#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063471.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_4063471
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 S3 1+, F6 P 1-'
_chemical_formula_sum            'C16 H24 Cl F6 Mo2 P S3'
_chemical_formula_weight         684.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2008-03-20T16:28:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.456(7)
_cell_angle_beta                 89.075(5)
_cell_angle_gamma                81.857(8)
_cell_formula_units_Z            4
_cell_length_a                   10.8501(8)
_cell_length_b                   13.5873(15)
_cell_length_c                   17.1418(10)
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.832
_cell_measurement_theta_min      2.6534
_cell_volume                     2325.1(4)
_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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method
;
        stepped phi-scan over 360 deg
        step 1 deg, exposure time 5 s
;
_diffrn_orient_matrix_UB_11      -0.002564256
_diffrn_orient_matrix_UB_12      -0.0534151075
_diffrn_orient_matrix_UB_13      0.0037567431
_diffrn_orient_matrix_UB_21      -0.0634658104
_diffrn_orient_matrix_UB_22      0.0143718537
_diffrn_orient_matrix_UB_23      -0.0140207138
_diffrn_orient_matrix_UB_31      0.0182041866
_diffrn_orient_matrix_UB_32      0.0125797035
_diffrn_orient_matrix_UB_33      -0.0421463786
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12430
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.5537
_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            'dark red'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'planar fragment'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+9.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                4042
_reflns_number_total             5776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900901s_si_002.cif
_cod_data_source_block           kso-f-compound10
_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_cell_volume        2325.1(3)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.0398(11) 0.2797(9) 0.4198(7) 0.066(3) Uani 1 1 d . . .
H1A H -0.0399 0.2059 0.424 0.099 Uiso 1 1 calc R . .
H1B H -0.1254 0.3132 0.4214 0.099 Uiso 1 1 calc R . .
H1C H 0.01 0.28 0.4669 0.099 Uiso 1 1 calc R . .
C2 C 0.0614(9) 0.4568(7) 0.1314(6) 0.046(3) Uani 1 1 d . . .
H2A H 0.0731 0.4934 0.0713 0.07 Uiso 1 1 calc R . .
H2B H -0.0211 0.4833 0.1458 0.07 Uiso 1 1 calc R . .
H2C H 0.0683 0.3796 0.1444 0.07 Uiso 1 1 calc R . .
C3 C 0.4301(9) 0.5658(9) 0.2363(6) 0.057(3) Uani 1 1 d . . .
H3A H 0.4626 0.5218 0.2034 0.069 Uiso 1 1 calc R . .
H3B H 0.3797 0.6323 0.1983 0.069 Uiso 1 1 calc R . .
C4 C 0.5323(15) 0.5900(15) 0.2780(9) 0.133(8) Uani 1 1 d . . .
H4A H 0.6091 0.5823 0.2475 0.159 Uiso 1 1 calc R . .
H4B H 0.5136 0.666 0.2718 0.159 Uiso 1 1 calc R . .
C5 C 0.5581(11) 0.5282(11) 0.3638(8) 0.077(4) Uani 1 1 d . . .
H5A H 0.5933 0.5712 0.3912 0.093 Uiso 1 1 calc R . .
H5B H 0.6206 0.4651 0.3697 0.093 Uiso 1 1 calc R . .
C6 C 0.4402(9) 0.4920(8) 0.4060(6) 0.046(2) Uani 1 1 d . . .
H6A H 0.4008 0.5417 0.4323 0.055 Uiso 1 1 calc R . .
H6B H 0.4584 0.4193 0.4497 0.055 Uiso 1 1 calc R . .
C11 C 0.3735(13) 0.1680(9) 0.3935(8) 0.069(4) Uani 1 1 d . . .
H11 H 0.3824 0.1337 0.4528 0.083 Uiso 1 1 calc R . .
C12 C 0.2780(14) 0.1593(8) 0.3387(10) 0.085(4) Uani 1 1 d . . .
H12 H 0.2128 0.1169 0.3556 0.102 Uiso 1 1 calc R . .
C13 C 0.2997(17) 0.2243(11) 0.2571(9) 0.084(4) Uani 1 1 d . . .
H13 H 0.2507 0.2344 0.2086 0.101 Uiso 1 1 calc R . .
