#------------------------------------------------------------------------------ #$Date: 2015-02-04 09:30:33 +0200 (Wed, 04 Feb 2015) $ #$Revision: 130802 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/08/50/4085075.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4085075 loop_ _publ_author_name 'Caldwell, Lorraine M.' 'Hill, Anthony F.' 'Stranger, Robert' 'Terrett, Richard N. L.' 'von Nessi, Kassetra M.' 'Ward, Jas S.' 'Willis, Anthony C.' _publ_section_title ; Thioxoethenylidene (CCS) as a Bridging Ligand ; _journal_issue 1 _journal_name_full Organometallics _journal_page_first 328 _journal_paper_doi 10.1021/om5011319 _journal_volume 34 _journal_year 2015 _chemical_compound_source ; ? ; _chemical_formula_moiety ' C16 H13 B Mo N6 O2 S2, C H2 Cl2 ' _chemical_formula_sum 'C17 H15 B Cl2 Mo N6 O2 S2' _chemical_formula_weight 577.13 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 04-01-07 _audit_creation_method CRYSTALS_ver_12-03-99 _audit_update_record ; 2004-07-01 - Report on C17 H15 B Cl2 Mo N6 O2 S2 by Anthony C. Willis for Anthony F. Hill and Lorraine Caldwell 2004-07-01 - passes checkcif tests with minor warnings ; _cell_angle_alpha 90 _cell_angle_beta 107.1596(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.5866(2) _cell_length_b 8.37410(10) _cell_length_c 21.0109(3) _cell_measurement_reflns_used 32944 _cell_measurement_temperature 200 _cell_measurement_theta_max 27 _cell_measurement_theta_min 3 _cell_volume 2284.12(5) _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_molecular_graphics ; ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997) ; _computing_publication_material ; CRYSTALS (Watkin et al 2003) ; _computing_structure_refinement ; CRYSTALS (Watkin et al 2003) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_ambient_temperature 200 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type ; Nonius Kappa CCD ; _diffrn_measurement_method ' \f and \w scans with CCD ' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.05 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 47870 _diffrn_reflns_theta_full 27.483 _diffrn_reflns_theta_max 27.483 _diffrn_reflns_theta_min 2.635 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.018 _exptl_absorpt_correction_T_max 0.920 _exptl_absorpt_correction_T_min 0.779 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details ; via Gaussian method (Coppens, 1970) implemented in maXus (2000) ; _exptl_crystal_colour ' black ' _exptl_crystal_density_diffrn 1.678 _exptl_crystal_density_meas ? _exptl_crystal_description ' block ' _exptl_crystal_F_000 1152.000 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.38 _refine_diff_density_min -0.45 