#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314886.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_4314886
loop_
_publ_author_name
'Narcis Avarvari'
'Kaplan Kiracki'
'Rosa Llusar'
'Victor Polo'
'Ivan Sorribes'
'Cristian Vicent'
_publ_contact_author             'Cristian Vicent'
_publ_contact_author_address
;
 Serveis Centrals d'InstrumentacióU Científica, Universitat Jaume I,
 12071, Castelló, Spain
;
_publ_contact_author_email       barrera@sg.uji.es
_publ_contact_author_phone       '+34 964 387344'
_publ_section_title
;
 Hybrid Organic/Inorganic Complexes Based on Electroactive
 Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized
 Mo3Q4 (Q = S, Se) Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1894
_journal_page_last               1904
_journal_paper_doi               10.1021/ic902244m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C98 H82 Cl7 F6 Mo3 P7 S16'
_chemical_formula_weight         2639.36
_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                96.714(5)
_cell_angle_beta                 105.056(4)
_cell_angle_gamma                112.660(4)
_cell_formula_units_Z            2
_cell_length_a                   14.068(3)
_cell_length_b                   17.676(4)
_cell_length_c                   26.844(6)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.961
_cell_measurement_theta_min      2.841
_cell_volume                     5769(2)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.698561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.761
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         20297
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1065P)²+3.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                11886
_reflns_number_total             20297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902244m_si_002_1.cif
_cod_data_source_block           '[1]PF6'
_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_cell_volume        5770(2)
_cod_database_code               4314886
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 0.86796(6) 1.00079(5) 0.29792(3) 0.0203(2) Uani 1 1 d . . .
Mo2 Mo 0.84582(6) 0.84353(5) 0.25166(3) 0.0202(2) Uani 1 1 d . . .
Mo3 Mo 0.67243(6) 0.88601(5) 0.22123(3) 0.0195(2) Uani 1 1 d . . .
S1 S 0.74979(18) 0.87014(14) 0.30602(10) 0.0228(5) Uani 1 1 d . . .
S2 S 0.98532(19) 0.97136(15) 0.26158(10) 0.0246(6) Uani 1 1 d . . .
S3 S 0.77242(19) 1.02678(15) 0.22483(10) 0.0245(6) Uani 1 1 d . . .
S4 S 0.74127(19) 0.83018(15) 0.16675(10) 0.0239(6) Uani 1 1 d . . .
S5 S 1.0970(2) 1.31267(17) 0.41559(13) 0.0446(8) Uani 1 1 d . . .
S6 S 0.9087(2) 1.23833(17) 0.45260(12) 0.0416(8) Uani 1 1 d . . .
S7 S 1.1914(2) 1.48628(17) 0.50087(13) 0.0419(8) Uani 1 1 d . . .
S8 S 1.0124(2) 1.41857(17) 0.54396(12) 0.0385(7) Uani 1 1 d . . .
S9 S 1.0257(3) 0.6516(2) 0.32902(12) 0.0427(8) Uani 1 1 d . . .
S10 S 1.0126(3) 0.63196(18) 0.21597(12) 0.0385(7) Uani 1 1 d . . .
S11 S 1.1625(2) 0.54108(19) 0.34636(13) 0.0444(8) Uani 1 1 d . . .
S12 S 1.1477(3) 0.5168(2) 0.23361(14) 0.0513(9) Uani 1 1 d . . .
S13 S 0.2488(2) 0.68690(18) 0.15711(12) 0.0358(7) Uani 1 1 d . . .
S14 S 0.2829(2) 0.81021(18) 0.09055(12) 0.0377(7) Uani 1 1 d . . .
S15 S -0.0042(2) 0.57950(19) 0.07548(13) 0.0429(8) Uani 1 1 d . . .
S16 S 0.0398(2) 0.6974(2) 0.00721(14) 0.0540(9) Uani 1 1 d . . .
P1 P 1.0069(2) 1.15662(16) 0.32094(11) 0.0258(6) Uani 1 1 d . . .
P2 P 0.7976(2) 1.07509(15) 0.36139(11) 0.0237(6) Uani 1 1 d . . .
P3 P 0.9432(2) 0.77735(17) 0.20451(11) 0.0260(6) Uani 1 1 d . . .
P4 P 0.9628(2) 0.80210(16) 0.32896(11) 0.0250(6) Uani 1 1 d . . .
P5 P 0.5341(2) 0.87771(16) 0.13351(11) 0.0240(6) Uani 1 1 d . . .
P6 P 0.49990(19) 0.74284(15) 0.20731(11) 0.0230(6) Uani 1 1 d . . .
Cl1 Cl 0.98739(19) 1.01795(15) 0.38832(10) 0.0289(6) Uani 1 1 d . . .
Cl2 Cl 0.73558(18) 0.69234(14) 0.24392(10) 0.0266(6) Uani 1 1 d . . .
Cl3 Cl 0.54836(18) 0.92446(14) 0.25752(10) 0.0255(6) Uani 1 1 d . . .
C1 C 1.1548(9) 1.1853(6) 0.3405(5) 0.034(3) Uani 1 1 d . . .
C2 C 1.2098(9) 1.1875(8) 0.3899(5) 0.048(3) Uani 1 1 d . . .
H2 H 1.1731 1.1715 0.4140 0.057 Uiso 1 1 calc R . .
C3 C 1.3226(9) 1.2138(8) 0.4052(6) 0.061(4) Uani 1 1 d . . .
H3 H 1.3606 1.2162 0.4398 0.073 Uiso 1 1 calc R . .
C4 C 1.3790(10) 1.2366(8) 0.3699(6) 0.058(4) Uani 1 1 d . . .
H4 H 1.4538 1.2528 0.3800 0.069 Uiso 1 1 calc R . .
C5 C 1.3202(10) 1.2344(9) 0.3186(6) 0.061(4) Uani 1 1 d . . .
H5 H 1.3560 1.2516 0.2944 0.073 Uiso 1 1 calc R . .
C6 C 1.2097(10) 1.2069(8) 0.3044(6) 0.052(4) Uani 1 1 d . . .
H6 H 1.1702 1.2026 0.2697 0.063 Uiso 1 1 calc R . .