C14 C 0.4030(14) 0.2716(10) 0.2579(9) 0.079(4) Uani 1 1 d . . .
H14 H 0.4387 0.3197 0.2108 0.095 Uiso 1 1 calc R . .
C15 C 0.4458(12) 0.2342(10) 0.3431(8) 0.066(3) Uani 1 1 d . . .
H15 H 0.517 0.2539 0.3618 0.08 Uiso 1 1 calc R . .
C21 C -0.0372(15) 0.5971(11) 0.3730(9) 0.082(5) Uani 1 1 d . . .
H21 H -0.072 0.5603 0.425 0.098 Uiso 1 1 calc R . .
C22 C -0.0846(11) 0.6107(10) 0.2955(10) 0.068(4) Uani 1 1 d . . .
H22 H -0.1566 0.585 0.284 0.081 Uiso 1 1 calc R . .
C23 C -0.0090(13) 0.6678(9) 0.2385(8) 0.069(4) Uani 1 1 d . . .
H23 H -0.0189 0.6882 0.1794 0.083 Uiso 1 1 calc R . .
C24 C 0.0833(13) 0.6917(9) 0.2781(13) 0.092(5) Uani 1 1 d . . .
H24 H 0.1465 0.733 0.2516 0.11 Uiso 1 1 calc R . .
C25 C 0.0692(16) 0.6452(12) 0.3638(11) 0.088(5) Uani 1 1 d . . .
H25 H 0.1217 0.6461 0.4073 0.105 Uiso 1 1 calc R . .
Cl1 Cl 0.1967(2) 0.36792(17) 0.45587(14) 0.0404(6) Uani 1 1 d . . .
S1 S 0.0281(2) 0.35523(19) 0.32024(16) 0.0454(6) Uani 1 1 d . . .
S2 S 0.1807(2) 0.48274(18) 0.19199(14) 0.0373(6) Uani 1 1 d . . .
S3 S 0.3388(2) 0.49227(18) 0.32163(15) 0.0387(6) Uani 1 1 d . . .
Mo1 Mo 0.25500(8) 0.33779(6) 0.32327(5) 0.0362(3) Uani 1 1 d . . .
Mo2 Mo 0.11368(7) 0.51161(6) 0.31940(5) 0.0331(3) Uani 1 1 d . . .
C51 C 1.1259(10) 0.0591(12) 0.1924(9) 0.089(4) Uani 1 1 d . . .
H51A H 1.1772 0.0387 0.244 0.134 Uiso 1 1 calc R . .
H51B H 1.1707 0.1013 0.1445 0.134 Uiso 1 1 calc R . .
H51C H 1.1086 -0.0055 0.1844 0.134 Uiso 1 1 calc R . .
C52 C 0.7587(11) 0.3129(8) 0.2184(8) 0.071(4) Uani 1 1 d . . .
H52A H 0.7221 0.3197 0.2692 0.107 Uiso 1 1 calc R . .
H52B H 0.7361 0.3801 0.1706 0.107 Uiso 1 1 calc R . .
H52C H 0.8496 0.2969 0.2264 0.107 Uiso 1 1 calc R . .
C53 C 0.5003(9) 0.0592(9) 0.1677(8) 0.058(3) Uani 1 1 d . . .
H53A H 0.4737 0.0472 0.2256 0.069 Uiso 1 1 calc R . .
H53B H 0.4769 0.1357 0.1325 0.069 Uiso 1 1 calc R . .
C54 C 0.4437(13) -0.0099(13) 0.1327(11) 0.108(6) Uani 1 1 d . . .
H54A H 0.4435 0.02 0.0706 0.129 Uiso 1 1 calc R . .
H54B H 0.3567 -0.015 0.1503 0.129 Uiso 1 1 calc R . .
C55 C 0.5210(15) -0.1173(13) 0.1660(12) 0.123(7) Uani 1 1 d . . .
H55A H 0.5122 -0.1505 0.2274 0.147 Uiso 1 1 calc R . .
H55B H 0.4922 -0.1642 0.1396 0.147 Uiso 1 1 calc R . .
C56 C 0.6525(13) -0.1063(9) 0.1476(8) 0.075(4) Uani 1 1 d . . .