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1389 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 296 _refine_ls_number_reflns 3110 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_gt 0.0237 _refine_ls_shift/su_max 0.037667 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.416 0.311 0.340 0.115 0.110 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0300 _refine_ls_wR_factor_gt 0.0254 _refine_ls_wR_factor_ref 0.0254 _reflns_limit_h_max 16 _reflns_limit_h_min -17 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 27 _reflns_limit_l_min 0 _reflns_number_gt 3110 _reflns_number_total 5233 _reflns_threshold_expression I>3.00u(I) _[local]_cod_data_source_file om5011319_si_003.cif _[local]_cod_data_source_block Compound_4 _[local]_cod_cif_authors_sg_H-M 'P 1 21/n 1 ' _[local]_cod_chemical_formula_sum_orig ' C17 H15 B Cl2 Mo N6 O2 S2 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas Adding full bibliography for 4085074--4085075.cif. ; _cod_database_code 4085075 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy Mo1 Mo 0.380398(17) 0.72439(3) 0.616179(11) 0.0230 1.0000 Uani . . Cl1 Cl 0.68034(9) 0.79993(14) 0.86589(6) 0.0754 1.0000 Uani . . Cl2 Cl 0.57242(8) 0.50429(12) 0.87128(5) 0.0644 1.0000 Uani . . S1 S 0.39590(6) 0.48608(9) 0.69544(4) 0.0366 1.0000 Uani . . S11 S 0.21510(7) 0.22161(11) 0.60927(5) 0.0365 0.895(4) Uani . P S91 S 0.1562(11) 0.442(3) 0.5077(8) 0.0421 0.105(4) Uani D P O2 O 0.38352(17) 0.5623(3) 0.48263(10) 0.0387 1.0000 Uani . . O3 O 0.14589(17) 0.8045(3) 0.57003(14) 0.0537 1.0000 Uani . . N21 N 0.39588(17) 0.9461(3) 0.56454(11) 0.0247 1.0000 Uani . . N22 N 0.46423(17) 1.0595(3) 0.59727(11) 0.0248 1.0000 Uani . . N31 N 0.39548(17) 0.8877(3) 0.70202(11) 0.0271 1.0000 Uani . . N32 N 0.46635(17) 1.0084(3) 0.71476(11) 0.0262 1.0000 Uani . . N41 N 0.55136(16) 0.7370(3) 0.65327(10) 0.0254 1.0000 Uani . . N42 N 0.59903(17) 0.8812(3) 0.67039(11) 0.0274 1.0000 Uani . . C1 C 0.3154(2) 0.5110(3) 0.61832(13) 0.0281 1.0000 Uani D . C2 C 0.3826(2) 0.6212(3) 0.53180(14) 0.0278 1.0000 Uani . . C3 C 0.2311(2) 0.7722(3) 0.58552(15) 0.0329 1.0000 Uani . . C11 C 0.2354(3) 0.4086(4) 0.57975(18) 0.0297 0.895(4) Uani . P C12 C 0.1675(5) 0.4355(14) 0.5197(4) 0.0421 0.895(4) Uani . P C13 C 0.0972(3) 0.3092(5) 0.4954(2) 0.0474 0.895(4) Uani . P C14 C 0.1138(3) 0.1869(5) 0.5397(2) 0.0462 0.895(4) Uani . P C23 C 0.4578(2) 1.1872(3) 0.55717(14) 0.0310 1.0000 Uani . . C24 C 0.3847(2) 1.1569(4) 0.49745(14) 0.0338 1.0000 Uani . . C25 C 0.3478(2) 1.0055(3) 0.50425(14) 0.0312 1.0000 Uani . . C33 C 0.4564(2) 1.0966(3) 0.76616(14) 0.0326 1.0000 Uani . . C34 C 0.3794(3) 1.0322(4) 0.78800(15) 0.0391 1.0000 Uani . . C35 C 0.3429(2) 0.9028(4) 0.74605(14) 0.0338 1.0000 Uani . . C43 C 0.7024(2) 0.8607(4) 0.68793(14) 0.0345 1.0000 Uani . . C44 C 0.7221(2) 0.7015(4) 0.68195(14) 0.0378 1.0000 Uani . . C45 C 0.6257(2) 0.6288(4) 0.66058(13) 0.0318 1.0000 Uani . . C51 C 0.5659(3) 0.6948(5) 0.8354(2) 0.0680 1.0000 Uani . . C91 C 0.2427(9) 0.3953(16) 0.5840(7) 0.0297 0.105(4) Uani D P C92 C 0.2194(15) 0.2555(18) 0.6069(12) 0.0365 0.105(4) Uani D P C93 C 0.1315(16) 0.179(3) 0.5642(16) 0.0462 0.105(4) Uani D P C94 C 0.0902(12) 0.268(4) 0.5088(14) 0.0474 0.105(4) Uani D P B1 B 0.5346(2) 1.0339(4) 0.66852(15) 0.0271 1.0000 Uani . . H1 H 0.5809(2) 1.1282(4) 0.68309(15) 0.0326 1.0000 Uiso R . H121 H 0.1666(5) 0.5367(14) 0.4943(4) 0.0470 0.895 Uiso R . H131 H 0.0425(3) 0.3100(5) 0.4514(2) 0.0546 0.895 Uiso R . H141 H 0.0714(3) 0.0872(5) 0.5324(2) 0.0557 0.895 Uiso R . H231 H 0.4992(2) 1.2874(3) 0.56891(14) 0.0384 1.0000 Uiso R . H241 H 0.3628(2) 1.2286(4) 0.45769(14) 0.0417 1.0000 Uiso R . H251 H 0.2930(2) 0.9488(3) 0.46912(14) 0.0367 1.0000 Uiso R . H331 H 0.4982(2) 1.1929(3) 0.78521(14) 0.0389 1.0000 Uiso R . H341 H 0.3548(3) 1.0700(4) 0.82582(15) 0.0494 1.0000 Uiso R . H351 H 0.2852(2) 0.8312(4) 0.74864(14) 0.0426 1.0000 Uiso R . H431 H 0.7554(2) 0.9467(4) 0.70268(14) 0.0405 1.0000 Uiso R . H441 H 0.7909(2) 0.6488(4) 0.69102(14) 0.0445 1.0000 Uiso R . H451 H 0.6140(2) 0.5119(4) 0.65194(13) 0.0376 1.0000 Uiso R . H511 H 0.5092(3) 0.7564(5) 0.8455(2) 0.0745 1.0000 Uiso R . H512 H 0.5507(3) 0.6828(5) 0.7861(2) 0.0745 1.0000 Uiso R . H921 H 0.2604(15) 0.2088(18) 0.6504(12) 0.0457 0.105 Uiso R . H931 H 0.1037(16) 0.074(3) 0.5736(16) 0.0557 0.105 Uiso R . H941 H 0.0276(12) 0.236(4) 0.4723(14) 0.0546 0.105 Uiso 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.02267(11) 0.02164(10) 0.02398(10) 0.00114(10) 0.00571(7) -0.00283(11) Cl1 0.0770(7) 0.0705(7) 0.0682(6) 0.0078(5) 0.0054(5) -0.0186(6) Cl2 0.0678(6) 0.0543(6) 0.0686(6) 0.0076(5) 0.0165(5) -0.0003(5) S1 0.0417(4) 0.0309(4) 0.0334(4) 0.0075(3) 0.0052(3) -0.0048(3) S11 0.0448(5) 0.0240(4) 0.0455(5) -0.0019(4) 0.0206(4) -0.0085(4) S91 0.035(2) 0.0408(18) 0.042(3) -0.003(3) -0.002(2) -0.0045(16) O2 0.0466(13) 0.0373(12) 0.0336(11) -0.0054(9) 0.0140(10) -0.0078(10) O3 0.0254(11) 0.0433(14) 0.0868(18) 0.0026(13) 0.0078(11) 0.0011(10) N21 0.0265(11) 0.0223(11) 0.0251(11) 0.0004(9) 0.0072(9) -0.0039(9) N22 0.0275(11) 0.0222(11) 0.0262(11) -0.0003(9) 0.0105(9) -0.0047(9) N31 0.0269(11) 0.0311(13) 0.0245(11) 0.0003(9) 0.0097(10) -0.0040(10) N32 0.0303(12) 0.0240(12) 0.0245(11) -0.0027(9) 0.0084(9) -0.0027(9) N41 0.0242(10) 0.0259(12) 0.0249(10) -0.0009(9) 0.0058(8) -0.0008(9) N42 0.0232(11) 0.0307(13) 