#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:16:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321774.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_4321774
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'Santiago Herrero'
_publ_section_title
;
 Mixed Chloride/Amine Complexes of Dimolybdenum(II,II). 2. Reactions of
 Mo2Cl4(NHEt2)4 with Monodentate and Bidentate Phosphines. New Type of
 Compounds Mo2Cl4(diphosphine)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              490
_journal_page_last               495
_journal_paper_doi               10.1021/ic980972w
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 Mo2 Cl4 ((C6 H5)2 P C H2 P (C6 H5)2)2, 2(C H2 Cl2)
;
_chemical_formula_structural     Mo2Cl4(\m-dppm)2,2CH2Cl2
_chemical_formula_sum            'C52 H48 Cl8 Mo2 P4'
_chemical_formula_weight         1272.26
_chemical_melting_point          ?
_chemical_name_systematic
;
 Bis(μ2-bis(diphenylphosphino)methane-P,P')-tetrachloro-
 -di-molybdenum(II), dichloromethane solvate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.778(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.030(1)
_cell_length_b                   14.5108(7)
_cell_length_c                   23.221(1)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     5601.5(5)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23489
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_obs          0.0580
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0837P)²+35.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1657
_refine_ls_wR_factor_obs         0.1587
_reflns_number_observed          6690
_reflns_number_total             7270
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980972w_4.cif
_cod_data_source_block           Mo2Cl4(dppm)2,2CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+35.8211P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+35.8211P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321774
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.91744(3) 0.85553(4) 0.23731(2) 0.0238(2) Uani 1 d . .
Mo2 Mo 0.99250(3) 0.82515(4) 0.33283(2) 0.0232(2) Uani 1 d . .
P1 P 0.79112(9) 0.78278(11) 0.24066(7) 0.0269(4) Uani 1 d . .
P2 P 1.02939(10) 0.91602(12) 0.19991(7) 0.0279(4) Uani 1 d . .
P3 P 0.90316(9) 0.69445(11) 0.35400(7) 0.0256(4) Uani 1 d . .
P4 P 1.11386(9) 0.91696(11) 0.33668(7) 0.0249(4) Uani 1 d . .
Cl1 Cl 0.85369(10) 1.00334(11) 0.22882(8) 0.0362(4) Uani 1 d . .
Cl2 Cl 0.91857(11) 0.71849(12) 0.17941(8) 0.0379(4) Uani 1 d . .
Cl3 Cl 0.97863(10) 0.93956(12) 0.40182(8) 0.0368(4) Uani 1 d . .
Cl4 Cl 1.07695(10) 0.69961(12) 0.32811(9) 0.0400(4) Uani 1 d . .
C1 C 0.7340(4) 0.8392(5) 0.2811(3) 0.033(2) Uani 1 d . .
C2 C 0.6594(5) 0.8033(6) 0.2755(4) 0.048(2) Uani 1 d . .
H2 H 0.6402(5) 0.7490(6) 0.2524(4) 0.058 Uiso 1 calc R .
C3 C 0.6146(5) 0.8459(7) 0.3031(4) 0.061(2) Uani 1 d . .
H3 H 0.5639(5) 0.8221(7) 0.2980(4) 0.073 Uiso 1 calc R .
C4 C 0.6437(6) 0.9248(7) 0.3389(5) 0.066(3) Uani 1 d . .
H4 H 0.6129(6) 0.9543(7) 0.3581(5) 0.079 Uiso 1 calc R .
C5 C 0.7174(5) 0.9590(6) 0.3458(4) 0.060(2) Uani 1 d . .
H5 H 0.7376(5) 1.0118(6) 0.3704(4) 0.072 Uiso 1 calc R .
C6 C 0.7627(5) 0.9160(5) 0.3167(4) 0.043(2) Uani 1 d . .
H6 H 0.8132(5) 0.9400(5) 0.3215(4) 0.052 Uiso 1 calc R .