H56A H 0.6695 -0.0981 0.0888 0.09 Uiso 1 1 calc R . .
H56B H 0.7091 -0.1685 0.1858 0.09 Uiso 1 1 calc R . .
C61 C 0.9030(16) -0.1107(11) 0.3837(7) 0.088(5) Uani 1 1 d . . .
H61 H 0.973 -0.16 0.3814 0.106 Uiso 1 1 calc R . .
C62 C 0.9080(11) -0.0206(10) 0.3984(7) 0.061(3) Uani 1 1 d . . .
H62 H 0.9815 0.0042 0.4086 0.074 Uiso 1 1 calc R . .
C63 C 0.7875(14) 0.0294(9) 0.3961(6) 0.065(3) Uani 1 1 d . . .
H63 H 0.7639 0.0948 0.4045 0.077 Uiso 1 1 calc R . .
C64 C 0.7058(12) -0.0317(14) 0.3793(7) 0.085(5) Uani 1 1 d . . .
H64 H 0.6175 -0.0162 0.3738 0.102 Uiso 1 1 calc R . .
C65 C 0.781(2) -0.1203(10) 0.3725(8) 0.098(6) Uani 1 1 d . . .
H65 H 0.7523 -0.1774 0.362 0.118 Uiso 1 1 calc R . .
C71 C 0.9132(14) 0.1777(14) -0.0225(8) 0.086(5) Uani 1 1 d . . .
H71 H 0.9895 0.1371 -0.0277 0.103 Uiso 1 1 calc R . .
C72 C 0.9012(14) 0.2645(14) -0.0064(8) 0.083(4) Uani 1 1 d . . .
H72 H 0.97 0.2965 0.0014 0.099 Uiso 1 1 calc R . .
C73 C 0.7814(19) 0.3048(11) -0.0016(9) 0.092(5) Uani 1 1 d . . .
H73 H 0.7513 0.3665 0.0107 0.111 Uiso 1 1 calc R . .
C74 C 0.7109(12) 0.2353(16) -0.0188(8) 0.104(6) Uani 1 1 d . . .
H74 H 0.6226 0.2422 -0.0217 0.125 Uiso 1 1 calc R . .
C75 C 0.794(2) 0.1546(13) -0.0310(8) 0.102(5) Uani 1 1 d . . .
H75 H 0.7732 0.0956 -0.0427 0.122 Uiso 1 1 calc R . .
Cl51 Cl 0.9285(3) -0.0527(2) 0.16530(19) 0.0711(9) Uani 1 1 d . . .
S51 S 0.9732(3) 0.1419(3) 0.20097(19) 0.0641(8) Uani 1 1 d . . .
S52 S 0.6996(2) 0.20430(18) 0.19814(16) 0.0439(6) Uani 1 1 d . . .
S53 S 0.6684(2) 0.01739(18) 0.16634(16) 0.0424(6) Uani 1 1 d . . .
Mo51 Mo 0.81688(7) 0.02548(6) 0.26439(5) 0.0365(3) Uani 1 1 d . . .
Mo52 Mo 0.81704(7) 0.13598(6) 0.10229(5) 0.0405(3) Uani 1 1 d . . .
F1 F 0.2140(7) 0.8736(7) 0.4163(6) 0.123(3) Uani 1 1 d . . .
F2 F 0.4871(7) 0.7600(6) 0.4244(6) 0.106(3) Uani 1 1 d . . .
F3 F 0.3132(11) 0.7122(9) 0.4778(10) 0.232(9) Uani 1 1 d . . .
F4 F 0.3863(10) 0.9183(7) 0.3487(7) 0.152(4) Uani 1 1 d . . .
F5 F 0.3234(10) 0.7843(11) 0.3428(7) 0.166(5) Uani 1 1 d . . .
F6 F 0.3795(12) 0.8498(17) 0.4883(10) 0.294(12) Uani 1 1 d . . .
P1 P 0.3499(3) 0.8173(2) 0.4193(2) 0.0568(8) Uani 1 1 d . . .
F51 F 0.7950(15) 0.7199(16) -0.0226(12) 0.285(10) Uani 1 1 d . . .
F52 F 0.5992(15) 0.6009(18) 0.0786(10) 0.274(9) Uani 1 1 d . . .