0.0273(12) -0.0025(9) 0.0056(10) -0.0038(9) C1 0.0286(14) 0.0266(14) 0.0311(14) 0.0010(11) 0.0122(12) 0.0010(11) C2 0.0240(13) 0.0247(14) 0.0333(15) 0.0042(12) 0.0061(12) -0.0047(11) C3 0.0335(15) 0.0220(13) 0.0430(15) 0.0007(13) 0.0110(12) -0.0043(13) C11 0.0294(15) 0.0232(14) 0.0398(16) -0.0044(12) 0.0155(13) -0.0063(12) C12 0.035(2) 0.0408(18) 0.042(3) -0.003(3) -0.002(2) -0.0045(16) C13 0.0359(18) 0.044(2) 0.057(2) -0.0086(19) 0.0050(16) -0.0121(16) C14 0.042(2) 0.039(2) 0.059(3) -0.012(2) 0.016(2) -0.0156(16) C23 0.0395(16) 0.0256(15) 0.0309(14) 0.0028(11) 0.0151(12) -0.0046(11) C24 0.0466(18) 0.0266(14) 0.0310(15) 0.0060(12) 0.0159(13) 0.0019(13) C25 0.0356(16) 0.0294(15) 0.0268(14) 0.0029(12) 0.0062(12) 0.0019(12) C33 0.0415(16) 0.0279(15) 0.0278(14) -0.0038(11) 0.0093(13) 0.0025(12) C34 0.0500(19) 0.0397(18) 0.0337(15) -0.0032(13) 0.0218(14) 0.0051(14) C35 0.0368(16) 0.0368(17) 0.0329(16) 0.0023(13) 0.0180(13) -0.0001(13) C43 0.0223(14) 0.0476(19) 0.0313(15) -0.0035(13) 0.0043(12) -0.0036(13) C44 0.0262(14) 0.051(2) 0.0339(15) 0.0002(14) 0.0056(12) 0.0084(14) C45 0.0315(15) 0.0356(17) 0.0270(14) -0.0006(12) 0.0068(12) 0.0063(13) C51 0.061(2) 0.052(3) 0.073(3) 0.010(2) -0.008(2) 0.0018(19) C91 0.0294(15) 0.0232(14) 0.0398(16) -0.0044(12) 0.0155(13) -0.0063(12) C92 0.0448(5) 0.0240(4) 0.0455(5) -0.0019(4) 0.0206(4) -0.0085(4) C93 0.042(2) 0.039(2) 0.059(3) -0.012(2) 0.016(2) -0.0156(16) C94 0.0359(18) 0.044(2) 0.057(2) -0.0086(19) 0.0050(16) -0.0121(16) B1 0.0263(15) 0.0268(16) 0.0283(15) -0.0026(12) 0.0080(13) -0.0069(13) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'B ' 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'Mo ' -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584 4.3875 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 -1 0.045 1 0 1 0.200 -1 -1 1 0.063 -1 1 1 0.040 -1 0 -2 0.160 -1 0 3 0.118 -1 0 1 0.070 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 S1 Mo1 N21 167.95(6) yes S1 Mo1 N31 88.95(6) yes N21 Mo1 N31 83.17(8) yes S1 Mo1 N41 86.12(6) yes N21 Mo1 N41 83.71(8) yes N31 Mo1 N41 81.36(8) yes S1 Mo1 C1 40.81(8) yes N21 Mo1 C1 151.13(10) yes N31 Mo1 C1 117.84(9) yes N41 Mo1 C1 117.20(10) yes S1 Mo1 C2 102.79(8) yes N21 Mo1 C2 84.13(10) yes N31 Mo1 C2 166.45(9) yes N41 Mo1 C2 92.56(9) yes C1 Mo1 C2 75.72(11) yes S1 Mo1 C3 104.38(8) yes N21 Mo1 C3 84.63(10) yes N31 Mo1 C3 88.85(10) yes N41 Mo1 C3 165.57(10) yes C1 Mo1 C3 76.77(11) yes C2 Mo1 C3 94.67(11) yes Mo1 S1 C1 51.11(9) yes C11 S11 C14 91.17(18) yes C91 S91 C94 90.8(6) yes Mo1 N21 N22 119.40(15) yes Mo1 N21 C25 133.78(19) yes N22 N21 C25 106.8(2) yes N21 N22 C23 109.2(2) yes N21 N22 B1 122.0(2) yes C23 N22 B1 128.9(2) yes Mo1 