C7 C 0.9829(8) 1.2149(7) 0.2720(4) 0.034(3) Uani 1 1 d . . .
C8 C 0.9807(9) 1.1864(7) 0.2201(5) 0.045(3) Uani 1 1 d . . .
H8 H 0.9917 1.1384 0.2124 0.054 Uiso 1 1 calc R . .
C9 C 0.9627(12) 1.2271(10) 0.1811(6) 0.065(4) Uani 1 1 d . . .
H9 H 0.9633 1.2085 0.1473 0.078 Uiso 1 1 calc R . .
C10 C 0.9431(13) 1.2989(10) 0.1936(7) 0.078(5) Uani 1 1 d . . .
H10 H 0.9281 1.3270 0.1675 0.093 Uiso 1 1 calc R . .
C11 C 0.9464(11) 1.3269(8) 0.2440(6) 0.061(4) Uani 1 1 d . . .
H11 H 0.9347 1.3746 0.2520 0.073 Uiso 1 1 calc R . .
C12 C 0.9663(8) 1.2863(7) 0.2823(5) 0.038(3) Uani 1 1 d . . .
H12 H 0.9688 1.3069 0.3163 0.046 Uiso 1 1 calc R . .
C13 C 0.9949(8) 1.2104(6) 0.3799(4) 0.027(2) Uani 1 1 d . . .
C14 C 0.9133(8) 1.1770(6) 0.3977(4) 0.027(2) Uani 1 1 d . . .
C15 C 0.6953(8) 1.1145(6) 0.3368(4) 0.028(2) Uani 1 1 d . . .
C16 C 0.7094(10) 1.1617(7) 0.3003(5) 0.040(3) Uani 1 1 d . . .
H16 H 0.7681 1.1703 0.2882 0.048 Uiso 1 1 calc R . .
C17 C 0.6409(10) 1.1969(7) 0.2808(5) 0.049(3) Uani 1 1 d . . .
H17 H 0.6536 1.2305 0.2569 0.058 Uiso 1 1 calc R . .
C18 C 0.5514(10) 1.1808(8) 0.2981(6) 0.055(4) Uani 1 1 d . . .
H18 H 0.5021 1.2026 0.2850 0.066 Uiso 1 1 calc R . .
C19 C 0.5363(11) 1.1343(8) 0.3336(6) 0.058(4) Uani 1 1 d . . .
H19 H 0.4757 1.1238 0.3444 0.070 Uiso 1 1 calc R . .
C20 C 0.6072(9) 1.1012(7) 0.3546(5) 0.045(3) Uani 1 1 d . . .
H20 H 0.5964 1.0706 0.3802 0.054 Uiso 1 1 calc R . .
C21 C 0.7616(8) 1.0188(6) 0.4111(4) 0.031(3) Uani 1 1 d . . .
C22 C 0.6583(9) 0.9515(7) 0.3982(4) 0.036(3) Uani 1 1 d . . .
H22 H 0.6071 0.9388 0.3648 0.043 Uiso 1 1 calc R . .
C23 C 0.6304(10) 0.9039(7) 0.4331(5) 0.045(3) Uani 1 1 d . . .
H23 H 0.5604 0.8606 0.4239 0.054 Uiso 1 1 calc R . .
C24 C 0.7061(11) 0.9202(8) 0.4818(5) 0.053(3) Uani 1 1 d . . .
H24 H 0.6884 0.8876 0.5056 0.064 Uiso 1 1 calc R . .
C25 C 0.8102(10) 0.9864(8) 0.4952(5) 0.046(3) Uani 1 1 d . . .
H25 H 0.8618 0.9972 0.5281 0.055 Uiso 1 1 calc R . .
C26 C 0.8375(9) 1.0357(7) 0.4609(4) 0.034(3) Uani 1 1 d . . .
H26 H 0.9066 1.0804 0.4708 0.041 Uiso 1 1 calc R . .
C27 C 1.0301(8) 1.3274(6) 0.4594(4) 0.033(3) Uani 1 1 d . . .
C28 C 1.0682(8) 1.3992(6) 0.4958(4) 0.034(3) Uani 1 1 d . . .
C29 C 1.1152(10) 1.5213(7) 0.5757(5) 0.042(3) Uani 1 1 d . . .
C30 C 1.1956(9) 1.5528(7) 0.5570(5) 0.043(3) Uani 1 1 d . . .
C31 C 1.1005(11) 1.5657(8) 0.6234(5) 0.059(4) Uani 1 1 d . . .
H31A H 1.0351 1.5288 0.6287 0.088 Uiso 1 1 calc R . .
H31B H 1.0950 1.6164 0.6168 0.088 Uiso 1 1 calc R . .
H31C H 1.1621 1.5799 0.6545 0.088 Uiso 1 1 calc R . .
C32 C 1.2887(12) 1.6392(8) 0.5754(6) 0.075(5) Uani 1 1 d . . .
H32A H 1.3345 1.6440 0.5538 0.113 Uiso 1 1 calc R . .
H32B H 1.3306 1.6482 0.6119 0.113 Uiso 1 1 calc R . .
H32C H 1.2608 1.6808 0.5724 0.113 Uiso 1 1 calc R . .
C33 C 1.0713(9) 0.8511(7) 0.1994(5) 0.037(3) Uani 1 1 d . . .
C34 C 1.1698(9) 0.8497(7) 0.2243(5) 0.050(3) Uani 1 1 d . . .
H34 H 1.1718 0.8078 0.2420 0.060 Uiso 1 1 calc R . .
C35 C 1.2654(10) 0.9116(9) 0.2224(7) 0.081(6) Uani 1 1 d . . .
H35 H 1.3313 0.9098 0.2384 0.097 Uiso 1 1 calc R . .
C36 C 1.2660(14) 0.9741(10) 0.1983(8) 0.084(6) Uani 1 1 d . . .
H36 H 1.3316 1.0166 0.1994 0.101 Uiso 1 1 calc R . .
C37 C 1.1654(15) 0.9742(9) 0.1712(7) 0.074(5) Uani 1 1 d . . .
H37 H 1.1640 1.0144 0.1519 0.088 Uiso 1 1 calc R . .