C7 C 0.7100(10) 0.7619(9) 0.1678(7) 0.032(7) Uiso 0.50 d PD 11
C8 C 0.6715(4) 0.6794(5) 0.1480(3) 0.039(2) Uani 0.50 d PD 11
H8 H 0.6851(4) 0.6294(5) 0.1758(3) 0.047 Uiso 0.50 calc PR 11
C9 C 0.6124(4) 0.6667(6) 0.0875(4) 0.047(2) Uani 0.50 d PD 11
H9 H 0.5912(4) 0.6082(6) 0.0730(4) 0.057 Uiso 0.50 calc PR 11
C10 C 0.5872(11) 0.7437(10) 0.0510(7) 0.054(5) Uiso 0.50 d PD 11
H10 H 0.5440(11) 0.7388(10) 0.0120(7) 0.065 Uiso 0.50 calc PR 11
C11 C 0.6233(10) 0.8275(11) 0.0696(8) 0.060(5) Uiso 0.50 d PD 11
H11 H 0.6067(10) 0.8785(11) 0.0427(8) 0.072 Uiso 0.50 calc PR 11
C12 C 0.6852(9) 0.8375(10) 0.1289(7) 0.046(4) Uiso 0.50 d PD 11
H12 H 0.7095(9) 0.8953(10) 0.1421(7) 0.056 Uiso 0.50 calc PR 11
C7X C 0.7189(9) 0.7559(9) 0.1596(6) 0.022(6) Uiso 0.50 d PD 12
C8X C 0.6715(4) 0.6794(5) 0.1480(3) 0.039(2) Uani 0.50 d PD 12
H8X H 0.6782(8) 0.6361(9) 0.1797(6) 0.047 Uiso 0.50 calc PR 12
C9X C 0.6124(4) 0.6667(6) 0.0875(4) 0.047(2) Uani 0.50 d PD 12
H9X H 0.5759(8) 0.6175(9) 0.0797(6) 0.057 Uiso 0.50 calc PR 12
C10X C 0.6074(8) 0.7256(9) 0.0399(6) 0.032(4) Uiso 0.50 d PD 12
H10X H 0.5697(8) 0.7144(9) -0.0008(6) 0.038 Uiso 0.50 calc PR 12
C11X C 0.6579(8) 0.8014(9) 0.0517(6) 0.038(3) Uiso 0.50 d PD 12
H11X H 0.6548(8) 0.8423(9) 0.0195(6) 0.045 Uiso 0.50 calc PR 12
C12X C 0.7134(7) 0.8155(8) 0.1124(5) 0.026(3) Uiso 0.50 d PD 12
H12X H 0.7477(7) 0.8670(8) 0.1211(5) 0.031 Uiso 0.50 calc PR 12
C13 C 0.8204(4) 0.6713(4) 0.2788(3) 0.0272(14) Uani 1 d . .
H13A H 0.8382(4) 0.6299(4) 0.2533(3) 0.033 Uiso 1 calc R .
H13B H 0.7750(4) 0.6426(4) 0.2854(3) 0.033 Uiso 1 calc R .