N31 N32 120.30(16) yes Mo1 N31 C35 133.0(2) yes N32 N31 C35 106.6(2) yes N31 N32 C33 109.3(2) yes N31 N32 B1 119.9(2) yes C33 N32 B1 130.6(2) yes Mo1 N41 N42 119.93(16) yes Mo1 N41 C45 133.35(19) yes N42 N41 C45 106.6(2) yes N41 N42 C43 109.4(2) yes N41 N42 B1 120.3(2) yes C43 N42 B1 130.3(2) yes S1 C1 Mo1 88.08(12) yes S1 C1 C11 129.8(2) yes Mo1 C1 C11 142.0(2) yes S1 C1 C91 124.3(7) yes Mo1 C1 C91 147.6(7) yes Mo1 C2 O2 179.5(2) yes Mo1 C3 O3 177.0(3) yes C1 C11 S11 120.8(3) yes C1 C11 C12 128.8(5) yes S11 C11 C12 110.4(5) yes C11 C12 C13 114.6(9) yes C11 C12 H121 122.675 no C13 C12 H121 122.689 no C12 C13 C14 111.0(5) yes C12 C13 H131 124.520 no C14 C13 H131 124.502 no S11 C14 C13 112.8(3) yes S11 C14 H141 123.612 no C13 C14 H141 123.613 no N22 C23 C24 108.7(2) yes N22 C23 H231 125.663 no C24 C23 H231 125.664 no C23 C24 C25 105.1(2) yes C23 C24 H241 127.440 no C25 C24 H241 127.441 no C24 C25 N21 110.3(3) yes C24 C25 H251 124.851 no N21 C25 H251 124.852 no N32 C33 C34 108.7(3) yes N32 C33 H331 125.665 no C34 C33 H331 125.665 no C33 C34 C35 105.0(3) yes C33 C34 H341 127.500 no C35 C34 H341 127.500 no C34 C35 N31 110.4(3) yes C34 C35 H351 124.784 no N31 C35 H351 124.784 no N42 C43 C44 108.2(3) yes N42 C43 H431 125.907 no C44 C43 H431 125.905 no C43 C44 C45 105.3(3) yes C43 C44 H441 127.344 no C45 C44 H441 127.343 no C44 C45 N41 110.4(3) yes C44 C45 H451 124.786 no N41 C45 H451 124.785 no Cl2 C51 Cl1 112.1(2) yes Cl2 C51 H511 108.808 no Cl1 C51 H511 108.808 no Cl2 C51 H512 108.807 no Cl1 C51 H512 108.806 no H511 C51 H512 109.467 no C1 C91 S91 119.9(7) yes C1 C91 C92 128.2(8) yes S91 C91 C92 111.1(6) yes C91 C92 C93 114.3(7) yes C91 C92 H921 122.842 no C93 C92 H921 122.895 no C92 C93 C94 110.8(7) yes C92 C93 H931 124.575 no C94 C93 H931 124.631 no S91 C94 C93 113.0(7) yes S91 C94 H941 123.504 no C93 C94 H941 123.448 no N32 B1 N42 108.1(2) yes N32 B1 N22 108.4(2) yes N42 B1 N22 109.1(2) yes N32 B1 H1 110.904 no N42 B1 H1 110.272 no N22 B1 H1 110.021 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Mo1 S1 2.5677(8) yes Mo1 N21 2.192(2) yes Mo1 N31 2.224(2) yes Mo1 N41 2.224(2) yes Mo1 C1 2.000(3) yes Mo1 C2 1.980(3) yes Mo1 C3 1.980(3) yes Cl1 C51 1.736(4) yes Cl2 C51 1.755(4) yes S1 C1 1.679(3) yes S11 C11 1.736(3) yes S11 C14 1.711(4) yes S91 C91 1.729(9) yes S91 C94 1.709(10) yes O2 C2 1.148(3) yes O3 C3 1.138(3) yes N21 N22 1.364(3) yes N21 C25 1.338(3) yes N22 C23 1.348(3) yes N22 B1 1.536(4) yes N31 N32 1.367(3) yes N31 C35 1.332(3) yes N32 C33 1.348(3) yes N32 B1 1.543(4) yes N41 N42 1.367(3) yes N41 C45 1.332(3) yes N42 C43 1.354(4) yes N42 B1 1.543(4) yes C1 C11 1.433(4) yes C1 C91 1.419(9) yes C11 C12 1.344(7) yes