6900(3) 0.0174(10) Uani 1.00 1 d . . . C(31) C 0.0345(4) 0.6368(4) 0.9209(3) 0.0178(10) Uani 1.00 1 d . . . C(32) C -0.0315(5) 0.6941(4) 0.9703(3) 0.0218(10) Uani 1.00 1 d . . . C(33) C -0.0043(5) 0.6978(4) 1.0659(3) 0.0237(11) Uani 1.00 1 d . . . C(34) C 0.0875(5) 0.6438(4) 1.1129(3) 0.0249(11) Uani 1.00 1 d . . . C(35) C 0.1522(5) 0.5868(4) 1.0649(3) 0.0222(11) Uani 1.00 1 d . . . C(36) C 0.1266(4) 0.5832(4) 0.9689(3) 0.0170(9) Uani 1.00 1 d . . . C(37) C 0.5696(7) 0.2987(7) 0.9763(5) 0.053(2) Uani 1.00 1 d . . . C(38) C 0.6078(7) 0.2621(5) 0.5915(5) 0.0418(17) Uani 1.00 1 d . . . C(39) C 0.4607(16) -0.0406(14) 1.0165(10) 0.048(3) Uani 0.50 1 d P . . H(1) H 0.0969 -0.1469 0.8251 0.032 Uiso 1.00 1 c R . . H(2) H 0.0801 -0.0920 0.9733 0.037 Uiso 1.00 1 c R . . H(3) H 0.1585 0.0782 1.0456 0.031 Uiso 1.00 1 c R . . H(4) H 0.2546 0.1953 0.9709 0.025 Uiso 1.00 1 c R . . H(5) H 0.1176 0.2218 0.3871 0.033 Uiso 1.00 1 c R . . H(6) H 0.1836 0.3921 0.3728 0.037 Uiso 1.00 1 c R . . H(12) H 0.7390 0.1565 0.8678 0.031 Uiso 1.00 1 c R . . H(8) H 0.3957 0.4461 0.6417 0.028 Uiso 1.00 1 c R . . H(9) H 0.6474 -0.0955 0.6008 0.032 Uiso 1.00 1 c R . . H(10) H 0.8447 -0.0667 0.7093 0.034 Uiso 1.00 1 c R . . H(11) H 0.8914 0.0590 0.8409 0.033 Uiso 1.00 1 c R . . H(7) H 0.3207 0.5032 0.4984 0.034 Uiso 1.00 1 c R . . H(13) H 0.4942 0.8008 0.7430 0.041 Uiso 1.00 1 c R . . H(14) H 0.6945 0.7586 0.7685 0.044 Uiso 1.00 1 c R . . H(15) H 0.7371 0.5977 0.8096 0.037 Uiso 1.00 1 c R . . H(16) H 0.5822 0.4793 0.8331 0.025 Uiso 1.00 1 c R . . H(17) H -0.1264 0.3469 0.4849 0.031 Uiso 1.00 1 c R . . H(18) H -0.1920 0.1718 0.4803 0.033 Uiso 1.00 1 c R . . H(19) H -0.1049 0.0865 0.6050 0.030 Uiso 1.00 1 c R . . H(20) H 0.0444 0.1768 0.7385 0.026 Uiso 1.00 1 c R . . H(21) H -0.0942 0.7308 0.9382 0.026 Uiso 1.00 1 c R . . H(22) H -0.0478 0.7369 1.0998 0.029 Uiso 1.00 1 c R . . H(23) H 0.1056 0.6465 1.1786 0.030 Uiso 1.00 1 c R . . H(24) H 0.2145 0.5501 1.0975 0.027 Uiso 1.00 1 c R . . H(25) H 0.6010 0.3674 1.0139 0.064 Uiso 1.00 1 c R . . H(26) H 0.6354 0.2557 0.9850 0.064 Uiso 1.00 1 c R . . H(27) H 0.5005 0.2658 0.9969 0.064 Uiso 1.00 1 c R . . H(28) H 0.5362 0.2329 0.6115 0.050 Uiso 1.00 1 c R . . H(29) H 0.6664 0.2102 0.5965 0.050 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 Mo(1) 0.0221(2) 0.0150(2) 0.0182(2) 0.00455(18) 0.00849(17) 0.00194(16) Mo(2) 0.0133(2) 0.0148(2) 0.0173(2) 0.00283(16) 0.00400(16) 0.00054(15) Mn(1) 0.0169(4) 0.0152(3) 0.0164(3) 0.0038(3) 0.0046(2) 0.0012(2) Cl(1) 0.0630(13) 0.0740(15) 0.0307(8) 0.0190(11) 0.0063(8) 0.0058(8) Cl(2) 0.0418(10) 0.0388(9) 0.0446(9) 0.0030(7) 0.0020(7) -0.0011(7) Cl(3) 0.116(3) 0.460(12) 0.135(3) 0.127(5) 0.059(3) 0.175(6) S(1) 0.0467(9) 0.0149(6) 0.0282(7) -0.0014(6) 0.0188(6) -0.0006(5) S(2) 0.0226(7) 0.0216(6) 0.0217(6) 0.0025(5) 0.0055(5) -0.0020(4) S(3) 0.0229(7) 0.0226(6) 0.0215(6) 0.0050(5) 0.0079(5) -0.0013(4) S(4) 0.0205(7) 0.0162(6) 0.0425(8) 0.0045(5) 0.0078(6) 0.0084(5) S(5) 0.0219(6) 0.0226(6) 0.0169(5) 0.0043(5) 0.0053(4) 0.0035(4) S(6) 0.0155(6) 0.0248(7) 0.0181(5) 0.0075(5) 0.0037(4) 0.0017(4) O(1) 0.0228(19) 0.0172(18) 0.0210(17) 0.0042(15) 0.0135(15) 0.0032(13) O(2) 0.0219(19) 0.0220(19) 0.0137(16) 0.0059(15) 0.0061(14) 0.0028(13) O(3) 0.025(2) 0.024(2) 0.0195(17) 0.0090(16) 0.0064(15) -0.0022(14) O(4) 0.0145(18) 0.0171(18) 0.0227(17) 0.0017(14) 0.0075(14) 0.0006(13) O(5) 0.0136(18) 0.0191(19) 0.0171(16) 0.0025(14) 0.0021(13) 0.0006(13) O(6) 0.0203(19) 0.024(2) 0.0151(16) 0.0083(15) 0.0030(14) -0.0031(13) O(7) 0.033(2) 0.028(2) 0.0175(17) 0.0103(18) 0.0080(16) 0.0030(15) O(8) 0.0172(19) 0.026(2) 0.0272(19) 0.0058(16) 0.0025(15) -0.0007(15) C(1) 0.023(2) 0.018(2) 0.025(2) 0.004(2) 0.010(2) 0.004(2) C(2) 0.028(3) 0.020(2) 0.035(3) 0.001(2) 0.016(2) 0.006(2) C(3) 0.032(3) 0.027(3) 0.040(3) 0.005(2) 0.020(2) 0.014(2) C(4) 0.029(3) 0.033(3) 0.025(2) 0.011(2) 0.019(2) 0.010(2) C(5) 0.022(2) 0.022(2) 0.023(2) 0.007(2) 0.013(2) 0.003(2) C(6) 0.018(2) 0.019(2) 0.024(2) 0.005(2) 0.008(2) 0.0078(19) C(7) 0.017(2) 0.022(2) 0.020(2) 0.007(2) 0.0051(19) -0.0003(19) C(8) 0.027(3) 0.036(3) 0.016(2) 0.015(2) -0.001(2) 0.000(2) C(9) 0.034(3) 0.043(3) 0.019(2) 0.018(2) 0.009(2) 0.011(2) C(10) 0.037(3) 0.028(3) 0.025(2) 0.013(2) 0.012(2) 0.010(2) C(11) 0.026(3) 0.025(2) 0.021(2) 0.006(2) 0.008(2) 0.005(2) C(12) 0.020(2) 0.026(2) 0.015(2) 0.008(2) 0.0052(19) 0.0043(19) C(13) 0.024(2) 0.019(2) 0.021(2) 0.004(2) 0.012(2) 0.0032(19) C(14) 0.029(3) 0.026(3) 0.029(2) 0.008(2) 0.016(2) 0.004(2) C(15) 0.026(3) 0.030(3) 0.034(3) 0.012(2) 0.014(2) 0.009(2) C(16) 0.023(3) 0.032(3) 0.030(2) 0.006(2) 0.009(2) 0.010(2) C(17) 0.028(3) 0.027(3) 0.024(2) 0.008(2) 0.008(2) 0.004(2) C(18) 0.024(2) 0.018(2) 0.021(2) 0.005(2) 0.010(2) 0.0034(19) C(19) 0.023(2) 0.022(2) 0.030(2) 0.001(2) 0.004(2) 0.005(2) C(20) 0.029(3) 0.025(3) 0.048(3) -0.003(2) 0.009(2) 0.013(2) C(21) 0.027(3) 0.034(3) 0.049(3) -0.008(2) 0.014(2) 0.012(2) C(22) 0.017(2) 0.039(3) 0.034(3) -0.001(2) 0.008(2) 0.005(2) C(23) 0.017(2) 0.024(2) 0.022(2) 0.003(2) 0.005(2) 0.003(2) C(24) 0.016(2) 0.017(2) 0.020(2) -0.0007(19) 0.0051(19) 0.0017(18) C(25) 0.018(2) 0.023(2) 0.016(2) 0.003(2) 0.0058(19) 0.0010(19) C(26) 0.020(2) 0.037(3) 0.016(2) 0.000(2) 0.004(2) -0.001(2) C(27) 0.021(2) 0.037(3) 0.019(2) -0.004(2) 0.005(2) -0.008(2) C(28) 0.021(2) 0.021(2) 0.030(2) -0.006(2) 0.012(2) -0.007(2) C(29) 0.021(2) 0.020(2) 0.025(2) 0.000(2) 0.008(2) -0.000(2) C(30) 0.011(2) 0.022(2) 0.018(2) 0.0011(19) 0.0048(18) -0.0026(18) C(31) 0.013(2) 0.019(2) 0.019(2) 0.0017(19) 0.0015(18) 0.0015(18) C(32) 0.016(2) 0.021(2) 0.027(2) 0.004(2) 0.005(2) 0.001(2) C(33) 0.017(2) 0.030(3) 0.027(2) 0.006(2) 0.013(2) -0.002(2) C(34) 0.021(2) 0.035(3) 0.018(2) 0.004(2) 0.006(2) 0.001(2) C(35) 0.018(2) 0.026(2) 0.020(2) 0.004(2) 0.002(2) 0.001(2) C(36) 0.012(2) 0.017(2) 0.021(2) 0.0032(19) 0.0042(18) 0.0003(18) C(37) 0.038(4) 0.064(5) 0.046(4) 0.002(3) -0.001(3) 0.005(3) C(38) 0.037(3) 0.041(4) 0.061(4) 0.014(3) 0.028(3) 0.022(3) C(39) 0.053(10) 0.061(10) 0.026(6) 0.008(8) 0.003(6) 0.013(6) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _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 Mo(1) S(1) 2.3266(16) yes . . Mo(1) S(2) 2.3208(13) yes . . Mo(1) S(3) 2.3499(16) yes . . Mo(1) O(1) 2.071(4) yes . . Mo(1) O(2) 2.053(3) yes . . Mo(1) O(3) 2.026(3) yes . . Mo(2) S(4) 2.3299(15) yes . . Mo(2) S(5) 2.3080(12) yes . . Mo(2) S(6) 2.3515(15) yes . . Mo(2) O(4) 2.067(3) yes . . Mo(2) O(5) 2.057(3) yes . . Mo(2) O(6) 2.023(3) yes . . Mn(1) O(1) 2.238(3) yes . . Mn(1) O(2) 2.192(3) yes . . Mn(1) O(4) 2.239(3) yes . . Mn(1) O(5) 2.204(3) yes . . Mn(1) O(7) 2.175(4) yes . . Mn(1) O(8) 2.168(4) yes . . Cl(1) C(38) 1.752(7) yes . . Cl(2) C(38) 1.763(8) yes . . Cl(3) C(39) 1.401(17) yes . . Cl(3) C(39) 1.731(19) yes . 2_657 S(1) C(1) 1.748(6) yes . . S(2) C(7) 1.751(5) yes . . S(3) C(13) 1.749(5) yes . . S(4) C(19) 1.755(6) yes . . S(5) C(25) 1.740(5) yes . . S(6) C(31) 1.740(5) yes . . O(1) C(6) 1.367(7) yes . . O(2) C(12) 1.374(6) yes . . O(3) C(18) 1.347(7) yes . . O(4) C(24) 1.363(6) yes . . O(5) C(30) 1.374(5) yes . . O(6) C(36) 1.344(7) yes . . O(8) C(37) 1.489(9) yes . . C(1) C(2) 1.397(9) yes . . C(1) C(6) 1.395(7) yes . . C(2) C(3) 1.374(9) yes . . C(3) C(4) 1.390(8) yes . . C(4) C(5) 1.391(9) yes . . C(5) C(6) 1.386(8) yes . . C(7) C(8) 1.400(7) yes . . C(7) C(12) 1.396(6) yes . . C(8) C(9) 1.373(9) yes . . C(9) C(10) 1.386(7) yes . . C(10) C(11) 1.378(8) yes . . C(11) C(12) 1.395(8) yes . . C(13) C(14) 1.393(9) yes . . C(13) C(18) 1.406(7) yes . . C(14) C(15) 1.387(7) yes . . C(15) C(16) 1.390(8) yes . . C(16) C(17) 1.395(9) yes . . C(17) C(18) 1.396(7) yes . . C(19) C(20) 1.399(9) yes . . C(19) C(24) 1.409(8) yes . . C(20) C(21) 1.381(10) yes . . C(21) C(22) 1.389(10) yes . . C(22) C(23) 1.386(8) yes . . C(23) C(24) 1.390(8) yes . . C(25) C(26) 1.406(6) yes . . C(25) C(30) 1.405(7) yes . . C(26) C(27) 1.367(9) yes . . C(27) C(28) 1.394(8) yes . . C(28) C(29) 1.387(6) yes . . C(29) C(30) 1.377(7) yes . . C(31) C(32) 1.406(8) yes . . C(31) C(36) 1.401(7) yes . . C(32) C(33) 1.380(8) yes . . C(33) C(34) 1.396(8) yes . . C(34) C(35) 1.380(9) yes . . C(35) C(36) 1.389(7) yes . . C(39) C(39) 1.52(2) yes . 2_657 C(2) H(1) 0.95 no . . C(3) H(2) 0.95 no . . C(4) H(3) 0.95 no . . C(5) H(4) 0.95 no . . C(8) H(5) 0.95 no . . C(9) H(6) 0.95 no . . C(10) H(7) 0.95 no . . C(11) H(8) 0.95 no . . C(14) H(9) 0.95 no . . C(15) H(10) 0.95 no . . C(16) H(11) 0.95 no . . C(17) H(12) 0.95 no . . C(20) H(13) 0.95 no . . C(21) H(14) 0.95 no . . C(22) H(15) 0.95 no . . C(23) H(16) 0.95 no . . C(26) H(17) 0.96 no . . C(27) H(18) 0.95 no . . C(28) H(19) 0.95 no . . C(29) H(20) 0.95 no . . C(32) H(21) 0.95 no . . C(33) H(22) 0.95 no . . C(34) H(23) 0.95 no . . C(35) H(24) 0.95 no . . C(37) H(25) 0.98 no . . C(37) H(26) 0.97 no . . C(37) H(27) 0.99 no . . C(38) H(28) 0.99 no . . C(38) H(29) 1.00 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) Mo(1) S(2) 89.35(5) yes . . . S(1) Mo(1) S(3) 88.76(5) yes . . . S(1) Mo(1) O(1) 80.92(11) yes . . . S(1) Mo(1) O(2) 148.59(13) yes . . . S(1) Mo(1) O(3) 115.65(12) yes . . . S(2) Mo(1) S(3) 84.80(5) yes . . . S(2) Mo(1) O(1) 118.07(11) yes . . . S(2) Mo(1) O(2) 80.94(9) yes . . . S(2) Mo(1) O(3) 149.64(13) yes . . . S(3) Mo(1) O(1) 154.52(11) yes . . . S(3) Mo(1) O(2) 119.66(12) yes . . . S(3) Mo(1) O(3) 79.15(12) yes . . . O(1) Mo(1) O(2) 77.62(15) yes . . . O(1) Mo(1) O(3) 84.42(15) yes . . . O(2) Mo(1) O(3) 84.86(15) yes . . . S(4) Mo(2) S(5) 89.79(5) yes . . . S(4) Mo(2) S(6) 87.22(5) yes . . . S(4) Mo(2) O(4) 80.95(11) yes . . . S(4) Mo(2) O(5) 151.00(12) yes . . . S(4) Mo(2) O(6) 111.03(11) yes . . . S(5) Mo(2) S(6) 85.22(5) yes . . . S(5) Mo(2) O(4) 114.16(10) yes . . . S(5) Mo(2) O(5) 80.95(9) yes . . . S(5) Mo(2) O(6) 153.16(11) yes . . . S(6) Mo(2) O(4) 157.03(9) yes . . . S(6) Mo(2) O(5) 118.97(11) yes . . . S(6) Mo(2) O(6) 79.30(12) yes . . . O(4) Mo(2) O(5) 78.02(14) yes . . . O(4) Mo(2) O(6) 86.64(15) yes . . . O(5) Mo(2) O(6) 87.51(15) yes . . . O(1) Mn(1) O(2) 71.38(14) yes . . . O(1) Mn(1) O(4) 171.14(12) yes . . . O(1) Mn(1) O(5) 102.14(13) yes . . . O(1) Mn(1) O(7) 101.33(15) yes . . . O(1) Mn(1) O(8) 85.16(14) yes . . . O(2) Mn(1) O(4) 102.63(14) yes . . . O(2) Mn(1) O(5) 95.57(14) yes . . . O(2) Mn(1) O(7) 172.47(15) yes . . . O(2) Mn(1) O(8) 87.40(15) yes . . . O(4) Mn(1) O(5) 71.51(13) yes . . . O(4) Mn(1) O(7) 84.83(15) yes . . . O(4) Mn(1) O(8) 101.31(14) yes . . . O(5) Mn(1) O(7) 87.74(15) yes . . . O(5) Mn(1) O(8) 172.66(14) yes . . . O(7) Mn(1) O(8) 90.13(16) yes . . . C(39) Cl(3) C(39) 57.1(9) yes . . 2_657 Mo(1) S(1) C(1) 101.26(19) yes . . . Mo(1) S(2) C(7) 99.93(16) yes . . . Mo(1) S(3) C(13) 101.5(2) yes . . . Mo(2) S(4) C(19) 101.3(2) yes . . . Mo(2) S(5) C(25) 100.45(16) yes . . . Mo(2) S(6) C(31) 101.13(19) yes . . . Mo(1) O(1) Mn(1) 103.86(17) yes . . . Mo(1) O(1) C(6) 122.2(3) yes . . . Mn(1) O(1) C(6) 133.2(3) yes . . . Mo(1) O(2) Mn(1) 106.11(16) yes . . . Mo(1) O(2) C(12) 119.9(2) yes . . . Mn(1) O(2) C(12) 125.7(3) yes . . . Mo(1) O(3) C(18) 125.1(2) yes . . . Mo(2) O(4) Mn(1) 103.54(15) yes . . . Mo(2) O(4) C(24) 122.9(3) yes . . . Mn(1) O(4) C(24) 132.1(3) yes . . . Mo(2) O(5) Mn(1) 105.10(14) yes . . . Mo(2) O(5) C(30) 121.0(3) yes . . . Mn(1) O(5) C(30) 123.5(3) yes . . . Mo(2) O(6) C(36) 125.1(3) yes . . . Mn(1) O(8) C(37) 119.8(4) yes . . . S(1) C(1) C(2) 122.6(4) yes . . . S(1) C(1) C(6) 117.3(4) yes . . . C(2) C(1) C(6) 120.0(5) yes . . . C(1) C(2) C(3) 119.9(5) yes . . . C(2) C(3) C(4) 119.9(6) yes . . . C(3) C(4) C(5) 120.9(5) yes . . . C(4) C(5) C(6) 119.1(4) yes . . . O(1) C(6) C(1) 117.9(5) yes . . . O(1) C(6) C(5) 122.0(4) yes . . . C(1) C(6) C(5) 120.1(5) yes . . . S(2) C(7) C(8) 123.8(3) yes . . . S(2) C(7) C(12) 116.4(4) yes . . . C(8) C(7) C(12) 119.8(5) yes . . . C(7) C(8) C(9) 119.0(4) yes . . . C(8) C(9) C(10) 121.2(5) yes . . . C(9) C(10) C(11) 120.7(5) yes . . . C(10) C(11) C(12) 118.8(4) yes . . . O(2) C(12) C(7) 118.2(4) yes . . . O(2) C(12) C(11) 121.3(4) yes . . . C(7) C(12) C(11) 120.5(4) yes . . . S(3) C(13) C(14) 124.8(3) yes . . . S(3) C(13) C(18) 115.0(4) yes . . . C(14) C(13) C(18) 120.2(4) yes . . . C(13) C(14) C(15) 119.1(5) yes . . . C(14) C(15) C(16) 120.9(6) yes . . . C(15) C(16) C(17) 120.5(5) yes . . . C(16) C(17) C(18) 118.9(5) yes . . . O(3) C(18) C(13) 117.7(4) yes . . . O(3) C(18) C(17) 122.0(4) yes . . . C(13) C(18) C(17) 120.3(5) yes . . . S(4) C(19) C(20) 123.0(5) yes . . . S(4) C(19) C(24) 116.9(4) yes . . . C(20) C(19) C(24) 120.1(5) yes . . . C(19) C(20) C(21) 119.2(6) yes . . . C(20) C(21) C(22) 120.6(6) yes . . . C(21) C(22) C(23) 120.9(6) yes . . . C(22) C(23) C(24) 119.3(5) yes . . . O(4) C(24) C(19) 117.8(5) yes . . . O(4) C(24) C(23) 122.3(4) yes . . . C(19) C(24) C(23) 119.9(5) yes . . . S(5) C(25) C(26) 123.2(4) yes . . . S(5) C(25) C(30) 117.3(3) yes . . . C(26) C(25) C(30) 119.4(5) yes . . . C(25) C(26) C(27) 119.7(5) yes . . . C(26) C(27) C(28) 120.2(4) yes . . . C(27) C(28) C(29) 120.9(5) yes . . . C(28) C(29) C(30) 119.2(5) yes . . . O(5) C(30) C(25) 116.8(4) yes . . . O(5) C(30) C(29) 122.7(4) yes . . . C(25) C(30) C(29) 120.5(4) yes . . . S(6) C(31) C(32) 124.5(4) yes . . . S(6) C(31) C(36) 115.8(4) yes . . . C(32) C(31) C(36) 119.7(4) yes . . . C(31) C(32) C(33) 119.7(5) yes . . . C(32) C(33) C(34) 120.0(5) yes . . . C(33) C(34) C(35) 120.7(5) yes . . . C(34) C(35) C(36) 119.9(5) yes . . . O(6) C(36) C(31) 117.4(4) yes . . . O(6) C(36) C(35) 122.6(4) yes . . . C(31) C(36) C(35) 120.0(5) yes . . . Cl(1) C(38) Cl(2) 111.8(4) yes . . . Cl(3) C(39) Cl(3) 122.9(12) yes . . 2_657 Cl(3) C(39) C(39) 72.4(10) yes . . 2_657 Cl(3) C(39) C(39) 50.5(8) yes 2_657 . 