#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315908.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_4315908
loop_
_publ_author_name
'Andrés G. Algarra'
'Manuel G. Basallote'
'M. Jesús Fernández-Trujillo'
'Marta Feliz'
'Eva Guillamón'
'Rosa Llusar'
'Ivan Sorribes'
'Cristian Vicent'
_publ_contact_author             'Rosa Llusar'
_publ_contact_author_address
;
 Departament de Química Física i Analítica, Universitat Jaume I,  
 Av. Sos Baynat s/n,  12071 Castelló de la Plana, Spain.
;
_publ_contact_author_email       llusar@exp.uji.es
_publ_contact_author_phone       '+34 964 728086'
_publ_section_title
;
 Chiral [Mo3S4H3(diphosphine)3]+ Hydrido Clusters and Study of the Effect
 of the Metal Atom on the Kinetics of the Acid-Assisted Substitution of
 the Coordinated Hydride: Mo vs W
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5935
_journal_page_last               5942
_journal_paper_doi               10.1021/ic100381u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42.5 H69 B Cl Mo3 P6 S4'
_chemical_formula_weight         1228.12
_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_creation_method           SHELXL-97
_cell_angle_alpha                119.268(2)
_cell_angle_beta                 105.991(3)
_cell_angle_gamma                98.261(3)
_cell_formula_units_Z            2
_cell_length_a                   15.2759(17)
_cell_length_b                   15.9639(18)
_cell_length_c                   16.1002(18)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.46
_cell_volume                     3105.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.917289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.063
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+30.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                7562
_reflns_number_total             10441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100381u_si_001_1.cif
_cod_data_source_block           '[1]BPh4_0.5CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_formula_sum        'C42.50 H69 B Cl Mo3 P6 S4'
_cod_database_code               4315908
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
Mo1 Mo 0.02593(6) 0.73441(6) 0.23920(6) 0.0351(2) Uani 1 1 d . . .
Mo2 Mo -0.04608(6) 0.64083(6) 0.32190(7) 0.0345(2) Uani 1 1 d . . .
Mo3 Mo 0.14961(6) 0.70946(6) 0.37904(6) 0.0340(2) Uani 1 1 d . . .
S1 S 0.05109(19) 0.81132(19) 0.41475(19) 0.0390(6) Uani 1 1 d . . .
S2 S -0.1058(2) 0.5864(2) 0.1481(2) 0.0444(6) Uani 1 1 d . . .
S3 S 0.0610(2) 0.5543(2) 0.3397(2) 0.0439(6) Uani 1 1 d . . .
S4 S 0.1565(2) 0.6788(2) 0.2242(2) 0.0421(6) Uani 1 1 d . . .
P1 P 0.0088(2) 0.7238(2) 0.0762(2) 0.0475(7) Uani 1 1 d . . .
P2 P -0.0926(3) 0.8269(3) 0.2296(3) 0.0542(8) Uani 1 1 d . . .
P3 P -0.1820(2) 0.4934(2) 0.2613(2) 0.0484(7) Uani 1 1 d . . .
P4 P -0.0534(2) 0.6806(2) 0.4917(2) 0.0432(7) Uani 1 1 d . . .
P5 P 0.2893(2) 0.6517(2) 0.4096(2) 0.0466(7) Uani 1 1 d . . .
P6 P 0.2877(2) 0.8734(2) 0.4702(2) 0.0495(7) Uani 1 1 d . . .
C1 C -0.0291(14) 0.6012(12) -0.0413(10) 0.095(6) Uani 1 1 d . . .
H1A H -0.0866 0.5581 -0.0506 0.143 Uiso 1 1 calc R . .
H1B H 0.0210 0.5715 -0.0375 0.143 Uiso 1 1 calc R . .
H1C H -0.0420 0.6081 -0.0991 0.143 Uiso 1 1 calc R . .
C2 C 0.1151(11) 0.7929(14) 0.0808(13) 0.084(5) Uani 1 1 d . . .
H2A H 0.1405 0.8610 0.1418 0.126 Uiso 1 1 calc R . .
H2B H 0.0993 0.7950 0.0201 0.126 Uiso 1 1 calc R . .
H2C H 0.1626 0.7597 0.0831 0.126 Uiso 1 1 calc R . .