C38 C 1.0702(12) 0.9148(8) 0.1736(5) 0.053(4) Uani 1 1 d . . .
H38 H 1.0044 0.9171 0.1579 0.064 Uiso 1 1 calc R . .
C39 C 0.8622(9) 0.7071(8) 0.1388(4) 0.036(3) Uani 1 1 d . . .
C40 C 0.8681(11) 0.7361(10) 0.0931(5) 0.057(4) Uani 1 1 d . . .
H40 H 0.9160 0.7914 0.0958 0.069 Uiso 1 1 calc R . .
C41 C 0.8014(14) 0.6813(12) 0.0429(6) 0.068(5) Uani 1 1 d . . .
H41 H 0.8072 0.7005 0.0126 0.082 Uiso 1 1 calc R . .
C42 C 0.7295(14) 0.6020(14) 0.0377(7) 0.085(6) Uani 1 1 d . . .
H42 H 0.6834 0.5673 0.0043 0.102 Uiso 1 1 calc R . .
C43 C 0.7252(11) 0.5726(10) 0.0835(7) 0.076(5) Uani 1 1 d . . .
H43 H 0.6783 0.5168 0.0803 0.091 Uiso 1 1 calc R . .
C44 C 0.7897(9) 0.6252(8) 0.1340(5) 0.045(3) Uani 1 1 d . . .
H44 H 0.7840 0.6054 0.1642 0.055 Uiso 1 1 calc R . .
C45 C 0.9796(8) 0.7095(6) 0.2436(4) 0.026(2) Uani 1 1 d . . .
C46 C 0.9826(8) 0.7168(6) 0.2944(4) 0.029(2) Uani 1 1 d . . .
C47 C 1.1076(8) 0.8667(6) 0.3714(4) 0.032(3) Uani 1 1 d . . .
C48 C 1.1742(9) 0.9297(8) 0.3547(5) 0.047(3) Uani 1 1 d . . .
H48 H 1.1447 0.9475 0.3257 0.057 Uiso 1 1 calc R . .
C49 C 1.2878(10) 0.9681(9) 0.3814(6) 0.065(4) Uani 1 1 d . . .
H49 H 1.3337 1.0108 0.3699 0.079 Uiso 1 1 calc R . .
C50 C 1.3295(10) 0.9428(11) 0.4235(6) 0.074(5) Uani 1 1 d . . .
H50 H 1.4046 0.9682 0.4408 0.089 Uiso 1 1 calc R . .
C51 C 1.2612(11) 0.8779(10) 0.4424(6) 0.070(4) Uani 1 1 d . . .
H51 H 1.2910 0.8611 0.4718 0.084 Uiso 1 1 calc R . .
C52 C 1.1497(9) 0.8404(8) 0.4160(5) 0.045(3) Uani 1 1 d . . .
H52 H 1.1032 0.7983 0.4277 0.053 Uiso 1 1 calc R . .
C53 C 0.8924(8) 0.7582(6) 0.3754(4) 0.028(2) Uani 1 1 d . . .
C54 C 0.8257(9) 0.6735(7) 0.3664(4) 0.036(3) Uani 1 1 d . . .
H54 H 0.8166 0.6349 0.3369 0.043 Uiso 1 1 calc R . .
C55 C 0.7719(9) 0.6467(8) 0.4025(5) 0.044(3) Uani 1 1 d . . .
H55 H 0.7271 0.5897 0.3971 0.053 Uiso 1 1 calc R . .
C56 C 0.7846(10) 0.7039(9) 0.4457(6) 0.053(3) Uani 1 1 d . . .
H56 H 0.7503 0.6851 0.4701 0.064 Uiso 1 1 calc R . .
C57 C 0.8462(10) 0.7869(8) 0.4530(5) 0.047(3) Uani 1 1 d . . .
H57 H 0.8512 0.8254 0.4814 0.056 Uiso 1 1 calc R . .
C58 C 0.9019(10) 0.8152(7) 0.4189(4) 0.042(3) Uani 1 1 d . . .
H58 H 0.9460 0.8726 0.4247 0.050 Uiso 1 1 calc R . .
C59 C 1.0611(9) 0.6105(7) 0.2771(5) 0.039(3) Uani 1 1 d . . .
C60 C 1.1171(9) 0.5627(6) 0.2851(5) 0.037(3) Uani 1 1 d . . .
C61 C 1.2195(11) 0.4708(7) 0.2737(6) 0.049(3) Uani 1 1 d . . .
C62 C 1.2272(9) 0.4840(7) 0.3237(6) 0.048(3) Uani 1 1 d . . .
C63 C 1.2592(13) 0.4167(8) 0.2445(7) 0.080(5) Uani 1 1 d . . .
H63A H 1.2424 0.4193 0.2079 0.120 Uiso 1 1 calc R . .
H63B H 1.2235 0.3592 0.2465 0.120 Uiso 1 1 calc R . .
H63C H 1.3367 0.4373 0.2606 0.120 Uiso 1 1 calc R . .
C64 C 1.2939(11) 0.4570(10) 0.3663(7) 0.076(5) Uani 1 1 d . . .
H64A H 1.2863 0.4735 0.3999 0.114 Uiso 1 1 calc R . .
H64B H 1.3695 0.4838 0.3691 0.114 Uiso 1 1 calc R . .
H64C H 1.2680 0.3967 0.3567 0.114 Uiso 1 1 calc R . .
C65 C 0.5452(8) 0.8290(6) 0.0720(4) 0.030(2) Uani 1 1 d . . .
C66 C 0.4684(11) 0.7516(8) 0.0402(5) 0.048(3) Uani 1 1 d . . .
H66 H 0.4033 0.7237 0.0466 0.058 Uiso 1 1 calc R . .
C67 C 0.4902(14) 0.7155(9) -0.0022(5) 0.067(4) Uani 1 1 d . . .
H67 H 0.4398 0.6623 -0.0236 0.080 Uiso 1 1 calc R . .
C68 C 0.5838(16) 0.7570(11) -0.0126(6) 0.071(5) Uani 1 1 d . . .
H68 H 0.5986 0.7315 -0.0401 0.086 Uiso 1 1 calc R . .
