#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008307
loop_
_publ_author_name
'Pan, G.'
'Zhuang, B.'
'Chen, J.'
_publ_section_title
;
A dimolybdenum(I) carbonyl compound with thiolate and carboxylate
bridges: tetrabutylammonium
bis(\m-benzenethiolato-S:S)hexacarbonyl-\m-pivalate-O:O'-dimolybdenum(Mo---Mo)
;
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 298
_journal_page_last 300
_journal_volume 55
_journal_year 1999
_chemical_formula_iupac '(C16 H36 N)[Mo2 (C5 H9 O2)(C6 H5 S)2 (CO)6]'
_chemical_formula_moiety 'C39 H55 Mo2 N O8 S2'
_chemical_formula_sum 'C39 H55 Mo2 N O8 S2'
_chemical_formula_weight 921.84
_chemical_name_systematic
;
tetrabutylammonium
bis(\m-benzenethiolato-S:S)hexacarbonyl-\m-pivalate-O:O'-dimolybdenum(Mo---Mo)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 104.7900(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 14.4791(2)
_cell_length_b 12.9825(2)
_cell_length_c 24.4658(3)
_cell_measurement_reflns_used 8192
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 23.26
_cell_measurement_theta_min 1.45
_cell_volume 4446.58(11)
_computing_cell_refinement 'SMART and SAINT (Siemens, 1994a)'
_computing_data_collection 'SMART (Siemens, 1996)'
_computing_data_reduction 'XPREP in SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics SHELXTL
_computing_publication_material 'Siemens SHELXTL'
_computing_structure_refinement SHELXTL
_computing_structure_solution SHELXTL
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'Siemens SMART CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.038
_diffrn_reflns_av_sigmaI/netI 0.051
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 16882
_diffrn_reflns_theta_max 23.26
_diffrn_reflns_theta_min 1.45
_diffrn_standards_decay_% 0
_exptl_absorpt_coefficient_mu 0.704
_exptl_absorpt_correction_T_max 0.862
_exptl_absorpt_correction_T_min 0.562
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.377
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1904
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.32
_exptl_crystal_size_min 0.28
_refine_diff_density_max 0.817
_refine_diff_density_min -0.622
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 1.011
_refine_ls_goodness_of_fit_obs 1.044
_refine_ls_hydrogen_treatment noref
_refine_ls_matrix_type full
_refine_ls_number_parameters 384
_refine_ls_number_reflns 6373
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.011
_refine_ls_restrained_S_obs 1.044
_refine_ls_R_factor_all 0.082