F53 F 0.7691(13) 0.5593(9) 0.0378(7) 0.183(6) Uani 1 1 d . . .
F54 F 0.6108(12) 0.7617(12) 0.0340(10) 0.231(9) Uani 1 1 d . . .
F55 F 0.7647(11) 0.6580(13) 0.1114(9) 0.219(8) Uani 1 1 d . . .
F56 F 0.6329(10) 0.6804(8) -0.0506(5) 0.136(4) Uani 1 1 d . . .
P51 P 0.7002(3) 0.6685(3) 0.0321(2) 0.0658(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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 104.3(8) . . ?
C5 C4 C3 117.5(11) . . ?
C4 C5 C6 110.2(10) . . ?
C5 C6 S3 104.9(7) . . ?
C15 C11 C12 105.6(12) . . ?
C15 C11 Mo1 70.1(6) . . ?
C12 C11 Mo1 70.1(6) . . ?
C13 C12 C11 107.5(13) . . ?
C13 C12 Mo1 68.6(6) . . ?
C11 C12 Mo1 73.7(6) . . ?
C14 C13 C12 109.1(14) . . ?
C14 C13 Mo1 71.7(7) . . ?
C12 C13 Mo1 75.8(7) . . ?
C13 C14 C15 106.2(13) . . ?
C13 C14 Mo1 72.3(7) . . ?
C15 C14 Mo1 74.3(6) . . ?
C11 C15 C14 111.6(14) . . ?
C11 C15 Mo1 76.6(7) . . ?
C14 C15 Mo1 69.0(6) . . ?
C22 C21 C25 109.5(13) . . ?
C22 C21 Mo2 75.6(7) . . ?
C25 C21 Mo2 70.1(7) . . ?
C23 C22 C21 106.6(12) . . ?
C23 C22 Mo2 72.0(6) . . ?
C21 C22 Mo2 69.6(6) . . ?
C22 C23 C24 110.0(13) . . ?
C22 C23 Mo2 74.0(6) . . ?
C24 C23 Mo2 71.0(7) . . ?
C23 C24 C25 108.0(13) . . ?
C23 C24 Mo2 74.4(7) . . ?
C25 C24 Mo2 69.8(7) . . ?
C21 C25 C24 105.8(12) . . ?
C21 C25 Mo2 73.8(7) . . ?
C24 C25 Mo2 74.1(7) . . ?
Mo1 Cl1 Mo2 62.55(6) . . ?
C1 S1 Mo2 114.8(4) . . ?
C1 S1 Mo1 115.2(4) . . ?
Mo2 S1 Mo1 64.73(7) . . ?
C2 S2 Mo1 116.3(3) . . ?
C2 S2 Mo2 116.3(3) . . ?
Mo1 S2 Mo2 64.61(6) . . ?
C3 S3 C6 96.0(5) . . ?
C3 S3 Mo1 122.1(4) . . ?
C6 S3 Mo1 123.4(3) . . ?
C3 S3 Mo2 124.9(3) . . ?
C6 S3 Mo2 126.3(3) . . ?
Mo1 S3 Mo2 65.60(7) . . ?
C14 Mo1 C13 35.9(5) . . ?
C14 Mo1 C15 36.7(4) . . ?
C13 Mo1 C15 59.3(5) . . ?
C14 Mo1 C12 59.4(5) . . ?
C13 Mo1 C12 35.6(5) . . ?
C15 Mo1 C12 57.7(5) . . ?
C14 Mo1 C11 59.5(5) . . ?
C13 Mo1 C11 59.9(5) . . ?
C15 Mo1 C11 33.3(4) . . ?
C12 Mo1 C11 36.2(4) . . ?
C14 Mo1 S3 99.8(5) . . ?
C13 Mo1 S3 133.9(5) . . ?
C15 Mo1 S3 93.8(4) . . ?
C12 Mo1 S3 151.5(4) . . ?
C11 Mo1 S3 117.9(4) . . ?
C14 Mo1 S1 134.3(5) . . ?
C13 Mo1 S1 100.3(5) . . ?
C15 Mo1 S1 150.3(4) . . ?
C12 Mo1 S1 93.0(4) . . ?
C11 Mo1 S1 119.3(4) . . ?