2_657 C(1) C(2) H(1) 120 no . . . C(3) C(2) H(1) 120 no . . . C(2) C(3) H(2) 120 no . . . C(4) C(3) H(2) 120 no . . . C(3) C(4) H(3) 120 no . . . C(5) C(4) H(3) 120 no . . . C(4) C(5) H(4) 121 no . . . C(6) C(5) H(4) 120 no . . . C(7) C(8) H(5) 121 no . . . C(9) C(8) H(5) 121 no . . . C(8) C(9) H(6) 120 no . . . C(10) C(9) H(6) 119 no . . . C(9) C(10) H(7) 120 no . . . C(11) C(10) H(7) 120 no . . . C(10) C(11) H(8) 121 no . . . C(12) C(11) H(8) 120 no . . . C(13) C(14) H(9) 120 no . . . C(15) C(14) H(9) 121 no . . . C(14) C(15) H(10) 120 no . . . C(16) C(15) H(10) 120 no . . . C(15) C(16) H(11) 120 no . . . C(17) C(16) H(11) 120 no . . . C(16) C(17) H(12) 121 no . . . C(18) C(17) H(12) 121 no . . . C(19) C(20) H(13) 121 no . . . C(21) C(20) H(13) 120 no . . . C(20) C(21) H(14) 120 no . . . C(22) C(21) H(14) 120 no . . . C(21) C(22) H(15) 120 no . . . C(23) C(22) H(15) 120 no . . . C(22) C(23) H(16) 121 no . . . C(24) C(23) H(16) 120 no . . . C(25) C(26) H(17) 120 no . . . C(27) C(26) H(17) 120 no . . . C(26) C(27) H(18) 120 no . . . C(28) C(27) H(18) 120 no . . . C(27) C(28) H(19) 120 no . . . C(29) C(28) H(19) 120 no . . . C(28) C(29) H(20) 120 no . . . C(30) C(29) H(20) 120 no . . . C(31) C(32) H(21) 120 no . . . C(33) C(32) H(21) 120 no . . . C(32) C(33) H(22) 120 no . . . C(34) C(33) H(22) 120 no . . . C(33) C(34) H(23) 120 no . . . C(35) C(34) H(23) 120 no . . . C(34) C(35) H(24) 120 no . . . C(36) C(35) H(24) 120 no . . . O(8) C(37) H(25) 110 no . . . O(8) C(37) H(26) 110 no . . . O(8) C(37) H(27) 110 no . . . H(25) C(37) H(26) 110 no . . . H(25) C(37) H(27) 109 no . . . H(26) C(37) H(27) 109 no . . . Cl(1) C(38) H(28) 110 no . . . Cl(1) C(38) H(29) 109 no . . . Cl(2) C(38) H(28) 110 no . . . Cl(2) C(38) H(29) 109 no . . . H(28) C(38) H(29) 108 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) Mo(1) S(2) C(7) 165.9(2) ? . . . . S(2) Mo(1) S(1) C(1) -121.6(2) ? . . . . S(1) Mo(1) S(3) C(13) -106.4(2) ? . . . . S(3) Mo(1) S(1) C(1) 153.6(2) ? . . . . S(1) Mo(1) O(1) Mn(1) -164.74(14) ? . . . . S(1) Mo(1) O(1) C(6) 6.4(3) ? . . . . O(1) Mo(1) S(1) C(1) -3.0(2) ? . . . . S(1) Mo(1) O(2) Mn(1) 56.1(2) ? . . . . S(1) Mo(1) O(2) C(12) -94.0(4) ? . . . . O(2) Mo(1) S(1) C(1) -50.3(2) ? . . . . S(1) Mo(1) O(3) C(18) 72.2(4) ? . . . . O(3) Mo(1) S(1) C(1) 76.3(2) ? . . . . S(2) Mo(1) S(3) C(13) 164.2(2) ? . . . . S(3) Mo(1) S(2) C(7) -105.3(2) ? . . . . S(2) Mo(1) O(1) Mn(1) -80.39(14) ? . . . . S(2) Mo(1) O(1) C(6) 90.8(3) ? . . . . O(1) Mo(1) S(2) C(7) 86.6(2) ? . . . . S(2) Mo(1) O(2) Mn(1) 129.60(15) ? . . . . S(2) Mo(1) O(2) C(12) -20.5(3) ? . . . . O(2) Mo(1) S(2) C(7) 15.9(2) ? . . . . S(2) Mo(1) O(3) C(18) -70.5(5) ? . . . . O(3) Mo(1) S(2) C(7) -47.3(3) ? . . . . S(3) Mo(1) O(1) Mn(1) 127.98(19) ? . . . . S(3) Mo(1) O(1) C(6) -60.9(4) ? . . . . O(1) Mo(1) S(3) C(13) -40.7(3) ? . . . . S(3) Mo(1) O(2) Mn(1) -151.73(10) ? . . . . S(3) Mo(1) O(2) C(12) 58.2(4) ? . . . . O(2) Mo(1) S(3) C(13) 87.7(2) ? . . . . S(3) Mo(1) O(3) C(18) -11.1(4) ? . . . . O(3) Mo(1) S(3) C(13) 10.1(2) ? . . . . O(1) Mo(1) O(2) Mn(1) 8.08(15) ? . . . . O(1) Mo(1) O(2) C(12) -142.0(4) ? . . . . O(2) Mo(1) O(1) Mn(1) -7.83(14) ? . . . . O(2) Mo(1) O(1) C(6) 163.3(3) ? . . . . O(1) Mo(1) O(3) C(18) 149.3(4) ? . . . . O(3) Mo(1) O(1) Mn(1) 78.12(16) ? . . . . O(3) Mo(1) O(1) C(6) -110.7(3) ? . . . . O(2) Mo(1) O(3) C(18) -132.7(4) ? . . . . O(3) Mo(1) O(2) Mn(1) -77.32(17) ? . . . . O(3) Mo(1) O(2) C(12) 132.6(4) ? . . . . S(4) Mo(2) S(5) C(25) 166.4(2) ? . . . . S(5) Mo(2) S(4) C(19) -111.5(2) ? . . . . S(4) Mo(2) S(6) C(31) -103.25(18) ? . . . . S(6) Mo(2) S(4) C(19) 163.3(2) ? . . . . S(4) Mo(2) O(4) Mn(1) -170.40(14) ? . . . . S(4) Mo(2) O(4) C(24) -2.7(3) ? . . . . O(4) Mo(2) S(4) C(19) 3.0(2) ? . . . . S(4) Mo(2) O(5) Mn(1) 55.1(2) ? . . . . S(4) Mo(2) O(5) C(30) -90.9(4) ? . . . . O(5) Mo(2) S(4) C(19) -40.8(2) ? . . . . S(4) Mo(2) O(6) C(36) 73.2(3) ? . . . . O(6) Mo(2) S(4) C(19) 85.9(2) ? . . . . S(5) Mo(2) S(6) C(31) 166.73(18) ? . . . . S(6) Mo(2) S(5) C(25) -106.3(2) ? . . . . S(5) Mo(2) O(4) Mn(1) -84.74(14) ? . . . . S(5) Mo(2) O(4) C(24) 82.9(3) ? . . . . O(4) Mo(2) S(5) C(25) 86.5(2) ? . . . . S(5) Mo(2) O(5) Mn(1) 127.95(15) ? . . . . S(5) Mo(2) O(5) C(30) -18.0(3) ? . . . . O(5) Mo(2) S(5) C(25) 14.0(2) ? . . . . S(5) Mo(2) O(6) C(36) -65.5(4) ? . . . . O(6) Mo(2) S(5) C(25) -51.6(3) ? . . . . S(6) Mo(2) O(4) Mn(1) 129.7(2) ? . . . . S(6) Mo(2) O(4) C(24) -62.6(5) ? . . . . O(4) Mo(2) S(6) C(31) -44.5(3) ? . . . . S(6) Mo(2) O(5) Mn(1) -152.69(10) ? . . . . S(6) Mo(2) O(5) C(30) 61.3(4) ? . . . . O(5) Mo(2) S(6) C(31) 89.8(2) ? . . . . S(6) Mo(2) O(6) C(36) -9.6(3) ? . . . . O(6) Mo(2) S(6) C(31) 8.8(2) ? . . . . O(4) Mo(2) O(5) Mn(1) 10.72(15) ? . . . . O(4) Mo(2) O(5) C(30) -135.3(4) ? . . . . O(5) Mo(2) O(4) Mn(1) -10.48(14) ? . . . . O(5) Mo(2) O(4) C(24) 157.2(3) ? . . . . O(4) Mo(2) O(6) C(36) 152.1(3) ? . . . . O(6) Mo(2) O(4) Mn(1) 77.68(16) ? . . . . O(6) Mo(2) O(4) C(24) -114.7(3) ? . . . . O(5) Mo(2) O(6) C(36) -129.7(3) ? . . . . O(6) Mo(2) O(5) Mn(1) -76.37(17) ? . . . . O(6) Mo(2) O(5) C(30) 137.6(4) ? . . . . O(1) Mn(1) O(2) Mo(1) -7.71(14) ? . . . . O(1) Mn(1) O(2) C(12) 140.1(4) ? . . . . O(2) Mn(1) O(1) Mo(1) 7.56(14) ? . . . . O(2) Mn(1) O(1) C(6) -162.1(4) ? . . . . O(1) Mn(1) O(4) Mo(2) 55.2(11) ? . . . . O(1) Mn(1) O(4) C(24) -110.8(10) ? . . . . O(4) Mn(1) O(1) Mo(1) 56.0(11) ? . . . . O(4) Mn(1) O(1) C(6) -113.7(10) ? . . . . O(1) Mn(1) O(5) Mo(2) 176.20(16) ? . . . . O(1) Mn(1) O(5) C(30) -38.9(4) ? . . . . O(5) Mn(1) O(1) Mo(1) 99.40(16) ? . . . . O(5) Mn(1) O(1) C(6) -70.3(4) ? . . . . O(7) Mn(1) O(1) Mo(1) -170.49(15) ? . . . . O(7) Mn(1) O(1) C(6) 19.8(4) ? . . . . O(1) Mn(1) O(8) C(37) -81.9(4) ? . . . . O(8) Mn(1) O(1) Mo(1) -81.33(17) ? . . . . O(8) Mn(1) O(1) C(6) 109.0(4) ? . . . . O(2) Mn(1) O(4) Mo(2) 101.80(16) ? . . . . O(2) Mn(1) O(4) C(24) -64.2(4) ? . . . . O(4) Mn(1) O(2) Mo(1) 179.07(15) ? . . . . O(4) Mn(1) O(2) C(12) -33.1(4) ? . . . . O(2) Mn(1) O(5) Mo(2) -111.69(17) ? . . . . O(2) Mn(1) O(5) C(30) 33.2(4) ? . . . . O(5) Mn(1) O(2) Mo(1) -108.67(16) ? . . . . O(5) Mn(1) O(2) C(12) 39.2(4) ? . . . . O(7) Mn(1) O(2) Mo(1) 7.1(12) ? . . . . O(7) Mn(1) O(2) C(12) 154.9(10) ? . . . . O(2) Mn(1) O(8) C(37) -153.4(4) ? . . . . O(8) Mn(1) O(2) Mo(1) 78.06(18) ? . . . . O(8) Mn(1) O(2) C(12) -134.1(4) ? . . . . O(4) Mn(1) O(5) Mo(2) -10.21(15) ? . . . . O(4) Mn(1) O(5) C(30) 134.7(4) ? . . . . O(5) Mn(1) O(4) Mo(2) 10.09(14) ? . . . . O(5) Mn(1) O(4) C(24) -155.9(4) ? . . . . O(7) Mn(1) O(4) Mo(2) -79.25(17) ? . . . . O(7) Mn(1) O(4) C(24) 114.7(4) ? . . . . O(4) Mn(1) O(8) C(37) 104.2(4) ? . . . . O(8) Mn(1) O(4) Mo(2) -168.35(15) ? . . . . O(8) Mn(1) O(4) C(24) 25.7(4) ? . . . . O(7) Mn(1) O(5) Mo(2) 75.10(17) ? . . . . O(7) Mn(1) O(5) C(30) -140.0(4) ? . . . . O(5) Mn(1) O(8) C(37) 92.5(13) ? . . . . O(8) Mn(1) O(5) Mo(2) 1.9(13) ? . . . . O(8) Mn(1) O(5) C(30) 146.8(11) ? . . . . O(7) Mn(1) O(8) C(37) 19.5(4) ? . . . . Mo(1) S(1) C(1) C(2) -175.5(4) ? . . . . Mo(1) S(1) C(1) C(6) 0.3(4) ? . . . . Mo(1) S(2) C(7) C(8) 166.8(5) ? . . . . Mo(1) S(2) C(7) C(12) -13.5(5) ? . . . . Mo(1) S(3) C(13) C(14) 172.6(5) ? . . . . Mo(1) S(3) C(13) C(18) -10.6(4) ? . . . . Mo(2) S(4) C(19) C(20) 177.2(4) ? . . . . Mo(2) S(4) C(19) C(24) -3.8(4) ? . . . . Mo(2) S(5) C(25) C(26) 169.3(5) ? . . . . Mo(2) S(5) C(25) C(30) -12.3(5) ? . . . . Mo(2) S(6) C(31) C(32) 174.3(4) ? . . . . Mo(2) S(6) C(31) C(36) -9.4(4) ? . . . . Mo(1) O(1) C(6) C(1) -8.1(6) ? . . . . Mo(1) O(1) C(6) C(5) 170.5(4) ? . . . . Mn(1) O(1) C(6) C(1) 160.1(3) ? . . . . Mn(1) O(1) C(6) C(5) -21.3(7) ? . . . . Mo(1) O(2) C(12) C(7) 17.6(7) ? . . . . Mo(1) O(2) C(12) C(11) -161.1(4) ? . . . . Mn(1) O(2) C(12) C(7) -126.2(4) ? . . . . Mn(1) O(2) C(12) C(11) 55.1(7) ? . . . . Mo(1) O(3) C(18) C(13) 7.3(7) ? . . . . Mo(1) O(3) C(18) C(17) -173.6(4) ? . . . . Mo(2) O(4) C(24) C(19) 1.0(6) ? . . . . Mo(2) O(4) C(24) C(23) -176.9(3) ? . . . . Mn(1) O(4) C(24) C(19) 164.8(3) ? . . . . Mn(1) O(4) C(24) C(23) -13.2(6) ? . . . . Mo(2) O(5) C(30) C(25) 15.1(6) ? . . . . Mo(2) O(5) C(30) C(29) -164.2(4) ? . . . . Mn(1) O(5) C(30) C(25) -124.5(4) ? . . . . Mn(1) O(5) C(30) C(29) 56.2(7) ? . . . . Mo(2) O(6) C(36) C(31) 6.1(6) ? . . . . Mo(2) O(6) C(36) C(35) -173.7(3) ? . . . . S(1) C(1) C(2) C(3) 173.9(4) ? . . . . S(1) C(1) C(6) O(1) 4.5(6) ? . . . . S(1) C(1) C(6) C(5) -174.2(4) ? . . . . C(2) C(1) C(6) O(1) -179.6(5) ? . . . . C(2) C(1) C(6) C(5) 1.8(8) ? . . . . C(6) C(1) C(2) C(3) -1.9(9) ? . . . . C(1) C(2) C(3) C(4) 1.0(9) ? . . . . C(2) C(3) C(4) C(5) 0.0(8) ? . . . . C(3) C(4) C(5) C(6) -0.1(7) ? . . . . C(4) C(5) C(6) O(1) -179.4(5) ? . . . . C(4) C(5) C(6) C(1) -0.8(8) ? . . . . S(2) C(7) C(8) C(9) -179.0(5) ? . . . . S(2) C(7) C(12) O(2) -0.1(6) ? . . . . S(2) C(7) C(12) C(11) 178.6(5) ? . . . . C(8) C(7) C(12) O(2) 179.6(5) ? . . . . C(8) C(7) C(12) C(11) -1.7(9) ? . . . . C(12) C(7) C(8) C(9) 1.3(9) ? . . . . C(7) C(8) C(9) C(10) -0.3(9) ? . . . . C(8) C(9) C(10) C(11) -0.3(9) ? . . . . C(9) C(10) C(11) C(12) -0.1(8) ? . . . . C(10) C(11) C(12) O(2) 179.7(5) ? . . . . C(10) C(11) C(12) C(7) 1.1(9) ? . . . . S(3) C(13) C(14) C(15) 176.4(5) ? . . . . S(3) C(13) C(18) O(3) 4.1(7) ? . . . . S(3) C(13) C(18) C(17) -175.0(4) ? . . . . C(14) C(13) C(18) O(3) -178.9(5) ? . . . . C(14) C(13) C(18) C(17) 2.0(9) ? . . . . C(18) C(13) C(14) C(15) -0.2(7) ? . . . . C(13) C(14) C(15) C(16) -1.0(10) ? . . . . C(14) C(15) C(16) C(17) 0.6(10) ? . . . . C(15) C(16) C(17) C(18) 1.1(9) ? . . . . C(16) C(17) C(18) O(3) 178.6(5) ? . . . . C(16) C(17) C(18) C(13) -2.3(9) ? . . . . S(4) C(19) C(20) C(21) 179.6(5) ? . . . . S(4) C(19) C(24) O(4) 2.3(6) ? . . . . S(4) C(19) C(24) C(23) -179.7(4) ? . . . . C(20) C(19) C(24) O(4) -178.7(5) ? . . . . C(20) C(19) C(24) C(23) -0.6(8) ? . . . . C(24) C(19) C(20) C(21) 0.6(9) ? . . . . C(19) C(20) C(21) C(22) 0.4(8) ? . . . . C(20) C(21) C(22) C(23) -1.4(9) ? . . . . C(21) C(22) C(23) C(24) 1.4(8) ? . . . . C(22) C(23) C(24) O(4) 177.6(4) ? . . . . C(22) C(23) C(24) C(19) -0.4(6) ? . . . . S(5) C(25) C(26) C(27) 179.1(5) ? . . . . S(5) C(25) C(30) O(5) 0.4(7) ? . . . . S(5) C(25) C(30) C(29) 179.7(4) ? . . . . C(26) C(25) C(30) O(5) 178.9(5) ? . . . . C(26) C(25) C(30) C(29) -1.8(9) ? . . . . C(30) C(25) C(26) C(27) 0.8(9) ? . . . . C(25) C(26) C(27) C(28) -0.2(7) ? . . . . C(26) C(27) C(28) C(29) 0.5(10) ? . . . . C(27) C(28) C(29) C(30) -1.5(10) ? . . . . C(28) C(29) C(30) O(5) -178.6(5) ? . . . . C(28) C(29) C(30) C(25) 2.2(9) ? . . . . S(6) C(31) C(32) C(33) 176.7(4) ? . . . . S(6) C(31) C(36) O(6) 3.9(6) ? . . . . S(6) C(31) C(36) C(35) -176.4(4) ? . . . . C(32) C(31) C(36) O(6) -179.6(4) ? . . . . C(32) C(31) C(36) C(35) 0.1(5) ? . . . . C(36) C(31) C(32) C(33) 0.5(7) ? . . . . C(31) C(32) C(33) C(34) -0.7(8) ? . . . . C(32) C(33) C(34) C(35) 0.3(7) ? . . . . C(33) C(34) C(35) C(36) 0.3(7) ? . . . . C(34) C(35) C(36) O(6) 179.2(5) ? . . . . C(34) C(35) C(36) C(31) -0.5(8) ? . . . . 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 Cl(1) C(23) 3.574(6) ? . . Cl(2) C(20) 3.394(7) ? . 2_666 Cl(3) O(3) 3.468(9) ? . 2_657 Cl(3) C(1) 3.576(8) ? . 2_657 Cl(3) C(18) 3.486(9) ? . 2_657 Cl(3) C(20) 3.492(10) ? . 2_667 O(3) Cl(3) 3.468(9) ? . 2_657 O(3) C(38) 3.591(10) ? . . O(5) C(33) 3.490(7) ? . 2_567 O(5) C(34) 3.574(7) ? . 2_567 O(6) C(33) 3.511(7) ? . 2_567 O(6) C(34) 3.532(7) ? . 2_567 O(6) C(37) 3.249(8) ? . 2_667 O(7) C(22) 3.536(7) ? . 2_667 O(7) C(23) 3.305(5) ? . 2_667 O(7) C(33) 3.478(7) ? . 2_567 C(1) Cl(3) 3.576(8) ? . 2_657 C(5) C(33) 3.554(8) ? . 2_567 C(12) C(38) 3.591(10) ? . . C(15) C(28) 3.565(9) ? . 1_655 C(18) Cl(3) 3.486(9) ? . 2_657 C(18) C(38) 3.538(10) ? . . C(20) Cl(2) 3.394(7) ? . 2_666 C(20) Cl(3) 3.492(10) ? . 2_667 C(22) O(7) 3.536(7) ? . 2_667 C(23) Cl(1) 3.574(6) ? . . C(23) O(7) 3.305(5) ? . 2_667 C(27) C(38) 3.433(11) ? . 1_455 C(28) C(15) 3.565(9) ? . 1_455 C(31) C(35) 3.480(7) ? . 2_567 C(33) O(5) 3.490(7) ? . 2_567 C(33) O(6) 3.511(7) ? . 2_567 C(33) O(7) 3.478(7) ? . 2_567 C(33) C(5) 3.554(8) ? . 2_567 C(34) O(5) 3.574(7) ? . 2_567 C(34) O(6) 3.532(7) ? . 2_567 C(34) C(36) 3.493(7) ? . 2_567 C(35) C(31) 3.480(7) ? . 2_567 C(35) C(36) 3.533(7) ? . 2_567 C(35) C(37) 3.570(11) ? . 2_667 C(36) C(34) 3.493(7) ? . 2_567 C(36) C(35) 3.533(7) ? . 2_567 C(36) C(37) 3.443(9) ? . 2_667 C(37) O(6) 3.249(8) ? . 2_667 C(37) C(35) 3.570(11) ? . 2_667 C(37) C(36) 3.443(9) ? . 2_667 C(37) C(39) 3.38(2) ? . 2_657 C(38) O(3) 3.591(10) ? . . C(38) C(12) 3.591(10) ? . . C(38) C(18) 3.538(10) ? . . C(38) C(27) 3.433(11) ? . 1_655 C(39) C(37) 3.38(2) ? . 2_657 Mo(1) H(28) 3.240 ? . . Mo(2) H(25) 3.463 ? . 2_667 Cl(1) H(6) 3.412 ? . 2_666 Cl(1) H(8) 3.395 ? . . Cl(1) H(7) 3.068 ? . 2_666 Cl(1) H(15) 3.303 ? . . Cl(1) H(16) 3.249 ? . . Cl(1) H(23) 2.928 ? . 2_667 Cl(1) H(24) 3.419 ? . 2_667 Cl(2) H(9) 3.047 ? . 2_656 Cl(2) H(7) 2.928 ? . 2_666 Cl(2) H(13) 3.207 ? . 2_666 Cl(2) H(17) 3.556 ? . 1_655 Cl(2) H(18) 3.327 ? . 1_655 Cl(3) H(13) 3.055 ? . 2_667 Cl(3) H(27) 3.315 ? . . S(1) H(18) 2.987 ? . 2_556 S(2) H(9) 3.298 ? . 2_656 S(2) H(19) 3.043 ? . 2_556 S(3) H(9) 3.239 ? . 2_656 S(3) H(18) 3.148 ? . 2_556 S(3) H(28) 3.093 ? . . S(4) H(1) 3.275 ? . 1_565 S(4) H(17) 3.500 ? . 2_566 S(4) H(25) 3.569 ? . 2_667 S(5) H(6) 3.215 ? . 2_566 S(5) H(17) 2.933 ? . 2_566 S(6) H(1) 3.063 ? . 1_565 S(6) H(6) 2.852 ? . 2_566 S(6) H(15) 3.047 ? . 1_455 O(2) H(28) 2.730 ? . . O(3) H(28) 2.820 ? . . O(4) H(25) 2.897 ? . 2_667 O(5) H(22) 2.979 ? . 2_567 O(5) H(23) 3.137 ? . 2_567 O(6) H(25) 2.492 ? . 2_667 O(6) H(26) 3.204 ? . 2_667 O(7) H(16) 3.300 ? . 2_667 O(7) H(21) 3.563 ? . 2_567 O(7) H(22) 3.096 ? . 2_567 O(7) H(25) 3.303 ? . 2_667 O(8) H(24) 3.218 ? . 2_667 C(2) H(10) 3.385 ? . 1_455 C(2) H(11) 3.358 ? . 