C14 C 0.9531(4) 0.5828(4) 0.3766(3) 0.0280(14) Uani 1 d D 1
C15 C 0.9178(7) 0.4975(8) 0.3493(6) 0.031(3) Uiso 0.50 d PD 1
H15 H 0.8664(7) 0.4968(8) 0.3169(6) 0.038 Uiso 0.50 calc PR 1
C16 C 0.9586(7) 0.4158(9) 0.3700(6) 0.034(3) Uiso 0.50 d PD 1
H16 H 0.9347(7) 0.3589(9) 0.3537(6) 0.041 Uiso 0.50 calc PR 1
C17 C 1.0377(5) 0.4200(6) 0.4167(4) 0.054(2) Uani 0.50 d PD 1
H17 H 1.0663(5) 0.3649(6) 0.4307(4) 0.065 Uiso 0.50 calc PR 1
C18 C 1.0710(8) 0.4956(9) 0.4402(7) 0.036(3) Uiso 0.50 d PD 1
H18 H 1.1232(8) 0.4956(9) 0.4713(7) 0.044 Uiso 0.50 calc PR 1
C19 C 1.0304(7) 0.5786(8) 0.4200(6) 0.034(3) Uiso 0.50 d PD 1
H19 H 1.0572(7) 0.6339(8) 0.4369(6) 0.040 Uiso 0.50 calc PR 1
C14X C 0.9531(4) 0.5828(4) 0.3766(3) 0.990 Uiso 0.00 d PD 2
C15X C 0.9533(9) 0.5195(9) 0.3349(6) 0.040(3) Uiso 0.500(3) d PD 2
H15X H 0.9215(9) 0.5283(9) 0.2924(6) 0.048 Uiso 0.50 calc PR 2
C16X C 0.9999(9) 0.4408(10) 0.3539(6) 0.047(4) Uiso 0.50 d PD 2
H16X H 1.0060(9) 0.4014(10) 0.3239(6) 0.057 Uiso 0.50 calc PR 2
C17X C 1.0377(5) 0.4200(6) 0.4167(4) 0.054(2) Uani 0.50 d PD 2
H17X H 1.0591(9) 0.3611(9) 0.4300(6) 0.065 Uiso 0.50 calc PR 2
C18X C 1.0428(9) 0.4889(9) 0.4592(6) 0.044(4) Uiso 0.50 d PD 2
H18X H 1.0769(9) 0.4815(9) 0.5014(6) 0.053 Uiso 0.50 calc PR 2
C19X C 0.9973(8) 0.5697(9) 0.4398(6) 0.035(3) Uiso 0.50 d PD 2
H19X H 0.9969(8) 0.6142(9) 0.4691(6) 0.042 Uiso 0.50 calc PR 2
C20 C 0.8525(4) 0.7069(5) 0.4079(3) 0.031(2) Uani 1 d . .
C21 C 0.8663(5) 0.7825(5) 0.4474(3) 0.040(2) Uani 1 d . .
H21 H 0.9027(5) 0.8286(5) 0.4470(3) 0.048 Uiso 1 calc R .
C22 C 0.8259(5) 0.7894(6) 0.4875(4) 0.052(2) Uani 1 d . .
H22 H 0.8356(5) 0.8405(6) 0.5143(4) 0.063 Uiso 1 calc R .
C23 C 0.7728(5) 0.7238(6) 0.4888(4) 0.052(2) Uani 1 d . .
H23 H 0.7453(5) 0.7306(6) 0.5157(4) 0.063 Uiso 1 calc R .
C24 C 0.7591(5) 0.6474(6) 0.4508(4) 0.049(2) Uani 1 d . .
H24 H 0.7233(5) 0.6013(6) 0.4524(4) 0.058 Uiso 1 calc R .
C25 C 0.7987(4) 0.6390(5) 0.4099(3) 0.040(2) Uani 1 d . .
H25 H 0.7891(4) 0.5873(5) 0.3836(3) 0.048 Uiso 1 calc R .
C26 C 1.0321(4) 1.0364(5) 0.1798(3) 0.032(2) Uani 1 d . .
C27 C 0.9605(4) 1.0827(5) 0.1483(3) 0.040(2) Uani 1 d . .
H27 H 0.9116(4) 1.0521(5) 0.1404(3) 0.048 Uiso 1 calc R .
C28 C 0.9592(5) 1.1734(5) 0.1283(4) 0.043(2) Uani 1 d . .
H28 H 0.9101(5) 1.2034(5) 0.1064(4) 0.052 Uiso 1 calc R .
C29 C 1.0301(5) 1.2178(5) 0.1409(4) 0.048(2) Uani 1 d . .
H29 H 1.0299(5) 1.2796(5) 0.1287(4) 0.057 Uiso 1 calc R .