_refine_ls_R_factor_obs 0.052
_refine_ls_shift/esd_max 0.001
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^+11.5194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all 0.135
_refine_ls_wR_factor_obs 0.117
_reflns_number_observed 4577
_reflns_number_total 6373
_reflns_observed_criterion I>2\s(I)
_[local]_cod_data_source_file ta1216.cif
_[local]_cod_data_source_block gp849
_[local]_cod_cif_authors_sg_H-M P21/c
_cod_database_code 2008307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 0.0462(3) 0.0539(3) 0.0489(3) 0.0032(2) 0.0144(2) 0.0023(3)
Mo2 0.0419(3) 0.0618(4) 0.0590(4) -0.0032(3) 0.0147(3) 0.0061(3)
S1 0.0494(9) 0.0590(10) 0.0612(10) 0.0045(8) 0.0178(8) 0.0097(8)
S2 0.0522(9) 0.0534(10) 0.0535(9) 0.0013(7) 0.0212(7) 0.0029(7)
O1 0.096(4) 0.115(5) 0.116(5) -0.006(3) 0.069(4) 0.016(4)
O2 0.103(4) 0.092(4) 0.118(5) -0.025(4) 0.014(4) -0.023(4)
O3 0.076(4) 0.163(7) 0.188(8) 0.014(4) -0.038(5) 0.030(6)
O4 0.111(4) 0.068(4) 0.101(4) 0.011(3) -0.011(3) -0.023(3)
O5 0.061(3) 0.102(4) 0.121(5) 0.001(3) -0.009(3) 0.003(4)
O6 0.139(5) 0.120(5) 0.079(4) 0.040(4) 0.067(4) 0.027(3)
O7 0.052(3) 0.072(3) 0.057(3) -0.004(2) 0.019(2) 0.007(2)
O8 0.049(2) 0.078(3) 0.055(3) -0.008(2) 0.022(2) -0.001(2)
C1 0.062(4) 0.065(5) 0.090(5) 0.002(4) 0.025(4) 0.006(4)
C2 0.055(4) 0.080(6) 0.082(5) -0.011(4) 0.006(4) -0.011(4)
C3 0.049(5) 0.107(7) 0.108(7) -0.001(4) 0.007(5) 0.003(5)
C4 0.062(4) 0.067(5) 0.068(5) 0.009(4) 0.003(4) -0.002(4)
C5 0.057(4) 0.064(4) 0.067(4) -0.002(4) 0.007(4) -0.002(4)
C6 0.076(5) 0.069(5) 0.060(4) 0.021(4) 0.026(4) 0.013(4)
C11 0.055(4) 0.056(4) 0.087(5) 0.002(3) 0.024(4) 0.007(4)
C12 0.081(5) 0.079(5) 0.101(6) 0.019(4) 0.049(5) 0.022(5)
C13 0.109(7) 0.073(5) 0.133(8) 0.023(5) 0.076(7) 0.016(5)
C14 0.076(6) 0.075(6) 0.198(12) 0.014(5) 0.071(8) -0.006(7)
C15 0.072(6) 0.138(10) 0.194(13) 0.058(6) 0.018(8) -0.009(9)
C16 0.093(6) 0.128(8) 0.092(6) 0.051(6) 0.001(5) 0.000(6)
C21 0.053(4) 0.053(4) 0.065(4) 0.001(3) 0.024(3) -0.002(3)
C22 0.071(5) 0.068(5) 0.060(4) 0.004(4) 0.018(4) -0.003(4)
C23 0.102(6) 0.091(6) 0.074(5) -0.001(5) 0.042(5) -0.023(5)
C24 0.085(6) 0.093(6) 0.107(7) 0.023(5) 0.043(5) -0.009(5)
C25 0.074(5) 0.121(7) 0.087(6) 0.030(5) 0.025(5) -0.011(5)
C26 0.068(5) 0.087(5) 0.066(5) 0.014(4) 0.018(4) -0.009(4)
C31 0.051(4) 0.058(4) 0.069(5) 0.005(3) 0.029(4) 0.006(4)
C32 0.073(5) 0.068(5) 0.071(5) -0.003(4) 0.039(4) 0.006(4)
C33 0.066(5) 0.152(9) 0.102(6) 0.002(5) 0.045(5) -0.003(6)