1_455 C(3) H(2) 3.443 ? . 2_557 C(3) H(3) 3.174 ? . 2_557 C(3) H(12) 3.440 ? . 2_657 C(3) H(11) 3.146 ? . 1_455 C(3) H(11) 3.324 ? . 2_657 C(3) H(21) 3.570 ? . 1_545 C(4) H(2) 3.081 ? . 2_557 C(4) H(11) 3.271 ? . 1_455 C(4) H(11) 3.337 ? . 2_657 C(4) H(21) 3.175 ? . 2_567 C(4) H(22) 3.380 ? . 2_567 C(5) H(21) 3.198 ? . 2_567 C(5) H(22) 2.810 ? . 2_567 C(6) H(22) 3.366 ? . 2_567 C(7) H(9) 3.220 ? . 2_656 C(7) H(28) 3.457 ? . . C(8) H(9) 3.290 ? . 2_656 C(8) H(10) 3.197 ? . 2_656 C(11) H(28) 3.276 ? . . C(12) H(28) 2.855 ? . . C(13) H(13) 3.199 ? . 1_545 C(13) H(28) 3.177 ? . . C(13) H(29) 3.140 ? . . C(14) H(13) 3.268 ? . 1_545 C(14) H(14) 3.236 ? . 1_545 C(14) H(19) 3.267 ? . 1_655 C(14) H(29) 3.561 ? . . C(15) H(3) 3.571 ? . 2_657 C(15) H(5) 3.322 ? . 2_656 C(15) H(14) 3.107 ? . 1_545 C(15) H(19) 2.857 ? . 1_655 C(16) H(2) 3.286 ? . 2_657 C(16) H(3) 2.984 ? . 2_657 C(16) H(19) 3.373 ? . 1_655 C(16) H(20) 3.368 ? . 1_655 C(16) H(22) 3.564 ? . 2_667 C(17) H(2) 3.407 ? . 2_657 C(17) H(3) 3.515 ? . 2_657 C(17) H(23) 3.596 ? . 2_667 C(18) H(28) 3.019 ? . . C(18) H(29) 3.198 ? . . C(19) H(25) 3.341 ? . 2_667 C(19) H(27) 3.326 ? . 2_667 C(21) H(21) 3.356 ? . 1_655 C(22) H(6) 3.573 ? . 2_666 C(22) H(21) 3.117 ? . 1_655 C(22) H(24) 3.059 ? . 2_667 C(23) H(24) 2.960 ? . 2_667 C(24) H(25) 3.027 ? . 2_667 C(24) H(27) 3.413 ? . 2_667 C(26) H(29) 3.306 ? . 1_455 C(27) H(29) 2.723 ? . 1_455 C(28) H(10) 3.598 ? . 1_455 C(28) H(29) 2.997 ? . 1_455 C(29) H(22) 3.108 ? . 2_567 C(29) H(23) 3.234 ? . 2_567 C(30) H(22) 3.323 ? . 2_567 C(30) H(23) 3.039 ? . 2_567 C(31) H(1) 3.413 ? . 1_565 C(31) H(2) 3.506 ? . 1_565 C(31) H(15) 3.274 ? . 1_455 C(31) H(24) 3.449 ? . 2_567 C(32) H(2) 2.936 ? . 1_565 C(32) H(3) 3.457 ? . 2_567 C(32) H(4) 3.314 ? . 2_567 C(32) H(15) 3.071 ? . 1_455 C(32) H(24) 3.497 ? . 2_567 C(33) H(2) 3.384 ? . 1_565 C(33) H(4) 3.235 ? . 2_567 C(33) H(12) 3.211 ? . 2_667 C(33) H(11) 3.301 ? . 2_667 C(33) H(20) 3.377 ? . 2_567 C(34) H(12) 3.028 ? . 2_667 C(35) H(12) 3.393 ? . 2_667 C(35) H(15) 3.374 ? . 2_667 C(35) H(16) 3.235 ? . 2_667 C(35) H(25) 3.337 ? . 2_667 C(35) H(26) 3.290 ? . 2_667 C(36) H(25) 3.007 ? . 2_667 C(36) H(26) 3.094 ? . 2_667 C(37) H(24) 3.467 ? . 2_667 C(38) H(7) 3.596 ? . 2_666 C(38) H(18) 3.397 ? . 1_655 C(39) H(12) 3.523 ? . 2_657 C(39) H(26) 2.903 ? . 2_657 C(39) H(27) 3.025 ? . 2_657 H(1) S(4) 3.275 ? . 1_545 H(1) S(6) 3.063 ? . 1_545 H(1) C(31) 3.413 ? . 1_545 H(1) H(5) 3.406 ? . 2_556 H(1) H(10) 3.259 ? . 1_455 H(1) H(21) 3.462 ? . 1_545 H(2) C(3) 3.443 ? . 2_557 H(2) C(4) 3.081 ? . 2_557 H(2) C(16) 3.286 ? . 2_657 H(2) C(17) 3.407 ? . 2_657 H(2) C(31) 3.506 ? . 1_545 H(2) C(32) 2.936 ? . 1_545 H(2) C(33) 3.384 ? . 1_545 H(2) H(2) 3.327 ? . 2_557 H(2) H(3) 2.661 ? . 2_557 H(2) H(12) 2.963 ? . 2_657 H(2) H(11) 3.454 ? . 1_455 H(2) H(11) 2.707 ? . 2_657 H(2) H(21) 2.776 ? . 1_545 H(2) H(22) 3.534 ? . 1_545 H(3) C(3) 3.174 ? . 2_557 H(3) C(15) 3.571 ? . 2_657 H(3) C(16) 2.984 ? . 2_657 H(3) C(17) 3.515 ? . 2_657 H(3) C(32) 3.457 ? . 2_567 H(3) H(2) 2.661 ? . 2_557 H(3) H(11) 2.732 ? . 2_657 H(3) H(14) 3.243 ? . 2_667 H(3) H(21) 2.687 ? . 2_567 H(3) H(22) 3.549 ? . 2_567 H(4) C(32) 3.314 ? . 2_567 H(4) C(33) 3.235 ? . 2_567 H(4) H(21) 2.746 ? . 2_567 H(4) H(22) 2.587 ? . 2_567 H(5) C(15) 3.322 ? . 2_656 H(5) H(1) 3.406 ? . 2_556 H(5) H(9) 3.256 ? . 2_656 H(5) H(10) 2.509 ? . 2_656 H(5) H(14) 3.576 ? . 2_666 H(6) Cl(1) 3.412 ? . 2_666 H(6) S(5) 3.215 ? . 2_566 H(6) S(6) 2.852 ? . 2_566 H(6) C(22) 3.573 ? . 2_666 H(6) H(14) 3.405 ? . 2_666 H(6) H(15) 3.124 ? . 2_666 H(12) C(3) 3.440 ? . 2_657 H(12) C(33) 3.211 ? . 2_667 H(12) C(34) 3.028 ? . 2_667 H(12) C(35) 3.393 ? . 2_667 H(12) C(39) 3.523 ? . 2_657 H(12) H(2) 2.963 ? . 2_657 H(12) H(22) 3.494 ? . 2_667 H(12) H(23) 3.212 ? . 2_667 H(8) Cl(1) 3.395 ? . . H(8) H(28) 3.411 ? . . H(9) Cl(2) 3.047 ? . 2_656 H(9) S(2) 3.298 ? . 2_656 H(9) S(3) 3.239 ? . 2_656 H(9) C(7) 3.220 ? . 2_656 H(9) C(8) 3.290 ? . 2_656 H(9) H(5) 3.256 ? . 2_656 H(9) H(13) 3.403 ? . 1_545 H(9) H(14) 3.299 ? . 1_545 H(9) H(19) 3.454 ? . 1_655 H(9) H(28) 3.470 ? . 2_656 H(10) C(2) 3.385 ? . 1_655 H(10) C(8) 3.197 ? . 2_656 H(10) C(28) 3.598 ? . 1_655 H(10) H(1) 3.259 ? . 1_655 H(10) H(5) 2.509 ? . 2_656 H(10) H(14) 3.057 ? . 1_545 H(10) H(19) 2.786 ? . 1_655 H(11) C(2) 3.358 ? . 1_655 H(11) C(3) 3.146 ? . 1_655 H(11) C(3) 3.324 ? . 2_657 H(11) C(4) 3.271 ? . 1_655 H(11) C(4) 3.337 ? . 2_657 H(11) C(33) 3.301 ? . 2_667 H(11) H(2) 3.454 ? . 1_655 H(11) H(2) 2.707 ? . 2_657 H(11) H(3) 2.732 ? . 2_657 H(11) H(20) 3.024 ? . 1_655 H(11) H(22) 2.941 ? . 2_667 H(7) Cl(1) 3.068 ? . 2_666 H(7) Cl(2) 2.928 ? . 2_666 H(7) C(38) 3.596 ? . 2_666 H(7) H(17) 3.145 ? . 2_566 H(13) Cl(2) 3.207 ? . 2_666 H(13) Cl(3) 3.055 ? . 2_667 H(13) C(13) 3.199 ? . 1_565 H(13) C(14) 3.268 ? . 1_565 H(13) H(9) 3.403 ? . 1_565 H(14) C(14) 3.236 ? . 1_565 H(14) C(15) 3.107 ? . 1_565 H(14) H(3) 3.243 ? . 2_667 H(14) H(5) 3.576 ? . 2_666 H(14) H(6) 3.405 ? . 2_666 H(14) H(9) 3.299 ? . 1_565 H(14) H(10) 3.057 ? . 1_565 H(14) H(21) 3.071 ? . 1_655 H(15) Cl(1) 3.303 ? . . H(15) S(6) 3.047 ? . 1_655 H(15) C(31) 3.274 ? . 1_655 H(15) C(32) 3.071 ? . 1_655 H(15) C(35) 3.374 ? . 2_667 H(15) H(6) 3.124 ? . 2_666 H(15) H(21) 2.632 ? . 1_655 H(15) H(24) 2.536 ? . 2_667 H(16) Cl(1) 3.249 ? . . H(16) O(7) 3.300 ? . 2_667 H(16) C(35) 3.235 ? . 2_667 H(16) H(24) 2.343 ? . 2_667 H(17) Cl(2) 3.556 ? . 1_455 H(17) S(4) 3.500 ? . 2_566 H(17) S(5) 2.933 ? . 2_566 H(17) H(7) 3.145 ? . 2_566 H(18) Cl(2) 3.327 ? . 1_455 H(18) S(1) 2.987 ? . 2_556 H(18) S(3) 3.148 ? . 2_556 H(18) C(38) 3.397 ? . 1_455 H(18) H(29) 2.717 ? . 1_455 H(19) S(2) 3.043 ? . 2_556 H(19) C(14) 3.267 ? . 1_455 H(19) C(15) 2.857 ? . 1_455 H(19) C(16) 3.373 ? . 1_455 H(19) H(9) 3.454 ? . 1_455 H(19) H(10) 2.786 ? . 1_455 H(19) H(29) 3.180 ? . 1_455 H(20) C(16) 3.368 ? . 1_455 H(20) C(33) 3.377 ? . 2_567 H(20) H(11) 3.024 ? . 1_455 H(20) H(22) 2.557 ? . 2_567 H(20) H(23) 3.343 ? . 2_567 H(21) O(7) 3.563 ? . 2_567 H(21) C(3) 3.570 ? . 1_565 H(21) C(4) 3.175 ? . 2_567 H(21) C(5) 3.198 ? . 2_567 H(21) C(21) 3.356 ? . 1_455 H(21) C(22) 3.117 ? . 1_455 H(21) H(1) 3.462 ? . 1_565 H(21) H(2) 2.776 ? . 1_565 H(21) H(3) 2.687 ? . 2_567 H(21) H(4) 2.746 ? . 2_567 H(21) H(14) 3.071 ? . 1_455 H(21) H(15) 2.632 ? . 1_455 H(22) O(5) 2.979 ? . 2_567 H(22) O(7) 3.096 ? . 2_567 H(22) C(4) 3.380 ? . 2_567 H(22) C(5) 2.810 ? . 2_567 H(22) C(6) 3.366 ? . 2_567 H(22) C(16) 3.564 ? . 2_667 H(22) C(29) 3.108 ? . 2_567 H(22) C(30) 3.323 ? . 2_567 H(22) H(2) 3.534 ? . 1_565 H(22) H(3) 3.549 ? . 2_567 H(22) H(4) 2.587 ? . 2_567 H(22) H(12) 3.494 ? . 2_667 H(22) H(11) 2.941 ? . 2_667 H(22) H(20) 2.557 ? . 2_567 H(23) Cl(1) 2.928 ? . 2_667 H(23) O(5) 3.137 ? . 2_567 H(23) C(17) 3.596 ? . 2_667 H(23) C(29) 3.234 ? . 2_567 H(23) C(30) 3.039 ? . 2_567 H(23) H(12) 3.212 ? . 2_667 H(23) H(20) 3.343 ? . 2_567 H(24) Cl(1) 3.419 ? . 2_667 H(24) O(8) 3.218 ? . 2_667 H(24) C(22) 3.059 ? . 2_667 H(24) C(23) 2.960 ? . 2_667 H(24) C(31) 3.449 ? . 2_567 H(24) C(32) 3.497 ? . 2_567 H(24) C(37) 3.467 ? . 2_667 H(24) H(15) 2.536 ? . 2_667 H(24) H(16) 2.343 ? . 2_667 H(24) H(25) 3.185 ? . 2_667 H(24) H(26) 3.436 ? . 2_667 H(25) Mo(2) 3.463 ? . 2_667 H(25) S(4) 3.569 ? . 2_667 H(25) O(4) 2.897 ? . 2_667 H(25) O(6) 2.492 ? . 2_667 H(25) O(7) 3.303 ? . 2_667 H(25) C(19) 3.341 ? . 2_667 H(25) C(24) 3.027 ? . 2_667 H(25) C(35) 3.337 ? . 2_667 H(25) C(36) 3.007 ? . 2_667 H(25) H(24) 3.185 ? . 2_667 H(26) O(6) 3.204 ? . 2_667 H(26) C(35) 3.290 ? . 2_667 H(26) C(36) 3.094 ? . 2_667 H(26) C(39) 2.903 ? . 2_657 H(26) H(24) 3.436 ? . 2_667 H(27) Cl(3) 3.315 ? . . H(27) C(19) 3.326 ? . 2_667 H(27) C(24) 3.413 ? . 2_667 H(27) C(39) 3.025 ? . 2_657 H(28) Mo(1) 3.240 ? . . H(28) S(3) 3.093 ? . . H(28) O(2) 2.730 ? . . H(28) O(3) 2.820 ? . . H(28) C(7) 3.457 ? . . H(28) C(11) 3.276 ? . . H(28) C(12) 2.855 ? . . H(28) C(13) 3.177 ? . . H(28) C(18) 3.019 ? . . H(28) H(8) 3.411 ? . . H(28) H(9) 3.470 ? . 2_656 H(29) C(13) 3.140 ? . . H(29) C(14) 3.561 ? . . H(29) C(18) 3.198 ? . . H(29) C(26) 3.306 ? . 1_655 H(29) C(27) 2.723 ? . 1_655 H(29) C(28) 2.997 ? . 1_655 H(29) H(18) 2.717 ? . 1_655 H(29) H(19) 3.180 ? . 1_655 #============================================================================== data_______101024Momp_CoCl2_CH2C _database_code_depnum_ccdc_archive 'CCDC 823176' #TrackingRef '- Revised_CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C38.50 H33 Cl3 Co Mo2 O8 S6 ' _chemical_formula_moiety 'C38.50 H33 Cl3 Co Mo2 O8 S6 ' _chemical_formula_weight 1173.21 _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 11.356(2) _cell_length_b 13.024(2) _cell_length_c 14.982(3) _cell_angle_alpha 96.542(3) _cell_angle_beta 106.062(3) _cell_angle_gamma 95.802(3) _cell_volume 2095.0(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5432 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 163.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.860 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1172.00 _exptl_absorpt_coefficient_mu 1.522 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.927 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 14583 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.950 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 11 _diffrn_ambient_temperature 163 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 9140 _reflns_number_gt 7290 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.1418 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9140 _refine_ls_number_parameters 533 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0745P)^2^+5.9561P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0030 _refine_diff_density_max 2.34 _refine_diff_density_min -2.28 _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) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; Mo Mo -1.683 0.686 ; 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 Mo(1) Mo 0.82856(4) 0.10739(3) 0.18523(3) 0.01865(12) Uani 1.00 1 d . . . Mo(2) Mo 0.66880(4) 0.53040(3) 0.28108(3) 0.01652(11) Uani 1.00 1 d . . . Co(1) Co 0.82735(6) 0.33039(5) 0.31749(5) 0.01638(14) Uani 1.00 1 d . . . Cl(1) Cl 1.05418(17) 0.28078(13) -0.02562(13) 0.0454(4) Uani 1.00 1 d . . . Cl(2) Cl 1.1816(2) 0.37644(17) 0.16674(13) 0.0570(5) Uani 1.00 1 d . . . Cl(3) Cl 0.9981(4) 0.9506(6) 0.4113(3) 0.194(3) Uani 1.00 1 d . . . S(1) S 0.71629(16) -0.04416(10) 0.20311(10) 0.0301(3) Uani 1.00 1 d . . . S(2) S 0.68108(13) 0.10985(10) 0.04341(9) 0.0236(2) Uani 1.00 1 d . . . S(3) S 0.92412(13) 0.00405(10) 0.09480(9) 0.0231(2) Uani 1.00 1 d . . . S(4) S 0.76331(13) 0.68751(10) 0.25626(11) 0.0272(3) Uani 1.00 1 d . . . S(5) S 0.55771(13) 0.49650(10) 0.12447(9) 0.0218(2) Uani 1.00 1 d . . . S(6) S 0.50462(12) 0.62009(10) 0.29858(9) 0.0211(2) Uani 1.00 1 d . . . O(1) O 0.7911(3) 0.1609(2) 0.3082(2) 0.0200(7) Uani 1.00 1 d . . . O(2) O 0.8406(3) 0.2673(2) 0.1860(2) 0.0173(7) Uani 1.00 1 d . . . O(3) O 1.0071(3) 0.1381(2) 0.2650(2) 0.0261(8) Uani 1.00 1 d . . . O(4) O 0.8483(3) 0.4976(2) 0.3104(2) 0.0180(7) Uani 1.00 1 d . . . O(5) O 0.6470(3) 0.3691(2) 0.2643(2) 0.0166(6) Uani 1.00 1 d . . . O(6) O 0.6866(3) 0.5293(2) 0.4187(2) 0.0214(7) Uani 1.00 1 d . . . O(7) O 0.8124(3) 0.3752(2) 0.4514(2) 0.0246(8) Uani 1.00 1 d . . . O(8) O 1.0117(3) 0.3108(2) 0.3734(2) 0.0231(7) Uani 1.00 1 d . . . C(1) C 0.6882(5) -0.0059(4) 0.3106(3) 0.0236(11) Uani 1.00 1 d . . . C(2) C 0.6293(5) -0.0748(4) 0.3541(4) 0.0278(12) Uani 1.00 1 d . . . C(3) C 0.6204(5) -0.0433(4) 0.4421(4) 0.0270(11) Uani 1.00 1 d . . . C(4) C 0.6676(5) 0.0576(4) 0.4872(4) 0.0269(11) Uani 1.00 1 d . . . C(5) C 0.7262(5) 0.1283(4) 0.4440(3) 0.0232(10) Uani 1.00 1 d . . . C(6) C 0.7354(4) 0.0966(3) 0.3545(3) 0.0194(10) Uani 1.00 1 d . . . C(7) C 0.7220(5) 0.2373(4) 0.0255(3) 0.0225(10) Uani 1.00 1 d . . . C(8) C 0.6793(5) 0.2732(4) -0.0605(3) 0.0256(11) Uani 1.00 1 d . . . C(9) C 0.7183(5) 0.3742(4) -0.0690(4) 0.0310(12) Uani 1.00 1 d . . . C(10) C 0.8000(5) 0.4401(4) 0.0080(4) 0.0289(12) Uani 1.00 1 d . . . C(11) C 0.8417(5) 0.4064(4) 0.0935(3) 0.0243(11) Uani 1.00 1 d . . . C(12) C 0.8008(4) 0.3043(4) 0.1019(3) 0.0195(10) Uani 1.00 1 d . . . C(13) C 1.0731(5) 0.0115(3) 0.1714(3) 0.0217(10) Uani 1.00 1 d . . . C(14) C 1.1637(5) -0.0469(4) 0.1553(4) 0.0258(11) Uani 1.00 1 d . . . C(15) C 1.2805(5) -0.0288(4) 0.2199(4) 0.0276(11) Uani 1.00 1 d . . . C(16) C 1.3077(5) 0.0478(4) 0.2979(4) 0.0284(12) Uani 1.00 1 d . . . C(17) C 1.2178(5) 0.1055(4) 0.3153(3) 0.0265(11) Uani 1.00 1 d . . . C(18) C 1.0996(5) 0.0870(3) 0.2529(3) 0.0203(10) Uani 1.00 1 d . . . C(19) C 0.9156(5) 0.6611(4) 0.2748(3) 0.0241(11) Uani 1.00 1 d . . . C(20) C 1.0096(5) 0.7329(4) 0.2629(4) 0.0334(13) Uani 1.00 1 d . . . C(21) C 1.1274(5) 0.7079(5) 0.2786(4) 0.0375(15) Uani 1.00 1 d . . . C(22) C 1.1540(5) 0.6127(4) 0.3063(4) 0.0304(12) Uani 1.00 1 d . . . C(23) C 1.0630(5) 0.5421(4) 0.3195(3) 0.0229(10) Uani 1.00 1 d . . . C(24) C 0.9435(4) 0.5656(3) 0.3030(3) 0.0191(10) Uani 1.00 1 d . . . C(25) C 0.5013(4) 0.3647(4) 0.1151(3) 0.0201(10) Uani 1.00 1 d . . . C(26) C 0.4092(5) 0.3106(4) 0.0377(3) 0.0277(11) Uani 1.00 1 d . . . C(27) C 0.3712(5) 0.2067(4) 0.0347(4) 0.0301(12) Uani 1.00 1 d . . . C(28) C 0.4223(5) 0.1556(4) 0.1103(4) 0.0291(12) Uani 1.00 1 d . . . C(29) C 0.5135(5) 0.2085(4) 0.1877(3) 0.0231(10) Uani 1.00 1 d . . . C(30) C 0.5557(4) 0.3128(3) 0.1906(3) 0.0173(9) Uani 1.00 1 d . . . C(31) C 0.5337(4) 0.6370(3) 0.4208(3) 0.0202(10) Uani 1.00 1 d . . . C(32) C 0.4676(4) 0.6957(4) 0.4691(3) 0.0230(10) Uani 1.00 1 d . . . C(33) C 0.4935(5) 0.6991(4) 0.5644(4) 0.0258(11) Uani 1.00 1 d . . . C(34) C 0.5852(5) 0.6452(4) 0.6131(3) 0.0263(11) Uani 1.00 1 d . . . C(35) C 0.6507(4) 0.5879(4) 0.5660(3) 0.0219(10) Uani 1.00 1 d . . . C(36) C 0.6242(4) 0.5841(3) 0.4688(3) 0.0193(10) Uani 