C3 C -0.0814(13) 0.7779(15) 0.0455(12) 0.089(5) Uani 1 1 d . . .
H3A H -0.0663 0.8039 0.0061 0.107 Uiso 1 1 calc R . .
H3B H -0.1438 0.7245 0.0018 0.107 Uiso 1 1 calc R . .
C4 C -0.0882(14) 0.8606(15) 0.1378(15) 0.097(6) Uani 1 1 d . . .
H4A H -0.1458 0.8764 0.1161 0.117 Uiso 1 1 calc R . .
H4B H -0.0328 0.9211 0.1718 0.117 Uiso 1 1 calc R . .
C7 C -0.2996(10) 0.4940(13) 0.1971(12) 0.084(5) Uani 1 1 d . . .
H7A H -0.3062 0.5587 0.2395 0.126 Uiso 1 1 calc R . .
H7B H -0.3491 0.4410 0.1867 0.126 Uiso 1 1 calc R . .
H7C H -0.3059 0.4826 0.1311 0.126 Uiso 1 1 calc R . .
C9 C -0.1927(10) 0.4910(11) 0.3703(10) 0.067(4) Uani 1 1 d . . .
H9A H -0.2587 0.4529 0.3500 0.080 Uiso 1 1 calc R . .
H9B H -0.1511 0.4563 0.3876 0.080 Uiso 1 1 calc R . .
C10 C -0.1664(10) 0.5928(11) 0.4612(11) 0.068(4) Uani 1 1 d . . .
H10A H -0.1604 0.5886 0.5205 0.082 Uiso 1 1 calc R . .
H10B H -0.2179 0.6201 0.4499 0.082 Uiso 1 1 calc R . .
C11 C -0.0582(12) 0.8028(10) 0.5804(11) 0.075(4) Uani 1 1 d . . .
H11A H -0.0016 0.8553 0.6011 0.112 Uiso 1 1 calc R . .
H11B H -0.0611 0.8059 0.6407 0.112 Uiso 1 1 calc R . .
H11C H -0.1146 0.8126 0.5470 0.112 Uiso 1 1 calc R . .
C12 C 0.0360(12) 0.6638(14) 0.5743(11) 0.083(5) Uani 1 1 d . . .
H12A H 0.0444 0.5996 0.5338 0.124 Uiso 1 1 calc R . .
H12B H 0.0160 0.6650 0.6262 0.124 Uiso 1 1 calc R . .
H12C H 0.0960 0.7178 0.6073 0.124 Uiso 1 1 calc R . .
C13 C 0.2946(11) 0.5406(11) 0.2998(11) 0.072(4) Uani 1 1 d . . .
H13A H 0.2861 0.5500 0.2440 0.108 Uiso 1 1 calc R . .
H13B H 0.2444 0.4810 0.2769 0.108 Uiso 1 1 calc R . .
H13C H 0.3562 0.5324 0.3209 0.108 Uiso 1 1 calc R . .
C14 C 0.3074(12) 0.6174(13) 0.5038(12) 0.083(5) Uani 1 1 d . . .
H14A H 0.2508 0.5643 0.4821 0.125 Uiso 1 1 calc R . .
H14B H 0.3192 0.6759 0.5705 0.125 Uiso 1 1 calc R . .
H14C H 0.3619 0.5939 0.5087 0.125 Uiso 1 1 calc R . .
C15 C 0.4004(9) 0.7537(10) 0.4606(12) 0.067(4) Uani 1 1 d . . .
H15A H 0.4542 0.7433 0.4988 0.081 Uiso 1 1 calc R . .
H15B H 0.4119 0.7510 0.4032 0.081 Uiso 1 1 calc R . .
C16 C 0.3957(9) 0.8548(10) 0.5297(12) 0.071(4) Uani 1 1 d . . .
H16A H 0.4520 0.9069 0.5473 0.085 Uiso 1 1 calc R . .
H16B H 0.3970 0.8624 0.5937 0.085 Uiso 1 1 calc R . .
C100 C 0.3569(8) 0.2483(8) 0.2178(8) 0.043(3) Uani 1 1 d . . .