C34 0.130(7) 0.082(6) 0.092(6) -0.020(5) 0.058(6) 0.004(5)
C35 0.098(6) 0.091(6) 0.073(5) -0.007(5) 0.044(5) -0.013(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mo1 0.30228(4) 0.81568(4) 0.17320(2) 0.0493(2) Uani d . 1 Mo
Mo2 0.14725(4) 0.71509(4) 0.09147(2) 0.0539(2) Uani d . 1 Mo
S1 0.16995(11) 0.90248(13) 0.10427(7) 0.0559(4) Uani d . 1 S
S2 0.28081(11) 0.62736(12) 0.15753(6) 0.0516(4) Uani d . 1 S
O1 0.0294(4) 0.6817(4) 0.1795(3) 0.101(2) Uani d . 1 O
O2 0.1004(4) 0.4922(5) 0.0403(3) 0.107(2) Uani d . 1 O
O3 -0.0512(5) 0.7731(6) 0.0098(4) 0.155(3) Uani d . 1 O
O4 0.3471(4) 1.0343(4) 0.2276(2) 0.100(2) Uani d . 1 O
O5 0.5096(4) 0.7642(4) 0.2454(3) 0.101(2) Uani d . 1 O
O6 0.2219(4) 0.7835(5) 0.2778(2) 0.105(2) Uani d . 1 O
O7 0.2409(3) 0.7513(3) 0.0342(2) 0.0595(11) Uani d . 1 O
O8 0.3602(3) 0.8263(3) 0.0979(2) 0.0593(11) Uani d . 1 O
C1 0.0726(5) 0.6933(5) 0.1458(3) 0.071(2) Uani d . 1 C
C2 0.1178(5) 0.5736(6) 0.0584(3) 0.074(2) Uani d . 1 C
C3 0.0224(6) 0.7534(7) 0.0372(4) 0.091(2) Uani d . 1 C
C4 0.3317(5) 0.9566(6) 0.2055(3) 0.068(2) Uani d . 1 C
C5 0.4335(5) 0.7808(5) 0.2192(3) 0.064(2) Uani d . 1 C
C6 0.2511(5) 0.7965(5) 0.2381(3) 0.067(2) Uani d . 1 C
C11 0.0796(5) 0.9664(5) 0.1295(3) 0.065(2) Uani d . 1 C
C12 0.0804(6) 0.9771(6) 0.1848(4) 0.082(2) Uani d . 1 C
H12J 0.1285(6) 0.9459(6) 0.2124(4) 0.099 Uiso calc R 1 H
C13 0.0104(7) 1.0342(6) 0.2006(4) 0.097(3) Uani d . 1 C
H13J 0.0124(7) 1.0417(6) 0.2387(4) 0.116 Uiso calc R 1 H
C14 -0.0609(7) 1.0790(7) 0.1609(6) 0.110(4) Uani d . 1 C
H14J -0.1087(7) 1.1156(7) 0.1715(6) 0.132 Uiso calc R 1 H
C15 -0.0618(7) 1.0700(9) 0.1057(6) 0.137(4) Uani d . 1 C
H15A -0.1102(7) 1.1011(9) 0.0783(6) 0.165 Uiso calc R 1 H
C16 0.0088(6) 1.0146(7) 0.0898(4) 0.108(3) Uani d . 1 C
H16A 0.0082(6) 1.0102(7) 0.0518(4) 0.130 Uiso calc R 1 H
C21 0.3676(4) 0.5673(5) 0.1264(3) 0.055(2) Uani d . 1 C
C22 0.3497(5) 0.5429(5) 0.0696(3) 0.066(2) Uani d . 1 C
H22A 0.2931(5) 0.5638(5) 0.0445(3) 0.079 Uiso calc R 1 H
C23 0.4165(6) 0.4875(6) 0.0505(3) 0.086(2) Uani d . 1 C
H23A 0.4045(6) 0.4715(6) 0.0123(3) 0.103 Uiso calc R 1 H
C24 0.4993(6) 0.4559(7) 0.0864(4) 0.092(3) Uani d . 1 C
H24A 0.5431(6) 0.4173(7) 0.0731(4) 0.110 Uiso calc R 1 H
C25 0.5180(6) 0.4815(7) 0.1431(4) 0.093(3) Uani d . 1 C
H25A 0.5752(6) 0.4615(7) 0.1678(4) 0.112 Uiso calc R 1 H
C26 0.4523(5) 0.5365(6) 0.1631(3) 0.074(2) Uani d . 1 C
H26A 0.4648(5) 0.5529(6) 0.2013(3) 0.089 Uiso calc R 1 H
C31 0.3205(5) 0.7959(5) 0.0486(3) 0.057(2) Uani d . 1 C