1.00 1 d . . . C(37) C 1.0635(7) 0.3033(6) 0.4723(4) 0.0449(16) Uani 1.00 1 d . . . C(38) C 1.1066(6) 0.2605(5) 0.0915(4) 0.0405(15) Uani 1.00 1 d . . . C(39) C 1.0390(11) 1.0410(9) 0.4829(8) 0.029(2) Uani 0.50 1 d P . . H(1) H 0.5952 -0.1434 0.3228 0.033 Uiso 1.00 1 c R . . H(2) H 0.5817 -0.0908 0.4725 0.032 Uiso 1.00 1 c R . . H(3) H 0.6600 0.0789 0.5479 0.032 Uiso 1.00 1 c R . . H(4) H 0.7593 0.1971 0.4754 0.028 Uiso 1.00 1 c R . . H(5) H 0.6236 0.2282 -0.1128 0.031 Uiso 1.00 1 c R . . H(6) H 0.6895 0.3991 -0.1273 0.037 Uiso 1.00 1 c R . . H(7) H 0.8273 0.5094 0.0012 0.035 Uiso 1.00 1 c R . . H(8) H 0.8970 0.4517 0.1457 0.029 Uiso 1.00 1 c R . . H(9) H 1.1457 -0.0981 0.1012 0.031 Uiso 1.00 1 c R . . H(10) H 1.3424 -0.0692 0.2107 0.033 Uiso 1.00 1 c R . . H(11) H 1.3891 0.0611 0.3400 0.034 Uiso 1.00 1 c R . . H(12) H 1.2371 0.1569 0.3694 0.032 Uiso 1.00 1 c R . . H(13) H 0.9916 0.7982 0.2441 0.040 Uiso 1.00 1 c R . . H(14) H 1.1909 0.7559 0.2704 0.045 Uiso 1.00 1 c R . . H(15) H 1.2357 0.5958 0.3164 0.036 Uiso 1.00 1 c R . . H(16) H 1.0825 0.4778 0.3398 0.027 Uiso 1.00 1 c R . . H(17) H 0.3725 0.3456 -0.0131 0.033 Uiso 1.00 1 c R . . H(18) H 0.3099 0.1693 -0.0191 0.036 Uiso 1.00 1 c R . . H(19) H 0.3941 0.0840 0.1084 0.035 Uiso 1.00 1 c R . . H(20) H 0.5475 0.1734 0.2391 0.028 Uiso 1.00 1 c R . . H(21) H 0.4056 0.7328 0.4361 0.028 Uiso 1.00 1 c R . . H(22) H 0.4488 0.7384 0.5976 0.031 Uiso 1.00 1 c R . . H(23) H 0.6024 0.6482 0.6792 0.032 Uiso 1.00 1 c R . . H(24) H 0.7131 0.5514 0.5991 0.026 Uiso 1.00 1 c R . . H(25) H 1.0972 0.3731 0.5074 0.054 Uiso 1.00 1 c R . . H(26) H 1.1298 0.2594 0.4797 0.054 Uiso 1.00 1 c R . . H(27) H 0.9985 0.2722 0.4965 0.054 Uiso 1.00 1 c R . . H(28) H 1.1647 0.2081 0.0965 0.049 Uiso 1.00 1 c R . . H(29) H 1.0355 0.2321 0.1116 0.049 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 Mo(1) 0.0250(2) 0.0147(2) 0.0187(2) 0.00509(17) 0.00983(18) 0.00146(16) Mo(2) 0.0169(2) 0.0141(2) 0.0181(2) 0.00330(15) 0.00512(17) -0.00025(16) Co(1) 0.0189(3) 0.0144(3) 0.0161(3) 0.0042(2) 0.0054(2) 0.0007(2) Cl(1) 0.0457(9) 0.0350(8) 0.0467(9) 0.0017(7) 0.0029(7) -0.0006(7) Cl(2) 0.0682(13) 0.0689(12) 0.0311(8) 0.0166(10) 0.0080(8) 0.0057(8) Cl(3) 0.121(3) 0.403(9) 0.112(3) 0.131(4) 0.053(2) 0.134(4) S(1) 0.0507(9) 0.0154(6) 0.0275(7) -0.0010(5) 0.0205(6) -0.0008(5) S(2) 0.0254(6) 0.0210(6) 0.0234(6) 0.0026(5) 0.0080(5) -0.0018(5) S(3) 0.0260(7) 0.0214(6) 0.0232(6) 0.0056(5) 0.0105(5) -0.0024(5) S(4) 0.0251(7) 0.0157(6) 0.0421(8) 0.0042(5) 0.0097(6) 0.0082(5) S(5) 0.0251(6) 0.0221(6) 0.0178(5) 0.0041(5) 0.0052(5) 0.0036(4) S(6) 0.0209(6) 0.0236(6) 0.0192(6) 0.0084(4) 0.0050(5) 0.0020(4) O(1) 0.0283(19) 0.0152(16) 0.0216(17) 0.0030(14) 0.0158(15) 0.0017(13) O(2) 0.0246(18) 0.0163(16) 0.0143(16) 0.0059(13) 0.0096(14) 0.0029(13) O(3) 0.029(2) 0.0250(19) 0.0250(19) 0.0112(16) 0.0089(17) -0.0015(15) O(4) 0.0145(17) 0.0157(16) 0.0250(18) 0.0034(13) 0.0076(14) 0.0023(13) O(5) 0.0160(17) 0.0138(15) 0.0177(16) 0.0006(12) 0.0032(13) -0.0018(13) O(6) 0.0210(19) 0.0220(18) 0.0199(17) 0.0086(14) 0.0042(15) -0.0022(14) O(7) 0.037(2) 0.0243(19) 0.0144(17) 0.0099(16) 0.0092(16) 0.0004(14) O(8) 0.0211(19) 0.0209(18) 0.0267(19) 0.0053(14) 0.0052(15) 0.0025(15) C(1) 0.030(2) 0.018(2) 0.027(2) 0.001(2) 0.013(2) 0.006(2) C(2) 0.033(3) 0.019(2) 0.033(3) 0.001(2) 0.013(2) 0.005(2) C(3) 0.027(2) 0.027(2) 0.035(3) 0.006(2) 0.018(2) 0.011(2) C(4) 0.035(3) 0.026(2) 0.027(2) 0.011(2) 0.016(2) 0.011(2) C(5) 0.023(2) 0.021(2) 0.028(2) 0.006(2) 0.011(2) 0.003(2) C(6) 0.021(2) 0.015(2) 0.025(2) 0.0048(19) 0.011(2) 0.0056(19) C(7) 0.021(2) 0.025(2) 0.023(2) 0.010(2) 0.006(2) 0.003(2) C(8) 0.021(2) 0.033(2) 0.021(2) 0.010(2) 0.003(2) 0.002(2) C(9) 0.039(3) 0.034(3) 0.022(2) 0.015(2) 0.009(2) 0.009(2) C(10) 0.040(3) 0.021(2) 0.030(2) 0.011(2) 0.014(2) 0.009(2) C(11) 0.036(3) 0.019(2) 0.021(2) 0.005(2) 0.012(2) 0.002(2) C(12) 0.022(2) 0.025(2) 0.018(2) 0.012(2) 0.010(2) 0.007(2) C(13) 0.027(2) 0.016(2) 0.024(2) 0.006(2) 0.009(2) 0.004(2) C(14) 0.033(3) 0.018(2) 0.031(2) 0.007(2) 0.017(2) 0.000(2) C(15) 0.029(3) 0.027(2) 0.034(3) 0.008(2) 0.019(2) 0.005(2) C(16) 0.029(3) 0.031(2) 0.028(2) 0.008(2) 0.010(2) 0.008(2) C(17) 0.030(3) 0.029(2) 0.020(2) 0.008(2) 0.006(2) 0.002(2) C(18) 0.028(2) 0.015(2) 0.021(2) 0.0085(19) 0.011(2) 0.0022(19) C(19) 0.022(2) 0.018(2) 0.029(2) -0.002(2) 0.004(2) 0.003(2) C(20) 0.029(3) 0.023(2) 0.050(3) -0.001(2) 0.013(2) 0.011(2) C(21) 0.029(3) 0.037(3) 0.046(3) -0.013(2) 0.014(2) 0.010(2) C(22) 0.019(2) 0.036(3) 0.036(3) -0.003(2) 0.010(2) 0.007(2) C(23) 0.023(2) 0.022(2) 0.023(2) 0.004(2) 0.005(2) 0.004(2) C(24) 0.016(2) 0.020(2) 0.019(2) -0.0013(19) 0.0027(19) 0.0011(19) C(25) 0.018(2) 0.025(2) 0.016(2) 0.0024(19) 0.0039(19) -0.0001(19) C(26) 0.025(2) 0.039(3) 0.016(2) 0.000(2) 0.005(2) -0.001(2) C(27) 0.025(2) 0.038(3) 0.022(2) -0.006(2) 0.007(2) -0.008(2) C(28) 0.027(3) 0.020(2) 0.035(3) -0.007(2) 0.009(2) -0.008(2) C(29) 0.025(2) 0.021(2) 0.025(2) 0.000(2) 0.011(2) -0.001(2) C(30) 0.012(2) 0.021(2) 0.017(2) 0.0022(18) 0.0026(18) -0.0014(18) C(31) 0.020(2) 0.016(2) 0.023(2) 0.0029(19) 0.007(2) -0.0059(19) C(32) 0.015(2) 0.023(2) 0.028(2) 0.0025(19) 0.003(2) -0.002(2) C(33) 0.022(2) 0.024(2) 0.031(2) 0.002(2) 0.011(2) -0.005(2) C(34) 0.022(2) 0.037(3) 0.019(2) 0.002(2) 0.005(2) 0.004(2) C(35) 0.021(2) 0.023(2) 0.019(2) 0.002(2) 0.002(2) -0.000(2) C(36) 0.020(2) 0.017(2) 0.020(2) 0.0036(19) 0.005(2) -0.0007(19) C(37) 0.044(4) 0.058(4) 0.028(3) 0.012(3) 0.004(2) 0.001(3) C(38) 0.038(3) 0.045(3) 0.050(4) 0.013(2) 0.024(3) 0.020(3) C(39) 0.033(6) 0.032(6) 0.024(5) 0.001(4) 0.011(5) 0.010(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _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 Mo(1) S(1) 2.3224(15) yes . . Mo(1) S(2) 2.3190(12) yes . . Mo(1) S(3) 2.3490(15) yes . . Mo(1) O(1) 2.065(4) yes . . Mo(1) O(2) 2.072(3) yes . . Mo(1) O(3) 2.021(3) yes . . Mo(2) S(4) 2.3297(14) yes . . Mo(2) S(5) 2.3033(12) yes . . Mo(2) S(6) 2.3559(15) yes . . Mo(2) O(4) 2.063(3) yes . . Mo(2) O(5) 2.068(3) yes . . Mo(2) O(6) 2.017(3) yes . . Co(1) O(1) 2.185(3) yes . . Co(1) O(2) 2.096(3) yes . . Co(1) O(4) 2.184(3) yes . . Co(1) O(5) 2.117(3) yes . . Co(1) O(7) 2.083(3) yes . . Co(1) O(8) 2.083(3) yes . . Cl(1) C(38) 1.750(7) yes . . Cl(2) C(38) 1.760(6) yes . . Cl(3) C(39) 1.442(12) yes . . Cl(3) C(39) 1.744(14) yes . 2_776 S(1) C(1) 1.755(6) yes . . S(2) C(7) 1.749(5) yes . . S(3) C(13) 1.748(5) yes . . S(4) C(19) 1.750(6) yes . . S(5) C(25) 1.746(5) yes . . S(6) C(31) 1.752(5) yes . . O(1) C(6) 1.361(7) yes . . O(2) C(12) 1.375(6) yes . . O(3) C(18) 1.341(7) yes . . O(4) C(24) 1.364(6) yes . . O(5) C(30) 1.363(4) yes . . O(6) C(36) 1.360(7) yes . . O(8) C(37) 1.454(7) yes . . C(1) C(2) 1.388(8) yes . . C(1) C(6) 1.401(6) yes . . C(2) C(3) 1.370(8) yes . . C(3) C(4) 1.388(7) yes . . C(4) C(5) 1.400(8) yes . . C(5) C(6) 1.393(8) yes . . C(7) C(8) 1.397(7) yes . . C(7) C(12) 1.386(6) yes . . C(8) C(9) 1.377(8) yes . . C(9) C(10) 1.396(7) yes . . C(10) C(11) 1.376(8) yes . . C(11) C(12) 1.395(7) yes . . C(13) C(14) 1.395(8) yes . . C(13) C(18) 1.419(6) yes . . C(14) C(15) 1.388(7) yes . . C(15) C(16) 1.388(7) yes . . C(16) C(17) 1.390(9) yes . . C(17) C(18) 1.387(7) yes . . C(19) C(20) 1.411(8) yes . . C(19) C(24) 1.397(7) yes . . C(20) C(21) 1.372(9) yes . . C(21) C(22) 1.388(9) yes . . C(22) C(23) 1.384(8) yes . . C(23) C(24) 1.382(7) yes . . C(25) C(26) 1.389(6) yes . . C(25) C(30) 1.411(7) yes . . C(26) C(27) 1.369(8) yes . . C(27) C(28) 1.396(8) yes . . C(28) C(29) 1.379(6) yes . . C(29) C(30) 1.386(7) yes . . C(31) C(32) 1.401(8) yes . . C(31) C(36) 1.376(7) yes . . C(32) C(33) 1.371(8) yes . . C(33) C(34) 1.398(8) yes . . C(34) C(35) 1.375(8) yes . . C(35) C(36) 1.398(7) yes . . C(39) C(39) 1.540(19) yes . 2_776 C(2) H(1) 0.95 no . . C(3) H(2) 0.95 no . . C(4) H(3) 0.95 no . . C(5) H(4) 0.95 no . . C(8) H(5) 0.95 no . . C(9) H(6) 0.95 no . . C(10) H(7) 0.95 no . . C(11) H(8) 0.95 no . . C(14) H(9) 0.95 no . . C(15) H(10) 0.95 no . . C(16) H(11) 0.95 no . . C(17) H(12) 0.95 no . . C(20) H(13) 0.95 no . . C(21) H(14) 0.95 no . . C(22) H(15) 0.95 no . . C(23) H(16) 0.95 no . . C(26) H(17) 0.95 no . . C(27) H(18) 0.95 no . . C(28) H(19) 0.95 no . . C(29) H(20) 0.95 no . . C(32) H(21) 0.95 no . . C(33) H(22) 0.95 no . . C(34) H(23) 0.95 no . . C(35) H(24) 0.95 no . . C(37) H(25) 0.98 no . . C(37) H(26) 0.98 no . . C(37) H(27) 0.98 no . . C(38) H(28) 0.99 no . . C(38) H(29) 0.99 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) Mo(1) S(2) 89.27(5) yes . . . S(1) Mo(1) S(3) 88.62(5) yes . . . S(1) Mo(1) O(1) 81.13(10) yes . . . S(1) Mo(1) O(2) 147.38(12) yes . . . S(1) Mo(1) O(3) 116.18(12) yes . . . S(2) Mo(1) S(3) 84.99(5) yes . . . S(2) Mo(1) O(1) 118.65(10) yes . . . S(2) Mo(1) O(2) 80.97(9) yes . . . S(2) Mo(1) O(3) 149.11(13) yes . . . S(3) Mo(1) O(1) 153.83(10) yes . . . S(3) Mo(1) O(2) 121.06(11) yes . . . S(3) Mo(1) O(3) 78.81(12) yes . . . O(1) Mo(1) O(2) 76.62(14) yes . . . O(1) Mo(1) O(3) 84.21(16) yes . . . O(2) Mo(1) O(3) 85.12(14) yes . . . S(4) Mo(2) S(5) 89.80(5) yes . . . S(4) Mo(2) S(6) 87.19(5) yes . . . S(4) Mo(2) O(4) 81.23(10) yes . . . S(4) Mo(2) O(5) 150.00(11) yes . . . S(4) Mo(2) O(6) 111.10(10) yes . . . S(5) Mo(2) S(6) 84.78(5) yes . . . S(5) Mo(2) O(4) 114.80(11) yes . . . S(5) Mo(2) O(5) 81.19(9) yes . . . S(5) Mo(2) O(6) 152.70(11) yes . . . S(6) Mo(2) O(4) 157.00(9) yes . . . S(6) Mo(2) O(5) 120.05(10) yes . . . S(6) Mo(2) O(6) 79.15(11) yes . . . O(4) Mo(2) O(5) 76.87(13) yes . . . O(4) Mo(2) O(6) 86.55(15) yes . . . O(5) Mo(2) O(6) 87.91(13) yes . . . O(1) Co(1) O(2) 73.56(14) yes . . . O(1) Co(1) O(4) 173.32(12) yes . . . O(1) Co(1) O(5) 101.94(13) yes . . . O(1) Co(1) O(7) 99.80(15) yes . . . O(1) Co(1) O(8) 84.65(14) yes . . . O(2) Co(1) O(4) 101.89(14) yes . . . O(2) Co(1) O(5) 94.83(13) yes . . . O(2) Co(1) O(7) 173.31(14) yes . . . O(2) Co(1) O(8) 87.64(14) yes . . . O(4) Co(1) O(5) 73.28(12) yes . . . O(4) Co(1) O(7) 84.79(14) yes . . . O(4) Co(1) O(8) 100.20(13) yes . . . O(5) Co(1) O(7) 87.28(15) yes . . . O(5) Co(1) O(8) 173.37(13) yes . . . O(7) Co(1) O(8) 90.96(15) yes . . . C(39) Cl(3) C(39) 56.8(7) yes . . 2_776 Mo(1) S(1) C(1) 101.24(17) yes . . . Mo(1) S(2) C(7) 99.60(16) yes . . . Mo(1) S(3) C(13) 101.98(19) yes . . . Mo(2) S(4) C(19) 100.52(19) yes . . . Mo(2) S(5) C(25) 100.29(17) yes . . . Mo(2) S(6) C(31) 101.08(19) yes . . . Mo(1) O(1) Co(1) 103.03(17) yes . . . Mo(1) O(1) C(6) 122.2(2) yes . . . Co(1) O(1) C(6) 133.7(3) yes . . . Mo(1) O(2) Co(1) 105.92(16) yes . . . Mo(1) O(2) C(12) 118.5(2) yes . . . Co(1) O(2) C(12) 127.9(3) yes . . . Mo(1) O(3) C(18) 126.0(2) yes . . . Mo(2) O(4) Co(1) 103.01(14) yes . . . Mo(2) O(4) C(24) 122.7(3) yes . . . Co(1) O(4) C(24) 132.6(3) yes . . . Mo(2) O(5) Co(1) 105.18(13) yes . . . Mo(2) O(5) C(30) 119.9(3) yes . . . Co(1) O(5) C(30) 125.5(3) yes . . . Mo(2) O(6) C(36) 125.0(3) yes . . . Co(1) O(8) C(37) 121.7(4) yes . . . S(1) C(1) C(2) 122.3(3) yes . . . S(1) C(1) C(6) 116.8(4) yes . . . C(2) C(1) C(6) 120.8(5) yes . . . C(1) C(2) C(3) 119.8(4) yes . . . C(2) C(3) C(4) 120.3(5) yes . . . C(3) C(4) C(5) 120.7(5) yes . . . C(4) C(5) C(6) 119.1(4) yes . . . O(1) C(6) C(1) 118.2(5) yes . . . O(1) C(6) C(5) 122.4(4) yes . . . C(1) C(6) C(5) 119.3(5) yes . . . S(2) C(7) C(8) 123.3(3) yes . . . S(2) C(7) C(12) 116.9(4) yes . . . C(8) C(7) C(12) 119.8(5) yes . . . C(7) C(8) C(9) 119.5(4) yes . . . C(8) C(9) C(10) 120.1(5) yes . . . C(9) C(10) C(11) 121.1(5) yes . . . C(10) C(11) C(12) 118.5(4) yes . . . O(2) C(12) C(7) 118.7(4) yes . . . O(2) C(12) C(11) 120.4(3) yes . . . C(7) C(12) C(11) 120.9(4) yes . . . S(3) C(13) C(14) 125.0(3) yes . . . S(3) C(13) C(18) 114.4(4) yes . . . C(14) C(13) C(18) 120.6(4) yes . . . C(13) C(14) C(15) 118.8(4) yes . . . C(14) C(15) C(16) 120.6(5) yes . . . C(15) C(16) C(17) 121.1(5) yes . . . C(16) C(17) C(18) 119.3(4) yes . . . O(3) C(18) C(13) 117.3(4) yes . . . O(3) C(18) C(17) 123.2(4) yes . . . C(13) C(18) C(17) 119.5(5) yes . . . S(4) C(19) C(20) 122.2(4) yes . . . S(4) C(19) C(24) 118.1(4) yes . . . C(20) C(19) C(24) 119.7(5) yes . . . C(19) C(20) C(21) 119.5(5) yes . . . C(20) C(21) C(22) 120.3(6) yes . . . C(21) C(22) C(23) 120.7(5) yes . . . C(22) C(23) C(24) 119.8(5) yes . . . O(4) C(24) C(19) 117.3(4) yes . . . O(4) C(24) C(23) 122.7(4) yes . . . C(19) C(24) C(23) 120.0(5) yes . . . S(5) C(25) C(26) 123.3(4) yes . . . S(5) C(25) C(30) 116.6(3) yes . . . C(26) C(25) C(30) 120.0(4) yes . . . C(25) C(26) C(27) 120.0(5) yes . . . C(26) C(27) C(28) 120.2(4) yes . . . C(27) C(28) C(29) 120.4(5) yes . . . C(28) C(29) C(30) 120.1(5) yes . . . O(5) C(30) C(25) 117.7(4) yes . . . O(5) C(30) C(29) 123.0(4) yes . . . C(25) C(30) C(29) 119.2(4) yes . . . S(6) C(31) C(32) 124.0(3) yes . . . S(6) C(31) C(36) 115.6(4) yes . . . C(32) C(31) C(36) 120.3(5) yes . . . C(31) C(32) C(33) 119.2(5) yes . . . C(32) C(33) C(34) 120.5(5) yes . . . C(33) C(34) C(35) 120.4(5) yes . . . C(34) C(35) C(36) 119.1(4) yes . . . O(6) C(36) C(31) 117.9(4) yes . . . O(6) C(36) C(35) 121.7(4) yes . . . C(31) C(36) C(35) 120.4(5) yes . . . Cl(1) C(38) Cl(2) 111.9(4) yes . . . Cl(3) C(39) Cl(3) 123.2(9) yes . . 2_776 Cl(3) C(39) C(39) 71.5(7) yes . . 2_776 Cl(3) C(39) C(39) 51.6(6) yes 2_776 . 