#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063472.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_4063472
loop_
_publ_author_name
'Ojo, Wilfried-Solo'
'Pétillon, François Y.'
'Schollhammer, P.'
'Talarmin, Jean'
_publ_section_title
;
 Carbon--Sulfur and Carbon--Halogen Bond Cleavage of Acyclic or Cyclic
 Thioethers, Thiophenes, and Dihaloalkanes with the Trithiolato-Bridged
 Cation [Mo2Cp2(μ-SMe)3(MeCN)2]+
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              448
_journal_page_last               462
_journal_paper_doi               10.1021/om900901s
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
;
        C16 H24 Cl Mo2 S4 1+, C24 H20 B 1-
;
_chemical_formula_sum            'C40 H44 B Cl Mo2 S4'
_chemical_formula_weight         891.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-03-20T16:56:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.258(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4536(5)
_cell_length_b                   30.7462(12)
_cell_length_c                   12.7894(6)
_cell_measurement_reflns_used    8472
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.19
_cell_volume                     3717.4(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method
;
        stepped phi-scan over 360 deg
        step 0.75 deg, exposure time 60 s
;
_diffrn_orient_matrix_UB_11      0.0721737038
_diffrn_orient_matrix_UB_12      -0.0007371355
_diffrn_orient_matrix_UB_13      0.0151732391
_diffrn_orient_matrix_UB_21      -0.004499307
_diffrn_orient_matrix_UB_22      -0.022912592
_diffrn_orient_matrix_UB_23      0.0053727205
_diffrn_orient_matrix_UB_31      0.0198576602
_diffrn_orient_matrix_UB_32      -0.0025308398
_diffrn_orient_matrix_UB_33      -0.0530504448
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23625
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of plate, face (0 1 0)'
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+2.0826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                4597
_reflns_number_total             5876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900901s_si_002.cif
_cod_data_source_block           mu2s-a-compound13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4063472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
C1 C 0.5114(4) 0.10519(13) 0.8108(3) 0.0374(10) Uani 1 1 d . . .
H1A H 0.4318 0.1005 0.7628 0.056 Uiso 1 1 calc R . .
H1B H 0.4898 0.1294 0.8578 0.056 Uiso 1 1 calc R . .
H1C H 0.5276 0.0788 0.8519 0.056 Uiso 1 1 calc R . .
C2 C 0.8688(5) -0.00736(12) 0.8894(4) 0.0482(11) Uani 1 1 d . . .
H2A H 0.8237 -0.0348 0.8688 0.072 Uiso 1 1 calc R . .
H2B H 0.88 -0.0066 0.9656 0.072 Uiso 1 1 calc R . .
H2C H 0.9619 -0.0052 0.8565 0.072 Uiso 1 1 calc R . .
C3 C 0.8322(4) 0.15986(11) 0.5249(3) 0.0356(9) Uani 1 1 d . . .
H3A H 0.8723 0.1744 0.4626 0.043 Uiso 1 1 calc R . .
H3B H 0.7281 0.1592 0.5159 0.043 Uiso 1 1 calc R . .
C4 C 0.8668(4) 0.18755(11) 0.6206(3) 0.0335(9) Uani 1 1 d . . .
H4A H 0.7771 0.1947 0.6564 0.04 Uiso 1 1 calc R . .
H4B H 0.9086 0.2153 0.5964 0.04 Uiso 1 1 calc R . .
C5 C 1.0814(4) 0.11640(12) 0.5362(3) 0.0370(10) Uani 1 1 d . . .
H5A H 1.1331 0.0886 0.5442 0.044 Uiso 1 1 calc R . .
H5B H 1.1117 0.1297 0.4694 0.044 Uiso 1 1 calc R . .
C6 C 1.1244(4) 0.14684(12) 0.6263(3) 0.0381(10) Uani 1 1 d . . .
H6A H 1.1673 0.1733 0.5957 0.046 Uiso 1 1 calc R . .
H6B H 1.1988 0.1321 0.668 0.046 Uiso 1 1 calc R . .