C32 0.3731(5) 0.8181(5) 0.0032(3) 0.067(2) Uani d . 1 C
C33 0.4774(5) 0.7876(7) 0.0246(4) 0.102(3) Uani d . 1 C
H33A 0.4818(5) 0.7146(7) 0.0312(4) 0.153 Uiso calc R 1 H
H33B 0.5051(5) 0.8233(7) 0.0593(4) 0.153 Uiso calc R 1 H
H33C 0.5111(5) 0.8054(7) -0.0031(4) 0.153 Uiso calc R 1 H
C34 0.3661(6) 0.9332(6) -0.0073(3) 0.096(3) Uani d . 1 C
H34A 0.3002(6) 0.9525(6) -0.0208(3) 0.144 Uiso calc R 1 H
H34B 0.3998(6) 0.9511(6) -0.0350(3) 0.144 Uiso calc R 1 H
H34C 0.3938(6) 0.9690(6) 0.0274(3) 0.144 Uiso calc R 1 H
C35 0.3273(6) 0.7607(6) -0.0516(3) 0.083(2) Uani d . 1 C
H35A 0.3319(6) 0.6878(6) -0.0448(3) 0.125 Uiso calc R 1 H
H35B 0.3599(6) 0.7782(6) -0.0799(3) 0.125 Uiso calc R 1 H
H35C 0.2613(6) 0.7800(6) -0.0645(3) 0.125 Uiso calc R 1 H
N 0.2035(4) 1.3326(4) 0.2311(2) 0.0651(14) Uiso d . 1 N
C111 0.2328(6) 1.4312(7) 0.2608(4) 0.096(3) Uiso d . 1 C
H11D 0.2121(6) 1.4864(7) 0.2337(4) 0.115 Uiso calc R 1 H
H11E 0.1977(6) 1.4386(7) 0.2895(4) 0.115 Uiso calc R 1 H
C112 0.3314(6) 1.4475(7) 0.2876(4) 0.101(3) Uiso d . 1 C
H11F 0.3669(6) 1.4463(7) 0.2589(4) 0.121 Uiso calc R 1 H
H11G 0.3542(6) 1.3908(7) 0.3132(4) 0.121 Uiso calc R 1 H
C113 0.3533(6) 1.5480(6) 0.3203(3) 0.092(2) Uiso d . 1 C
H11H 0.3298(6) 1.6050(6) 0.2950(3) 0.110 Uiso calc R 1 H
H11I 0.3195(6) 1.5488(6) 0.3499(3) 0.110 Uiso calc R 1 H
C114 0.4557(7) 1.5625(8) 0.3460(4) 0.128(3) Uiso d . 1 C
H11A 0.4655(7) 1.6268(8) 0.3661(4) 0.192 Uiso calc R 1 H
H11B 0.4894(7) 1.5632(8) 0.3170(4) 0.192 Uiso calc R 1 H
H11C 0.4791(7) 1.5071(8) 0.3718(4) 0.192 Uiso calc R 1 H
C121 0.0959(6) 1.3238(7) 0.2096(4) 0.099(3) Uiso d . 1 C
H12D 0.0810(6) 1.2538(7) 0.1964(4) 0.119 Uiso calc R 1 H
H12E 0.0685(6) 1.3341(7) 0.2415(4) 0.119 Uiso calc R 1 H
C122 0.0484(7) 1.3919(8) 0.1655(4) 0.112(3) Uiso d . 1 C
H12F 0.0727(7) 1.3791(8) 0.1327(4) 0.134 Uiso calc R 1 H
H12G 0.0653(7) 1.4620(8) 0.1777(4) 0.134 Uiso calc R 1 H
C123 -0.0586(8) 1.3838(9) 0.1478(5) 0.143(4) Uiso d . 1 C
H12H -0.0743(8) 1.3111(9) 0.1466(5) 0.172 Uiso calc R 1 H
H12I -0.0824(8) 1.4138(9) 0.1779(5) 0.172 Uiso calc R 1 H
C124 -0.1098(10) 1.4263(11) 0.0982(6) 0.196(6) Uiso d . 1 C
H12A -0.1766(10) 1.4138(11) 0.0939(6) 0.293 Uiso calc R 1 H
H12B -0.0904(10) 1.3956(11) 0.0672(6) 0.293 Uiso calc R 1 H
H12C -0.0983(10) 1.4991(11) 0.0987(6) 0.293 Uiso calc R 1 H
C131 0.2505(6) 1.3232(7) 0.1811(4) 0.098(3) Uiso d . 1 C
H13D 0.2350(6) 1.3858(7) 0.1590(4) 0.118 Uiso calc R 1 H
H13E 0.3190(6) 1.3239(7) 0.1972(4) 0.118 Uiso calc R 1 H