C12 C13 1.416(11) yes C12 H121 1.000 no C13 C14 1.356(6) yes C13 H131 1.000 no C14 H141 1.000 no C23 C24 1.375(4) yes C23 H231 1.000 no C24 C25 1.386(4) yes C24 H241 1.000 no C25 H251 1.000 no C33 C34 1.371(4) yes C33 H331 1.000 no C34 C35 1.393(4) yes C34 H341 1.000 no C35 H351 1.000 no C43 C44 1.373(4) yes C43 H431 1.000 no C44 C45 1.393(4) yes C44 H441 1.000 no C45 H451 1.000 no C51 H511 1.000 no C51 H512 1.000 no C91 C92 1.339(9) yes C92 C93 1.415(10) yes C92 H921 1.000 no C93 C94 1.356(10) yes C93 H931 1.000 no C94 H941 1.000 no B1 H1 1.000 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl1 O2 3.312(3) 4_565 no Cl2 C94 3.63(3) 4_555 no Cl2 C13 3.645(4) 4_555 no S1 S11 3.4048(13) . no S1 C33 3.578(3) 1_545 no S1 C51 3.610(4) . no S11 S91 2.76(2) . no S11 C94 2.32(3) . no S11 C35 3.685(3) 3_546 no S11 S1 3.4048(13) . no S91 S11 2.76(2) . no S91 O3 3.33(2) . no S91 C14 2.36(2) . no S91 C3 3.22(2) . no S91 O2 3.434(17) . no S91 C2 3.324(18) . no O2 C24 3.409(4) 1_545 no O2 C23 3.288(4) 2_676 no O2 S91 3.434(17) . no O2 Cl1 3.312(3) 4_464 no O2 O2 3.206(3) 2_666 no O2 C45 3.378(4) 2_666 no O3 S91 3.33(2) . no O3 C93 3.14(3) 1_565 no O3 C12 3.307(12) . no O3 C14 3.269(5) 1_565 no O3 C13 3.320(5) 2_566 no O3 C94 3.20(2) 2_566 no N21 N32 3.061(3) . no N21 N42 3.039(3) . no N22 N31 3.000(3) . no N22 N41 3.043(3) . no N31 N22 3.000(3) . no N31 N42 3.029(3) . no N32 N41 3.008(3) . no N32 N21 3.061(3) . no N41 N32 3.008(3) . no N41 N22 3.043(3) . no N42 N21 3.039(3) . no N42 N31 3.029(3) . no C2 S91 3.324(18) . no C2 C12 3.254(9) . no C3 S91 3.22(2) . no C3 C12 3.147(11) . no C11 C93 2.35(3) . no C11 C94 2.40(3) . no C12 O3 3.307(12) . no C12 C93 2.45(3) . no C12 C3 3.147(11) . no C12 C2 3.254(9) . no C12 C92 2.32(2) . no C13 O3 3.320(5) 2_566 no C13 C92 2.48(2) . no C13 Cl2 3.645(4) 4_454 no C13 C91 2.392(14) . no C13 C93 1.76(3) . no C14 S91 2.36(2) . no C14 C91 2.453(14) . no C14 C92 1.79(2) . no C14 O3 3.269(5) 1_545 no C23 O2 3.288(4) 2_676 no C23 C91 3.587(13) 1_565 no C24 O2 3.409(4) 1_565 no C33 S1 3.578(3) 1_565 no C35 C51 3.519(5) . no C35 S11 3.685(3) 3_556 no C45 O2 3.378(4) 2_666 no C51 C35 3.519(5) . no C51 S1 3.610(4) . no C91 C13 2.392(14) . no C91 C14 2.453(14) . no C91 C23 3.587(13) 1_545 no C92 C13 2.48(2) . no C92 C12 2.32(2) . no C92 C14 1.79(2) . no C93 C12 2.45(3) . no C93 C11 2.35(3) . no C93 C13 1.76(3) . no C93 O3 3.14(3) 1_545 no C94 C11 2.40(3) . no C94 S11 2.32(3) . no C94 Cl2 3.63(3) 4_454 no C94 O3 3.20(2) 2_566 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C23 H231 O2 1.000(4) 2.513(4) 3.288(4) 134.1(3) 2_676 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 N31 Mo1 S1 C1 137.37(14) no