C69 C 0.6551(12) 0.8353(10) 0.0172(6) 0.059(4) Uani 1 1 d . . .
H69 H 0.7174 0.8649 0.0090 0.070 Uiso 1 1 calc R . .
C70 C 0.6371(10) 0.8713(8) 0.0590(5) 0.040(3) Uani 1 1 d . . .
H70 H 0.6874 0.9253 0.0792 0.048 Uiso 1 1 calc R . .
C71 C 0.5154(8) 0.9696(6) 0.1193(4) 0.027(2) Uani 1 1 d D . .
C72 C 0.4675(12) 0.9675(9) 0.0673(5) 0.065(4) Uani 1 1 d D . .
H72 H 0.4573 0.9238 0.0405 0.078 Uiso 1 1 calc R . .
C73 C 0.4338(14) 1.0284(10) 0.0535(6) 0.077(5) Uani 1 1 d . . .
H73 H 0.4018 1.0256 0.0179 0.092 Uiso 1 1 calc R . .
C74 C 0.4484(14) 1.0943(10) 0.0934(5) 0.079(5) Uani 1 1 d D . .
H74 H 0.4293 1.1372 0.0849 0.095 Uiso 1 1 calc R . .
C75 C 0.4916(11) 1.0942(8) 0.1453(5) 0.051(3) Uani 1 1 d D . .
H75 H 0.5000 1.1364 0.1725 0.061 Uiso 1 1 calc R . .
C76 C 0.5226(11) 1.0314(7) 0.1574(5) 0.046(3) Uani 1 1 d D . .
H76 H 0.5495 1.0315 0.1929 0.056 Uiso 1 1 calc R . .
C77 C 0.4007(7) 0.8072(6) 0.1335(4) 0.025(2) Uani 1 1 d . . .
C78 C 0.3845(7) 0.7533(6) 0.1640(4) 0.025(2) Uani 1 1 d . . .
C79 C 0.4791(8) 0.6394(6) 0.1713(4) 0.027(2) Uani 1 1 d . . .
C80 C 0.5117(9) 0.6361(7) 0.1277(4) 0.036(3) Uani 1 1 d . . .
H80 H 0.5497 0.6861 0.1192 0.044 Uiso 1 1 calc R . .
C81 C 0.4884(9) 0.5581(7) 0.0954(5) 0.042(3) Uani 1 1 d . . .
H81 H 0.5064 0.5561 0.0644 0.050 Uiso 1 1 calc R . .
C82 C 0.4393(9) 0.4859(7) 0.1100(6) 0.051(4) Uani 1 1 d . . .
H82 H 0.4268 0.4344 0.0899 0.062 Uiso 1 1 calc R . .
C83 C 0.4077(10) 0.4882(7) 0.1548(5) 0.050(3) Uani 1 1 d . . .
H83 H 0.3747 0.4384 0.1647 0.060 Uiso 1 1 calc R . .
C84 C 0.4254(9) 0.5644(6) 0.1847(4) 0.037(3) Uani 1 1 d . . .
H84 H 0.4014 0.5657 0.2138 0.044 Uiso 1 1 calc R . .
C85 C 0.4690(8) 0.7247(6) 0.2677(4) 0.028(2) Uani 1 1 d . . .
C86 C 0.5277(8) 0.6908(6) 0.3012(5) 0.037(3) Uani 1 1 d . . .
H86 H 0.5812 0.6791 0.2925 0.044 Uiso 1 1 calc R . .
C87 C 0.5056(10) 0.6748(8) 0.3476(5) 0.047(3) Uani 1 1 d . . .
H87 H 0.5441 0.6518 0.3696 0.056 Uiso 1 1 calc R . .
C88 C 0.4264(10) 0.6929(8) 0.3616(5) 0.048(3) Uani 1 1 d . . .
H88 H 0.4100 0.6801 0.3919 0.058 Uiso 1 1 calc R . .
C89 C 0.3738(10) 0.7294(8) 0.3304(5) 0.050(3) Uani 1 1 d . . .
H89 H 0.3232 0.7437 0.3404 0.059 Uiso 1 1 calc R . .
C90 C 0.3937(8) 0.7461(7) 0.2836(5) 0.037(3) Uani 1 1 d . . .
H90 H 0.3568 0.7715 0.2630 0.045 Uiso 1 1 calc R . .
C91 C 0.1931(8) 0.7180(7) 0.1012(4) 0.033(3) Uani 1 1 d . . .
C92 C 0.0892(8) 0.6719(7) 0.0671(5) 0.038(3) Uani 1 1 d . . .
C93 C -0.0908(9) 0.5424(8) 0.0080(5) 0.048(3) Uani 1 1 d . . .
C94 C -0.0684(9) 0.5970(9) -0.0233(5) 0.052(4) Uani 1 1 d . . .
C95 C -0.1837(10) 0.4571(8) -0.0070(6) 0.060(4) Uani 1 1 d . . .
H95A H -0.1796 0.4322 0.0229 0.090 Uiso 1 1 calc R . .
H95B H -0.1801 0.4220 -0.0359 0.090 Uiso 1 1 calc R . .
H95C H -0.2513 0.4619 -0.0178 0.090 Uiso 1 1 calc R . .
C96 C -0.1269(13) 0.5825(11) -0.0812(6) 0.088(5) Uani 1 1 d . . .
H96A H -0.0931 0.6322 -0.0930 0.132 Uiso 1 1 calc R . .
H96B H -0.2019 0.5705 -0.0866 0.132 Uiso 1 1 calc R . .
H96C H -0.1231 0.5355 -0.1010 0.132 Uiso 1 1 calc R . .
P10 P 0.7049(3) 0.7706(2) 0.84938(16) 0.0554(10) Uani 1 1 d . . .
F10 F 0.7530(12) 0.7237(7) 0.8857(5) 0.156(6) Uani 1 1 d . . .
F11 F 0.5947(9) 0.7311(7) 0.8620(4) 0.126(4) Uani 1 1 d . . .
F12 F 0.8129(9) 0.8115(7) 0.8363(5) 0.143(5) Uani 1 1 d . . .
F13 F 0.7518(9) 0.8478(5) 0.8983(4) 0.105(3) Uani 1 1 d . . .