C11 C 0.5838(4) 0.02429(12) 0.6071(3) 0.0354(9) Uani 1 1 d . . .
H11 H 0.4946 0.0353 0.6287 0.043 Uiso 1 1 calc R . .
C12 C 0.6637(4) 0.03951(12) 0.5215(3) 0.0357(10) Uani 1 1 d . . .
H12 H 0.6382 0.0625 0.4756 0.043 Uiso 1 1 calc R . .
C13 C 0.7913(4) 0.01377(11) 0.5164(3) 0.0353(9) Uani 1 1 d . . .
H13 H 0.8651 0.0164 0.4666 0.042 Uiso 1 1 calc R . .
C14 C 0.7848(4) -0.01580(11) 0.5993(3) 0.0350(9) Uani 1 1 d . . .
H14 H 0.8551 -0.0368 0.6157 0.042 Uiso 1 1 calc R . .
C15 C 0.6581(4) -0.00961(11) 0.6547(3) 0.0314(9) Uani 1 1 d . . .
H15 H 0.6283 -0.0257 0.7141 0.038 Uiso 1 1 calc R . .
C21 C 0.8847(5) 0.09717(14) 1.0127(3) 0.0462(11) Uani 1 1 d . . .
H21 H 0.8535 0.0712 1.0457 0.055 Uiso 1 1 calc R . .
C22 C 1.0240(5) 0.10666(13) 0.9844(3) 0.0411(10) Uani 1 1 d . . .
H22 H 1.1034 0.0883 0.9956 0.049 Uiso 1 1 calc R . .
C23 C 1.0271(4) 0.14761(12) 0.9369(3) 0.0357(9) Uani 1 1 d . . .
H23 H 1.1084 0.1619 0.9101 0.043 Uiso 1 1 calc R . .
C24 C 0.8865(4) 0.16397(12) 0.9361(3) 0.0344(9) Uani 1 1 d . . .
H24 H 0.8568 0.1911 0.9082 0.041 Uiso 1 1 calc R . .
C25 C 0.7987(4) 0.13272(14) 0.9838(3) 0.0414(10) Uani 1 1 d . . .
H25 H 0.6996 0.1352 0.9945 0.05 Uiso 1 1 calc R . .
C30 C 0.4523(3) 0.17514(11) 0.3450(3) 0.0236(8) Uani 1 1 d . . .
C31 C 0.4977(4) 0.21631(11) 0.3771(3) 0.0294(9) Uani 1 1 d . . .
H31 H 0.5147 0.2378 0.3253 0.035 Uiso 1 1 calc R . .
C32 C 0.5191(4) 0.22719(12) 0.4815(3) 0.0350(10) Uani 1 1 d . . .
H32 H 0.5507 0.2556 0.4994 0.042 Uiso 1 1 calc R . .
C33 C 0.4950(4) 0.19742(13) 0.5583(3) 0.0356(9) Uani 1 1 d . . .
H33 H 0.5096 0.2049 0.6296 0.043 Uiso 1 1 calc R . .
C34 C 0.4490(3) 0.15613(12) 0.5314(3) 0.0308(9) Uani 1 1 d . . .
H34 H 0.4318 0.1351 0.5842 0.037 Uiso 1 1 calc R . .
C35 C 0.4283(3) 0.14578(12) 0.4279(3) 0.0271(8) Uani 1 1 d . . .
H35 H 0.3962 0.1173 0.4112 0.033 Uiso 1 1 calc R . .
C40 C 0.4744(3) 0.19206(10) 0.1325(3) 0.0229(8) Uani 1 1 d . . .
C41 C 0.6073(4) 0.21204(11) 0.1369(3) 0.0292(8) Uani 1 1 d . . .
H41 H 0.6623 0.209 0.1988 0.035 Uiso 1 1 calc R . .
C42 C 0.6624(4) 0.23614(11) 0.0544(4) 0.0406(11) Uani 1 1 d . . .
H42 H 0.7529 0.2493 0.0613 0.049 Uiso 1 1 calc R . .
C43 C 0.5875(5) 0.24093(12) -0.0362(4) 0.0449(11) Uani 1 1 d . . .