S3 Mo1 S1 115.17(8) . . ?
C14 Mo1 S2 91.1(4) . . ?
C13 Mo1 S2 91.2(4) . . ?
C15 Mo1 S2 124.2(3) . . ?
C12 Mo1 S2 122.6(4) . . ?
C11 Mo1 S2 149.2(3) . . ?
S3 Mo1 S2 73.16(8) . . ?
S1 Mo1 S2 73.28(8) . . ?
C14 Mo1 Cl1 145.9(4) . . ?
C13 Mo1 Cl1 148.8(4) . . ?
C15 Mo1 Cl1 109.5(3) . . ?
C12 Mo1 Cl1 113.2(4) . . ?
C11 Mo1 Cl1 94.3(3) . . ?
S3 Mo1 Cl1 71.89(8) . . ?
S1 Mo1 Cl1 76.09(8) . . ?
S2 Mo1 Cl1 116.42(8) . . ?
C14 Mo1 Mo2 144.5(4) . . ?
C13 Mo1 Mo2 144.6(4) . . ?
C15 Mo1 Mo2 150.8(4) . . ?
C12 Mo1 Mo2 150.1(4) . . ?
C11 Mo1 Mo2 153.1(3) . . ?
S3 Mo1 Mo2 57.66(6) . . ?
S1 Mo1 Mo2 57.50(6) . . ?
S2 Mo1 Mo2 57.71(6) . . ?
Cl1 Mo1 Mo2 58.78(5) . . ?
C25 Mo2 C21 36.2(5) . . ?
C25 Mo2 C24 36.2(5) . . ?
C21 Mo2 C24 58.7(5) . . ?
C25 Mo2 C23 59.0(5) . . ?
C21 Mo2 C23 57.3(4) . . ?
C24 Mo2 C23 34.6(5) . . ?
C25 Mo2 C22 59.5(5) . . ?
C21 Mo2 C22 34.8(4) . . ?
C24 Mo2 C22 57.9(5) . . ?
C23 Mo2 C22 34.0(4) . . ?
C25 Mo2 S3 100.8(5) . . ?
C21 Mo2 S3 134.9(5) . . ?
C24 Mo2 S3 95.7(4) . . ?
C23 Mo2 S3 122.2(4) . . ?
C22 Mo2 S3 153.6(3) . . ?
C25 Mo2 S1 139.7(6) . . ?
C21 Mo2 S1 103.9(5) . . ?
C24 Mo2 S1 145.9(4) . . ?
C23 Mo2 S1 111.6(4) . . ?
C22 Mo2 S1 90.7(3) . . ?
S3 Mo2 S1 114.50(9) . . ?
C25 Mo2 S2 138.9(5) . . ?
C21 Mo2 S2 143.9(4) . . ?
C24 Mo2 S2 103.0(5) . . ?
C23 Mo2 S2 89.5(3) . . ?
C22 Mo2 S2 109.4(4) . . ?
S3 Mo2 S2 72.71(8) . . ?
S1 Mo2 S2 73.39(8) . . ?
C25 Mo2 Cl1 98.6(4) . . ?
C21 Mo2 Cl1 97.1(3) . . ?
C24 Mo2 Cl1 131.2(6) . . ?
C23 Mo2 Cl1 154.1(3) . . ?
C22 Mo2 Cl1 125.5(4) . . ?
S3 Mo2 Cl1 71.44(8) . . ?
S1 Mo2 Cl1 76.17(8) . . ?
S2 Mo2 Cl1 116.29(8) . . ?
C25 Mo2 Mo1 150.8(3) . . ?
C21 Mo2 Mo1 151.1(4) . . ?
C24 Mo2 Mo1 148.7(4) . . ?
C23 Mo2 Mo1 146.8(3) . . ?
C22 Mo2 Mo1 147.5(3) . . ?
S3 Mo2 Mo1 56.74(6) . . ?
S1 Mo2 Mo1 57.77(7) . . ?
S2 Mo2 Mo1 57.68(6) . . ?
Cl1 Mo2 Mo1 58.67(6) . . ?
C54 C53 S53 103.8(8) . . ?
C53 C54 C55 106.8(12) . . ?
C56 C55 C54 109.4(12) . . ?