C101 C 0.4538(9) 0.2628(10) 0.2408(11) 0.066(4) Uani 1 1 d . . .
H101 H 0.4858 0.2434 0.2831 0.079 Uiso 1 1 calc R . .
C102 C 0.5067(10) 0.3047(12) 0.2045(13) 0.082(5) Uani 1 1 d . . .
H102 H 0.5718 0.3116 0.2217 0.098 Uiso 1 1 calc R . .
C103 C 0.4640(12) 0.3353(14) 0.1445(12) 0.093(6) Uani 1 1 d . . .
H103 H 0.4986 0.3627 0.1191 0.111 Uiso 1 1 calc R . .
C104 C 0.3688(13) 0.3253(14) 0.1218(12) 0.093(6) Uani 1 1 d . . .
H104 H 0.3387 0.3473 0.0813 0.112 Uiso 1 1 calc R . .
C105 C 0.3148(10) 0.2826(11) 0.1579(10) 0.067(4) Uani 1 1 d . . .
H105 H 0.2501 0.2772 0.1414 0.080 Uiso 1 1 calc R . .
C106 C 0.3409(8) 0.2538(8) 0.3842(8) 0.044(3) Uani 1 1 d . . .
C107 C 0.3985(9) 0.3561(9) 0.4495(9) 0.059(3) Uani 1 1 d . . .
H107 H 0.4150 0.3892 0.4191 0.071 Uiso 1 1 calc R . .
C108 C 0.4328(10) 0.4115(12) 0.5575(10) 0.070(4) Uani 1 1 d . . .
H108 H 0.4707 0.4798 0.5973 0.084 Uiso 1 1 calc R . .
C109 C 0.4106(11) 0.3656(13) 0.6033(11) 0.077(5) Uani 1 1 d . . .
H109 H 0.4344 0.4018 0.6754 0.093 Uiso 1 1 calc R . .
C110 C 0.3516(12) 0.2630(15) 0.5430(12) 0.082(5) Uani 1 1 d . . .
H110 H 0.3354 0.2311 0.5745 0.099 Uiso 1 1 calc R . .
C111 C 0.3174(9) 0.2093(10) 0.4338(9) 0.057(3) Uani 1 1 d . . .
H111 H 0.2778 0.1417 0.3938 0.068 Uiso 1 1 calc R . .
C112 C 0.3111(8) 0.0785(8) 0.2018(8) 0.041(2) Uani 1 1 d . . .
C113 C 0.3667(9) 0.0445(9) 0.2533(9) 0.052(3) Uani 1 1 d . . .
H113 H 0.3941 0.0844 0.3255 0.063 Uiso 1 1 calc R . .
C114 C 0.3840(11) -0.0485(11) 0.2011(12) 0.072(4) Uani 1 1 d . . .
H114 H 0.4224 -0.0682 0.2392 0.086 Uiso 1 1 calc R . .
C115 C 0.3447(10) -0.1094(10) 0.0954(12) 0.066(4) Uani 1 1 d . . .
H115 H 0.3554 -0.1710 0.0605 0.079 Uiso 1 1 calc R . .
C116 C 0.2895(10) -0.0776(9) 0.0423(10) 0.060(3) Uani 1 1 d . . .
H116 H 0.2619 -0.1187 -0.0300 0.072 Uiso 1 1 calc R . .
C117 C 0.2733(9) 0.0129(9) 0.0919(9) 0.052(3) Uani 1 1 d . . .
H117 H 0.2363 0.0321 0.0522 0.063 Uiso 1 1 calc R . .
C118 C 0.1849(8) 0.1844(8) 0.2206(8) 0.040(2) Uani 1 1 d . . .
C119 C 0.1622(8) 0.2745(8) 0.2546(8) 0.044(3) Uani 1 1 d . . .
H119 H 0.2126 0.3363 0.2982 0.052 Uiso 1 1 calc R . .
C120 C 0.0693(10) 0.2761(10) 0.2266(9) 0.055(3) Uani 1 1 d . . .
H120 H 0.0578 0.3378 0.2506 0.066 Uiso 1 1 calc R . .
C121 C -0.0067(9) 0.1860(10) 0.1628(9) 0.053(3) Uani 1 1 d . . .