H43 H 0.6246 0.2576 -0.0922 0.054 Uiso 1 1 calc R . .
C44 C 0.4574(5) 0.22133(12) -0.0452(3) 0.0414(10) Uani 1 1 d . . .
H44 H 0.4048 0.2239 -0.1084 0.05 Uiso 1 1 calc R . .
C45 C 0.4023(4) 0.19754(11) 0.0384(3) 0.0317(9) Uani 1 1 d . . .
H45 H 0.3117 0.1845 0.0306 0.038 Uiso 1 1 calc R . .
C50 C 0.4887(3) 0.11214(10) 0.1993(3) 0.0218(8) Uani 1 1 d . . .
C51 C 0.6003(3) 0.09408(10) 0.2546(3) 0.0240(8) Uani 1 1 d . . .
H51 H 0.6368 0.1095 0.3132 0.029 Uiso 1 1 calc R . .
C52 C 0.6613(4) 0.05446(11) 0.2283(3) 0.0309(9) Uani 1 1 d . . .
H52 H 0.7371 0.0433 0.2693 0.037 Uiso 1 1 calc R . .
C53 C 0.6129(4) 0.03132(11) 0.1438(3) 0.0353(10) Uani 1 1 d . . .
H53 H 0.6531 0.004 0.1261 0.042 Uiso 1 1 calc R . .
C54 C 0.5046(4) 0.04879(11) 0.0851(3) 0.0338(9) Uani 1 1 d . . .
H54 H 0.4707 0.0337 0.0252 0.041 Uiso 1 1 calc R . .
C55 C 0.4446(4) 0.08814(11) 0.1127(3) 0.0287(8) Uani 1 1 d . . .
H55 H 0.3699 0.0993 0.0707 0.034 Uiso 1 1 calc R . .
C60 C 0.2418(3) 0.15684(10) 0.2243(2) 0.0213(7) Uani 1 1 d . . .
C61 C 0.1679(4) 0.11849(11) 0.2445(3) 0.0255(8) Uani 1 1 d . . .
H61 H 0.2203 0.0924 0.2539 0.031 Uiso 1 1 calc R . .
C62 C 0.0219(4) 0.11659(12) 0.2515(3) 0.0301(9) Uani 1 1 d . . .
H62 H -0.0237 0.0896 0.265 0.036 Uiso 1 1 calc R . .
C63 C -0.0575(4) 0.15411(12) 0.2388(3) 0.0311(9) Uani 1 1 d . . .
H63 H -0.1577 0.1533 0.2435 0.037 Uiso 1 1 calc R . .
C64 C 0.0115(4) 0.19255(12) 0.2195(3) 0.0320(9) Uani 1 1 d . . .
H64 H -0.0415 0.2186 0.2106 0.038 Uiso 1 1 calc R . .
C65 C 0.1572(4) 0.19378(11) 0.2127(3) 0.0272(8) Uani 1 1 d . . .
H65 H 0.2018 0.2209 0.1996 0.033 Uiso 1 1 calc R . .
B B 0.4155(4) 0.15992(12) 0.2257(3) 0.0218(9) Uani 1 1 d . . .
S1 S 0.67134(9) 0.11805(3) 0.73529(7) 0.0256(2) Uani 1 1 d . . .
Cl1 Cl 1.04057(9) 0.05350(3) 0.73216(7) 0.0312(2) Uani 1 1 d . . .
S2 S 0.75889(10) 0.03808(3) 0.84752(7) 0.0269(2) Uani 1 1 d . . .
S3 S 0.89516(9) 0.10487(3) 0.52796(7) 0.0290(2) Uani 1 1 d . . .
S4 S 0.98520(9) 0.16373(3) 0.71468(7) 0.0289(2) Uani 1 1 d . . .
Mo1 Mo 0.79383(3) 0.054909(9) 0.66365(2) 0.02129(9) Uani 1 1 d . . .
Mo2 Mo 0.88880(3) 0.105894(9) 0.83046(2) 0.02224(9) Uani 1 1 d . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 S3 116.0(3) . . ?