C30 C 1.1020(5) 1.1734(6) 0.1712(4) 0.054(2) Uani 1 d . .
H30 H 1.1507(5) 1.2046(6) 0.1791(4) 0.064 Uiso 1 calc R .
C31 C 1.1032(5) 1.0826(6) 0.1903(3) 0.045(2) Uani 1 d . .
H31 H 1.1526(5) 1.0524(6) 0.2105(3) 0.054 Uiso 1 calc R .
C32 C 1.0393(4) 0.8582(5) 0.1333(3) 0.034(2) Uani 1 d . .
C33 C 1.0714(5) 0.7705(6) 0.1396(3) 0.045(2) Uani 1 d . .
H33 H 1.0883(5) 0.7403(6) 0.1784(3) 0.054 Uiso 1 calc R .
C34 C 1.0790(5) 0.7270(7) 0.0892(4) 0.056(2) Uani 1 d . .
H34 H 1.1018(5) 0.6679(7) 0.0939(4) 0.067 Uiso 1 calc R .
C35 C 1.0531(5) 0.7701(7) 0.0320(4) 0.060(2) Uani 1 d . .
H35 H 1.0593(5) 0.7409(7) -0.0020(4) 0.072 Uiso 1 calc R .
C36 C 1.0187(7) 0.8549(7) 0.0247(4) 0.070(3) Uani 1 d . .
H36 H 0.9992(7) 0.8829(7) -0.0149(4) 0.084 Uiso 1 calc R .
C37 C 1.0120(6) 0.9006(6) 0.0750(4) 0.058(2) Uani 1 d . .
H37 H 0.9891(6) 0.9598(6) 0.0696(4) 0.069 Uiso 1 calc R .
C38 C 1.1269(4) 0.8923(5) 0.2641(3) 0.0296(15) Uani 1 d . .
H38A H 1.1422(4) 0.8277(5) 0.2631(3) 0.036 Uiso 1 calc R .
H38B H 1.1690(4) 0.9317(5) 0.2604(3) 0.036 Uiso 1 calc R .
C39 C 1.2057(4) 0.8793(5) 0.4007(3) 0.0291(15) Uani 1 d . .
C40 C 1.2084(5) 0.8873(6) 0.4605(3) 0.049(2) Uani 1 d . .
H40 H 1.1650(5) 0.9143(6) 0.4671(3) 0.059 Uiso 1 calc R .
C41 C 1.2743(5) 0.8562(7) 0.5110(4) 0.061(3) Uani 1 d . .
H41 H 1.2749(5) 0.8620(7) 0.5515(4) 0.073 Uiso 1 calc R .
C42 C 1.3378(5) 0.8176(7) 0.5030(4) 0.061(3) Uani 1 d . .
H42 H 1.3831(5) 0.7976(7) 0.5374(4) 0.073 Uiso 1 calc R .
C43 C 1.3344(6) 0.8084(9) 0.4433(4) 0.081(4) Uani 1 d . .
H43 H 1.3772(6) 0.7796(9) 0.4367(4) 0.097 Uiso 1 calc R .
C44 C 1.2697(5) 0.8404(7) 0.3927(4) 0.061(3) Uani 1 d . .
H44 H 1.2698(5) 0.8354(7) 0.3524(4) 0.074 Uiso 1 calc R .
C45 C 1.1191(4) 1.0422(5) 0.3420(3) 0.0291(15) Uani 1 d . .
C46 C 1.1922(4) 1.0871(5) 0.3567(3) 0.039(2) Uani 1 d . .
H46 H 1.2398(4) 1.0526(5) 0.3679(3) 0.046 Uiso 1 calc R .
C47 C 1.1951(5) 1.1823(5) 0.3552(4) 0.046(2) Uani 1 d . .
H47 H 1.2445(5) 1.2122(5) 0.3636(4) 0.055 Uiso 1 calc R .
C48 C 1.1267(5) 1.2331(5) 0.3413(4) 0.048(2) Uani 1 d . .