C132 0.2308(6) 1.2394(7) 0.1421(4) 0.107(3) Uiso d . 1 C
H13F 0.1633(6) 1.2401(7) 0.1229(4) 0.128 Uiso calc R 1 H
H13G 0.2440(6) 1.1754(7) 0.1631(4) 0.128 Uiso calc R 1 H
C133 0.2878(8) 1.2411(10) 0.0979(5) 0.144(4) Uiso d . 1 C
H13H 0.2684(8) 1.3022(10) 0.0751(5) 0.173 Uiso calc R 1 H
H13I 0.3542(8) 1.2507(10) 0.1179(5) 0.173 Uiso calc R 1 H
C134 0.2845(10) 1.1617(12) 0.0619(6) 0.194(6) Uiso d . 1 C
H13A 0.3248(10) 1.1765(12) 0.0372(6) 0.292 Uiso calc R 1 H
H13B 0.2200(10) 1.1520(12) 0.0399(6) 0.292 Uiso calc R 1 H
H13C 0.3065(10) 1.1002(12) 0.0830(6) 0.292 Uiso calc R 1 H
C141 0.2399(7) 1.2404(7) 0.2707(4) 0.107(3) Uiso d . 1 C
H14D 0.2125(7) 1.1778(7) 0.2516(4) 0.128 Uiso calc R 1 H
H14E 0.3086(7) 1.2358(7) 0.2767(4) 0.128 Uiso calc R 1 H
C142 0.2184(7) 1.2441(8) 0.3254(4) 0.110(3) Uiso d . 1 C
H14F 0.1496(7) 1.2460(8) 0.3195(4) 0.132 Uiso calc R 1 H
H14G 0.2441(7) 1.3075(8) 0.3442(4) 0.132 Uiso calc R 1 H
C143 0.2575(10) 1.1548(11) 0.3636(6) 0.173(5) Uiso d . 1 C
H14H 0.2244(10) 1.0922(11) 0.3481(6) 0.207 Uiso calc R 1 H
H14I 0.3247(10) 1.1460(11) 0.3654(6) 0.207 Uiso calc R 1 H
C144 0.2461(11) 1.1713(12) 0.4207(6) 0.206(6) Uiso d . 1 C
H14A 0.2716(11) 1.1133(12) 0.4441(6) 0.309 Uiso calc R 1 H
H14B 0.1795(11) 1.1788(12) 0.4192(6) 0.309 Uiso calc R 1 H
H14C 0.2797(11) 1.2326(12) 0.4364(6) 0.309 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 Mo1 C4 83.2(3) ?
C6 Mo1 C5 91.0(3) ?
C4 Mo1 C5 84.7(3) ?
C6 Mo1 O8 176.1(2) ?
C4 Mo1 O8 100.6(2) ?
C5 Mo1 O8 88.6(2) ?
C6 Mo1 S1 103.0(2) ?
C4 Mo1 S1 84.4(2) ?
C5 Mo1 S1 161.1(2) ?
O8 Mo1 S1 78.27(12) ?
C6 Mo1 S2 86.6(2) ?
C4 Mo1 S2 165.9(2) ?
C5 Mo1 S2 85.8(2) ?
O8 Mo1 S2 89.55(12) ?
S1 Mo1 S2 107.36(6) yes
C6 Mo1 Mo2 96.7(2) ?
C4 Mo1 Mo2 137.2(2) ?
C5 Mo1 Mo2 137.9(2) ?
O8 Mo1 Mo2 81.13(11) yes
S1 Mo1 Mo2 53.76(4) ?
S2 Mo1 Mo2 53.63(4) ?
C1 Mo2 C2 92.6(3) ?
C1 Mo2 C3 85.7(3) ?
C2 Mo2 C3 84.1(3) ?
C1 Mo2 O7 174.7(2) ?
C2 Mo2 O7 92.3(2) ?
C3 Mo2 O7 96.9(3) ?
C1 Mo2 S2 87.9(2) ?
C2 Mo2 S2 83.8(2) ?
C3 Mo2 S2 166.1(3) ?
O7 Mo2 S2 90.50(11) ?
C1 Mo2 S1 97.8(2) ?
C2 Mo2 S1 164.1(2) ?
C3 Mo2 S1 84.7(3) ?
O7 Mo2 S1 77.83(12) ?
S2 Mo2 S1 108.45(6) yes
C1 Mo2 Mo1 93.5(2) ?
C2 Mo2 Mo1 137.3(2) ?
C3 Mo2 Mo1 138.4(3) ?
O7 Mo2 Mo1 81.45(11) yes
S2 Mo2 Mo1 54.31(4) ?
S1 Mo2 Mo1 54.16(4) ?
C11 S1 Mo2 114.6(2) ?
C11 S1 Mo1 118.9(3) ?
Mo2 S1 Mo1 72.08(5) yes
C21 S2 Mo2 116.0(2) ?
C21 S2 Mo1 114.7(2) ?
Mo2 S2 Mo1 72.06(5) yes
C31 O7 Mo2 125.5(4) ?
C31 O8 Mo1 126.8(4) ?
O1 C1 Mo2 178.2(6) ?