C3 C4 S4 116.1(3) . . ?
C6 C5 S3 114.8(3) . . ?
C5 C6 S4 116.8(3) . . ?
C15 C11 C12 108.4(4) . . ?
C15 C11 Mo1 74.8(2) . . ?
C12 C11 Mo1 69.2(2) . . ?
C11 C12 C13 107.7(3) . . ?
C11 C12 Mo1 74.6(2) . . ?
C13 C12 Mo1 72.4(2) . . ?
C14 C13 C12 106.4(3) . . ?
C14 C13 Mo1 74.5(2) . . ?
C12 C13 Mo1 70.3(2) . . ?
C13 C14 C15 109.6(4) . . ?
C13 C14 Mo1 70.1(2) . . ?
C15 C14 Mo1 74.1(2) . . ?
C11 C15 C14 108.0(3) . . ?
C11 C15 Mo1 70.50(19) . . ?
C14 C15 Mo1 71.02(19) . . ?
C22 C21 C25 108.2(4) . . ?
C22 C21 Mo2 72.5(2) . . ?
C25 C21 Mo2 70.3(2) . . ?
C21 C22 C23 108.8(4) . . ?
C21 C22 Mo2 72.8(2) . . ?
C23 C22 Mo2 69.9(2) . . ?
C22 C23 C24 107.5(4) . . ?
C22 C23 Mo2 74.9(2) . . ?
C24 C23 Mo2 70.13(19) . . ?
C25 C24 C23 107.9(4) . . ?
C25 C24 Mo2 74.1(2) . . ?
C23 C24 Mo2 73.2(2) . . ?
C24 C25 C21 107.5(4) . . ?
C24 C25 Mo2 69.7(2) . . ?
C21 C25 Mo2 74.3(2) . . ?
C31 C30 C35 114.1(3) . . ?
C31 C30 B 126.7(3) . . ?
C35 C30 B 119.0(3) . . ?
C32 C31 C30 122.9(3) . . ?
C33 C32 C31 120.4(4) . . ?
C32 C33 C34 119.4(4) . . ?
C35 C34 C33 119.6(4) . . ?
C34 C35 C30 123.5(3) . . ?
C45 C40 C41 114.7(3) . . ?
C45 C40 B 122.2(3) . . ?
C41 C40 B 122.7(3) . . ?
C42 C41 C40 122.9(4) . . ?
C43 C42 C41 120.4(4) . . ?
C42 C43 C44 119.1(4) . . ?
C43 C44 C45 120.1(4) . . ?
C40 C45 C44 122.9(4) . . ?
C51 C50 C55 114.8(3) . . ?
C51 C50 B 124.7(3) . . ?
C55 C50 B 120.5(3) . . ?
C50 C51 C52 123.0(3) . . ?
C53 C52 C51 120.6(3) . . ?
C52 C53 C54 118.2(3) . . ?
C53 C54 C55 120.5(3) . . ?
C54 C55 C50 123.0(3) . . ?
C61 C60 C65 114.8(3) . . ?
C61 C60 B 123.2(3) . . ?
C65 C60 B 121.7(3) . . ?
C62 C61 C60 123.2(3) . . ?
C63 C62 C61 119.8(3) . . ?
C64 C63 C62 118.7(3) . . ?
C63 C64 C65 120.6(3) . . ?
C64 C65 C60 122.8(3) . . ?
C30 B C60 103.6(3) . . ?
C30 B C40 115.7(3) . . ?
C60 B C40 111.6(3) . . ?
C30 B C50 110.9(3) . . ?
C60 B C50 111.4(3) . . ?
C40 B C50 104.0(3) . . ?
C1 S1 Mo2 113.70(13) . . ?
C1 S1 Mo1 114.72(13) . . ?
Mo2 S1 Mo1 70.23(2) . . ?
Mo1 Cl1 Mo2 68.08(2) . . ?
C2 S2 Mo2 113.38(14) . . ?
C2 S2 Mo1 111.60(16) . . ?
Mo2 S2 Mo1 70.11(2) . . ?
C3 S3 C5 98.06(18) . . ?