H48 H 1.1290(5) 1.2978(5) 0.3411(4) 0.058 Uiso 1 calc R .
C49 C 1.0546(5) 1.1892(5) 0.3278(4) 0.045(2) Uani 1 d . .
H49 H 1.0075(5) 1.2243(5) 0.3185(4) 0.053 Uiso 1 calc R .
C50 C 1.0502(4) 1.0944(5) 0.3279(3) 0.035(2) Uani 1 d . .
H50 H 1.0003(4) 1.0653(5) 0.3183(3) 0.042 Uiso 1 calc R .
C51 C 1.0908(9) 0.5332(10) 0.2355(7) 0.109(4) Uiso 1 d . 1
Cl5 Cl 1.1854(3) 0.5962(4) 0.2429(3) 0.0755(14) Uiso 0.60 d P 1
Cl5X Cl 1.1767(5) 0.5762(7) 0.2192(5) 0.091(3) Uiso 0.40 d P 1
Cl6 Cl 1.0876(6) 0.4237(6) 0.2120(5) 0.107(3) Uiso 0.50 d P 1
Cl6X Cl 1.0655(11) 0.4770(13) 0.1643(9) 0.128(5) Uiso 0.25 d P 1
Cl6Y Cl 1.1136(11) 0.4097(12) 0.2354(9) 0.103(5) Uiso 0.25 d P 1
C52 C 0.2516(17) 1.0583(19) 0.0729(13) 0.101(8) Uiso 0.50 d P 2
Cl7 Cl 0.2377(4) 0.9512(5) 0.1106(3) 0.099(2) Uiso 0.50 d P 2
Cl8 Cl 0.1983(5) 1.0721(6) 0.0016(4) 0.114(2) Uiso 0.50 d P 2
C53 C 0.1709(13) 1.0528(15) 0.0148(10) 0.011(5) Uiso 0.25 d P 3
Cl9 Cl 0.2184(6) 1.0966(7) -0.0271(5) 0.071(3) Uiso 0.25 d P 3
Cl10 Cl 0.1920(9) 0.9909(10) 0.0679(7) 0.104(4) Uiso 0.25 d P 3
C54 C 0.9789(25) 0.4993(32) 0.0107(21) 0.072(11) Uiso 0.25 d P 4
Cl11 Cl 1.0066(10) 0.4744(12) 0.0544(8) 0.120(5) Uiso 0.25 d P 4
Cl12 Cl 0.8933(7) 0.4411(9) 0.0138(6) 0.088(3) Uiso 0.25 d P 4
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'
P P 0.1023 0.0942 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 Cl2 105.61(5) . . y
Mo2 Mo1 Cl1 110.94(5) . . y
Cl2 Mo1 Cl1 143.01(6) . . y
Mo2 Mo1 P1 95.57(4) . . y
Cl2 Mo1 P1 82.83(6) . . y
Cl1 Mo1 P1 88.14(6) . . y
Mo2 Mo1 P2 98.72(4) . . y
Cl2 Mo1 P2 85.29(6) . . y
Cl1 Mo1 P2 94.50(6) . . y
P1 Mo1 P2 163.44(6) . . y
Mo1 Mo2 Cl3 111.24(5) . . y
Mo1 Mo2 Cl4 105.38(5) . . y
Cl3 Mo2 Cl4 142.25(7) . . y
Mo1 Mo2 P4 96.82(4) . . y
Cl3 Mo2 P4 85.64(6) . . y
Cl4 Mo2 P4 81.17(6) . . y
Mo1 Mo2 P3 98.79(4) . . y
Cl3 Mo2 P3 98.27(6) . . y
Cl4 Mo2 P3 84.69(6) . . y
P4 Mo2 P3 161.24(5) . . y
C7 P1 C13 106.7(5) . . n
C7 P1 C1 98.3(7) . . n
C13 P1 C1 105.2(3) . . n
C13 P1 C7X 105.2(5) . . n
C1 P1 C7X 107.3(7) . . n
C7 P1 Mo1 117.2(6) . . n
C13 P1 Mo1 106.9(2) . . n