O2 C2 Mo2 178.7(7) ?
O3 C3 Mo2 174.7(8) ?
O4 C4 Mo1 174.8(7) ?
O5 C5 Mo1 177.7(6) ?
O6 C6 Mo1 178.4(6) ?
C12 C11 C16 118.3(7) ?
C12 C11 S1 124.8(6) ?
C16 C11 S1 116.6(6) ?
C11 C12 C13 120.8(8) ?
C14 C13 C12 120.3(9) ?
C13 C14 C15 119.4(9) ?
C14 C15 C16 120.4(10) ?
C11 C16 C15 120.7(9) ?
C26 C21 C22 119.6(6) ?
C26 C21 S2 116.7(5) ?
C22 C21 S2 123.4(5) ?
C23 C22 C21 119.4(7) ?
C24 C23 C22 121.3(7) ?
C23 C24 C25 119.4(7) ?
C26 C25 C24 120.3(8) ?
C25 C26 C21 119.9(7) ?
O7 C31 O8 125.1(6) yes
O7 C31 C32 118.4(6) ?
O8 C31 C32 116.6(6) ?
C34 C32 C33 109.5(7) ?
C34 C32 C31 106.5(6) ?
C33 C32 C31 109.7(6) ?
C34 C32 C35 109.7(6) ?
C33 C32 C35 110.2(6) ?
C31 C32 C35 111.2(6) ?
C111 N C121 112.1(6) ?
C111 N C141 110.7(6) ?
C121 N C141 108.3(6) ?
C111 N C131 109.1(6) ?
C121 N C131 109.9(6) ?
C141 N C131 106.6(6) ?
C112 C111 N 118.8(7) ?
C111 C112 C113 114.7(7) ?
C114 C113 C112 112.8(8) ?
C122 C121 N 118.0(7) ?
C121 C122 C123 115.9(9) ?
C124 C123 C122 120.9(11) ?
C132 C131 N 122.4(7) ?
C131 C132 C133 114.4(8) ?
C134 C133 C132 121.3(12) ?
C142 C141 N 115.7(7) ?
C141 C142 C143 114.4(9) ?
C144 C143 C142 111.4(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 C6 1.932(7) yes
Mo1 C4 1.995(8) yes
Mo1 C5 1.998(7) yes
Mo1 O8 2.215(4) yes
Mo1 S1 2.477(2) yes
Mo1 S2 2.482(2) yes
Mo1 Mo2 2.9071(8) yes
Mo2 C1 1.936(8) yes
Mo2 C2 2.009(8) yes
Mo2 C3 2.013(8) yes
Mo2 O7 2.234(4) yes
Mo2 S2 2.460(2) yes
Mo2 S1 2.464(2) yes
S1 C11 1.787(7) ?
S2 C21 1.804(6) ?
O1 C1 1.166(8) ?
O2 C2 1.149(8) ?
O3 C3 1.135(9) ?
O4 C4 1.139(8) ?
O5 C5 1.146(8) ?
O6 C6 1.167(7) ?
O7 C31 1.257(7) yes
O8 C31 1.260(7) yes
C11 C12 1.356(9) ?
C11 C16 1.370(10) ?
C12 C13 1.389(10) ?
C13 C14 1.355(13) ?
C14 C15 1.351(14) ?
C15 C16 1.384(12) ?
C21 C26 1.381(9) ?
C21 C22 1.383(9) ?
C22 C23 1.379(9) ?
C23 C24 1.356(11) ?
C24 C25 1.384(11) ?
C25 C26 1.375(9) ?
C31 C32 1.526(8) ?
C32 C34 1.516(10) ?
C32 C33 1.519(10) ?
C32 C35 1.528(9) ?
N C111 1.480(9) ?
N C121 1.517(9) ?
N C141 1.546(10) ?
N C131 1.548(9) ?
C111 C112 1.426(10) ?
C112 C113 1.521(11) ?
C113 C114 1.467(11) ?
C121 C122 1.427(11) ?
C122 C123 1.502(12) ?
C123 C124 1.367(15) ?
C131 C132 1.427(11) ?
C132 C133 1.518(13) ?
C133 C134 1.35(2) ?
C141 C142 1.449(11) ?
C142 C143 1.507(14) ?
C143 C144 1.46(2) ?