2_776 C(1) C(2) H(1) 120 no . . . C(3) C(2) H(1) 120 no . . . C(2) C(3) H(2) 120 no . . . C(4) C(3) H(2) 120 no . . . C(3) C(4) H(3) 120 no . . . C(5) C(4) H(3) 120 no . . . C(4) C(5) H(4) 120 no . . . C(6) C(5) H(4) 121 no . . . C(7) C(8) H(5) 120 no . . . C(9) C(8) H(5) 120 no . . . C(8) C(9) H(6) 120 no . . . C(10) C(9) H(6) 120 no . . . C(9) C(10) H(7) 119 no . . . C(11) C(10) H(7) 119 no . . . C(10) C(11) H(8) 121 no . . . C(12) C(11) H(8) 121 no . . . C(13) C(14) H(9) 121 no . . . C(15) C(14) H(9) 121 no . . . C(14) C(15) H(10) 120 no . . . C(16) C(15) H(10) 120 no . . . C(15) C(16) H(11) 120 no . . . C(17) C(16) H(11) 120 no . . . C(16) C(17) H(12) 120 no . . . C(18) C(17) H(12) 120 no . . . C(19) C(20) H(13) 120 no . . . C(21) C(20) H(13) 120 no . . . C(20) C(21) H(14) 120 no . . . C(22) C(21) H(14) 120 no . . . C(21) C(22) H(15) 120 no . . . C(23) C(22) H(15) 120 no . . . C(22) C(23) H(16) 120 no . . . C(24) C(23) H(16) 120 no . . . C(25) C(26) H(17) 120 no . . . C(27) C(26) H(17) 120 no . . . C(26) C(27) H(18) 120 no . . . C(28) C(27) H(18) 120 no . . . C(27) C(28) H(19) 120 no . . . C(29) C(28) H(19) 120 no . . . C(28) C(29) H(20) 120 no . . . C(30) C(29) H(20) 120 no . . . C(31) C(32) H(21) 120 no . . . C(33) C(32) H(21) 120 no . . . C(32) C(33) H(22) 120 no . . . C(34) C(33) H(22) 120 no . . . C(33) C(34) H(23) 120 no . . . C(35) C(34) H(23) 120 no . . . C(34) C(35) H(24) 120 no . . . C(36) C(35) H(24) 120 no . . . O(8) C(37) H(25) 110 no . . . O(8) C(37) H(26) 110 no . . . O(8) C(37) H(27) 110 no . . . H(25) C(37) H(26) 110 no . . . H(25) C(37) H(27) 110 no . . . H(26) C(37) H(27) 110 no . . . Cl(1) C(38) H(28) 109 no . . . Cl(1) C(38) H(29) 109 no . . . Cl(2) C(38) H(28) 109 no . . . Cl(2) C(38) H(29) 109 no . . . H(28) C(38) H(29) 108 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) Mo(1) S(2) C(7) 165.9(2) ? . . . . S(2) Mo(1) S(1) C(1) -122.17(19) ? . . . . S(1) Mo(1) S(3) C(13) -107.24(19) ? . . . . S(3) Mo(1) S(1) C(1) 152.83(19) ? . . . . S(1) Mo(1) O(1) Co(1) -162.99(14) ? . . . . S(1) Mo(1) O(1) C(6) 6.5(3) ? . . . . O(1) Mo(1) S(1) C(1) -3.0(2) ? . . . . S(1) Mo(1) O(2) Co(1) 55.7(2) ? . . . . S(1) Mo(1) O(2) C(12) -96.2(4) ? . . . . O(2) Mo(1) S(1) C(1) -50.3(2) ? . . . . S(1) Mo(1) O(3) C(18) 72.1(4) ? . . . . O(3) Mo(1) S(1) C(1) 76.0(2) ? . . . . S(2) Mo(1) S(3) C(13) 163.37(19) ? . . . . S(3) Mo(1) S(2) C(7) -105.4(2) ? . . . . S(2) Mo(1) O(1) Co(1) -78.73(14) ? . . . . S(2) Mo(1) O(1) C(6) 90.8(3) ? . . . . O(1) Mo(1) S(2) C(7) 86.4(2) ? . . . . S(2) Mo(1) O(2) Co(1) 129.88(14) ? . . . . S(2) Mo(1) O(2) C(12) -22.0(3) ? . . . . O(2) Mo(1) S(2) C(7) 17.1(2) ? . . . . S(2) Mo(1) O(3) C(18) -70.5(5) ? . . . . O(3) Mo(1) S(2) C(7) -47.2(3) ? . . . . S(3) Mo(1) O(1) Co(1) 128.90(17) ? . . . . S(3) Mo(1) O(1) C(6) -61.6(4) ? . . . . O(1) Mo(1) S(3) C(13) -40.7(3) ? . . . . S(3) Mo(1) O(2) Co(1) -151.60(9) ? . . . . S(3) Mo(1) O(2) C(12) 56.5(3) ? . . . . O(2) Mo(1) S(3) C(13) 87.1(2) ? . . . . S(3) Mo(1) O(3) C(18) -10.8(4) ? . . . . O(3) Mo(1) S(3) C(13) 9.8(2) ? . . . . O(1) Mo(1) O(2) Co(1) 7.41(14) ? . . . . O(1) Mo(1) O(2) C(12) -144.5(3) ? . . . . O(2) Mo(1) O(1) Co(1) -7.02(13) ? . . . . O(2) Mo(1) O(1) C(6) 162.5(3) ? . . . . O(1) Mo(1) O(3) C(18) 149.2(4) ? . . . . O(3) Mo(1) O(1) Co(1) 79.32(16) ? . . . . O(3) Mo(1) O(1) C(6) -111.2(3) ? . . . . O(2) Mo(1) O(3) C(18) -133.8(4) ? . . . . O(3) Mo(1) O(2) Co(1) -77.78(17) ? . . . . O(3) Mo(1) O(2) C(12) 130.3(3) ? . . . . S(4) Mo(2) S(5) C(25) 166.7(2) ? . . . . S(5) Mo(2) S(4) C(19) -112.40(19) ? . . . . S(4) Mo(2) S(6) C(31) -103.49(17) ? . . . . S(6) Mo(2) S(4) C(19) 162.82(19) ? . . . . S(4) Mo(2) O(4) Co(1) -169.16(14) ? . . . . S(4) Mo(2) O(4) C(24) -2.2(3) ? . . . . O(4) Mo(2) S(4) C(19) 2.8(2) ? . . . . S(4) Mo(2) O(5) Co(1) 54.4(2) ? . . . . S(4) Mo(2) O(5) C(30) -93.8(4) ? . . . . O(5) Mo(2) S(4) C(19) -40.6(2) ? . . . . S(4) Mo(2) O(6) C(36) 73.1(3) ? . . . . O(6) Mo(2) S(4) C(19) 85.6(2) ? . . . . S(5) Mo(2) S(6) C(31) 166.46(17) ? . . . . S(6) Mo(2) S(5) C(25) -106.1(2) ? . . . . S(5) Mo(2) O(4) Co(1) -83.48(15) ? . . . . S(5) Mo(2) O(4) C(24) 83.4(3) ? . . . . O(4) Mo(2) S(5) C(25) 86.5(2) ? . . . . S(5) Mo(2) O(5) Co(1) 128.38(15) ? . . . . S(5) Mo(2) O(5) C(30) -19.8(3) ? . . . . O(5) Mo(2) S(5) C(25) 15.4(2) ? . . . . S(5) Mo(2) O(6) C(36) -64.6(4) ? . . . . O(6) Mo(2) S(5) C(25) -52.2(3) ? . . . . S(6) Mo(2) O(4) Co(1) 130.2(2) ? . . . . S(6) Mo(2) O(4) C(24) -62.9(5) ? . . . . O(4) Mo(2) S(6) C(31) -43.9(3) ? . . . . S(6) Mo(2) O(5) Co(1) -152.92(9) ? . . . . S(6) Mo(2) O(5) C(30) 58.9(4) ? . . . . O(5) Mo(2) S(6) C(31) 89.8(2) ? . . . . S(6) Mo(2) O(6) C(36) -9.6(3) ? . . . . O(6) Mo(2) S(6) C(31) 8.63(19) ? . . . . O(4) Mo(2) O(5) Co(1) 10.21(15) ? . . . . O(4) Mo(2) O(5) C(30) -138.0(4) ? . . . . O(5) Mo(2) O(4) Co(1) -9.80(14) ? . . . . O(5) Mo(2) O(4) C(24) 157.1(3) ? . . . . O(4) Mo(2) O(6) C(36) 152.3(3) ? . . . . O(6) Mo(2) O(4) Co(1) 78.86(15) ? . . . . O(6) Mo(2) O(4) C(24) -114.2(3) ? . . . . O(5) Mo(2) O(6) C(36) -130.7(3) ? . . . . O(6) Mo(2) O(5) Co(1) -76.73(17) ? . . . . O(6) Mo(2) O(5) C(30) 135.1(3) ? . . . . O(1) Co(1) O(2) Mo(1) -7.10(14) ? . . . . O(1) Co(1) O(2) C(12) 141.3(4) ? . . . . O(2) Co(1) O(1) Mo(1) 7.04(13) ? . . . . O(2) Co(1) O(1) C(6) -160.6(4) ? . . . . O(1) Co(1) O(4) Mo(2) 54.7(14) ? . . . . O(1) Co(1) O(4) C(24) -110.3(13) ? . . . . O(4) Co(1) O(1) Mo(1) 54.8(14) ? . . . . O(4) Co(1) O(1) C(6) -112.9(13) ? . . . . O(1) Co(1) O(5) Mo(2) 175.02(15) ? . . . . O(1) Co(1) O(5) C(30) -39.1(4) ? . . . . O(5) Co(1) O(1) Mo(1) 98.60(16) ? . . . . O(5) Co(1) O(1) C(6) -69.1(4) ? . . . . O(7) Co(1) O(1) Mo(1) -172.12(15) ? . . . . O(7) Co(1) O(1) C(6) 20.2(4) ? . . . . O(1) Co(1) O(8) C(37) -83.5(4) ? . . . . O(8) Co(1) O(1) Mo(1) -82.07(17) ? . . . . O(8) Co(1) O(1) C(6) 110.2(4) ? . . . . O(2) Co(1) O(4) Mo(2) 101.26(16) ? . . . . O(2) Co(1) O(4) C(24) -63.8(4) ? . . . . O(4) Co(1) O(2) Mo(1) 177.94(14) ? . . . . O(4) Co(1) O(2) C(12) -33.7(3) ? . . . . O(2) Co(1) O(5) Mo(2) -110.79(16) ? . . . . O(2) Co(1) O(5) C(30) 35.0(4) ? . . . . O(5) Co(1) O(2) Mo(1) -108.15(15) ? . . . . O(5) Co(1) O(2) C(12) 40.2(3) ? . . . . O(7) Co(1) O(2) Mo(1) 0.0(13) ? . . . . O(7) Co(1) O(2) C(12) 148.4(11) ? . . . . O(2) Co(1) O(8) C(37) -157.2(4) ? . . . . O(8) Co(1) O(2) Mo(1) 78.02(16) ? . . . . O(8) Co(1) O(2) C(12) -133.6(3) ? . . . . O(4) Co(1) O(5) Mo(2) -9.80(15) ? . . . . O(4) Co(1) O(5) C(30) 136.0(4) ? . . . . O(5) Co(1) O(4) Mo(2) 9.73(14) ? . . . . O(5) Co(1) O(4) C(24) -155.3(4) ? . . . . O(7) Co(1) O(4) Mo(2) -78.98(17) ? . . . . O(7) Co(1) O(4) C(24) 116.0(4) ? . . . . O(4) Co(1) O(8) C(37) 101.1(4) ? . . . . O(8) Co(1) O(4) Mo(2) -169.02(16) ? . . . . O(8) Co(1) O(4) C(24) 26.0(4) ? . . . . O(7) Co(1) O(5) Mo(2) 75.57(17) ? . . . . O(7) Co(1) O(5) C(30) -138.6(4) ? . . . . O(5) Co(1) O(8) C(37) 90.7(14) ? . . . . O(8) Co(1) O(5) Mo(2) 0.8(14) ? . . . . O(8) Co(1) O(5) C(30) 146.7(12) ? . . . . O(7) Co(1) O(8) C(37) 16.2(4) ? . . . . Mo(1) S(1) C(1) C(2) -175.7(4) ? . . . . Mo(1) S(1) C(1) C(6) 0.2(4) ? . . . . Mo(1) S(2) C(7) C(8) 165.7(5) ? . . . . Mo(1) S(2) C(7) C(12) -14.5(5) ? . . . . Mo(1) S(3) C(13) C(14) 172.2(4) ? . . . . Mo(1) S(3) C(13) C(18) -10.4(4) ? . . . . Mo(2) S(4) C(19) C(20) 176.7(4) ? . . . . Mo(2) S(4) C(19) C(24) -3.7(4) ? . . . . Mo(2) S(5) C(25) C(26) 167.7(5) ? . . . . Mo(2) S(5) C(25) C(30) -13.3(4) ? . . . . Mo(2) S(6) C(31) C(32) 173.8(4) ? . . . . Mo(2) S(6) C(31) C(36) -9.2(4) ? . . . . Mo(1) O(1) C(6) C(1) -8.3(6) ? . . . . Mo(1) O(1) C(6) C(5) 170.3(3) ? . . . . Co(1) O(1) C(6) C(1) 157.5(3) ? . . . . Co(1) O(1) C(6) C(5) -23.9(7) ? . . . . Mo(1) O(2) C(12) C(7) 19.1(6) ? . . . . Mo(1) O(2) C(12) C(11) -159.3(4) ? . . . . Co(1) O(2) C(12) C(7) -125.8(4) ? . . . . Co(1) O(2) C(12) C(11) 55.8(7) ? . . . . Mo(1) O(3) C(18) C(13) 6.8(7) ? . . . . Mo(1) O(3) C(18) C(17) -173.7(4) ? . . . . Mo(2) O(4) C(24) C(19) 0.4(6) ? . . . . Mo(2) O(4) C(24) C(23) -177.7(3) ? . . . . Co(1) O(4) C(24) C(19) 163.0(3) ? . . . . Co(1) O(4) C(24) C(23) -15.1(7) ? . . . . Mo(2) O(5) C(30) C(25) 16.8(6) ? . . . . Mo(2) O(5) C(30) C(29) -162.2(4) ? . . . . Co(1) O(5) C(30) C(25) -124.6(4) ? . . . . Co(1) O(5) C(30) C(29) 56.5(7) ? . . . . Mo(2) O(6) C(36) C(31) 6.2(6) ? . . . . Mo(2) O(6) C(36) C(35) -173.3(3) ? . . . . S(1) C(1) C(2) C(3) 173.8(4) ? . . . . S(1) C(1) C(6) O(1) 4.7(6) ? . . . . S(1) C(1) C(6) C(5) -174.0(4) ? . . . . C(2) C(1) C(6) O(1) -179.3(4) ? . . . . C(2) C(1) C(6) C(5) 2.0(8) ? . . . . C(6) C(1) C(2) C(3) -2.0(8) ? . . . . C(1) C(2) C(3) C(4) 1.4(8) ? . . . . C(2) C(3) C(4) C(5) -0.8(8) ? . . . . C(3) C(4) C(5) C(6) 0.8(8) ? . . . . C(4) C(5) C(6) O(1) -180.0(4) ? . . . . C(4) C(5) C(6) C(1) -1.4(8) ? . . . . S(2) C(7) C(8) C(9) -178.6(5) ? . . . . S(2) C(7) C(12) O(2) -0.5(7) ? . . . . S(2) C(7) C(12) C(11) 177.9(4) ? . . . . C(8) C(7) C(12) O(2) 179.3(5) ? . . . . C(8) C(7) C(12) C(11) -2.3(9) ? . . . . C(12) C(7) C(8) C(9) 1.6(9) ? . . . . C(7) C(8) C(9) C(10) -0.0(10) ? . . . . C(8) C(9) C(10) C(11) -0.9(10) ? . . . . C(9) C(10) C(11) C(12) 0.2(8) ? . . . . C(10) C(11) C(12) O(2) 179.7(5) ? . . . . C(10) C(11) C(12) C(7) 1.3(9) ? . . . . S(3) C(13) C(14) C(15) 176.5(4) ? . . . . S(3) C(13) C(18) O(3) 4.3(6) ? . . . . S(3) C(13) C(18) C(17) -175.2(4) ? . . . . C(14) C(13) C(18) O(3) -178.2(5) ? . . . . C(14) C(13) C(18) C(17) 2.3(8) ? . . . . C(18) C(13) C(14) C(15) -0.8(8) ? . . . . C(13) C(14) C(15) C(16) -1.6(9) ? . . . . C(14) C(15) C(16) C(17) 2.6(9) ? . . . . C(15) C(16) C(17) C(18) -1.0(9) ? . . . . C(16) C(17) C(18) O(3) 179.2(5) ? . . . . C(16) C(17) C(18) C(13) -1.4(8) ? . . . . S(4) C(19) C(20) C(21) 179.9(3) ? . . . . S(4) C(19) C(24) O(4) 2.6(6) ? . . . . S(4) C(19) C(24) C(23) -179.2(4) ? . . . . C(20) C(19) C(24) O(4) -177.8(4) ? . . . . C(20) C(19) C(24) C(23) 0.4(7) ? . . . . C(24) C(19) C(20) C(21) 0.4(7) ? . . . . C(19) C(20) C(21) C(22) -0.2(7) ? . . . . C(20) C(21) C(22) C(23) -0.6(9) ? . . . . C(21) C(22) C(23) C(24) 1.4(8) ? . . . . C(22) C(23) C(24) O(4) 176.9(4) ? . . . . C(22) C(23) C(24) C(19) -1.2(7) ? . . . . S(5) C(25) C(26) C(27) 178.9(5) ? . . . . S(5) C(25) C(30) O(5) 0.1(5) ? . . . . S(5) C(25) C(30) C(29) 179.1(4) ? . . . . C(26) C(25) C(30) O(5) 179.1(5) ? . . . . C(26) C(25) C(30) C(29) -1.9(8) ? . . . . C(30) C(25) C(26) C(27) -0.1(7) ? . . . . C(25) C(26) C(27) C(28) 1.8(10) ? . . . . C(26) C(27) C(28) C(29) -1.6(10) ? . . . . C(27) C(28) C(29) C(30) -0.4(9) ? . . . . C(28) C(29) C(30) O(5) -178.9(5) ? . . . . C(28) C(29) C(30) C(25) 2.1(9) ? . . . . S(6) C(31) C(32) C(33) 176.4(4) ? . . . . S(6) C(31) C(36) O(6) 3.6(6) ? . . . . S(6) C(31) C(36) C(35) -176.8(3) ? . . . . C(32) C(31) C(36) O(6) -179.2(4) ? . . . . C(32) C(31) C(36) C(35) 0.3(7) ? . . . . C(36) C(31) C(32) C(33) -0.5(7) ? . . . . C(31) C(32) C(33) C(34) 0.4(7) ? . . . . C(32) C(33) C(34) C(35) -0.0(7) ? . . . . C(33) C(34) C(35) C(36) -0.1(6) ? . . . . C(34) C(35) C(36) O(6) 179.5(4) ? . . . . C(34) C(35) C(36) C(31) -0.0(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 Cl(1) C(20) 3.405(7) ? . 2_765 Cl(2) C(23) 3.588(6) ? . . Cl(3) O(3) 3.474(8) ? . 1_565 Cl(3) C(1) 3.555(7) ? . 1_565 Cl(3) C(5) 3.600(7) ? . 2_766 Cl(3) C(18) 3.489(8) ? . 1_565 Cl(3) C(20) 3.434(9) ? . . O(3) Cl(3) 3.474(8) ? . 1_545 O(3) C(38) 3.575(9) ? . . O(3) C(39) 3.574(13) ? . 1_545 O(5) C(33) 3.525(7) ? . 2_666 O(6) C(33) 3.511(6) ? . 2_666 O(6) C(34) 3.527(6) ? . 2_666 O(6) C(37) 3.294(7) ? . 2_766 O(7) C(22) 3.526(7) ? . 2_766 O(7) C(23) 3.332(5) ? . 2_766 O(7) C(33) 3.446(7) ? . 2_666 C(1) Cl(3) 3.555(7) ? . 1_545 C(4) C(16) 3.595(8) ? . 2_756 C(5) Cl(3) 3.600(7) ? . 2_766 C(5) C(33) 3.509(8) ? . 2_666 C(15) C(28) 3.556(9) ? . 1_655 C(16) C(4) 3.595(8) ? . 2_756 C(18) Cl(3) 3.489(8) ? . 1_545 C(18) C(38) 3.503(9) ? . . C(20) Cl(1) 3.405(7) ? . 2_765 C(20) Cl(3) 3.434(9) ? . . C(22) O(7) 3.526(7) ? . 2_766 C(23) Cl(2) 3.588(6) ? . . C(23) O(7) 3.332(5) ? . 2_766 C(27) C(38) 3.456(10) ? . 1_455 C(28) C(15) 3.556(9) ? . 1_455 C(31) C(35) 3.482(7) ? . 2_666 C(33) O(5) 3.525(7) ? . 2_666 C(33) O(6) 3.511(6) ? . 2_666 C(33) O(7) 3.446(7) ? . 2_666 C(33) C(5) 3.509(8) ? . 2_666 C(34) O(6) 3.527(6) ? . 2_666 C(34) C(36) 3.492(7) ? . 2_666 C(35) C(31) 3.482(7) ? . 2_666 C(35) C(36) 3.529(7) ? . 2_666 C(36) C(34) 3.492(7) ? . 2_666 C(36) C(35) 3.529(7) ? . 2_666 C(36) C(37) 3.525(9) ? . 2_766 C(37) O(6) 3.294(7) ? . 2_766 C(37) C(36) 3.525(9) ? . 2_766 C(37) C(39) 3.425(14) ? . 1_545 C(38) O(3) 3.575(9) ? . . C(38) C(18) 3.503(9) ? . . C(38) C(27) 3.456(10) ? . 1_655 C(39) O(3) 3.574(13) ? . 1_565 C(39) C(37) 3.425(14) ? . 1_565 Mo(1) H(29) 3.2325 ? . . Mo(2) H(25) 3.5270 ? . 2_766 Cl(1) H(7) 2.8584 ? . 2_765 Cl(1) H(9) 2.9945 ? . 2_755 Cl(1) H(13) 3.1981 ? . 2_765 Cl(1) H(17) 3.5757 ? . 1_655 Cl(1) H(18) 3.3584 ? . 1_655 Cl(2) H(6) 3.323 ? . 2_765 Cl(2) H(7) 3.049 ? . 2_765 Cl(2) H(8) 3.413 ? . . Cl(2) H(15) 3.3148 ? . . Cl(2) H(16) 3.297 ? . . Cl(2) H(23) 2.9406 ? . 2_766 Cl(2) H(24) 3.3643 ? . 2_766 Cl(3) H(13) 2.991 ? . . Cl(3) H(27) 3.353 ? . 2_766 S(1) H(18) 2.9618 ? . 2_655 S(2) H(9) 3.3055 ? . 2_755 S(2) H(19) 3.0750 ? . 2_655 S(3) H(9) 3.2365 ? . 2_755 S(3) H(18) 3.1596 ? . 2_655 S(3) H(28) 3.5918 ? . 2_755 S(3) H(29) 3.0623 ? . . S(4) H(1) 3.2997 ? . 1_565 S(4) H(17) 3.4981 ? . 2_665 S(5) H(6) 3.2490 ? . 2_665 S(5) H(17) 2.9710 ? . 2_665 S(6) H(1) 3.0942 ? . 1_565 S(6) H(6) 2.8500 ? . 2_665 S(6) H(15) 3.1263 ? . 1_455 O(2) H(29) 2.795 ? . . O(3) H(29) 2.803 ? . . O(4) H(25) 2.911 ? . 2_766 O(5) H(22) 3.004 ? . 2_666 O(5) H(23) 3.167 ? . 2_666 O(6) H(25) 2.532 ? . 2_766 O(6) H(26) 3.220 ? . 2_766 O(7) H(16) 3.313 ? . 2_766 O(7) H(22) 3.031 ? . 2_666 O(7) H(25) 3.269 ? . 2_766 O(8) H(24) 3.338 ? . 2_766 C(2) H(10) 3.383 ? . 1_455 C(2) H(11) 3.370 ? . 1_455 C(3) H(2) 3.447 ? . 2_656 C(3) H(3) 3.218 ? . 2_656 C(3) H(11) 3.172 ? . 1_455 C(3) H(11) 3.329 ? . 2_756 C(3) H(12) 3.419 ? . 2_756 C(3) H(21) 3.584 ? . 1_545 C(4) H(2) 3.115 ? . 2_656 C(4) H(11) 3.325 ? . 1_455 C(4) H(11) 3.338 ? . 2_756 C(4) H(21) 3.121 ? . 2_666 C(4) H(22) 3.312 ? . 2_666 C(5) H(21) 3.167 ? . 2_666 C(5) H(22) 2.758 ? . 2_666 C(6) H(22) 3.301 ? . 2_666 C(7) H(9) 3.238 ? . 2_755 C(7) H(29) 3.445 ? . . C(8) H(9) 3.285 ? . 