F14 F 0.6546(9) 0.8174(6) 0.8122(4) 0.103(3) Uani 1 1 d . . .
F15 F 0.6529(4) 0.6896(3) 0.80100(19) 0.091(3) Uani 1 1 d . . .
C100 C 0.9789(4) 0.0893(3) 0.04370(19) 0.122(10) Uiso 0.75 1 d PR . .
Cl10 Cl 0.8845(4) 0.0607(3) -0.01920(19) 0.203(5) Uiso 0.75 1 d PR . .
Cl11 Cl 0.9468(4) 0.0369(3) 0.09180(19) 0.185(4) Uiso 0.75 1 d PR . .
C200 C 0.3772(4) 0.5541(3) 0.76250(19) 0.116(9) Uiso 0.75 1 d PR . .
Cl20 Cl 0.3901(4) 0.5675(3) 0.70260(19) 0.211(5) Uiso 0.75 1 d PR . .
Cl21 Cl 0.2516(4) 0.5329(3) 0.76450(19) 0.206(5) Uiso 0.75 1 d PR . .
C300 C 0.2960(4) 0.7279(3) 0.89395(19) 0.076(18) Uiso 0.25 1 d PR . .
Cl30 Cl 0.2499(4) 0.7770(3) 0.93430(19) 0.105(6) Uiso 0.25 1 d PR . .
Cl31 Cl 0.2236(4) 0.6284(3) 0.89117(19) 0.164(11) Uiso 0.25 1 d PR . .
C400 C 0.5223(4) 0.4743(3) 0.48361(19) 0.11(3) Uiso 0.25 1 d PR . .
Cl40 Cl 0.5165(4) 0.5608(3) 0.50192(19) 0.144(9) Uiso 0.25 1 d PR . .
Cl41 Cl 0.5290(4) 0.4000(3) 0.51620(19) 0.118(7) Uiso 0.25 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'
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'
S S 0.1246 0.1234 '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
S3 Mo1 S2 97.34(9) . . ?
S3 Mo1 S1 105.97(9) . . ?
S2 Mo1 S1 104.83(9) . . ?
S3 Mo1 Cl1 162.69(9) . . ?
S2 Mo1 Cl1 90.40(9) . . ?
S1 Mo1 Cl1 86.80(9) . . ?
S3 Mo1 P1 86.90(9) . . ?
S2 Mo1 P1 86.01(9) . . ?
S1 Mo1 P1 161.62(9) . . ?
Cl1 Mo1 P1 78.18(9) . . ?
S3 Mo1 P2 92.42(9) . . ?
S2 Mo1 P2 160.51(9) . . ?
S1 Mo1 P2 88.50(8) . . ?
Cl1 Mo1 P2 75.97(8) . . ?
P1 Mo1 P2 77.69(8) . . ?
S3 Mo1 Mo2 98.83(7) . . ?
S2 Mo1 Mo2 52.35(6) . . ?
S1 Mo1 Mo2 53.93(6) . . ?
Cl1 Mo1 Mo2 98.15(6) . . ?
P1 Mo1 Mo2 138.32(6) . . ?
P2 Mo1 Mo2 142.40(7) . . ?
S3 Mo1 Mo3 53.42(7) . . ?
S2 Mo1 Mo3 98.16(7) . . ?
S1 Mo1 Mo3 53.97(7) . . ?
Cl1 Mo1 Mo3 140.75(7) . . ?
P1 Mo1 Mo3 140.33(7) . . ?
P2 Mo1 Mo3 101.20(6) . . ?
Mo2 Mo1 Mo3 60.02(3) . . ?
S2 Mo2 S4 97.62(10) . . ?
S2 Mo2 S1 105.47(9) . . ?
S4 Mo2 S1 104.83(9) . . ?
S2 Mo2 Cl2 164.09(8) . . ?
S4 Mo2 Cl2 89.85(9) . . ?
S1 Mo2 Cl2 85.98(8) . . ?
S2 Mo2 P3 86.86(9) . . ?
S4 Mo2 P3 84.28(9) . . ?
S1 Mo2 P3 163.21(9) . . ?
Cl2 Mo2 P3 79.89(8) . . ?
S2 Mo2 P4 94.25(9) . . ?
S4 Mo2 P4 156.85(8) . . ?
S1 Mo2 P4 90.95(9) . . ?
Cl2 Mo2 P4 74.21(8) . . ?
P3 Mo2 P4 76.57(8) . . ?
S2 Mo2 Mo1 53.28(6) . . ?
S4 Mo2 Mo1 98.18(7) . . ?
S1 Mo2 Mo1 53.66(6) . . ?
Cl2 Mo2 Mo1 139.60(7) . . ?
P3 Mo2 Mo1 140.12(7) . . ?
P4 Mo2 Mo1 104.84(6) . . ?
S2 Mo2 Mo3 98.86(7) . . ?
S4 Mo2 Mo3 52.32(6) . . ?
S1 Mo2 Mo3 53.91(6) . . ?
Cl2 Mo2 Mo3 96.83(6) . . ?
P3 Mo2 Mo3 136.58(7) . . ?
P4 Mo2 Mo3 144.61(7) . . ?
Mo1 Mo2 Mo3 60.03(3) . . ?
S4 Mo3 S3 97.43(9) . . ?
S4 Mo3 S1 105.40(9) . . ?
S3 Mo3 S1 104.42(9) . . ?
S4 Mo3 Cl3 163.15(9) . . ?
S3 Mo3 Cl3 89.69(8) . . ?
S1 Mo3 Cl3 87.42(8) . . ?
S4 Mo3 P5 84.38(9) . . ?
S3 Mo3 P5 87.98(9) . . ?
S1 Mo3 P5 162.76(9) . . ?
Cl3 Mo3 P5 80.61(8) . . ?
S4 Mo3 P6 95.61(9) . . ?
S3 Mo3 P6 158.85(9) . . ?
S1 Mo3 P6 87.99(9) . . ?
Cl3 Mo3 P6 73.57(8) . . ?
P5 Mo3 P6 76.79(8) . . ?
S4 Mo3 Mo2 53.00(7) . . ?