H121 H -0.0699 0.1858 0.1421 0.063 Uiso 1 1 calc R . .
C122 C 0.0126(9) 0.0956(9) 0.1301(9) 0.056(3) Uani 1 1 d . . .
H122 H -0.0380 0.0340 0.0886 0.067 Uiso 1 1 calc R . .
C123 C 0.1062(8) 0.0969(9) 0.1590(8) 0.048(3) Uani 1 1 d . . .
H123 H 0.1170 0.0349 0.1357 0.058 Uiso 1 1 calc R . .
C17 C 0.2877(12) 0.9898(11) 0.5790(12) 0.088(5) Uani 1 1 d . . .
H17A H 0.2715 0.9754 0.6253 0.132 Uiso 1 1 calc R . .
H17B H 0.2410 1.0149 0.5533 0.132 Uiso 1 1 calc R . .
H17C H 0.3506 1.0403 0.6157 0.132 Uiso 1 1 calc R . .
C6 C -0.2206(11) 0.7639(15) 0.1872(16) 0.099(6) Uani 1 1 d . . .
H6A H -0.2286 0.7419 0.2313 0.148 Uiso 1 1 calc R . .
H6B H -0.2455 0.7061 0.1168 0.148 Uiso 1 1 calc R . .
H6C H -0.2550 0.8107 0.1914 0.148 Uiso 1 1 calc R . .
C8 C -0.1813(13) 0.3679(11) 0.1749(13) 0.090(5) Uani 1 1 d . . .
H8A H -0.1207 0.3614 0.2037 0.135 Uiso 1 1 calc R . .
H8B H -0.1901 0.3572 0.1086 0.135 Uiso 1 1 calc R . .
H8C H -0.2328 0.3180 0.1661 0.135 Uiso 1 1 calc R . .
C18 C 0.3165(13) 0.9182(13) 0.3943(13) 0.099(6) Uani 1 1 d . . .
H18A H 0.2613 0.9288 0.3599 0.148 Uiso 1 1 calc R . .
H18B H 0.3342 0.8685 0.3434 0.148 Uiso 1 1 calc R . .
H18C H 0.3695 0.9812 0.4392 0.148 Uiso 1 1 calc R . .
C5 C -0.0714(15) 0.9443(12) 0.3472(14) 0.107(7) Uani 1 1 d . . .
H5A H -0.0739 0.9314 0.3990 0.161 Uiso 1 1 calc R . .
H5B H -0.1200 0.9734 0.3339 0.161 Uiso 1 1 calc R . .
H5C H -0.0089 0.9908 0.3717 0.161 Uiso 1 1 calc R . .
B1 B 0.3012(8) 0.1945(9) 0.2576(8) 0.044(3) Uani 1 1 d . . .
C200 C 0.2522(8) 0.9291(9) 0.7827(8) 0.097(11) Uiso 0.50 1 d PR . .
H200 H 0.2519 0.9470 0.7331 0.116 Uiso 0.50 1 d PR . .
H201 H 0.1863 0.8947 0.7665 0.116 Uiso 0.50 1 d PR . .
Cl10 Cl 0.3010(8) 1.0286(9) 0.8988(8) 0.66(5) Uiso 0.50 1 d PR . .
Cl11 Cl 0.3206(8) 0.8535(9) 0.7789(8) 0.43(2) Uiso 0.50 1 d PR . .
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'
B B 0.0013 0.0007 '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'
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
S4 Mo1 S2 104.86(11) . . ?
S4 Mo1 S1 105.57(10) . . ?
S2 Mo1 S1 105.58(10) . . ?
S4 Mo1 P1 84.59(10) . . ?
S2 Mo1 P1 90.75(10) . . ?
S1 Mo1 P1 157.37(11) . . ?
S4 Mo1 P2 159.55(11) . . ?
S2 Mo1 P2 87.47(11) . . ?
S1 Mo1 P2 86.16(11) . . ?
P1 Mo1 P2 78.90(11) . . ?
S4 Mo1 Mo2 101.82(7) . . ?
S2 Mo1 Mo2 53.93(7) . . ?
S1 Mo1 Mo2 54.17(7) . . ?
P1 Mo1 Mo2 144.66(8) . . ?
P2 Mo1 Mo2 98.63(8) . . ?