2_755 C(8) H(10) 3.222 ? . 2_755 C(10) H(17) 3.574 ? . 2_665 C(11) H(29) 3.301 ? . . C(12) H(29) 2.887 ? . . C(13) H(13) 3.238 ? . 1_545 C(13) H(28) 3.109 ? . . C(13) H(29) 3.141 ? . . C(14) H(13) 3.303 ? . 1_545 C(14) H(14) 3.247 ? . 1_545 C(14) H(19) 3.262 ? . 1_655 C(14) H(28) 3.532 ? . . C(15) H(3) 3.506 ? . 2_756 C(15) H(5) 3.332 ? . 2_755 C(15) H(14) 3.131 ? . 1_545 C(15) H(19) 2.826 ? . 1_655 C(16) H(2) 3.280 ? . 2_756 C(16) H(3) 2.953 ? . 2_756 C(16) H(19) 3.316 ? . 1_655 C(16) H(20) 3.409 ? . 1_655 C(16) H(22) 3.592 ? . 2_766 C(17) H(2) 3.399 ? . 2_756 C(17) H(3) 3.480 ? . 2_756 C(18) H(28) 3.177 ? . . C(18) H(29) 2.987 ? . . C(19) H(25) 3.383 ? . 2_766 C(19) H(27) 3.279 ? . 2_766 C(21) H(4) 3.576 ? . 2_766 C(21) H(21) 3.339 ? . 1_655 C(22) H(21) 3.118 ? . 1_655 C(22) H(24) 3.001 ? . 2_766 C(23) H(24) 2.947 ? . 2_766 C(24) H(25) 3.034 ? . 2_766 C(24) H(27) 3.332 ? . 2_766 C(26) H(28) 3.337 ? . 1_455 C(27) H(28) 2.750 ? . 1_455 C(28) H(10) 3.590 ? . 1_455 C(28) H(28) 3.028 ? . 1_455 C(29) H(22) 3.112 ? . 2_666 C(29) H(23) 3.209 ? . 2_666 C(30) H(22) 3.329 ? . 2_666 C(30) H(23) 3.031 ? . 2_666 C(31) H(1) 3.455 ? . 1_565 C(31) H(2) 3.494 ? . 1_565 C(31) H(15) 3.272 ? . 1_455 C(31) H(24) 3.456 ? . 2_666 C(32) H(2) 2.934 ? . 1_565 C(32) H(3) 3.407 ? . 2_666 C(32) H(4) 3.306 ? . 2_666 C(32) H(15) 3.026 ? . 1_455 C(32) H(24) 3.517 ? . 2_666 C(33) H(2) 3.384 ? . 1_565 C(33) H(4) 3.232 ? . 2_666 C(33) H(11) 3.266 ? . 2_766 C(33) H(12) 3.255 ? . 2_766 C(33) H(20) 3.384 ? . 2_666 C(34) H(12) 3.047 ? . 2_766 C(35) H(12) 3.367 ? . 2_766 C(35) H(15) 3.289 ? . 2_766 C(35) H(16) 3.215 ? . 2_766 C(35) H(25) 3.353 ? . 2_766 C(35) H(26) 3.300 ? . 2_766 C(36) H(25) 3.069 ? . 2_766 C(36) H(26) 3.139 ? . 2_766 C(37) H(24) 3.487 ? . 2_766 C(38) H(7) 3.542 ? . 2_765 C(38) H(18) 3.421 ? . 1_655 C(39) H(12) 3.500 ? . 1_565 C(39) H(26) 2.936 ? . 1_565 C(39) H(27) 3.084 ? . 1_565 H(1) S(4) 3.2997 ? . 1_545 H(1) S(6) 3.0942 ? . 1_545 H(1) C(31) 3.455 ? . 1_545 H(1) H(5) 3.410 ? . 2_655 H(1) H(10) 3.204 ? . 1_455 H(1) H(21) 3.473 ? . 1_545 H(2) C(3) 3.447 ? . 2_656 H(2) C(4) 3.115 ? . 2_656 H(2) C(16) 3.280 ? . 2_756 H(2) C(17) 3.399 ? . 2_756 H(2) C(31) 3.494 ? . 1_545 H(2) C(32) 2.934 ? . 1_545 H(2) C(33) 3.384 ? . 1_545 H(2) H(2) 3.318 ? . 2_656 H(2) H(3) 2.699 ? . 2_656 H(2) H(11) 3.465 ? . 1_455 H(2) H(11) 2.714 ? . 2_756 H(2) H(12) 2.952 ? . 2_756 H(2) H(21) 2.785 ? . 1_545 H(2) H(22) 3.546 ? . 1_545 H(3) C(3) 3.218 ? . 2_656 H(3) C(15) 3.506 ? . 2_756 H(3) C(16) 2.953 ? . 2_756 H(3) C(17) 3.480 ? . 2_756 H(3) C(32) 3.407 ? . 2_666 H(3) H(2) 2.699 ? . 2_656 H(3) H(11) 2.733 ? . 2_756 H(3) H(14) 3.208 ? . 2_766 H(3) H(21) 2.639 ? . 2_666 H(3) H(22) 3.497 ? . 2_666 H(4) C(21) 3.576 ? . 2_766 H(4) C(32) 3.306 ? . 2_666 H(4) C(33) 3.232 ? . 2_666 H(4) H(21) 2.746 ? . 2_666 H(4) H(22) 2.581 ? . 2_666 H(5) C(15) 3.332 ? . 2_755 H(5) H(1) 3.410 ? . 2_655 H(5) H(9) 3.237 ? . 2_755 H(5) H(10) 2.525 ? . 2_755 H(5) H(14) 3.582 ? . 2_765 H(6) Cl(2) 3.323 ? . 2_765 H(6) S(5) 3.2490 ? . 2_665 H(6) S(6) 2.8500 ? . 2_665 H(6) H(14) 3.420 ? . 2_765 H(6) H(15) 3.181 ? . 2_765 H(7) Cl(1) 2.8584 ? . 2_765 H(7) Cl(2) 3.049 ? . 2_765 H(7) C(38) 3.542 ? . 2_765 H(7) H(17) 3.124 ? . 2_665 H(8) Cl(2) 3.413 ? . . H(8) H(29) 3.455 ? . . H(9) Cl(1) 2.9945 ? . 2_755 H(9) S(2) 3.3055 ? . 2_755 H(9) S(3) 3.2365 ? . 2_755 H(9) C(7) 3.238 ? . 2_755 H(9) C(8) 3.285 ? . 2_755 H(9) H(5) 3.237 ? . 2_755 H(9) H(13) 3.425 ? . 1_545 H(9) H(14) 3.299 ? . 1_545 H(9) H(19) 3.466 ? . 1_655 H(9) H(29) 3.437 ? . 2_755 H(10) C(2) 3.383 ? . 1_655 H(10) C(8) 3.222 ? . 2_755 H(10) C(28) 3.590 ? . 1_655 H(10) H(1) 3.204 ? . 1_655 H(10) H(5) 2.525 ? . 2_755 H(10) H(14) 3.077 ? . 1_545 H(10) H(19) 2.763 ? . 1_655 H(11) C(2) 3.370 ? . 1_655 H(11) C(3) 3.172 ? . 1_655 H(11) C(3) 3.329 ? . 2_756 H(11) C(4) 3.325 ? . 1_655 H(11) C(4) 3.338 ? . 2_756 H(11) C(33) 3.266 ? . 2_766 H(11) H(2) 3.465 ? . 1_655 H(11) H(2) 2.714 ? . 2_756 H(11) H(3) 2.733 ? . 2_756 H(11) H(19) 3.532 ? . 1_655 H(11) H(20) 3.023 ? . 1_655 H(11) H(22) 2.933 ? . 2_766 H(12) C(3) 3.419 ? . 2_756 H(12) C(33) 3.255 ? . 2_766 H(12) C(34) 3.047 ? . 2_766 H(12) C(35) 3.367 ? . 2_766 H(12) C(39) 3.500 ? . 1_545 H(12) H(2) 2.952 ? . 2_756 H(12) H(22) 3.566 ? . 2_766 H(12) H(23) 3.243 ? . 2_766 H(13) Cl(1) 3.1981 ? . 2_765 H(13) Cl(3) 2.991 ? . . H(13) C(13) 3.238 ? . 1_565 H(13) C(14) 3.303 ? . 1_565 H(13) H(9) 3.425 ? . 1_565 H(14) C(14) 3.247 ? . 1_565 H(14) C(15) 3.131 ? . 1_565 H(14) H(3) 3.208 ? . 2_766 H(14) H(5) 3.582 ? . 2_765 H(14) H(6) 3.420 ? . 2_765 H(14) H(9) 3.299 ? . 1_565 H(14) H(10) 3.077 ? . 1_565 H(14) H(21) 3.028 ? . 1_655 H(15) Cl(2) 3.3148 ? . . H(15) S(6) 3.1263 ? . 1_655 H(15) C(31) 3.272 ? . 1_655 H(15) C(32) 3.026 ? . 1_655 H(15) C(35) 3.289 ? . 2_766 H(15) H(6) 3.181 ? . 2_765 H(15) H(21) 2.605 ? . 1_655 H(15) H(24) 2.446 ? . 2_766 H(16) Cl(2) 3.297 ? . . H(16) O(7) 3.313 ? . 2_766 H(16) C(35) 3.215 ? . 2_766 H(16) H(24) 2.335 ? . 2_766 H(17) Cl(1) 3.5757 ? . 1_455 H(17) S(4) 3.4981 ? . 2_665 H(17) S(5) 2.9710 ? . 2_665 H(17) C(10) 3.574 ? . 2_665 H(17) H(7) 3.124 ? . 2_665 H(18) Cl(1) 3.3584 ? . 1_455 H(18) S(1) 2.9618 ? . 2_655 H(18) S(3) 3.1596 ? . 2_655 H(18) C(38) 3.421 ? . 1_455 H(18) H(28) 2.742 ? . 1_455 H(19) S(2) 3.0750 ? . 2_655 H(19) C(14) 3.262 ? . 1_455 H(19) C(15) 2.826 ? . 1_455 H(19) C(16) 3.316 ? . 1_455 H(19) H(9) 3.466 ? . 1_455 H(19) H(10) 2.763 ? . 1_455 H(19) H(11) 3.532 ? . 1_455 H(19) H(28) 3.177 ? . 1_455 H(20) C(16) 3.409 ? . 1_455 H(20) C(33) 3.384 ? . 2_666 H(20) H(11) 3.023 ? . 1_455 H(20) H(22) 2.569 ? . 2_666 H(20) H(23) 3.332 ? . 2_666 H(21) C(3) 3.584 ? . 1_565 H(21) C(4) 3.121 ? . 2_666 H(21) C(5) 3.167 ? . 2_666 H(21) C(21) 3.339 ? . 1_455 H(21) C(22) 3.118 ? . 1_455 H(21) H(1) 3.473 ? . 1_565 H(21) H(2) 2.785 ? . 1_565 H(21) H(3) 2.639 ? . 2_666 H(21) H(4) 2.746 ? . 2_666 H(21) H(14) 3.028 ? . 1_455 H(21) H(15) 2.605 ? . 1_455 H(22) O(5) 3.004 ? . 2_666 H(22) O(7) 3.031 ? . 2_666 H(22) C(4) 3.312 ? . 2_666 H(22) C(5) 2.758 ? . 2_666 H(22) C(6) 3.301 ? . 2_666 H(22) C(16) 3.592 ? . 2_766 H(22) C(29) 3.112 ? . 2_666 H(22) C(30) 3.329 ? . 2_666 H(22) H(2) 3.546 ? . 1_565 H(22) H(3) 3.497 ? . 2_666 H(22) H(4) 2.581 ? . 2_666 H(22) H(11) 2.933 ? . 2_766 H(22) H(12) 3.566 ? . 2_766 H(22) H(20) 2.569 ? . 2_666 H(23) Cl(2) 2.9406 ? . 2_766 H(23) O(5) 3.167 ? . 2_666 H(23) C(29) 3.209 ? . 2_666 H(23) C(30) 3.031 ? . 2_666 H(23) H(12) 3.243 ? . 2_766 H(23) H(20) 3.332 ? . 2_666 H(24) Cl(2) 3.3643 ? . 2_766 H(24) O(8) 3.338 ? . 2_766 H(24) C(22) 3.001 ? . 2_766 H(24) C(23) 2.947 ? . 2_766 H(24) C(31) 3.456 ? . 2_666 H(24) C(32) 3.517 ? . 2_666 H(24) C(37) 3.487 ? . 2_766 H(24) H(15) 2.446 ? . 2_766 H(24) H(16) 2.335 ? . 2_766 H(24) H(25) 3.161 ? . 2_766 H(24) H(26) 3.405 ? . 2_766 H(25) Mo(2) 3.5270 ? . 2_766 H(25) O(4) 2.911 ? . 2_766 H(25) O(6) 2.532 ? . 2_766 H(25) O(7) 3.269 ? . 2_766 H(25) C(19) 3.383 ? . 2_766 H(25) C(24) 3.034 ? . 2_766 H(25) C(35) 3.353 ? . 2_766 H(25) C(36) 3.069 ? . 2_766 H(25) H(24) 3.161 ? . 2_766 H(26) O(6) 3.220 ? . 2_766 H(26) C(35) 3.300 ? . 2_766 H(26) C(36) 3.139 ? . 2_766 H(26) C(39) 2.936 ? . 1_545 H(26) H(24) 3.405 ? . 2_766 H(27) Cl(3) 3.353 ? . 2_766 H(27) C(19) 3.279 ? . 2_766 H(27) C(24) 3.332 ? . 2_766 H(27) C(39) 3.084 ? . 1_545 H(28) S(3) 3.5918 ? . 2_755 H(28) C(13) 3.109 ? . . H(28) C(14) 3.532 ? . . H(28) C(18) 3.177 ? . . H(28) C(26) 3.337 ? . 1_655 H(28) C(27) 2.750 ? . 1_655 H(28) C(28) 3.028 ? . 1_655 H(28) H(18) 2.742 ? . 1_655 H(28) H(19) 3.177 ? . 1_655 H(29) Mo(1) 3.2325 ? . . H(29) S(3) 3.0623 ? . . H(29) O(2) 2.795 ? . . H(29) O(3) 2.803 ? . . H(29) C(7) 3.445 ? . . H(29) C(11) 3.301 ? . . H(29) C(12) 2.887 ? . . H(29) C(13) 3.141 ? . . H(29) C(18) 2.987 ? . . H(29) H(8) 3.455 ? . . H(29) H(9) 3.437 ? . 2_755 #============================================================================== data___20110206Momp_Cu1_d _database_code_depnum_ccdc_archive 'CCDC 823177' #TrackingRef '- Revised_CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H15 Cu Mo N O3 S3 ' _chemical_formula_moiety 'C20 H15 Cu Mo N O3 S3 ' _chemical_formula_weight 573.01 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _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,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.3274(15) _cell_length_b 11.2089(19) _cell_length_c 17.151(2) _cell_angle_alpha 90.0000 _cell_angle_beta 92.542(7) _cell_angle_gamma 90.0000 _cell_volume 1983.4(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4595 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 30.1 _cell_measurement_temperature 163.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.919 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1140.00 _exptl_absorpt_coefficient_mu 2.042 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.729 _exptl_absorpt_correction_T_max 0.903 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 33664 _diffrn_reflns_av_R_equivalents 0.086 _diffrn_reflns_theta_max 30.45 _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 30.45 _diffrn_measured_fraction_theta_full 0.941 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_ambient_temperature 163 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 5665 _reflns_number_gt 4108 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0652 _refine_ls_wR_factor_ref 0.1518 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 5665 _refine_ls_number_parameters 263 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.25 _refine_diff_density_min -1.01 _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) ; N N 0.006 0.003 ; 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) ; Mo Mo -1.683 0.686 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.320 1.265 ; 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 Mo(1) Mo 0.12784(4) 0.20513(4) 0.69759(2) 0.02273(13) Uani 1.00 1 d . . . Cu(1) Cu 0.34424(6) 0.06000(6) 0.68688(4) 0.02787(16) Uani 1.00 1 d . . . S(1) S 0.14044(12) 0.01264(11) 0.63352(8) 0.0274(2) Uani 1.00 1 d . . . S(2) S 0.33941(12) 0.24299(11) 0.75440(7) 0.0262(2) Uani 1.00 1 d . . . S(3) S 0.08487(12) 0.41291(12) 0.72942(8) 0.0305(3) Uani 1.00 1 d . . . O(1) O 0.1887(3) 0.2557(3) 0.5948(2) 0.0296(7) Uani 1.00 1 d . . . O(2) O 0.1152(3) 0.1154(3) 0.7967(2) 0.0291(7) Uani 1.00 1 d . . . O(3) O -0.0621(3) 0.2133(2) 0.6808(2) 0.0269(7) Uani 1.00 1 d . . . N(1) N 0.4643(4) 0.0955(4) 0.6000(2) 0.0338(10) Uani 1.00 1 d . . . C(1) C 0.1651(4) 0.0634(4) 0.5379(3) 0.0305(11) Uani 1.00 1 d . . . C(2) C 0.1645(5) -0.0114(5) 0.4735(3) 0.0364(12) Uani 1.00 1 d . . . C(3) C 0.1960(5) 0.0340(5) 0.4018(3) 0.0428(14) Uani 1.00 1 d . . . C(4) C 0.2273(5) 0.1537(5) 0.3947(3) 0.0414(13) Uani 1.00 1 d . . . C(5) C 0.2281(5) 0.2287(5) 0.4587(3) 0.0376(13) Uani 1.00 1 d . . . C(6) C 0.1930(4) 0.1847(4) 0.5313(3) 0.0294(11) Uani 1.00 1 d . . . C(7) C 0.3186(4) 0.1844(4) 0.8478(3) 0.0275(10) Uani 1.00 1 d . . . C(8) C 0.4111(5) 0.1934(5) 0.9091(3) 0.0380(13) Uani 1.00 1 d . . . C(9) C 0.3924(6) 0.1324(5) 0.9775(3) 0.0424(14) Uani 1.00 1 d . . . C(10) C 0.2851(6) 0.0633(5) 0.9848(3) 0.0466(16) Uani 1.00 1 d . . . C(11) C 0.1891(5) 0.0539(4) 0.9252(3) 0.0357(12) Uani 1.00 1 d . . . C(12) C 0.2043(5) 0.1170(4) 0.8557(2) 0.0275(10) Uani 1.00 1 d . . . C(13) C -0.0821(4) 0.4187(4) 0.7084(2) 0.0282(10) Uani 1.00 1 d . . . C(14) C -0.1590(4) 0.5215(4) 0.7119(3) 0.0302(11) Uani 1.00 1 d . . . C(15) C -0.2924(5) 0.5127(5) 0.6964(3) 0.0342(12) Uani 1.00 1 d . . . C(16) C -0.3467(5) 0.4035(5) 0.6774(3) 0.0373(12) Uani 1.00 1 d . . . C(17) C -0.2713(4) 0.3021(4) 0.6725(2) 0.0287(11) Uani 1.00 1 d . . . C(18) C -0.1389(4) 0.3098(4) 0.6869(2) 0.0245(10) Uani 1.00 1 d . . . C(19) C 0.5086(5) 0.1315(5) 0.5458(3) 0.0345(12) Uani 1.00 1 d . . . C(20) C 0.5667(6) 0.1831(5) 0.4768(3) 0.0490(16) Uani 1.00 1 d . . . H(1) H 0.1425 -0.0932 0.4787 0.044 Uiso 1.00 1 c R . . H(2) H 0.1962 -0.0168 0.3575 0.051 Uiso 1.00 1 c R . . H(3) H 0.2485 0.1845 0.3453 0.050 Uiso 1.00 1 c R . . H(4) H 0.2525 0.3099 0.4534 0.045 Uiso 1.00 1 c R . . H(5) H 0.4863 0.2410 0.9039 0.046 Uiso 1.00 1 c R . . H(6) H 0.4547 0.1386 1.0197 0.051 Uiso 1.00 1 c R . . H(7) H 0.2753 0.0202 1.0319 0.056 Uiso 1.00 1 c R . . H(8) H 0.1148 0.0056 0.9316 0.043 Uiso 1.00 1 c R . . H(9) H -0.1206 0.5964 0.7248 0.036 Uiso 1.00 1 c R . . H(10) H -0.3457 0.5816 0.6988 0.041 Uiso 1.00 1 c R . . H(11) H -0.4377 0.3978 0.6675 0.045 Uiso 1.00 1 c R . . H(12) H -0.3103 0.2276 0.6593 0.034 Uiso 1.00 1 c R . . H(13) H 0.4996 0.2241 0.4447 0.059 Uiso 1.00 1 c R . . H(14) H 0.6051 0.1194 0.4462 0.059 Uiso 1.00 1 c R . . H(15) H 0.6342 0.2403 0.4935 0.059 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 Mo(1) 0.0234(2) 0.0212(2) 0.0235(2) -0.00127(16) -0.00044(16) 0.00028(17) Cu(1) 0.0282(3) 0.0270(3) 0.0283(3) 0.0022(2) 0.0002(2) 0.0015(2) S(1) 0.0288(6) 0.0238(6) 0.0294(6) -0.0007(4) -0.0005(5) -0.0011(5) S(2) 0.0257(6) 0.0247(6) 0.0280(6) -0.0021(4) -0.0002(4) -0.0005(5) S(3) 0.0245(6) 0.0256(6) 0.0413(7) -0.0012(5) -0.0002(5) -0.0086(5) O(1) 0.036(2) 0.0267(18) 0.0259(18) 0.0012(15) 0.0016(15) 0.0013(15) O(2) 0.0301(18) 0.0325(19) 0.0250(18) -0.0038(15) 0.0031(14) 0.0039(15) O(3) 0.0213(16) 0.0250(17) 0.034(2) -0.0003(13) -0.0036(14) 0.0006(15) N(1) 0.032(2) 0.037(2) 0.033(2) -0.0026(19) 0.0023(19) -0.003(2) C(1) 0.029(2) 0.031(2) 0.032(2) -0.000(2) -0.003(2) -0.004(2) C(2) 0.036(3) 0.036(3) 0.037(3) 0.001(2) -0.009(2) -0.007(2) C(3) 0.046(3) 0.052(3) 0.031(3) 0.000(2) -0.001(2) -0.014(2) C(4) 0.046(3) 0.053(3) 0.025(2) 0.009(2) 0.007(2) -0.001(2) C(5) 0.045(3) 0.038(3) 0.030(2) 0.001(2) 0.004(2) 0.001(2) C(6) 0.030(2) 0.033(2) 0.025(2) 0.003(2) -0.002(2) -0.003(2) C(7) 0.033(2) 0.022(2) 0.027(2) 0.0019(19) -0.000(2) -0.004(2) C(8) 0.033(2) 0.042(3) 0.037(3) 0.005(2) -0.008(2) -0.008(2) C(9) 0.057(3) 0.037(3) 0.032(3) 0.005(2) -0.009(2) 0.000(2) C(10) 0.076(4) 0.041(3) 0.023(2) 0.011(3) 0.001(2) 0.003(2) C(11) 0.051(3) 0.031(2) 0.025(2) -0.002(2) 0.009(2) 0.002(2) C(12) 0.040(2) 0.025(2) 0.018(2) 0.006(2) -0.002(2) -0.0012(19) C(13) 0.025(2) 0.034(2) 0.027(2) -0.000(2) 0.005(2) -0.001(2) C(14) 0.031(2) 0.029(2) 0.031(2) 0.003(2) 0.006(2) -0.002(2) C(15) 0.034(2) 0.037(3) 0.032(2) 0.014(2) 0.005(2) 0.001(2) C(16) 0.034(2) 0.048(3) 0.031(2) 0.002(2) -0.001(2) 0.004(2) C(17) 0.027(2) 0.031(2) 0.027(2) -0.005(2) -0.003(2) 0.003(2) C(18) 0.024(2) 0.031(2) 0.018(2) -0.0009(19) -0.0002(18) -0.0024(19) C(19) 0.031(2) 0.037(3) 0.035(3) -0.003(2) 0.003(2) -0.002(2) C(20) 0.048(3) 0.053(4) 0.047(3) -0.004(3) 0.017(3) 0.008(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _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 Mo(1) Cu(1) 2.7769(7) yes . . Mo(1) S(1) 2.4274(13) yes . . Mo(1) S(2) 2.3905(12) yes . . Mo(1) S(3) 2.4373(14) yes . . Mo(1) O(1) 1.980(3) yes . . Mo(1) O(2) 1.984(3) yes . . Mo(1) O(3) 1.972(3) yes . . Cu(1) S(1) 2.3191(13) yes . . Cu(1) S(2) 2.3570(14) yes . . Cu(1) S(3) 2.2851(14) yes . 