S3 Mo3 Mo2 97.86(7) . . ?
S1 Mo3 Mo2 53.81(6) . . ?
Cl3 Mo3 Mo2 141.20(7) . . ?
P5 Mo3 Mo2 137.36(7) . . ?
P6 Mo3 Mo2 103.29(6) . . ?
S4 Mo3 Mo1 98.63(7) . . ?
S3 Mo3 Mo1 52.19(7) . . ?
S1 Mo3 Mo1 53.61(6) . . ?
Cl3 Mo3 Mo1 97.80(6) . . ?
P5 Mo3 Mo1 140.17(7) . . ?
P6 Mo3 Mo1 141.34(7) . . ?
Mo2 Mo3 Mo1 59.95(3) . . ?
Mo1 S1 Mo2 72.41(8) . . ?
Mo1 S1 Mo3 72.43(8) . . ?
Mo2 S1 Mo3 72.28(8) . . ?
Mo2 S2 Mo1 74.37(8) . . ?
Mo1 S3 Mo3 74.38(8) . . ?
Mo3 S4 Mo2 74.69(8) . . ?
C27 S5 C13 95.1(5) . . ?
C14 S6 C27 94.5(5) . . ?
C30 S7 C28 96.0(5) . . ?
C28 S8 C29 96.1(5) . . ?
C46 S9 C59 94.1(5) . . ?
C59 S10 C45 94.0(5) . . ?
C60 S11 C62 94.2(6) . . ?
C60 S12 C61 95.0(6) . . ?
C91 S13 C78 93.8(5) . . ?
C91 S14 C77 93.4(5) . . ?
C92 S15 C93 95.4(6) . . ?
C94 S16 C92 95.4(6) . . ?
C7 P1 C13 104.3(5) . . ?
C7 P1 C1 104.9(5) . . ?
C13 P1 C1 102.9(5) . . ?
C7 P1 Mo1 115.8(4) . . ?
C13 P1 Mo1 107.0(3) . . ?
C1 P1 Mo1 120.2(3) . . ?
C21 P2 C14 106.5(5) . . ?
C21 P2 C15 108.0(5) . . ?
C14 P2 C15 98.0(4) . . ?
C21 P2 Mo1 113.4(3) . . ?
C14 P2 Mo1 105.6(3) . . ?
C15 P2 Mo1 123.0(4) . . ?
C45 P3 C39 103.6(5) . . ?
C45 P3 C33 105.1(5) . . ?
C39 P3 C33 106.8(5) . . ?
C45 P3 Mo2 107.5(3) . . ?
C39 P3 Mo2 116.6(3) . . ?
C33 P3 Mo2 116.0(3) . . ?
C46 P4 C53 106.3(5) . . ?
C46 P4 C47 97.1(4) . . ?
C53 P4 C47 104.6(5) . . ?
C46 P4 Mo2 104.3(3) . . ?
C53 P4 Mo2 114.5(3) . . ?
C47 P4 Mo2 127.0(4) . . ?
C77 P5 C71 102.7(4) . . ?
C77 P5 C65 104.1(5) . . ?
C71 P5 C65 104.2(4) . . ?
C77 P5 Mo3 106.2(3) . . ?
C71 P5 Mo3 121.8(3) . . ?
C65 P5 Mo3 115.8(3) . . ?
C85 P6 C78 106.4(5) . . ?
C85 P6 C79 105.1(5) . . ?
C78 P6 C79 100.1(4) . . ?
C85 P6 Mo3 114.4(3) . . ?
C78 P6 Mo3 105.3(3) . . ?
C79 P6 Mo3 123.6(3) . . ?
C2 C1 C6 119.9(11) . . ?
C2 C1 P1 120.0(8) . . ?
C6 C1 P1 120.1(9) . . ?
C1 C2 C3 119.6(12) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 121.4(13) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.1(11) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 119.4(13) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 121.6(14) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 117.7(11) . . ?
C12 C7 P1 123.6(9) . . ?
C8 C7 P1 118.7(9) . . ?
C9 C8 C7 122.0(12) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 117.8(13) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C11 C10 C9 120.1(14) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 121.0(13) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 121.4(12) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 S5 117.1(7) . . ?
C14 C13 P1 123.3(7) . . ?
S5 C13 P1 119.5(5) . . ?
C13 C14 S6 118.3(7) . . ?
C13 C14 P2 121.2(7) . . ?
S6 C14 P2 120.0(5) . . ?
C16 C15 C20 118.6(10) . . ?
C16 C15 P2 117.6(8) . . ?
C20 C15 P2 123.8(9) . . ?
C15 C16 C17 122.7(11) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.7(12) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 120.2(11) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 122.2(12) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C15 118.6(12) . . ?
C19 C20 H20 120.7 . . ?
C15 C20 H20 120.7 . . ?
C26 C21 C22 118.0(10) . . ?
C26 C21 P2 121.7(8) . . ?
C22 C21 P2 120.1(9) . . ?
C23 C22 C21 122.0(11) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 119.6(11) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 119.4(11) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 121.2(12) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 119.8(11) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C28 C27 S5 122.8(8) . . ?
C28 C27 S6 122.5(8) . . ?
S5 C27 S6 114.6(5) . . ?
C27 C28 S8 126.6(8) . . ?
C27 C28 S7 120.4(8) . . ?
S8 C28 S7 113.0(6) . . ?
C30 C29 C31 126.1(11) . . ?
C30 C29 S8 118.7(9) . . ?
C31 C29 S8 115.1(10) . . ?
C29 C30 C32 128.5(11) . . ?
C29 C30 S7 116.2(9) . . ?
C32 C30 S7 115.3(9) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 119.6(11) . . ?
C34 C33 P3 121.8(9) . . ?
C38 C33 P3 118.4(9) . . ?
C33 C34 C35 119.0(13) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 122.2(14) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 119.0(13) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 119.6(14) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C33 120.4(14) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 119.5(12) . . ?
C44 C39 P3 119.5(9) . . ?
C40 C39 P3 120.9(10) . . ?
C39 C40 C41 119.5(15) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 121.7(16) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 118.6(16) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 121.3(16) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C39 C44 C43 119.2(14) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 S10 117.7(7) . . ?