S4 Mo1 Mo3 53.94(7) . . ?
S2 Mo1 Mo3 101.84(8) . . ?
S1 Mo1 Mo3 54.15(7) . . ?
P1 Mo1 Mo3 138.42(9) . . ?
P2 Mo1 Mo3 140.31(9) . . ?
Mo2 Mo1 Mo3 60.09(3) . . ?
S2 Mo2 S3 106.14(11) . . ?
S2 Mo2 S1 105.79(10) . . ?
S3 Mo2 S1 104.98(10) . . ?
S2 Mo2 P3 83.74(10) . . ?
S3 Mo2 P3 90.06(11) . . ?
S1 Mo2 P3 158.70(11) . . ?
S2 Mo2 P4 156.83(11) . . ?
S3 Mo2 P4 89.14(10) . . ?
S1 Mo2 P4 86.27(9) . . ?
P3 Mo2 P4 78.83(10) . . ?
S2 Mo2 Mo1 53.92(7) . . ?
S3 Mo2 Mo1 102.45(8) . . ?
S1 Mo2 Mo1 54.41(7) . . ?
P3 Mo2 Mo1 137.61(8) . . ?
P4 Mo2 Mo1 140.59(8) . . ?
S2 Mo2 Mo3 101.86(8) . . ?
S3 Mo2 Mo3 53.73(7) . . ?
S1 Mo2 Mo3 54.22(7) . . ?
P3 Mo2 Mo3 143.65(9) . . ?
P4 Mo2 Mo3 101.23(8) . . ?
Mo1 Mo2 Mo3 60.13(3) . . ?
S3 Mo3 S4 105.98(10) . . ?
S3 Mo3 S1 105.11(10) . . ?
S4 Mo3 S1 105.36(10) . . ?
S3 Mo3 P5 84.70(10) . . ?
S4 Mo3 P5 89.41(10) . . ?
S1 Mo3 P5 158.79(10) . . ?
S3 Mo3 P6 159.42(11) . . ?
S4 Mo3 P6 86.72(10) . . ?
S1 Mo3 P6 86.41(10) . . ?
P5 Mo3 P6 79.20(10) . . ?
S3 Mo3 Mo2 54.02(7) . . ?
S4 Mo3 Mo2 101.35(8) . . ?
S1 Mo3 Mo2 54.07(7) . . ?
P5 Mo3 Mo2 138.72(8) . . ?
P6 Mo3 Mo2 140.46(9) . . ?
S3 Mo3 Mo1 102.41(8) . . ?
S4 Mo3 Mo1 53.65(7) . . ?
S1 Mo3 Mo1 54.23(7) . . ?
P5 Mo3 Mo1 143.02(8) . . ?
P6 Mo3 Mo1 98.16(8) . . ?
Mo2 Mo3 Mo1 59.79(3) . . ?
Mo2 S1 Mo3 71.71(8) . . ?
Mo2 S1 Mo1 71.42(8) . . ?
Mo3 S1 Mo1 71.62(8) . . ?
Mo1 S2 Mo2 72.15(8) . . ?
Mo3 S3 Mo2 72.25(8) . . ?
Mo1 S4 Mo3 72.41(8) . . ?
C2 P1 C1 103.4(9) . . ?
C2 P1 C3 104.7(8) . . ?
C1 P1 C3 103.3(9) . . ?
C2 P1 Mo1 115.0(5) . . ?
C1 P1 Mo1 118.8(5) . . ?
C3 P1 Mo1 110.1(5) . . ?
C5 P2 C4 105.3(9) . . ?
C5 P2 C6 100.5(10) . . ?
C4 P2 C6 104.6(8) . . ?
C5 P2 Mo1 116.8(6) . . ?
C4 P2 Mo1 107.8(5) . . ?
C6 P2 Mo1 120.2(6) . . ?
C8 P3 C7 104.4(8) . . ?
C8 P3 C9 103.9(8) . . ?
C7 P3 C9 102.8(7) . . ?
C8 P3 Mo2 118.5(6) . . ?
C7 P3 Mo2 114.6(5) . . ?
C9 P3 Mo2 111.0(4) . . ?
C12 P4 C11 102.7(8) . . ?