C1 P1 Mo1 121.3(2) . . n
C7X P1 Mo1 109.8(5) . . n
C26 P2 C32 101.7(3) . . n
C26 P2 C38 106.0(3) . . n
C32 P2 C38 102.9(3) . . n
C26 P2 Mo1 120.4(2) . . n
C32 P2 Mo1 117.6(2) . . n
C38 P2 Mo1 106.5(2) . . n
C20 P3 C14X 102.3(3) . . n
C20 P3 C14 102.3(3) . . n
C20 P3 C13 103.4(3) . . n
C14X P3 C13 103.8(3) . . n
C14 P3 C13 103.8(3) . . n
C20 P3 Mo2 123.9(2) . . n
C14X P3 Mo2 114.8(2) . . n
C14 P3 Mo2 114.8(2) . . n
C13 P3 Mo2 106.4(2) . . n
C45 P4 C38 103.6(3) . . n
C45 P4 C39 103.7(3) . . n
C38 P4 C39 107.0(3) . . n
C45 P4 Mo2 123.3(2) . . n
C38 P4 Mo2 106.4(2) . . n
C39 P4 Mo2 111.7(2) . . n
C6 C1 C2 119.1(7) . . n
C6 C1 P1 121.2(5) . . n
C2 C1 P1 119.8(6) . . n
C3 C2 C1 120.8(8) . . n
C2 C3 C4 120.0(8) . . n
C5 C4 C3 119.6(8) . . n
C4 C5 C6 120.3(9) . . n
C1 C6 C5 120.2(7) . . n
C8 C7 C12 118.7(11) . . n
C8 C7 P1 126.1(10) . . n
C12 C7 P1 115.1(10) . . n
C7 C8 C9 122.6(8) . . n
C10 C9 C8 116.9(9) . . n
C11 C10 C9 121.7(13) . . n
C10 C11 C12 120.2(14) . . n
C7 C12 C11 119.5(13) . . n
C8X C7X C12X 120.7(10) . . n
C8X C7X P1 120.5(9) . . n
C12X C7X P1 118.8(9) . . n
C7X C8X C9X 118.6(8) . . n
C10X C9X C8X 120.7(8) . . n
C9X C10X C11X 120.1(10) . . n
C10X C11X C12X 118.5(11) . . n
C7X C12X C11X 121.2(11) . . n
P1 C13 P3 106.0(3) . . n
C19 C14 C15 116.1(8) . . n
C19 C14 P3 119.9(7) . . n
C15 C14 P3 123.9(6) . . n
C16 C15 C14 120.3(10) . . n
C15 C16 C17 118.2(11) . . n
C18 C17 C16 122.3(9) . . n
C17 C18 C19 120.2(11) . . n
C14 C19 C18 122.6(11) . . n
C15X C14X C19X 120.7(9) . . n
C15X C14X P3 122.8(7) . . n
C19X C14X P3 116.3(7) . . n
C14X C15X C16X 120.6(11) . . n
C17X C16X C15X 120.4(12) . . n
C18X C17X C16X 117.6(10) . . n
C17X C18X C19X 120.5(11) . . n
C14X C19X C18X 118.7(11) . . n
C21 C20 C25 118.9(6) . . n
C21 C20 P3 121.6(5) . . n
C25 C20 P3 119.5(5) . . n
C20 C21 C22 119.6(7) . . n
C23 C22 C21 121.4(8) . . n
C22 C23 C24 120.2(7) . . n
C23 C24 C25 119.5(7) . . n
C20 C25 C24 120.4(7) . . n
C31 C26 C27 118.0(7) . . n
C31 C26 P2 122.6(6) . . n
C27 C26 P2 119.3(5) . . n
C26 C27 C28 121.7(7) . . n
C29 C28 C27 118.9(7) . . n