C46 C45 P3 121.6(7) . . ?
S10 C45 P3 120.8(6) . . ?
C45 C46 S9 117.4(7) . . ?
C45 C46 P4 121.2(8) . . ?
S9 C46 P4 120.8(6) . . ?
C48 C47 C52 121.1(10) . . ?
C48 C47 P4 119.8(9) . . ?
C52 C47 P4 118.3(8) . . ?
C47 C48 C49 119.9(12) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 119.6(13) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 121.5(12) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C52 C51 C50 118.6(13) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 C47 119.2(13) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
C54 C53 C58 119.7(10) . . ?
C54 C53 P4 122.8(8) . . ?
C58 C53 P4 117.3(8) . . ?
C53 C54 C55 118.8(11) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 120.5(12) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 120.5(12) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.5(12) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 120.0(11) . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
C60 C59 S10 124.4(9) . . ?
C60 C59 S9 120.7(9) . . ?
S10 C59 S9 114.8(6) . . ?
C59 C60 S11 123.3(9) . . ?
C59 C60 S12 121.8(9) . . ?
S11 C60 S12 114.9(6) . . ?
C62 C61 C63 128.4(12) . . ?
C62 C61 S12 116.3(9) . . ?
C63 C61 S12 115.3(11) . . ?
C61 C62 C64 125.0(12) . . ?
C61 C62 S11 119.4(10) . . ?
C64 C62 S11 115.4(11) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 119.0(11) . . ?
C66 C65 P5 122.8(9) . . ?
C70 C65 P5 118.1(8) . . ?
C65 C66 C67 118.5(13) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
C68 C67 C66 121.0(14) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C69 C68 C67 119.5(12) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 120.7(13) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 121.0(13) . . ?
C69 C70 H70 119.5 . . ?
C65 C70 H70 119.5 . . ?
C76 C71 C72 117.2(10) . . ?
C76 C71 P5 123.0(8) . . ?
C72 C71 P5 118.0(8) . . ?
C71 C72 C73 122.0(12) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 H72 119.0 . . ?
C72 C73 C74 119.5(13) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 118.4(12) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C74 C75 C76 120.2(11) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 122.6(11) . . ?
C71 C76 H76 118.7 . . ?
C75 C76 H76 118.7 . . ?
C78 C77 S14 117.0(7) . . ?
C78 C77 P5 124.0(7) . . ?
S14 C77 P5 119.0(6) . . ?
C77 C78 S13 117.9(7) . . ?
C77 C78 P6 120.1(7) . . ?
S13 C78 P6 121.8(6) . . ?
C80 C79 C84 119.1(9) . . ?
C80 C79 P6 118.2(8) . . ?
C84 C79 P6 122.6(8) . . ?
C79 C80 C81 120.9(10) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C82 C81 C80 119.0(11) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C81 C82 C83 120.7(11) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C84 C83 C82 119.9(11) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C79 120.2(11) . . ?
C83 C84 H84 119.9 . . ?
C79 C84 H84 119.9 . . ?
C90 C85 C86 118.4(10) . . ?
C90 C85 P6 123.5(8) . . ?
C86 C85 P6 118.0(8) . . ?
C87 C86 C85 119.9(10) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C88 C87 C86 120.8(11) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C89 C88 C87 119.0(12) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C88 C89 C90 121.7(12) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C89 C90 C85 120.1(11) . . ?
C89 C90 H90 120.0 . . ?
C85 C90 H90 120.0 . . ?
C92 C91 S14 122.0(9) . . ?
C92 C91 S13 122.8(9) . . ?
S14 C91 S13 115.1(6) . . ?
C91 C92 S15 124.2(9) . . ?
C91 C92 S16 122.2(9) . . ?
S15 C92 S16 113.5(6) . . ?
C94 C93 C95 127.1(12) . . ?
C94 C93 S15 116.2(9) . . ?
C95 C93 S15 116.6(11) . . ?
C93 C94 C96 127.6(13) . . ?
C93 C94 S16 116.9(9) . . ?
C96 C94 S16 115.5(12) . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
F10 P10 F12 91.2(8) . . ?
F10 P10 F14 179.3(7) . . ?
F12 P10 F14 89.3(7) . . ?
F10 P10 F13 89.4(7) . . ?
F12 P10 F13 89.3(6) . . ?
F14 P10 F13 91.0(6) . . ?
F10 P10 F11 90.2(8) . . ?
F12 P10 F11 178.5(8) . . ?
F14 P10 F11 89.3(7) . . ?
F13 P10 F11 90.3(5) . . ?
F10 P10 F15 89.6(5) . . ?
F12 P10 F15 93.5(5) . . ?
F14 P10 F15 90.0(5) . . ?
F13 P10 F15 177.1(5) . . ?
F11 P10 F15 87.0(5) . . ?
Cl10 C100 Cl11 120.9 . . ?
Cl21 C200 Cl20 113.2 . . ?
Cl31 C300 Cl30 101.2 . . ?
Cl40 C400 Cl40 105.6(6) 2_666 . ?
Cl40 C400 C400 74.2(6) 2_666 2_666 ?
Cl40 C400 C400 31.4(3) . 2_666 ?
Cl40 C400 Cl41 41.1(6) 2_666 . ?
Cl40 C400 Cl41 131.1 . . ?
C400 C400 Cl41 104.5(3) 2_666 . ?
C400 Cl40 Cl41 110.1(9) 2_666 2_666 ?
C400 Cl40 C400 74.4(6) 2_666 . ?
Cl41 Cl40 C400 137.9(4) 2_666 . ?
C400 Cl40 Cl40 49.9(5) 2_666 2_666 ?
Cl41 Cl40 Cl40 137.6(7) 2_666 2_666 ?
C400 Cl40 Cl40 24.5(3) . 2_666 ?
Cl40 Cl41 C400 28.7(5) 2_666 . ?
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 S3 2.277(3) . ?
Mo1 S2 2.308(2) . ?
Mo1 S1 2.343(3) . ?
Mo1 Cl1 2.474(3) . ?
Mo1 P1 2.572(3) . ?
Mo1 P2 2.639(3) . ?
Mo1 Mo2 2.7731(12) . ?