C12 P4 C10 103.5(7) . . ?
C11 P4 C10 102.7(7) . . ?
C12 P4 Mo2 118.5(5) . . ?
C11 P4 Mo2 119.6(5) . . ?
C10 P4 Mo2 107.7(4) . . ?
C14 P5 C13 101.6(8) . . ?
C14 P5 C15 105.1(7) . . ?
C13 P5 C15 105.0(7) . . ?
C14 P5 Mo3 115.6(6) . . ?
C13 P5 Mo3 118.6(5) . . ?
C15 P5 Mo3 109.7(5) . . ?
C18 P6 C16 105.6(8) . . ?
C18 P6 C17 101.3(9) . . ?
C16 P6 C17 102.6(8) . . ?
C18 P6 Mo3 118.9(5) . . ?
C16 P6 Mo3 107.0(5) . . ?
C17 P6 Mo3 119.5(5) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 113.6(11) . . ?
C4 C3 H3A 108.8 . . ?
P1 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
P1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 P2 112.0(11) . . ?
C3 C4 H4A 109.2 . . ?
P2 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
P2 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C9 P3 111.8(9) . . ?
C10 C9 H9A 109.2 . . ?
P3 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
P3 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 P4 113.6(10) . . ?
C9 C10 H10A 108.8 . . ?
P4 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
P4 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P5 C13 H13A 109.5 . . ?
P5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P5 C14 H14A 109.5 . . ?
P5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P5 111.9(10) . . ?
C16 C15 H15A 109.2 . . ?
P5 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
P5 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 P6 112.0(9) . . ?
C15 C16 H16A 109.2 . . ?
P6 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
P6 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C101 C100 C105 115.0(11) . . ?
C101 C100 B1 120.4(10) . . ?
C105 C100 B1 124.6(11) . . ?
C100 C101 C102 123.9(13) . . ?
C100 C101 H101 118.1 . . ?
C102 C101 H101 118.1 . . ?
C103 C102 C101 120.2(14) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 118.4(14) . . ?
C102 C103 H103 120.8 . . ?
C104 C103 H103 120.8 . . ?
C103 C104 C105 121.8(15) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 H104 119.1 . . ?
C100 C105 C104 120.8(14) . . ?
C100 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C111 C106 C107 115.3(11) . . ?
C111 C106 B1 123.6(10) . . ?
C107 C106 B1 121.0(10) . . ?
C108 C107 C106 123.9(14) . . ?
C108 C107 H107 118.1 . . ?
C106 C107 H107 118.1 . . ?
C109 C108 C107 119.4(14) . . ?
C109 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
C108 C109 C110 120.3(13) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C111 C110 C109 118.8(14) . . ?
C111 C110 H110 120.6 . . ?
C109 C110 H110 120.6 . . ?
C106 C111 C110 122.3(13) . . ?
C106 C111 H111 118.9 . . ?
C110 C111 H111 118.9 . . ?
C113 C112 C117 114.4(11) . . ?
C113 C112 B1 124.9(9) . . ?
C117 C112 B1 119.9(9) . . ?
C112 C113 C114 122.8(12) . . ?
C112 C113 H113 118.6 . . ?
C114 C113 H113 118.6 . . ?
C115 C114 C113 120.5(13) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C114 C115 C116 118.1(12) . . ?
C114 C115 H115 121.0 . . ?
C116 C115 H115 121.0 . . ?
C115 C116 C117 122.0(12) . . ?
C115 C116 H116 119.0 . . ?
C117 C116 H116 119.0 . . ?
C116 C117 C112 122.3(12) . . ?
C116 C117 H117 118.9 . . ?
C112 C117 H117 118.9 . . ?
C123 C118 C119 114.5(10) . . ?
C123 C118 B1 127.7(10) . . ?
C119 C118 B1 117.8(9) . . ?
C120 C119 C118 123.3(10) . . ?
C120 C119 H119 118.3 . . ?
C118 C119 H119 118.3 . . ?
C119 C120 C121 119.6(11) . . ?
C119 C120 H120 120.2 . . ?
C121 C120 H120 120.2 . . ?
C120 C121 C122 118.8(12) . . ?
C120 C121 H121 120.6 . . ?