C3 S3 Mo1 117.66(13) . . ?
C5 S3 Mo1 117.18(14) . . ?
C4 S4 C6 98.70(18) . . ?
C4 S4 Mo2 117.46(12) . . ?
C6 S4 Mo2 115.76(13) . . ?
C12 Mo1 C13 37.37(14) . . ?
C12 Mo1 C11 36.13(13) . . ?
C13 Mo1 C11 60.50(14) . . ?
C12 Mo1 C14 59.76(14) . . ?
C13 Mo1 C14 35.41(13) . . ?
C11 Mo1 C14 58.56(14) . . ?
C12 Mo1 C15 59.20(13) . . ?
C13 Mo1 C15 59.25(13) . . ?
C11 Mo1 C15 34.69(12) . . ?
C14 Mo1 C15 34.91(13) . . ?
C12 Mo1 S2 131.54(10) . . ?
C13 Mo1 S2 133.09(10) . . ?
C11 Mo1 S2 95.48(10) . . ?
C14 Mo1 S2 97.95(10) . . ?
C15 Mo1 S2 78.01(9) . . ?
C12 Mo1 S1 102.29(11) . . ?
C13 Mo1 S1 138.75(10) . . ?
C11 Mo1 S1 91.89(10) . . ?
C14 Mo1 S1 149.25(10) . . ?
C15 Mo1 S1 115.28(10) . . ?
S2 Mo1 S1 74.90(3) . . ?
C12 Mo1 Cl1 142.39(11) . . ?
C13 Mo1 Cl1 106.78(11) . . ?
C11 Mo1 Cl1 154.95(10) . . ?
C14 Mo1 Cl1 98.11(10) . . ?
C15 Mo1 Cl1 120.66(10) . . ?
S2 Mo1 Cl1 77.70(3) . . ?
S1 Mo1 Cl1 109.10(3) . . ?
C12 Mo1 S3 77.19(10) . . ?
C13 Mo1 S3 76.70(10) . . ?
C11 Mo1 S3 111.29(10) . . ?
C14 Mo1 S3 109.93(10) . . ?
C15 Mo1 S3 133.50(9) . . ?
S2 Mo1 S3 148.48(3) . . ?
S1 Mo1 S3 87.47(3) . . ?
Cl1 Mo1 S3 83.92(3) . . ?
C12 Mo1 Mo2 155.75(10) . . ?
C13 Mo1 Mo2 161.68(10) . . ?
C11 Mo1 Mo2 137.78(10) . . ?
C14 Mo1 Mo2 143.72(10) . . ?
C15 Mo1 Mo2 132.87(9) . . ?
S2 Mo1 Mo2 54.92(2) . . ?
S1 Mo1 Mo2 54.42(2) . . ?
Cl1 Mo1 Mo2 56.16(2) . . ?
S3 Mo1 Mo2 93.57(2) . . ?
C24 Mo2 C23 36.67(13) . . ?
C24 Mo2 C25 36.22(14) . . ?
C23 Mo2 C25 60.10(14) . . ?
C24 Mo2 C22 59.46(14) . . ?
C23 Mo2 C22 35.19(13) . . ?
C25 Mo2 C22 58.77(15) . . ?
C24 Mo2 C21 59.46(14) . . ?
C23 Mo2 C21 58.86(14) . . ?
C25 Mo2 C21 35.37(15) . . ?
C22 Mo2 C21 34.68(15) . . ?
C24 Mo2 S1 99.79(10) . . ?
C23 Mo2 S1 134.38(10) . . ?
C25 Mo2 S1 93.24(11) . . ?
C22 Mo2 S1 151.95(11) . . ?
C21 Mo2 S1 120.06(12) . . ?
C24 Mo2 S2 128.59(10) . . ?
C23 Mo2 S2 135.90(10) . . ?
C25 Mo2 S2 92.40(10) . . ?
C22 Mo2 S2 101.96(10) . . ?
C21 Mo2 S2 78.59(10) . . ?
S1 Mo2 S2 75.43(3) . . ?
C24 Mo2 S4 78.10(10) . . ?