C55 C56 S53 102.0(8) . . ?
C62 C61 C65 109.5(12) . . ?
C62 C61 Mo51 75.1(7) . . ?
C65 C61 Mo51 70.1(6) . . ?
C61 C62 C63 107.8(12) . . ?
C61 C62 Mo51 71.2(6) . . ?
C63 C62 Mo51 70.7(6) . . ?
C62 C63 C64 108.9(11) . . ?
C62 C63 Mo51 74.7(7) . . ?
C64 C63 Mo51 69.8(6) . . ?
C63 C64 C65 105.7(12) . . ?
C63 C64 Mo51 74.3(6) . . ?
C65 C64 Mo51 71.9(7) . . ?
C61 C65 C64 108.1(12) . . ?
C61 C65 Mo51 74.6(7) . . ?
C64 C65 Mo51 71.7(6) . . ?
C72 C71 C75 107.8(14) . . ?
C72 C71 Mo52 75.2(8) . . ?
C75 C71 Mo52 69.6(8) . . ?
C71 C72 C73 113.4(15) . . ?
C71 C72 Mo52 72.1(8) . . ?
C73 C72 Mo52 73.0(8) . . ?
C72 C73 C74 104.7(14) . . ?
C72 C73 Mo52 73.1(8) . . ?
C74 C73 Mo52 69.4(7) . . ?
C75 C74 C73 107.8(13) . . ?
C75 C74 Mo52 70.8(7) . . ?
C73 C74 Mo52 74.7(8) . . ?
C74 C75 C71 106.2(15) . . ?
C74 C75 Mo52 72.8(8) . . ?
C71 C75 Mo52 74.2(8) . . ?
Mo52 Cl51 Mo51 62.87(7) . . ?
C51 S51 Mo52 109.5(4) . . ?
C51 S51 Mo51 110.3(5) . . ?
Mo52 S51 Mo51 64.99(8) . . ?
C52 S52 Mo52 116.1(4) . . ?
C52 S52 Mo51 116.6(4) . . ?
Mo52 S52 Mo51 65.35(7) . . ?
C53 S53 C56 95.0(5) . . ?
C53 S53 Mo51 123.7(4) . . ?
C56 S53 Mo51 123.6(4) . . ?
C53 S53 Mo52 124.9(4) . . ?
C56 S53 Mo52 125.3(4) . . ?
Mo51 S53 Mo52 66.52(7) . . ?
C64 Mo51 C65 36.4(5) . . ?
C64 Mo51 C63 35.9(5) . . ?
C65 Mo51 C63 58.8(5) . . ?
C64 Mo51 C61 59.3(5) . . ?
C65 Mo51 C61 35.2(5) . . ?
C63 Mo51 C61 57.4(4) . . ?
C64 Mo51 C62 59.0(4) . . ?
C65 Mo51 C62 57.9(5) . . ?
C63 Mo51 C62 34.6(4) . . ?
C61 Mo51 C62 33.7(4) . . ?
C64 Mo51 S53 97.6(4) . . ?
C65 Mo51 S53 97.5(4) . . ?
C63 Mo51 S53 129.3(4) . . ?
C61 Mo51 S53 127.7(5) . . ?
C62 Mo51 S53 154.5(3) . . ?
C64 Mo51 S52 98.5(4) . . ?
C65 Mo51 S52 133.3(6) . . ?
C63 Mo51 S52 92.0(3) . . ?
C61 Mo51 S52 149.2(3) . . ?
C62 Mo51 S52 118.0(3) . . ?
S53 Mo51 S52 72.35(8) . . ?
C64 Mo51 S51 142.4(5) . . ?
C65 Mo51 S51 144.3(5) . . ?
C63 Mo51 S51 106.7(4) . . ?
C61 Mo51 S51 109.0(5) . . ?
C62 Mo51 S51 91.1(3) . . ?
S53 Mo51 S51 114.41(9) . . ?
S52 Mo51 S51 74.67(9) . . ?
C64 Mo51 Cl51 137.2(5) . . ?
C65 Mo51 Cl51 102.7(5) . . ?
C63 Mo51 Cl51 151.3(3) . . ?
C61 Mo51 Cl51 94.6(3) . . ?
C62 Mo51 Cl51 118.1(3) . . ?