2_546 Cu(1) N(1) 2.019(4) yes . . S(1) C(1) 1.765(5) yes . . S(2) C(7) 1.754(5) yes . . S(3) C(13) 1.748(4) yes . . O(1) C(6) 1.352(6) yes . . O(2) C(12) 1.338(5) yes . . O(3) C(18) 1.349(5) yes . . N(1) C(19) 1.130(7) yes . . C(1) C(2) 1.386(7) yes . . C(1) C(6) 1.395(7) yes . . C(2) C(3) 1.383(8) yes . . C(3) C(4) 1.387(9) yes . . C(4) C(5) 1.381(8) yes . . C(5) C(6) 1.402(7) yes . . C(7) C(8) 1.393(7) yes . . C(7) C(12) 1.413(7) yes . . C(8) C(9) 1.378(8) yes . . C(9) C(10) 1.363(9) yes . . C(10) C(11) 1.396(8) yes . . C(11) C(12) 1.400(7) yes . . C(13) C(14) 1.402(7) yes . . C(13) C(18) 1.396(7) yes . . C(14) C(15) 1.396(7) yes . . C(15) C(16) 1.379(8) yes . . C(16) C(17) 1.382(7) yes . . C(17) C(18) 1.382(6) yes . . C(19) C(20) 1.469(8) yes . . C(2) H(1) 0.95 no . . C(3) H(2) 0.95 no . . C(4) H(3) 0.95 no . . C(5) H(4) 0.95 no . . C(8) H(5) 0.95 no . . C(9) H(6) 0.95 no . . C(10) H(7) 0.95 no . . C(11) H(8) 0.95 no . . C(14) H(9) 0.95 no . . C(15) H(10) 0.95 no . . C(16) H(11) 0.95 no . . C(17) H(12) 0.95 no . . C(20) H(13) 0.98 no . . C(20) H(14) 0.98 no . . C(20) H(15) 0.98 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 Cu(1) Mo(1) S(1) 52.40(3) yes . . . Cu(1) Mo(1) S(2) 53.65(3) yes . . . Cu(1) Mo(1) S(3) 136.86(3) yes . . . Cu(1) Mo(1) O(1) 79.65(10) yes . . . Cu(1) Mo(1) O(2) 80.99(10) yes . . . Cu(1) Mo(1) O(3) 144.65(9) yes . . . S(1) Mo(1) S(2) 106.02(4) yes . . . S(1) Mo(1) S(3) 164.73(4) yes . . . S(1) Mo(1) O(1) 79.97(10) yes . . . S(1) Mo(1) O(2) 86.80(10) yes . . . S(1) Mo(1) O(3) 92.74(10) yes . . . S(2) Mo(1) S(3) 84.91(4) yes . . . S(2) Mo(1) O(1) 89.50(10) yes . . . S(2) Mo(1) O(2) 80.47(10) yes . . . S(2) Mo(1) O(3) 159.50(10) yes . . . S(3) Mo(1) O(1) 89.66(10) yes . . . S(3) Mo(1) O(2) 105.84(10) yes . . . S(3) Mo(1) O(3) 78.39(10) yes . . . O(1) Mo(1) O(2) 160.56(14) yes . . . O(1) Mo(1) O(3) 102.10(14) yes . . . O(2) Mo(1) O(3) 92.64(14) yes . . . Mo(1) Cu(1) S(1) 56.03(3) yes . . . Mo(1) Cu(1) S(2) 54.77(3) yes . . . Mo(1) Cu(1) S(3) 128.13(4) yes . . 2_546 Mo(1) Cu(1) N(1) 117.11(12) yes . . . S(1) Cu(1) S(2) 110.76(5) yes . . . S(1) Cu(1) S(3) 110.04(5) yes . . 2_546 S(1) Cu(1) N(1) 109.28(13) yes . . . S(2) Cu(1) S(3) 109.41(5) yes . . 2_546 S(2) Cu(1) N(1) 102.59(13) yes . . . S(3) Cu(1) N(1) 114.55(13) yes 2_546 . . Mo(1) S(1) Cu(1) 71.57(4) yes . . . Mo(1) S(1) C(1) 98.44(17) yes . . . Cu(1) S(1) C(1) 97.29(17) yes . . . Mo(1) S(2) Cu(1) 71.59(3) yes . . . Mo(1) S(2) C(7) 99.14(17) yes . . . Cu(1) S(2) C(7) 97.41(16) yes . . . Mo(1) S(3) Cu(1) 140.69(6) yes . . 2_556 Mo(1) S(3) C(13) 100.20(18) yes . . . Cu(1) S(3) C(13) 112.87(18) yes 2_556 . . Mo(1) O(1) C(6) 124.9(3) yes . . . Mo(1) O(2) C(12) 125.0(3) yes . . . Mo(1) O(3) C(18) 127.6(2) yes . . . Cu(1) N(1) C(19) 164.3(4) yes . . . S(1) C(1) C(2) 123.3(4) yes . . . S(1) C(1) C(6) 115.4(3) yes . . . C(2) C(1) C(6) 121.2(4) yes . . . C(1) C(2) C(3) 119.5(5) yes . . . C(2) C(3) C(4) 119.9(5) yes . . . C(3) C(4) C(5) 120.8(5) yes . . . C(4) C(5) C(6) 119.9(5) yes . . . O(1) C(6) C(1) 119.5(4) yes . . . O(1) C(6) C(5) 121.9(4) yes . . . C(1) C(6) C(5) 118.5(4) yes . . . S(2) C(7) C(8) 123.7(4) yes . . . S(2) C(7) C(12) 115.1(3) yes . . . C(8) C(7) C(12) 121.0(4) yes . . . C(7) C(8) C(9) 119.2(5) yes . . . C(8) C(9) C(10) 120.4(5) yes . . . C(9) C(10) C(11) 121.9(5) yes . . . C(10) C(11) C(12) 118.9(5) yes . . . O(2) C(12) C(7) 118.9(4) yes . . . O(2) C(12) C(11) 122.6(4) yes . . . C(7) C(12) C(11) 118.5(4) yes . . . S(3) C(13) C(14) 125.3(3) yes . . . S(3) C(13) C(18) 114.9(3) yes . . . C(14) C(13) C(18) 119.9(4) yes . . . C(13) C(14) C(15) 119.3(4) yes . . . C(14) C(15) C(16) 119.7(5) yes . . . C(15) C(16) C(17) 121.4(5) yes . . . C(16) C(17) C(18) 119.6(4) yes . . . O(3) C(18) C(13) 118.7(4) yes . . . O(3) C(18) C(17) 121.1(4) yes . . . C(13) C(18) C(17) 120.1(4) yes . . . N(1) C(19) C(20) 177.6(6) yes . . . C(1) C(2) H(1) 120 no . . . C(3) C(2) H(1) 120 no . . . C(2) C(3) H(2) 120 no . . . C(4) C(3) H(2) 120 no . . . C(3) C(4) H(3) 120 no . . . C(5) C(4) H(3) 120 no . . . C(4) C(5) H(4) 120 no . . . C(6) C(5) H(4) 120 no . . . C(7) C(8) H(5) 120 no . . . C(9) C(8) H(5) 120 no . . . C(8) C(9) H(6) 120 no . . . C(10) C(9) H(6) 120 no . . . C(9) C(10) H(7) 120 no . . . C(11) C(10) H(7) 119 no . . . C(10) C(11) H(8) 121 no . . . C(12) C(11) H(8) 121 no . . . C(13) C(14) H(9) 120 no . . . C(15) C(14) H(9) 120 no . . . C(14) C(15) H(10) 120 no . . . C(16) C(15) H(10) 120 no . . . C(15) C(16) H(11) 119 no . . . C(17) C(16) H(11) 119 no . . . C(16) C(17) H(12) 120 no . . . C(18) C(17) H(12) 120 no . . . C(19) C(20) H(13) 110 no . . . C(19) C(20) H(14) 110 no . . . C(19) C(20) H(15) 110 no . . . H(13) C(20) H(14) 110 no . . . H(13) C(20) H(15) 110 no . . . H(14) C(20) H(15) 110 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 Cu(1) Mo(1) S(1) C(1) -94.92(17) ? . . . . S(1) Mo(1) Cu(1) S(2) -177.66(5) ? . . . . S(1) Mo(1) Cu(1) N(1) 95.88(15) ? . . . . S(1) Mo(1) Cu(1) S(3) -89.79(6) ? . . . 2_546 Cu(1) Mo(1) S(2) C(7) -94.83(17) ? . . . . S(2) Mo(1) Cu(1) S(1) 177.66(5) ? . . . . S(2) Mo(1) Cu(1) N(1) -86.46(14) ? . . . . S(2) Mo(1) Cu(1) S(3) 87.87(6) ? . . . 2_546 Cu(1) Mo(1) S(3) C(13) 173.52(17) ? . . . . Cu(1) Mo(1) S(3) Cu(1) -39.01(12) ? . . . 2_556 S(3) Mo(1) Cu(1) S(1) -163.51(6) ? . . . . S(3) Mo(1) Cu(1) S(2) 18.83(6) ? . . . . S(3) Mo(1) Cu(1) N(1) -67.63(15) ? . . . . S(3) Mo(1) Cu(1) S(3) 106.71(7) ? . . . 2_546 Cu(1) Mo(1) O(1) C(6) 64.3(3) ? . . . . O(1) Mo(1) Cu(1) S(1) -85.25(10) ? . . . . O(1) Mo(1) Cu(1) S(2) 97.09(10) ? . . . . O(1) Mo(1) Cu(1) N(1) 10.63(17) ? . . . . O(1) Mo(1) Cu(1) S(3) -175.04(11) ? . . . 2_546 Cu(1) Mo(1) O(2) C(12) 61.9(3) ? . . . . O(2) Mo(1) Cu(1) S(1) 92.91(10) ? . . . . O(2) Mo(1) Cu(1) S(2) -84.75(10) ? . . . . O(2) Mo(1) Cu(1) N(1) -171.21(17) ? . . . . O(2) Mo(1) Cu(1) S(3) 3.12(11) ? . . . 2_546 Cu(1) Mo(1) O(3) C(18) -173.4(2) ? . . . . O(3) Mo(1) Cu(1) S(1) 11.12(18) ? . . . . O(3) Mo(1) Cu(1) S(2) -166.54(18) ? . . . . O(3) Mo(1) Cu(1) N(1) 107.0(2) ? . . . . O(3) Mo(1) Cu(1) S(3) -78.67(19) ? . . . 2_546 S(1) Mo(1) S(2) Cu(1) 1.93(4) ? . . . . S(1) Mo(1) S(2) C(7) -92.90(17) ? . . . . S(2) Mo(1) S(1) Cu(1) -1.96(4) ? . . . . S(2) Mo(1) S(1) C(1) -96.88(17) ? . . . . S(1) Mo(1) S(3) C(13) 52.2(2) ? . . . . S(1) Mo(1) S(3) Cu(1) -160.37(13) ? . . . 2_556 S(3) Mo(1) S(1) Cu(1) 132.53(16) ? . . . . S(3) Mo(1) S(1) C(1) 37.6(2) ? . . . . S(1) Mo(1) O(1) C(6) 10.9(3) ? . . . . O(1) Mo(1) S(1) Cu(1) 84.60(10) ? . . . . O(1) Mo(1) S(1) C(1) -10.32(19) ? . . . . S(1) Mo(1) O(2) C(12) 114.4(3) ? . . . . O(2) Mo(1) S(1) Cu(1) -81.09(10) ? . . . . O(2) Mo(1) S(1) C(1) -176.00(19) ? . . . . S(1) Mo(1) O(3) C(18) -164.6(3) ? . . . . O(3) Mo(1) S(1) Cu(1) -173.59(10) ? . . . . O(3) Mo(1) S(1) C(1) 91.50(19) ? . . . . S(2) Mo(1) S(3) C(13) -171.35(17) ? . . . . S(2) Mo(1) S(3) Cu(1) -23.88(9) ? . . . 2_556 S(3) Mo(1) S(2) Cu(1) -167.20(4) ? . . . . S(3) Mo(1) S(2) C(7) 97.97(17) ? . . . . S(2) Mo(1) O(1) C(6) 117.3(3) ? . . . . O(1) Mo(1) S(2) Cu(1) -77.49(10) ? . . . . O(1) Mo(1) S(2) C(7) -172.32(19) ? . . . . S(2) Mo(1) O(2) C(12) 7.5(3) ? . . . . O(2) Mo(1) S(2) Cu(1) 85.78(10) ? . . . . O(2) Mo(1) S(2) C(7) -9.05(19) ? . . . . S(2) Mo(1) O(3) C(18) 39.0(5) ? . . . . O(3) Mo(1) S(2) Cu(1) 157.4(2) ? . . . . O(3) Mo(1) S(2) C(7) 62.6(3) ? . . . . S(3) Mo(1) O(1) C(6) -157.8(3) ? . . . . O(1) Mo(1) S(3) C(13) 99.1(2) ? . . . . O(1) Mo(1) S(3) Cu(1) -113.40(13) ? . . . 2_556 S(3) Mo(1) O(2) C(12) -74.4(3) ? . . . . O(2) Mo(1) S(3) C(13) -92.8(2) ? . . . . O(2) Mo(1) S(3) Cu(1) 54.70(14) ? . . . 2_556 S(3) Mo(1) O(3) C(18) 2.8(3) ? . . . . O(3) Mo(1) S(3) C(13) -3.3(2) ? . . . . O(3) Mo(1) S(3) Cu(1) 144.17(14) ? . . . 2_556 O(1) Mo(1) O(2) C(12) 67.4(6) ? . . . . O(2) Mo(1) O(1) C(6) 58.8(6) ? . . . . O(1) Mo(1) O(3) C(18) -84.3(3) ? . . . . O(3) Mo(1) O(1) C(6) -79.7(3) ? . . . . O(2) Mo(1) O(3) C(18) 108.5(3) ? . . . . O(3) Mo(1) O(2) C(12) -153.0(3) ? . . . . Mo(1) Cu(1) S(1) C(1) 96.50(17) ? . . . . Mo(1) Cu(1) S(2) C(7) 97.21(17) ? . . . . Mo(1) Cu(1) S(3) Mo(1) 79.85(10) ? . . 2_546 2_546 Mo(1) Cu(1) S(3) C(13) -135.20(18) ? . . 2_546 2_546 Mo(1) Cu(1) N(1) C(19) -11.8(17) ? . . . . S(1) Cu(1) S(2) Mo(1) -2.07(5) ? . . . . S(1) Cu(1) S(2) C(7) 95.14(17) ? . . . . S(2) Cu(1) S(1) Mo(1) 2.04(5) ? . . . . S(2) Cu(1) S(1) C(1) 98.55(17) ? . . . . S(1) Cu(1) S(3) Mo(1) 17.87(11) ? . . 2_546 2_546 S(1) Cu(1) S(3) C(13) 162.82(19) ? . . 2_546 2_546 S(3) Cu(1) S(1) Mo(1) 123.15(4) ? 2_546 . . . S(3) Cu(1) S(1) C(1) -140.35(17) ? 2_546 . . . S(1) Cu(1) N(1) C(19) 49.1(16) ? . . . . N(1) Cu(1) S(1) Mo(1) -110.26(14) ? . . . . N(1) Cu(1) S(1) C(1) -13.8(2) ? . . . . S(2) Cu(1) S(3) Mo(1) 139.78(9) ? . . 2_546 2_546 S(2) Cu(1) S(3) C(13) -75.27(19) ? . . 2_546 2_546 S(3) Cu(1) S(2) Mo(1) -123.55(4) ? 2_546 . . . S(3) Cu(1) S(2) C(7) -26.33(17) ? 2_546 . . . S(2) Cu(1) N(1) C(19) -68.4(16) ? . . . . N(1) Cu(1) S(2) Mo(1) 114.45(12) ? . . . . N(1) Cu(1) S(2) C(7) -148.3(2) ? . . . . S(3) Cu(1) N(1) C(19) 173.1(16) ? 2_546 . . . N(1) Cu(1) S(3) Mo(1) -105.70(16) ? . . 2_546 2_546 N(1) Cu(1) S(3) C(13) 39.3(2) ? . . 2_546 2_546 Mo(1) S(1) C(1) C(2) -172.3(4) ? . . . . Mo(1) S(1) C(1) C(6) 11.2(4) ? . . . . Cu(1) S(1) C(1) C(2) 115.4(4) ? . . . . Cu(1) S(1) C(1) C(6) -61.2(3) ? . . . . Mo(1) S(2) C(7) C(8) -173.7(4) ? . . . . Mo(1) S(2) C(7) C(12) 11.6(3) ? . . . . Cu(1) S(2) C(7) C(8) 113.8(4) ? . . . . Cu(1) S(2) C(7) C(12) -60.9(3) ? . . . . Mo(1) S(3) C(13) C(14) -176.1(4) ? . . . . Mo(1) S(3) C(13) C(18) 4.2(3) ? . . . . Cu(1) S(3) C(13) C(14) 25.6(5) ? 2_556 . . . Cu(1) S(3) C(13) C(18) -154.1(3) ? 2_556 . . . Mo(1) O(1) C(6) C(1) -6.6(6) ? . . . . Mo(1) O(1) C(6) C(5) 175.1(3) ? . . . . Mo(1) O(2) C(12) C(7) -1.8(6) ? . . . . Mo(1) O(2) C(12) C(11) 178.6(3) ? . . . . Mo(1) O(3) C(18) C(13) -0.8(6) ? . . . . Mo(1) O(3) C(18) C(17) 179.4(3) ? . . . . Cu(1) N(1) C(19) C(20) 70(14) ? . . . . S(1) C(1) C(2) C(3) -174.3(4) ? . . . . S(1) C(1) C(6) O(1) -5.5(6) ? . . . . S(1) C(1) C(6) C(5) 172.9(4) ? . . . . C(2) C(1) C(6) O(1) 177.9(4) ? . . . . C(2) C(1) C(6) C(5) -3.7(7) ? . . . . C(6) C(1) C(2) C(3) 2.1(7) ? . . . . C(1) C(2) C(3) C(4) -0.3(7) ? . . . . C(2) C(3) C(4) C(5) 0.3(7) ? . . . . C(3) C(4) C(5) C(6) -2.0(8) ? . . . . C(4) C(5) C(6) O(1) -178.0(4) ? . . . . C(4) C(5) C(6) C(1) 3.7(7) ? . . . . S(2) C(7) C(8) C(9) -172.3(4) ? . . . . S(2) C(7) C(12) O(2) -8.3(6) ? . . . . S(2) C(7) C(12) C(11) 171.4(3) ? . . . . C(8) C(7) C(12) O(2) 176.9(4) ? . . . . C(8) C(7) C(12) C(11) -3.4(7) ? . . . . C(12) C(7) C(8) C(9) 2.1(8) ? . . . . C(7) C(8) C(9) C(10) 0.5(8) ? . . . . C(8) C(9) C(10) C(11) -1.8(9) ? . . . . C(9) C(10) C(11) C(12) 0.4(8) ? . . . . C(10) C(11) C(12) O(2) -178.1(5) ? . . . . C(10) C(11) C(12) C(7) 2.2(7) ? . . . . S(3) C(13) C(14) C(15) -177.6(4) ? . . . . S(3) C(13) C(18) O(3) -3.0(6) ? . . . . S(3) C(13) C(18) C(17) 176.9(3) ? . . . . C(14) C(13) C(18) O(3) 177.3(4) ? . . . . C(14) C(13) C(18) C(17) -2.8(7) ? . . . . C(18) C(13) C(14) C(15) 2.1(7) ? . . . . C(13) C(14) C(15) C(16) -0.3(6) ? . . . . C(14) C(15) C(16) C(17) -0.8(8) ? . . . . C(15) C(16) C(17) C(18) 0.1(6) ? . . . . C(16) C(17) C(18) O(3) -178.4(4) ? . . . . C(16) C(17) C(18) C(13) 1.8(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 Mo(1) C(1) 3.204(5) ? . . Mo(1) C(6) 2.969(5) ? . . Mo(1) C(7) 3.182(5) ? . . Mo(1) C(12) 2.961(4) ? . . Mo(1) C(13) 3.241(5) ? . . Mo(1) C(18) 2.992(4) ? . . Cu(1) O(1) 3.107(3) ? . . Cu(1) O(2) 3.150(3) ? . . Cu(1) C(1) 3.087(5) ? . . Cu(1) C(6) 3.339(5) ? . . Cu(1) C(7) 3.114(5) ? . . Cu(1) C(12) 3.355(5) ? . . Cu(1) C(13) 3.373(4) ? . 2_546 Cu(1) C(19) 3.122(5) ? . . S(1) S(2) 3.5830(17) ? . 2_546 S(1) O(1) 2.853(3) ? . . S(1) O(2) 3.048(3) ? . . S(1) O(3) 3.200(3) ? . . S(1) N(1) 3.542(4) ? . . S(1) C(2) 2.779(5) ? . . S(1) C(2) 3.574(5) ? . 3_556 S(1) C(3) 3.539(5) ? . 3_556 S(1) C(6) 2.679(5) ? . . S(2) S(1) 3.5830(17) ? . 2_556 S(2) S(3) 3.2591(17) ? . . S(2) O(1) 3.091(3) ? . . S(2) O(2) 2.842(3) ? . . S(2) N(1) 3.422(4) ? . . S(2) C(8) 2.779(5) ? . . S(2) C(12) 2.679(5) ? . . S(3) S(2) 3.2591(17) ? . . S(3) O(1) 3.131(3) ? . . S(3) O(2) 3.538(3) ? . . S(3) O(3) 2.810(3) ? . . S(3) C(7) 3.482(5) ? . 2_556 S(3) C(12) 3.520(5) ? . 2_556 S(3) C(14) 2.801(5) ? . . S(3) C(18) 2.657(4) ? . . O(1) Cu(1) 3.107(3) ? . . O(1) S(1) 2.853(3) ? . . O(1) S(2) 3.091(3) ? . . O(1) S(3) 3.131(3) ? . . O(1) O(3) 3.073(4) ? . . O(1) N(1) 3.363(5) ? . . O(1) C(1) 2.374(6) ? . . O(1) C(5) 2.408(6) ? . . O(1) C(11) 3.595(6) ? . 2_556 O(2) Cu(1) 3.150(3) ? . . O(2) S(1) 3.048(3) ? . . O(2) S(2) 2.842(3) ? . . O(2) S(3) 3.538(3) ? . . O(2) O(3) 2.861(4) ? . . O(2) C(7) 2.369(6) ? . . O(2) C(11) 2.402(6) ? . . O(2) C(15) 3.534(6) ? . 