C28 C29 C30 120.7(7) . . n
C29 C30 C31 120.3(8) . . n
C26 C31 C30 120.4(8) . . n
C33 C32 C37 119.0(7) . . n
C33 C32 P2 120.5(5) . . n
C37 C32 P2 120.5(6) . . n
C34 C33 C32 120.3(7) . . n
C35 C34 C33 120.2(9) . . n
C36 C35 C34 120.0(8) . . n
C35 C36 C37 120.8(8) . . n
C36 C37 C32 119.6(9) . . n
P4 C38 P2 106.6(3) . . n
C44 C39 C40 118.1(6) . . n
C44 C39 P4 124.3(5) . . n
C40 C39 P4 117.5(5) . . n
C39 C40 C41 120.8(7) . . n
C42 C41 C40 120.9(7) . . n
C41 C42 C43 118.2(7) . . n
C42 C43 C44 121.4(8) . . n
C39 C44 C43 120.6(7) . . n
C50 C45 C46 118.8(6) . . n
C50 C45 P4 120.9(5) . . n
C46 C45 P4 120.2(5) . . n
C47 C46 C45 120.3(7) . . n
C48 C47 C46 120.3(7) . . n
C47 C48 C49 119.7(7) . . n
C48 C49 C50 120.9(7) . . n
C49 C50 C45 120.1(7) . . n
Cl6 C51 Cl6X 44.0(7) . . n
Cl6 C51 Cl6Y 18.9(6) . . n
Cl6X C51 Cl6Y 61.2(9) . . n
Cl6 C51 Cl5X 100.3(9) . . n
Cl6X C51 Cl5X 83.9(9) . . n
Cl6Y C51 Cl5X 97.1(9) . . n
Cl6 C51 Cl5 113.9(9) . . n
Cl6X C51 Cl5 102.0(9) . . n
Cl6Y C51 Cl5 106.1(9) . . n
Cl5X C51 Cl5 18.1(3) . . n
Cl5X Cl5 C51 76.7(13) . . n
Cl5 Cl5X C51 85.2(13) . . n
Cl5 Cl5X Cl6X 131.4(14) . . n
C51 Cl5X Cl6X 46.2(6) . . n
Cl6Y Cl6 Cl6X 149.4(26) . . n
Cl6Y Cl6 C51 96.3(23) . . n
Cl6X Cl6 C51 70.7(10) . . n
Cl6 Cl6X C51 65.3(10) . . n
Cl6 Cl6X Cl6Y 9.7(8) . . n
C51 Cl6X Cl6Y 62.1(9) . . n
Cl6 Cl6X Cl5X 89.3(10) . . n
C51 Cl6X Cl5X 49.9(7) . . n
Cl6Y Cl6X Cl5X 80.4(9) . . n
Cl6 Cl6Y Cl6X 21.0(18) . . n
Cl6 Cl6Y C51 64.8(21) . . n
Cl6X Cl6Y C51 56.7(9) . . n
Cl8 C52 Cl7 117.7(17) . . n
Cl10 C53 Cl9 135.4(16) . . n
Cl11 C54 C54 108.1(63) . 3_765 n
Cl11 C54 Cl11 143.1(36) . 3_765 n
C54 C54 Cl11 35.0(38) 3_765 3_765 n
Cl11 C54 Cl12 83.6(28) . . n
C54 C54 Cl12 144.9(61) 3_765 . n
Cl11 C54 Cl12 125.7(28) 3_765 . n
C54 Cl11 C54 36.9(35) . 3_765 n
C54 Cl11 Cl12 65.4(25) . . n
C54 Cl11 Cl12 96.9(19) 3_765 . n
C54 Cl12 Cl11 31.0(14) . . n
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
Mo1 Mo2 2.1497(7) . y
Mo1 Cl2 2.405(2) . y
Mo1 Cl1 2.405(2) . y
Mo1 P1 2.539(2) . y
Mo1 P2 2.638(2) . y
Mo2 Cl3 2.387(2) . y