S53 Mo51 Cl51 70.84(9) . . ?
S52 Mo51 Cl51 115.41(9) . . ?
S51 Mo51 Cl51 74.95(12) . . ?
C64 Mo51 Mo52 147.6(3) . . ?
C65 Mo51 Mo52 151.0(3) . . ?
C63 Mo51 Mo52 147.0(3) . . ?
C61 Mo51 Mo52 151.2(3) . . ?
C62 Mo51 Mo52 148.5(3) . . ?
S53 Mo51 Mo52 57.03(6) . . ?
S52 Mo51 Mo52 57.12(7) . . ?
S51 Mo51 Mo52 57.39(7) . . ?
Cl51 Mo51 Mo52 58.41(7) . . ?
C75 Mo52 C74 36.3(5) . . ?
C75 Mo52 C71 36.2(5) . . ?
C74 Mo52 C71 59.1(5) . . ?
C75 Mo52 C73 59.8(6) . . ?
C74 Mo52 C73 35.9(5) . . ?
C71 Mo52 C73 57.6(5) . . ?
C75 Mo52 C72 57.3(6) . . ?
C74 Mo52 C72 57.3(5) . . ?
C71 Mo52 C72 32.7(5) . . ?
C73 Mo52 C72 33.9(5) . . ?
C75 Mo52 S53 100.8(5) . . ?
C74 Mo52 S53 98.9(5) . . ?
C71 Mo52 S53 133.1(5) . . ?
C73 Mo52 S53 128.3(5) . . ?
C72 Mo52 S53 155.5(4) . . ?
C75 Mo52 S52 135.8(5) . . ?
C74 Mo52 S52 100.2(5) . . ?
C71 Mo52 S52 146.2(5) . . ?
C73 Mo52 S52 89.6(4) . . ?
C72 Mo52 S52 114.3(5) . . ?
S53 Mo52 S52 72.28(8) . . ?
C75 Mo52 S51 140.7(5) . . ?
C74 Mo52 S51 142.6(6) . . ?
C71 Mo52 S51 104.5(5) . . ?
C73 Mo52 S51 106.7(5) . . ?
C72 Mo52 S51 90.3(4) . . ?
S53 Mo52 S51 114.04(9) . . ?
S52 Mo52 S51 74.97(10) . . ?
C75 Mo52 Cl51 101.2(5) . . ?
C74 Mo52 Cl51 135.3(6) . . ?
C71 Mo52 Cl51 95.7(4) . . ?
C73 Mo52 Cl51 153.1(4) . . ?
C72 Mo52 Cl51 120.9(5) . . ?
S53 Mo52 Cl51 70.74(9) . . ?
S52 Mo52 Cl51 116.14(9) . . ?
S51 Mo52 Cl51 75.21(11) . . ?
C75 Mo52 Mo51 152.4(4) . . ?
C74 Mo52 Mo51 149.4(3) . . ?
C71 Mo52 Mo51 150.5(4) . . ?
C73 Mo52 Mo51 145.4(4) . . ?
C72 Mo52 Mo51 147.7(4) . . ?
S53 Mo52 Mo51 56.45(6) . . ?
S52 Mo52 Mo51 57.53(6) . . ?
S51 Mo52 Mo51 57.61(7) . . ?
Cl51 Mo52 Mo51 58.72(7) . . ?
F6 P1 F3 93.2(11) . . ?
F6 P1 F1 89.0(6) . . ?
F3 P1 F1 90.4(6) . . ?
F6 P1 F4 95.3(11) . . ?
F3 P1 F4 171.4(9) . . ?
F1 P1 F4 91.3(5) . . ?
F6 P1 F2 90.0(6) . . ?
F3 P1 F2 89.0(5) . . ?
F1 P1 F2 178.8(5) . . ?
F4 P1 F2 89.5(5) . . ?
F6 P1 F5 177.4(10) . . ?
F3 P1 F5 88.8(9) . . ?
F1 P1 F5 92.7(6) . . ?
F4 P1 F5 82.7(7) . . ?
F2 P1 F5 88.3(6) . . ?
F51 P51 F55 95.1(10) . . ?
F51 P51 F54 102.4(11) . . ?
F55 P51 F54 91.6(6) . . ?