Mo1 Mo3 2.7753(12) . ?
Mo2 S2 2.280(3) . ?
Mo2 S4 2.298(3) . ?
Mo2 S1 2.351(2) . ?
Mo2 Cl2 2.470(2) . ?
Mo2 P3 2.576(2) . ?
Mo2 P4 2.657(3) . ?
Mo2 Mo3 2.7751(11) . ?
Mo3 S4 2.277(2) . ?
Mo3 S3 2.314(3) . ?
Mo3 S1 2.354(3) . ?
Mo3 Cl3 2.470(2) . ?
Mo3 P5 2.583(3) . ?
Mo3 P6 2.648(3) . ?
S5 C27 1.740(11) . ?
S5 C13 1.768(9) . ?
S6 C14 1.755(9) . ?
S6 C27 1.769(11) . ?
S7 C30 1.773(11) . ?
S7 C28 1.779(11) . ?
S8 C28 1.743(11) . ?
S8 C29 1.758(12) . ?
S9 C46 1.749(10) . ?
S9 C59 1.767(10) . ?
S10 C59 1.750(12) . ?
S10 C45 1.754(9) . ?
S11 C60 1.745(12) . ?
S11 C62 1.752(12) . ?
S12 C60 1.751(11) . ?
S12 C61 1.765(13) . ?
S13 C91 1.755(11) . ?
S13 C78 1.759(10) . ?
S14 C91 1.745(11) . ?
S14 C77 1.780(10) . ?
S15 C92 1.742(12) . ?
S15 C93 1.776(13) . ?
S16 C94 1.752(13) . ?
S16 C92 1.761(12) . ?
P1 C7 1.805(12) . ?
P1 C13 1.830(10) . ?
P1 C1 1.850(11) . ?
P2 C21 1.816(11) . ?
P2 C14 1.831(10) . ?
P2 C15 1.837(10) . ?
P3 C45 1.813(10) . ?
P3 C39 1.819(11) . ?
P3 C33 1.824(11) . ?
P4 C46 1.828(9) . ?
P4 C53 1.847(11) . ?
P4 C47 1.857(10) . ?
P5 C77 1.809(10) . ?
P5 C71 1.810(9) . ?
P5 C65 1.841(11) . ?
P6 C85 1.817(10) . ?
P6 C78 1.823(9) . ?
P6 C79 1.841(10) . ?
C1 C2 1.340(16) . ?
C1 C6 1.388(15) . ?
C2 C3 1.396(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(16) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.380(14) . ?
C7 C8 1.412(15) . ?
C8 C9 1.364(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.42(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.353(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.313(13) . ?
C15 C16 1.364(14) . ?
C15 C20 1.388(14) . ?
C16 C17 1.366(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.334(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.391(15) . ?
C21 C22 1.399(14) . ?
C22 C23 1.364(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(15) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.328(14) . ?
C29 C30 1.310(16) . ?
C29 C31 1.524(15) . ?
C30 C32 1.496(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.385(16) . ?
C33 C38 1.393(16) . ?
C34 C35 1.386(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.34(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.41(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.370(19) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.380(16) . ?
C39 C40 1.392(16) . ?
C40 C41 1.404(19) . ?
C40 H40 0.9300 . ?
C41 C42 1.34(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.40(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(17) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.343(14) . ?
C47 C48 1.360(16) . ?
C47 C52 1.406(15) . ?
C48 C49 1.409(16) . ?
C48 H48 0.9300 . ?
C49 C50 1.341(19) . ?
C49 H49 0.9300 . ?
C50 C51 1.43(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.383(17) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.376(15) . ?
C53 C58 1.392(14) . ?
C54 C55 1.394(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.369(17) . ?
C55 H55 0.9300 . ?
C56 C57 1.344(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.373(15) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.362(14) . ?
C61 C62 1.303(17) . ?
C61 C63 1.517(16) . ?
C62 C64 1.528(17) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.371(15) . ?
C65 C70 1.381(15) . ?
C66 C67 1.399(17) . ?
C66 H66 0.9300 . ?
C67 C68 1.36(2) . ?
C67 H67 0.9300 . ?
C68 C69 1.35(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.353(17) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.359(11) . ?
C71 C72 1.374(11) . ?
C72 C73 1.385(16) . ?
C72 H72 0.9300 . ?
C73 C74 1.399(19) . ?
C73 H73 0.9300 . ?
C74 C75 1.369(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.383(14) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.322(14) . ?
C79 C80 1.367(14) . ?
C79 C84 1.392(14) . ?
C80 C81 1.410(14) . ?
C80 H80 0.9300 . ?
C81 C82 1.356(16) . ?
C81 H81 0.9300 . ?
C82 C83 1.388(17) . ?
C82 H82 0.9300 . ?
C83 C84 1.381(14) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C90 1.398(14) . ?
C85 C86 1.403(14) . ?
C86 C87 1.395(15) . ?
C86 H86 0.9300 . ?
C87 C88 1.395(16) . ?
C87 H87 0.9300 . ?
C88 C89 1.356(17) . ?
C88 H88 0.9300 . ?
C89 C90 1.395(16) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C92 1.361(14) . ?
C93 C94 1.353(18) . ?
C93 C95 1.486(17) . ?
C94 C96 1.495(18) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
P10 F10 1.542(10) . ?
P10 F12 1.564(10) . ?
P10 F14 1.568(9) . ?
P10 F13 1.569(9) . ?
P10 F11 1.581(10) . ?
P10 F15 1.593(6) . ?
C100 Cl10 1.7287 . ?
C100 Cl11 1.7290 . ?
C200 Cl21 1.6761 . ?
C200 Cl20 1.6977 . ?
C300 Cl31 1.6398 . ?
C300 Cl30 1.7094 . ?
C400 Cl40 0.860(9) 2_666 ?
C400 Cl40 1.5883 . ?
C400 C400 1.590(9) 2_666 ?
C400 Cl41 1.6794 . ?
Cl40 C400 0.860(9) 2_666 ?
Cl40 Cl41 1.176(9) 2_666 ?
Cl40 Cl40 1.999(9) 2_666 ?
Cl41 Cl40 1.176(9) 2_666 ?