Mo2 Cl4 2.404(2) . y
Mo2 P4 2.534(2) . y
Mo2 P3 2.655(2) . y
P1 C7 1.782(13) . n
P1 C13 1.822(6) . n
P1 C1 1.833(7) . n
P1 C7X 1.870(12) . n
P2 C26 1.814(7) . n
P2 C32 1.828(7) . n
P2 C38 1.844(6) . n
P3 C20 1.821(7) . n
P3 C14X 1.829(6) . n
P3 C14 1.829(6) . n
P3 C13 1.836(6) . n
P4 C45 1.822(7) . n
P4 C38 1.825(6) . n
P4 C39 1.829(6) . n
C1 C6 1.365(11) . n
C1 C2 1.400(10) . n
C2 C3 1.359(12) . n
C3 C4 1.393(14) . n
C4 C5 1.368(13) . n
C5 C6 1.394(11) . n
C7 C8 1.371(14) . n
C7 C12 1.38(2) . n
C8 C9 1.407(11) . n
C9 C10 1.37(2) . n
C10 C11 1.37(2) . n
C11 C12 1.41(2) . n
C7X C8X 1.363(13) . n
C7X C12X 1.37(2) . n
C8X C9X 1.407(11) . n
C9X C10X 1.373(14) . n
C10X C11X 1.39(2) . n
C11X C12X 1.39(2) . n
C14 C19 1.370(14) . n
C14 C15 1.424(14) . n
C15 C16 1.38(2) . n
C16 C17 1.419(15) . n
C17 C18 1.268(15) . n
C18 C19 1.39(2) . n
C14X C15X 1.335(14) . n
C14X C19X 1.386(14) . n
C15X C16X 1.38(2) . n
C16X C17X 1.38(2) . n
C17X C18X 1.38(2) . n
C18X C19X 1.40(2) . n
C20 C21 1.389(10) . n
C20 C25 1.397(10) . n
C21 C22 1.390(11) . n
C22 C23 1.359(12) . n
C23 C24 1.378(12) . n
C24 C25 1.398(11) . n
C26 C31 1.381(10) . n
C26 C27 1.386(10) . n
C27 C28 1.393(10) . n
C28 C29 1.359(11) . n
C29 C30 1.373(12) . n
C30 C31 1.387(11) . n
C32 C33 1.383(11) . n
C32 C37 1.392(11) . n
C33 C34 1.382(11) . n
C34 C35 1.374(13) . n
C35 C36 1.359(14) . n
C36 C37 1.388(13) . n
C39 C44 1.360(10) . n
C39 C40 1.376(10) . n
C40 C41 1.382(11) . n
C41 C42 1.351(12) . n
C42 C43 1.370(12) . n
C43 C44 1.376(12) . n
C45 C50 1.381(9) . n
C45 C46 1.388(10) . n
C46 C47 1.384(11) . n
C47 C48 1.364(11) . n
C48 C49 1.370(11) . n
C49 C50 1.378(10) . n
C51 Cl6 1.67(2) . n
C51 Cl6X 1.74(2) . n
C51 Cl6Y 1.84(2) . n
C51 Cl5X 1.84(2) . n
C51 Cl5 1.89(2) . n
Cl5 Cl5X 0.587(10) . n
Cl5X Cl6X 2.39(2) . n
Cl6 Cl6Y 0.60(2) . n
Cl6 Cl6X 1.28(2) . n
Cl6X Cl6Y 1.82(2) . n
C52 Cl8 1.57(3) . n
C52 Cl7 1.85(3) . n
C53 Cl10 1.45(3) . n
C53 Cl9 1.65(2) . n
C54 Cl11 1.01(4) . n
C54 C54 1.06(7) 3_765 n
C54 Cl11 1.67(5) 3_765 n
C54 Cl12 1.78(4) . n
Cl11 C54 1.67(5) 3_765 n
Cl11 Cl12 1.95(2) . n