N41 Mo1 S1 C1 -141.22(14) no C2 Mo1 S1 C1 -49.49(15) no C3 Mo1 S1 C1 48.82(15) no N31 Mo1 N21 N22 39.8(2) no N31 Mo1 N21 C25 -137.0(3) no N41 Mo1 N21 N22 -42.2(2) no N41 Mo1 N21 C25 141.0(3) no C1 Mo1 N21 N22 179.0(2) no C1 Mo1 N21 C25 2.2(4) no C2 Mo1 N21 N22 -135.4(2) no C2 Mo1 N21 C25 47.8(3) no C3 Mo1 N21 N22 129.3(2) no C3 Mo1 N21 C25 -47.5(3) no S1 Mo1 N31 N32 128.61(19) no S1 Mo1 N31 C35 -56.3(3) no N21 Mo1 N31 N32 -42.3(2) no N21 Mo1 N31 C35 132.9(3) no N41 Mo1 N31 N32 42.4(2) no N41 Mo1 N31 C35 -142.5(3) no C1 Mo1 N31 N32 158.65(19) no C1 Mo1 N31 C35 -26.2(3) no C3 Mo1 N31 N32 -127.0(2) no C3 Mo1 N31 C35 48.2(3) no S1 Mo1 N41 N42 -134.65(17) no S1 Mo1 N41 C45 49.5(2) no N21 Mo1 N41 N42 38.90(18) no N21 Mo1 N41 C45 -137.0(2) no N31 Mo1 N41 N42 -45.12(18) no N31 Mo1 N41 C45 139.0(2) no C1 Mo1 N41 N42 -162.05(17) no C1 Mo1 N41 C45 22.1(3) no C2 Mo1 N41 N42 122.69(18) no C2 Mo1 N41 C45 -53.2(2) no S1 Mo1 C1 C11 177.5(5) no N21 Mo1 C1 S1 177.23(15) no N21 Mo1 C1 C11 -5.3(5) no N31 Mo1 C1 S1 -49.98(14) no N31 Mo1 C1 C11 127.5(4) no N41 Mo1 C1 S1 44.63(14) no N41 Mo1 C1 C11 -137.9(4) no C2 Mo1 C1 S1 130.09(14) no C2 Mo1 C1 C11 -52.4(4) no C3 Mo1 C1 S1 -131.50(14) no C3 Mo1 C1 C11 46.0(4) no Mo1 S1 C1 C11 -178.0(4) no C14 S11 C11 C1 178.9(3) no C14 S11 C11 C12 -0.8(5) no C11 S11 C14 C13 1.3(3) no Mo1 N21 N22 C23 -177.53(18) no Mo1 N21 N22 B1 2.8(3) no C25 N21 N22 C23 0.0(3) no C25 N21 N22 B1 -179.7(2) no Mo1 N21 C25 C24 177.2(2) no N22 N21 C25 C24 0.2(3) no N21 N22 C23 C24 -0.2(3) no B1 N22 C23 C24 179.5(3) no N21 N22 B1 N32 -60.8(3) no N21 N22 B1 N42 56.7(3) no C23 N22 B1 N32 119.6(3) no C23 N22 B1 N42 -122.9(3) no Mo1 N31 N32 C33 176.05(18) no Mo1 N31 N32 B1 1.3(3) no C35 N31 N32 C33 -0.2(3) no C35 N31 N32 B1 -174.9(2) no Mo1 N31 C35 C34 -176.1(2) no N32 N31 C35 C34 -0.4(3) no N31 N32 C33 C34 0.8(3) no B1 N32 C33 C34 174.8(3) no N31 N32 B1 N22 57.2(3) no N31 N32 B1 N42 -60.9(3) no C33 N32 B1 N22 -116.2(3) no C33 N32 B1 N42 125.7(3) no Mo1 N41 N42 C43 -176.69(17) no Mo1 N41 N42 B1 4.1(3) no C45 N41 N42 C43 0.2(3) no C45 N41 N42 B1 -179.1(2) no Mo1 N41 C45 C44 175.81(18) no N42 N41 C45 C44 -0.5(3) no N41 N42 C43 C44 0.2(3) no B1 N42 C43 C44 179.3(3) no N41 N42 B1 N22 -60.0(3) no N41 N42 B1 N32 57.7(3) no C43 N42 B1 N22 120.9(3) no C43 N42 B1 N32 -121.4(3) no S1 C1 C11 S11 -4.3(5) no S1 C1 C11 C12 175.3(5) no Mo1 C1 C11 C12 -1.4(8) no Mo1 C1 C11 S11 178.9(2) no S11 C11 C12 C13 0.2(7) no C1 C11 C12 C13 -179.5(4) no C11 C12 C13 C14 0.7(8) no C12 C13 C14 S11 -1.4(6) no N22 C23 C24 C25 0.3(3) no C23 C24 C25 N21 -0.3(3) no N32 C33 C34 C35 -1.0(3) no C33 C34 C35 N31 0.9(4) no N42 C43 C44 C45 -0.4(3) no C43 C44 C45 N41 0.6(3) no