2_446 O(3) S(1) 3.200(3) ? . . O(3) S(3) 2.810(3) ? . . O(3) O(1) 3.073(4) ? . . O(3) O(2) 2.861(4) ? . . O(3) C(3) 3.380(7) ? . 3_556 O(3) C(13) 2.362(6) ? . . O(3) C(15) 3.469(6) ? . 2_446 O(3) C(17) 2.378(5) ? . . N(1) S(1) 3.542(4) ? . . N(1) S(2) 3.422(4) ? . . N(1) O(1) 3.363(5) ? . . N(1) C(1) 3.243(6) ? . . N(1) C(6) 3.154(6) ? . . N(1) C(19) 3.587(7) ? . 3_656 N(1) C(20) 2.598(7) ? . . N(1) C(20) 3.399(7) ? . 3_656 C(1) Mo(1) 3.204(5) ? . . C(1) Cu(1) 3.087(5) ? . . C(1) O(1) 2.374(6) ? . . C(1) N(1) 3.243(6) ? . . C(1) C(2) 3.451(7) ? . 3_556 C(1) C(3) 2.392(7) ? . . C(1) C(4) 2.758(7) ? . . C(1) C(5) 2.404(7) ? . . C(2) S(1) 2.779(5) ? . . C(2) S(1) 3.574(5) ? . 3_556 C(2) C(1) 3.451(7) ? . 3_556 C(2) C(2) 3.564(7) ? . 3_556 C(2) C(4) 2.398(8) ? . . C(2) C(5) 2.784(8) ? . . C(2) C(6) 2.423(7) ? . . C(2) C(20) 3.454(8) ? . 3_656 C(3) S(1) 3.539(5) ? . 3_556 C(3) O(3) 3.380(7) ? . 3_556 C(3) C(1) 2.392(7) ? . . C(3) C(5) 2.407(8) ? . . C(3) C(6) 2.791(8) ? . . C(3) C(15) 3.570(7) ? . 4_554 C(4) C(1) 2.758(7) ? . . C(4) C(2) 2.398(8) ? . . C(4) C(6) 2.408(7) ? . . C(5) O(1) 2.408(6) ? . . C(5) C(1) 2.404(7) ? . . C(5) C(2) 2.784(8) ? . . C(5) C(3) 2.407(8) ? . . C(5) C(8) 3.458(7) ? . 4_454 C(5) C(19) 3.380(7) ? . . C(5) C(20) 3.533(8) ? . . C(6) Mo(1) 2.969(5) ? . . C(6) Cu(1) 3.339(5) ? . . C(6) S(1) 2.679(5) ? . . C(6) N(1) 3.154(6) ? . . C(6) C(2) 2.423(7) ? . . C(6) C(3) 2.791(8) ? . . C(6) C(4) 2.408(7) ? . . C(6) C(19) 3.312(7) ? . . C(7) Mo(1) 3.182(5) ? . . C(7) Cu(1) 3.114(5) ? . . C(7) S(3) 3.482(5) ? . 2_546 C(7) O(2) 2.369(6) ? . . C(7) C(9) 2.390(7) ? . . C(7) C(10) 2.749(7) ? . . C(7) C(11) 2.417(7) ? . . C(8) S(2) 2.779(5) ? . . C(8) C(5) 3.458(7) ? . 4_555 C(8) C(10) 2.379(8) ? . . C(8) C(11) 2.799(8) ? . . C(8) C(12) 2.441(7) ? . . C(9) C(7) 2.390(7) ? . . C(9) C(11) 2.411(8) ? . . C(9) C(12) 2.793(7) ? . . C(10) C(7) 2.749(7) ? . . C(10) C(8) 2.379(8) ? . . C(10) C(12) 2.408(7) ? . . C(11) O(1) 3.595(6) ? . 2_546 C(11) O(2) 2.402(6) ? . . C(11) C(7) 2.417(7) ? . . C(11) C(8) 2.799(8) ? . . C(11) C(9) 2.411(8) ? . . C(11) C(20) 3.342(8) ? . 4_455 C(12) Mo(1) 2.961(4) ? . . C(12) Cu(1) 3.355(5) ? . . C(12) S(2) 2.679(5) ? . . C(12) S(3) 3.520(5) ? . 2_546 C(12) C(8) 2.441(7) ? . . C(12) C(9) 2.793(7) ? . . C(12) C(10) 2.408(7) ? . . C(12) C(20) 3.407(8) ? . 4_455 C(13) Mo(1) 3.241(5) ? . . C(13) Cu(1) 3.373(4) ? . 2_556 C(13) O(3) 2.362(6) ? . . C(13) C(15) 2.414(7) ? . . C(13) C(16) 2.765(7) ? . . C(13) C(17) 2.408(6) ? . . C(14) S(3) 2.801(5) ? . . C(14) C(16) 2.399(7) ? . . C(14) C(17) 2.789(7) ? . . C(14) C(18) 2.422(7) ? . . C(15) O(2) 3.534(6) ? . 2_456 C(15) O(3) 3.469(6) ? . 2_456 C(15) C(3) 3.570(7) ? . 4_455 C(15) C(13) 2.414(7) ? . . C(15) C(17) 2.407(7) ? . . C(15) C(18) 2.781(7) ? . . C(16) C(13) 2.765(7) ? . . C(16) C(14) 2.399(7) ? . . C(16) C(18) 2.388(7) ? . . C(17) O(3) 2.378(5) ? . . C(17) C(13) 2.408(6) ? . . C(17) C(14) 2.789(7) ? . . C(17) C(15) 2.407(7) ? . . C(18) Mo(1) 2.992(4) ? . . C(18) S(3) 2.657(4) ? . . C(18) C(14) 2.422(7) ? . . C(18) C(15) 2.781(7) ? . . C(18) C(16) 2.388(7) ? . . C(19) Cu(1) 3.122(5) ? . . C(19) N(1) 3.587(7) ? . 3_656 C(19) C(5) 3.380(7) ? . . C(19) C(6) 3.312(7) ? . . C(19) C(19) 3.340(8) ? . 3_656 C(20) N(1) 2.598(7) ? . . C(20) N(1) 3.399(7) ? . 3_656 C(20) C(2) 3.454(8) ? . 3_656 C(20) C(5) 3.533(8) ? . . C(20) C(11) 3.342(8) ? . 4_554 C(20) C(12) 3.407(8) ? . 4_554 Cu(1) H(9) 3.1974 ? . 2_546 Cu(1) H(14) 3.104 ? . 3_656 S(1) H(1) 2.9101 ? . . S(1) H(1) 3.5437 ? . 3_556 S(1) H(2) 3.4873 ? . 3_556 S(1) H(5) 3.3642 ? . 2_546 S(1) H(14) 3.360 ? . 3_656 S(2) H(5) 2.9207 ? . . S(2) H(9) 3.3423 ? . 2_546 S(2) H(11) 3.2917 ? . 1_655 S(3) H(9) 2.9534 ? . . O(1) H(4) 2.613 ? . . O(1) H(6) 2.938 ? . 4_454 O(1) H(8) 3.500 ? . 2_556 O(2) H(8) 2.622 ? . . O(2) H(10) 2.814 ? . 2_446 O(2) H(11) 3.129 ? . 2_446 O(2) H(13) 3.372 ? . 4_455 O(3) H(1) 3.126 ? . 3_556 O(3) H(2) 2.668 ? . 3_556 O(3) H(6) 3.234 ? . 4_454 O(3) H(10) 2.743 ? . 2_446 O(3) H(12) 2.579 ? . . N(1) H(9) 3.347 ? . 2_546 N(1) H(12) 2.904 ? . 1_655 N(1) H(13) 3.066 ? . . N(1) H(14) 3.080 ? . . N(1) H(14) 2.626 ? . 3_656 N(1) H(15) 3.056 ? . . C(1) H(1) 2.037 ? . . C(1) H(1) 3.195 ? . 3_556 C(1) H(2) 3.252 ? . . C(1) H(4) 3.265 ? . . C(1) H(14) 3.139 ? . 3_656 C(2) H(1) 3.511 ? . 3_556 C(2) H(2) 2.032 ? . . C(2) H(3) 3.253 ? . . C(2) H(14) 2.956 ? . 3_656 C(2) H(15) 3.335 ? . 3_656 C(3) H(1) 2.034 ? . . C(3) H(3) 2.032 ? . . C(3) H(4) 3.263 ? . . C(3) H(5) 3.325 ? . 4_454 C(3) H(12) 3.347 ? . 3_556 C(4) H(1) 3.257 ? . . C(4) H(2) 2.036 ? . . C(4) H(4) 2.031 ? . . C(4) H(5) 2.765 ? . 4_454 C(4) H(13) 3.008 ? . . C(5) H(2) 3.262 ? . . C(5) H(3) 2.026 ? . . C(5) H(5) 2.651 ? . 4_454 C(5) H(6) 3.398 ? . 4_454 C(5) H(7) 3.271 ? . 2_556 C(5) H(13) 2.825 ? . . C(6) H(1) 3.279 ? . . C(6) H(3) 3.265 ? . . C(6) H(4) 2.050 ? . . C(6) H(5) 3.100 ? . 4_454 C(6) H(6) 3.159 ? . 4_454 C(6) H(13) 3.583 ? . . C(7) H(5) 2.045 ? . . C(7) H(6) 3.250 ? . . C(7) H(8) 3.283 ? . . C(7) H(9) 3.550 ? . 2_546 C(7) H(14) 3.588 ? . 4_455 C(7) H(15) 3.317 ? . 4_455 C(8) H(1) 3.135 ? . 2_556 C(8) H(4) 3.573 ? . 4_555 C(8) H(6) 2.025 ? . . C(8) H(7) 3.230 ? . . C(8) H(9) 3.403 ? . 2_546 C(8) H(15) 3.345 ? . 4_455 C(9) H(1) 3.190 ? . 2_556 C(9) H(5) 2.031 ? . . C(9) H(6) 3.423 ? . 3_657 C(9) H(7) 2.004 ? . . C(9) H(8) 3.264 ? . . C(9) H(15) 3.047 ? . 4_455 C(10) H(4) 3.061 ? . 2_546 C(10) H(5) 3.236 ? . . C(10) H(6) 2.011 ? . . C(10) H(6) 3.517 ? . 3_657 C(10) H(8) 2.049 ? . . C(10) H(15) 2.705 ? . 4_455 C(11) H(4) 3.473 ? . 2_546 C(11) H(6) 3.264 ? . . C(11) H(7) 2.034 ? . . C(11) H(11) 3.460 ? . 2_446 C(11) H(13) 3.192 ? . 4_455 C(11) H(15) 2.659 ? . 4_455 C(12) H(5) 3.299 ? . . C(12) H(7) 3.263 ? . . C(12) H(8) 2.053 ? . . C(12) H(13) 3.202 ? . 4_455 C(12) H(14) 3.511 ? . 4_455 C(12) H(15) 2.969 ? . 4_455 C(13) H(3) 3.206 ? . 4_455 C(13) H(6) 3.337 ? . 4_454 C(13) H(7) 3.377 ? . 4_454 C(13) H(9) 2.052 ? . . C(13) H(10) 3.275 ? . . C(13) H(12) 3.267 ? . . C(14) H(2) 2.967 ? . 4_455 C(14) H(3) 3.549 ? . 3_566 C(14) H(3) 3.416 ? . 4_455 C(14) H(4) 3.507 ? . 3_566 C(14) H(7) 3.166 ? . 4_454 C(14) H(10) 2.045 ? . . C(14) H(11) 3.254 ? . . C(14) H(12) 3.222 ? . 2_456 C(15) H(2) 2.772 ? . 4_455 C(15) H(3) 3.502 ? . 3_566 C(15) H(3) 3.390 ? . 4_455 C(15) H(4) 3.289 ? . 3_566 C(15) H(7) 2.959 ? . 4_454 C(15) H(9) 2.047 ? . . C(15) H(11) 2.021 ? . . C(15) H(12) 3.261 ? . . C(15) H(12) 3.582 ? . 2_456 C(16) H(2) 3.351 ? . 4_455 C(16) H(3) 3.159 ? . 4_455 C(16) H(7) 2.971 ? . 4_454 C(16) H(8) 3.467 ? . 2_456 C(16) H(9) 3.258 ? . . C(16) H(10) 2.030 ? . . C(16) H(12) 2.033 ? . . C(17) H(2) 3.336 ? . 3_556 C(17) H(3) 2.966 ? . 4_455 C(17) H(7) 3.181 ? . 4_454 C(17) H(9) 3.137 ? . 2_446 C(17) H(10) 3.261 ? . . C(17) H(10) 3.494 ? . 2_446 C(17) H(11) 2.024 ? . . C(17) H(15) 3.255 ? . 1_455 C(18) H(2) 3.417 ? . 3_556 C(18) H(3) 3.003 ? . 4_455 C(18) H(6) 3.120 ? . 4_454 C(18) H(7) 3.358 ? . 4_454 C(18) H(9) 3.281 ? . . C(18) H(10) 3.231 ? . 2_446 C(18) H(11) 3.243 ? . . C(18) H(12) 2.033 ? . . C(19) H(12) 2.851 ? . 1_655 C(19) H(13) 2.019 ? . . C(19) H(14) 2.019 ? . . C(19) H(14) 3.053 ? . 3_656 C(19) H(15) 2.019 ? . . C(20) H(1) 3.227 ? . 3_656 C(20) H(4) 3.549 ? . . C(20) H(12) 3.363 ? . 1_655 H(1) S(1) 2.9101 ? . . H(1) S(1) 3.5437 ? . 3_556 H(1) O(3) 3.126 ? . 3_556 H(1) C(1) 2.037 ? . . H(1) C(1) 3.195 ? . 3_556 H(1) C(2) 3.511 ? . 3_556 H(1) C(3) 2.034 ? . . H(1) C(4) 3.257 ? . . H(1) C(6) 3.279 ? . . H(1) C(8) 3.135 ? . 2_546 H(1) C(9) 3.190 ? . 2_546 H(1) C(20) 3.227 ? . 3_656 H(1) H(2) 2.337 ? . . H(1) H(5) 3.085 ? . 2_546 H(1) H(6) 3.170 ? . 2_546 H(1) H(12) 3.352 ? . 3_556 H(1) H(14) 2.871 ? . 3_656 H(1) H(15) 2.858 ? . 3_656 H(2) S(1) 3.4873 ? . 3_556 H(2) O(3) 2.668 ? . 3_556 H(2) C(1) 3.252 ? . . H(2) C(2) 2.032 ? . . H(2) C(4) 2.036 ? . . H(2) C(5) 3.262 ? . . H(2) C(14) 2.967 ? . 4_554 H(2) C(15) 2.772 ? . 4_554 H(2) C(16) 3.351 ? . 4_554 H(2) C(17) 3.336 ? . 3_556 H(2) C(18) 3.417 ? . 3_556 H(2) H(1) 2.337 ? . . H(2) H(3) 2.332 ? . . H(2) H(9) 3.152 ? . 4_554 H(2) H(10) 2.831 ? . 4_554 H(2) H(12) 2.662 ? . 3_556 H(3) C(2) 3.253 ? . . H(3) C(3) 2.032 ? . . H(3) C(5) 2.026 ? . . H(3) C(6) 3.265 ? . . H(3) C(13) 3.206 ? . 4_554 H(3) C(14) 3.549 ? . 3_566 H(3) C(14) 3.416 ? . 4_554 H(3) C(15) 3.502 ? . 3_566 H(3) C(15) 3.390 ? . 4_554 H(3) C(16) 3.159 ? . 4_554 H(3) C(17) 2.966 ? . 4_554 H(3) C(18) 3.003 ? . 4_554 H(3) H(2) 2.332 ? . . H(3) H(4) 2.326 ? . . H(3) H(5) 3.046 ? . 4_454 H(3) H(9) 3.014 ? . 3_566 H(3) H(10) 2.919 ? . 3_566 H(3) H(12) 3.368 ? . 4_554 H(3) H(13) 3.072 ? . . H(4) O(1) 2.613 ? . . H(4) C(1) 3.265 ? . . H(4) C(3) 3.263 ? . . H(4) C(4) 2.031 ? . . H(4) C(6) 2.050 ? . . H(4) C(8) 3.573 ? . 4_454 H(4) C(10) 3.061 ? . 2_556 H(4) C(11) 3.473 ? . 2_556 H(4) C(14) 3.507 ? . 3_566 H(4) C(15) 3.289 ? . 3_566 H(4) C(20) 3.549 ? . . H(4) H(3) 2.326 ? . . H(4) H(5) 2.898 ? . 4_454 H(4) H(6) 3.376 ? . 4_454 H(4) H(7) 2.388 ? . 2_556 H(4) H(8) 3.215 ? . 2_556 H(4) H(9) 3.454 ? . 3_566 H(4) H(10) 3.074 ? . 3_566 H(4) H(13) 2.738 ? . . H(5) S(1) 3.3642 ? . 2_556 H(5) S(2) 2.9207 ? . . H(5) C(3) 3.325 ? . 4_555 H(5) C(4) 2.765 ? . 4_555 H(5) C(5) 2.651 ? . 4_555 H(5) C(6) 3.100 ? . 4_555 H(5) C(7) 2.045 ? . . H(5) C(9) 2.031 ? . . H(5) C(10) 3.236 ? . . H(5) C(12) 3.299 ? . . H(5) H(1) 3.085 ? . 2_556 H(5) H(3) 3.046 ? . 4_555 H(5) H(4) 2.898 ? . 4_555 H(5) H(6) 2.330 ? . . H(5) H(9) 3.114 ? . 2_546 H(6) O(1) 2.938 ? . 4_555 H(6) O(3) 3.234 ? . 4_555 H(6) C(5) 3.398 ? . 4_555 H(6) C(6) 3.159 ? . 4_555 H(6) C(7) 3.250 ? . . H(6) C(8) 2.025 ? . . H(6) C(9) 3.423 ? . 3_657 H(6) C(10) 2.011 ? . . H(6) C(10) 3.517 ? . 3_657 H(6) C(11) 3.264 ? . . H(6) C(13) 3.337 ? . 4_555 H(6) C(18) 3.120 ? . 4_555 H(6) H(1) 3.170 ? . 2_556 H(6) H(4) 3.376 ? . 4_555 H(6) H(5) 2.330 ? . . H(6) H(6) 3.323 ? . 3_657 H(6) H(7) 2.296 ? . . H(6) H(7) 3.457 ? . 3_657 H(6) H(15) 3.587 ? . 4_455 H(7) C(5) 3.271 ? . 2_546 H(7) C(8) 3.230 ? . . H(7) C(9) 2.004 ? . . H(7) C(11) 2.034 ? . . H(7) C(12) 3.263 ? . . H(7) C(13) 3.377 ? . 4_555 H(7) C(14) 3.166 ? . 4_555 H(7) C(15) 2.959 ? . 4_555 H(7) C(16) 2.971 ? . 4_555 H(7) C(17) 3.181 ? . 4_555 H(7) C(18) 3.358 ? . 4_555 H(7) H(4) 2.388 ? . 2_546 H(7) H(6) 2.296 ? . . H(7) H(6) 3.457 ? . 3_657 H(7) H(8) 2.340 ? . . H(7) H(10) 3.373 ? . 4_555 H(7) H(11) 3.398 ? . 4_555 H(7) H(15) 3.111 ? . 4_455 H(8) O(1) 3.500 ? . 2_546 H(8) O(2) 2.622 ? . . H(8) C(7) 3.283 ? . . H(8) C(9) 3.264 ? . . H(8) C(10) 2.049 ? . . H(8) C(12) 2.053 ? . . H(8) C(16) 3.467 ? . 2_446 H(8) H(4) 3.215 ? . 2_546 H(8) H(7) 2.340 ? . . H(8) H(8) 3.411 ? . 3_557 H(8) H(10) 3.593 ? . 2_446 H(8) H(11) 2.724 ? . 2_446 H(8) H(13) 3.267 ? . 4_455 H(8) H(15) 3.043 ? . 4_455 H(9) Cu(1) 3.1974 ? . 2_556 H(9) S(2) 3.3423 ? . 2_556 H(9) S(3) 2.9534 ? . . H(9) N(1) 3.347 ? . 2_556 H(9) C(7) 3.550 ? . 2_556 H(9) C(8) 3.403 ? . 2_556 H(9) C(13) 2.052 ? . . H(9) C(15) 2.047 ? . . H(9) C(16) 3.258 ? . . H(9) C(17) 3.137 ? . 2_456 H(9) C(18) 3.281 ? . . H(9) H(2) 3.152 ? . 4_455 H(9) H(3) 3.014 ? . 3_566 H(9) H(4) 3.454 ? . 3_566 H(9) H(5) 3.114 ? . 2_556 H(9) H(10) 2.353 ? . . H(9) H(12) 2.598 ? . 2_456 H(10) O(2) 2.814 ? . 2_456 H(10) O(3) 2.743 ? . 2_456 H(10) C(13) 3.275 ? . . H(10) C(14) 2.045 ? . . H(10) C(16) 2.030 ? . . H(10) C(17) 3.261 ? . . H(10) C(17) 3.494 ? . 2_456 H(10) C(18) 3.231 ? . 2_456 H(10) H(2) 2.831 ? . 4_455 H(10) H(3) 2.919 ? . 3_566 H(10) H(4) 3.074 ? . 3_566 H(10) H(7) 3.373 ? . 4_454 H(10) H(8) 3.593 ? . 2_456 H(10) H(9) 2.353 ? . . H(10) H(11) 2.321 ? . . H(10) H(12) 3.294 ? . 2_456 H(11) S(2) 3.2917 ? . 1_455 H(11) O(2) 3.129 ? . 2_456 H(11) C(11) 3.460 ? . 2_456 H(11) C(14) 3.254 ? . . H(11) C(15) 2.021 ? . . H(11) C(17) 2.024 ? . . H(11) C(18) 3.243 ? . . H(11) H(7) 3.398 ? . 4_454 H(11) H(8) 2.724 ? . 2_456 H(11) H(10) 2.321 ? . . H(11) H(12) 2.325 ? . . H(11) H(15) 3.574 ? . 1_455 H(12) O(3) 2.579 ? . . H(12) N(1) 2.904 ? . 1_455 H(12) C(3) 3.347 ? . 3_556 H(12) C(13) 3.267 ? . . H(12) C(14) 3.222 ? . 2_446 H(12) C(15) 3.261 ? . . H(12) C(15) 3.582 ? . 2_446 H(12) C(16) 2.033 ? . . H(12) C(18) 2.033 ? . . H(12) C(19) 2.851 ? . 1_455 H(12) C(20) 3.363 ? . 1_455 H(12) H(1) 3.352 ? . 3_556 H(12) H(2) 2.662 ? . 3_556 H(12) H(3) 3.368 ? . 4_455 H(12) H(9) 2.598 ? . 2_446 H(12) H(10) 3.294 ? . 2_446 H(12) H(11) 2.325 ? . . H(12) H(15) 2.880 ? . 1_455 H(13) O(2) 3.372 ? . 4_554 H(13) N(1) 3.066 ? . . H(13) C(4) 3.008 ? . . H(13) C(5) 2.825 ? . . H(13) C(6) 3.583 ? . . H(13) C(11) 3.192 ? . 4_554 H(13) C(12) 3.202 ? . 4_554 H(13) C(19) 2.019 ? . . H(13) H(3) 3.072 ? . . H(13) H(4) 2.738 ? . . H(13) H(8) 3.267 ? . 4_554 H(13) H(14) 1.600 ? . . H(13) H(15) 1.600 ? . . H(14) Cu(1) 3.104 ? . 3_656 H(14) S(1) 3.360 ? . 3_656 H(14) N(1) 3.080 ? . . H(14) N(1) 2.626 ? . 3_656 H(14) C(1) 3.139 ? . 3_656 H(14) C(2) 2.956 ? . 3_656 H(14) C(7) 3.588 ? . 4_554 H(14) C(12) 3.511 ? . 4_554 H(14) C(19) 2.019 ? . . H(14) C(19) 3.053 ? . 3_656 H(14) H(1) 2.871 ? . 3_656 H(14) H(13) 1.600 ? . . H(14) H(15) 1.600 ? . . H(15) N(1) 3.056 ? . . H(15) C(2) 3.335 ? . 3_656 H(15) C(7) 3.317 ? . 4_554 H(15) C(8) 3.345 ? . 4_554 H(15) C(9) 3.047 ? . 4_554 H(15) C(10) 2.705 ? . 4_554 H(15) C(11) 2.659 ? . 4_554 H(15) C(12) 2.969 ? . 4_554 H(15) C(17) 3.255 ? . 1_655 H(15) C(19) 2.019 ? . . H(15) H(1) 2.858 ? . 3_656 H(15) H(6) 3.587 ? . 4_554 H(15) H(7) 3.111 ? . 4_554 H(15) H(8) 3.043 ? . 4_554 H(15) H(11) 3.574 ? . 1_655 H(15) H(12) 2.880 ? . 1_655 H(15) H(13) 1.600 ? . . H(15) H(14) 1.600 ? . . #============================================================================== # 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 #==============================================================================