C122 C121 H121 120.6 . . ?
C123 C122 C121 119.9(11) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C118 123.8(11) . . ?
C122 C123 H123 118.1 . . ?
C118 C123 H123 118.1 . . ?
P6 C17 H17A 109.5 . . ?
P6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P6 C18 H18A 109.5 . . ?
P6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C100 B1 C106 115.1(8) . . ?
C100 B1 C118 112.3(9) . . ?
C106 B1 C118 103.9(8) . . ?
C100 B1 C112 104.1(9) . . ?
C106 B1 C112 112.1(8) . . ?
C118 B1 C112 109.5(8) . . ?
Cl10 C200 Cl11 105.7 . . ?
Cl10 C200 H200 110.6 . . ?
Cl11 C200 H200 110.6 . . ?
Cl10 C200 H201 110.6 . . ?
Cl11 C200 H201 110.6 . . ?
H200 C200 H201 108.7 . . ?
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 S4 2.321(3) . ?
Mo1 S2 2.325(3) . ?
Mo1 S1 2.349(3) . ?
Mo1 P1 2.481(3) . ?
Mo1 P2 2.514(3) . ?
Mo1 Mo2 2.7378(12) . ?
Mo1 Mo3 2.7472(12) . ?
Mo2 S2 2.325(3) . ?
Mo2 S3 2.333(3) . ?
Mo2 S1 2.342(3) . ?
Mo2 P3 2.457(3) . ?
Mo2 P4 2.526(3) . ?
Mo2 Mo3 2.7461(13) . ?
Mo3 S3 2.325(3) . ?
Mo3 S4 2.330(3) . ?
Mo3 S1 2.346(3) . ?
Mo3 P5 2.464(3) . ?
Mo3 P6 2.531(3) . ?
P1 C2 1.788(14) . ?
P1 C1 1.788(15) . ?
P1 C3 1.810(15) . ?
P2 C5 1.795(16) . ?
P2 C4 1.817(15) . ?
P2 C6 1.824(16) . ?
P3 C8 1.800(15) . ?
P3 C7 1.814(15) . ?
P3 C9 1.825(13) . ?
P4 C12 1.777(13) . ?
P4 C11 1.796(13) . ?
P4 C10 1.830(13) . ?
P5 C14 1.818(13) . ?
P5 C13 1.825(14) . ?
P5 C15 1.827(12) . ?
P6 C18 1.805(14) . ?
P6 C16 1.811(13) . ?
P6 C17 1.827(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.47(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 C10 1.451(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.47(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C100 C101 1.379(17) . ?
C100 C105 1.385(16) . ?
C100 B1 1.581(16) . ?
C101 C102 1.389(19) . ?
C101 H101 0.9300 . ?
C102 C103 1.34(2) . ?
C102 H102 0.9300 . ?
C103 C104 1.36(2) . ?
C103 H103 0.9300 . ?
C104 C105 1.405(19) . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 C111 1.381(16) . ?
C106 C107 1.394(16) . ?
C106 B1 1.638(15) . ?
C107 C108 1.394(17) . ?
C107 H107 0.9300 . ?
C108 C109 1.34(2) . ?
C108 H108 0.9300 . ?
C109 C110 1.41(2) . ?
C109 H109 0.9300 . ?
C110 C111 1.411(18) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C113 1.374(16) . ?
C112 C117 1.419(15) . ?
C112 B1 1.669(16) . ?
C113 C114 1.412(18) . ?
C113 H113 0.9300 . ?
C114 C115 1.36(2) . ?
C114 H114 0.9300 . ?
C115 C116 1.361(19) . ?
C115 H115 0.9300 . ?
C116 C117 1.367(17) . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 C123 1.374(15) . ?
C118 C119 1.402(15) . ?
C118 B1 1.667(16) . ?
C119 C120 1.374(16) . ?
C119 H119 0.9300 . ?
C120 C121 1.374(17) . ?
C120 H120 0.9300 . ?
C121 C122 1.382(18) . ?
C121 H121 0.9300 . ?
C122 C123 1.370(17) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C200 Cl10 1.6005 . ?
C200 Cl11 1.6963 . ?
C200 H200 0.9700 . ?
C200 H201 0.9700 . ?