F51 P51 F53 89.4(10) . . ?
F55 P51 F53 90.5(6) . . ?
F54 P51 F53 167.7(10) . . ?
F51 P51 F52 168.5(12) . . ?
F55 P51 F52 93.4(10) . . ?
F54 P51 F52 85.0(10) . . ?
F53 P51 F52 82.8(9) . . ?
F51 P51 F56 84.7(9) . . ?
F55 P51 F56 179.5(7) . . ?
F54 P51 F56 88.1(5) . . ?
F53 P51 F56 89.9(6) . . ?
F52 P51 F56 86.8(8) . . ?
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 1.843(10) . ?
C2 S2 1.822(9) . ?
C3 C4 1.467(16) . ?
C3 S3 1.811(10) . ?
C4 C5 1.408(17) . ?
C5 C6 1.513(15) . ?
C6 S3 1.830(9) . ?
C11 C15 1.334(17) . ?
C11 C12 1.454(18) . ?
C11 Mo1 2.365(10) . ?
C12 C13 1.390(18) . ?
C12 Mo1 2.318(10) . ?
C13 C14 1.370(18) . ?
C13 Mo1 2.225(11) . ?
C14 C15 1.420(17) . ?
C14 Mo1 2.217(11) . ?
C15 Mo1 2.286(11) . ?
C21 C22 1.371(17) . ?
C21 C25 1.385(19) . ?
C21 Mo2 2.251(10) . ?
C22 C23 1.352(17) . ?
C22 Mo2 2.326(10) . ?
C23 C24 1.358(18) . ?
C23 Mo2 2.301(10) . ?
C24 C25 1.386(19) . ?
C24 Mo2 2.259(11) . ?
C25 Mo2 2.204(11) . ?
Cl1 Mo1 2.510(2) . ?
Cl1 Mo2 2.512(2) . ?
S1 Mo2 2.431(2) . ?
S1 Mo1 2.439(3) . ?
S2 Mo1 2.439(2) . ?
S2 Mo2 2.439(2) . ?
S3 Mo1 2.394(2) . ?
S3 Mo2 2.419(2) . ?
Mo1 Mo2 2.6069(10) . ?
C51 S51 1.902(12) . ?
C52 S52 1.833(10) . ?
C53 C54 1.485(15) . ?
C53 S53 1.834(10) . ?
C54 C55 1.49(2) . ?
C55 C56 1.473(17) . ?
C56 S53 1.854(9) . ?
C61 C62 1.346(17) . ?
C61 C65 1.37(2) . ?
C61 Mo51 2.296(10) . ?
C62 C63 1.380(16) . ?
C62 Mo51 2.343(11) . ?
C63 C64 1.396(18) . ?
C63 Mo51 2.294(10) . ?
C64 C65 1.40(2) . ?
C64 Mo51 2.237(11) . ?
C65 Mo51 2.239(11) . ?
C71 C72 1.295(19) . ?
C71 C75 1.40(2) . ?
C71 Mo52 2.279(12) . ?
C72 C73 1.351(19) . ?
C72 Mo52 2.315(12) . ?
C73 C74 1.41(2) . ?
C73 Mo52 2.314(12) . ?
C74 C75 1.39(2) . ?
C74 Mo52 2.244(11) . ?
C75 Mo52 2.219(14) . ?
Cl51 Mo52 2.516(3) . ?
Cl51 Mo51 2.525(3) . ?
S51 Mo52 2.444(3) . ?
S51 Mo51 2.450(3) . ?
S52 Mo52 2.429(3) . ?
S52 Mo51 2.440(2) . ?
S53 Mo51 2.389(3) . ?
S53 Mo52 2.405(3) . ?
Mo51 Mo52 2.6290(12) . ?
F1 P1 1.553(7) . ?
F2 P1 1.568(7) . ?
F3 P1 1.516(10) . ?
F4 P1 1.556(9) . ?
F5 P1 1.577(10) . ?
F6 P1 1.460(10) . ?
F51 P51 1.455(13) . ?
F52 P51 1.549(16) . ?
F53 P51 1.533(10) . ?
F54 P51 1.492(9) . ?
F55 P51 1.489(10) . ?
F56 P51 1.549(8) . ?