C23 Mo2 S4 75.09(10) . . ?
C25 Mo2 S4 112.95(11) . . ?
C22 Mo2 S4 107.03(11) . . ?
C21 Mo2 S4 132.85(10) . . ?
S1 Mo2 S4 84.42(3) . . ?
S2 Mo2 S4 148.51(3) . . ?
C24 Mo2 Cl1 145.53(10) . . ?
C23 Mo2 Cl1 109.51(10) . . ?
C25 Mo2 Cl1 151.33(12) . . ?
C22 Mo2 Cl1 96.72(11) . . ?
C21 Mo2 Cl1 115.96(12) . . ?
S1 Mo2 Cl1 109.61(3) . . ?
S2 Mo2 Cl1 77.51(3) . . ?
S4 Mo2 Cl1 87.06(3) . . ?
C24 Mo2 Mo1 154.76(10) . . ?
C23 Mo2 Mo1 162.57(10) . . ?
C25 Mo2 Mo1 137.32(10) . . ?
C22 Mo2 Mo1 145.09(10) . . ?
C21 Mo2 Mo1 133.47(10) . . ?
S1 Mo2 Mo1 55.35(2) . . ?
S2 Mo2 Mo1 54.97(2) . . ?
S4 Mo2 Mo1 93.66(2) . . ?
Cl1 Mo2 Mo1 55.76(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 S1 1.840(3) . ?
C2 S2 1.820(4) . ?
C3 C4 1.525(5) . ?
C3 S3 1.793(4) . ?
C4 S4 1.795(4) . ?
C5 C6 1.539(5) . ?
C5 S3 1.798(4) . ?
C6 S4 1.814(4) . ?
C11 C15 1.395(5) . ?
C11 C12 1.413(5) . ?
C11 Mo1 2.310(3) . ?
C12 C13 1.445(5) . ?
C12 Mo1 2.241(4) . ?
C13 C14 1.398(5) . ?
C13 Mo1 2.269(3) . ?
C14 C15 1.408(5) . ?
C14 Mo1 2.326(3) . ?
C15 Mo1 2.365(3) . ?
C21 C22 1.397(6) . ?
C21 C25 1.411(6) . ?
C21 Mo2 2.346(4) . ?
C22 C23 1.398(5) . ?
C22 Mo2 2.342(4) . ?
C23 C24 1.422(5) . ?
C23 Mo2 2.279(3) . ?
C24 C25 1.410(5) . ?
C24 Mo2 2.239(3) . ?
C25 Mo2 2.295(4) . ?
C30 C31 1.398(5) . ?
C30 C35 1.411(5) . ?
C30 B 1.632(5) . ?
C31 C32 1.391(5) . ?
C32 C33 1.362(5) . ?
C33 C34 1.385(5) . ?
C34 C35 1.375(5) . ?
C40 C45 1.391(5) . ?
C40 C41 1.399(5) . ?
C40 B 1.647(5) . ?
C41 C42 1.392(5) . ?
C42 C43 1.363(6) . ?
C43 C44 1.374(6) . ?
C44 C45 1.398(5) . ?
C50 C51 1.384(5) . ?
C50 C55 1.393(5) . ?
C50 B 1.659(5) . ?
C51 C52 1.390(5) . ?
C52 C53 1.371(5) . ?
C53 C54 1.376(5) . ?
C54 C55 1.383(5) . ?
C60 C61 1.395(4) . ?
C60 C65 1.397(5) . ?
C60 B 1.645(5) . ?
C61 C62 1.385(5) . ?
C62 C63 1.385(5) . ?
C63 C64 1.373(5) . ?
C64 C65 1.381(5) . ?
S1 Mo2 2.4134(9) . ?
S1 Mo1 2.4410(9) . ?
Cl1 Mo1 2.4884(9) . ?
Cl1 Mo2 2.5002(9) . ?
S2 Mo2 2.4301(9) . ?
S2 Mo1 2.4318(9) . ?
S3 Mo1 2.5108(9) . ?
S4 Mo2 2.4894(9) . ?
Mo1 Mo2 2.7924(4) . ?
