#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335555.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_4335555
loop_
_publ_author_name
'Tomás F. Beltrán'
'Rosa Llusar'
'Maxim Sokolov'
'Manuel G. Basallote'
'M. Jesús Fernández-Trujillo'
'Jose Ángel Pino-Chamorro'
_publ_contact_author_name
;
;
_publ_section_title
;
 Influence of the Ligand Alkyl Chain Length on the Solubility, Aqueous
 Speciation, and Kinetics of Substitution Reactions of Water-Soluble M3S4
 (M = Mo, W) Clusters Bearing Hydroxyalkyl Diphosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8713
_journal_page_last               8722
_journal_paper_doi               10.1021/ic400897y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C54 H82 Cl3 Mo3 O12 P6 S4, 1.5(Cl14 Mo6), 2(O)'
_chemical_formula_sum            'C54 H121.99 Cl24 Mo12 O14 P6 S4'
_chemical_formula_weight         3311.65
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-10-18
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                105.456(3)
_cell_angle_beta                 103.923(2)
_cell_angle_gamma                105.522(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5081(4)
_cell_length_b                   20.1247(7)
_cell_length_c                   25.1681(6)
_cell_measurement_reflns_used    22047
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      29.2937
_cell_measurement_theta_min      2.8134
_cell_volume                     6427.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -14.00   62.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596   57.0000 -120.0000 76

  2 omega  -66.00    9.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596  -57.0000  150.0000 75

  3 omega  -99.00  -74.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596  178.0000  -30.0000 25

  4 omega  -19.00   30.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596  -99.0000   30.0000 49

  5 omega  -83.00  -32.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596  -37.0000  -90.0000 51

  6 omega  -99.00  -55.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596  178.0000 -150.0000 44

  7 omega  -81.00  -56.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596  178.0000  150.0000 25

  8 omega  -16.00    9.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596  -99.0000 -150.0000 25

  9 omega  -56.00   14.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5596   19.0000 -150.0000 70

 10 omega    2.00   28.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2627  -57.0000  -30.0000 26

 11 omega   34.00   74.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2627 -178.0000  120.0000 40

 12 omega  -52.00   -9.00   1.0000   27.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2627  -57.0000  -90.0000 43
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0035244000
_diffrn_orient_matrix_UB_12      -0.0372340000
_diffrn_orient_matrix_UB_13      -0.0057709000
_diffrn_orient_matrix_UB_21      0.0243891000
_diffrn_orient_matrix_UB_22      0.0021246000
_diffrn_orient_matrix_UB_23      -0.0210884000
_diffrn_orient_matrix_UB_31      0.0479038000
_diffrn_orient_matrix_UB_32      0.0117743000
_diffrn_orient_matrix_UB_33      0.0220380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81900
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'greenish green'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.3012
_exptl_crystal_size_mid          0.0694
_exptl_crystal_size_min          0.0474
_refine_diff_density_max         2.854
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         25222
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1134P)²+57.6264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                17178
_reflns_number_total             25222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400897y_si_002.cif
_cod_data_source_block           str1254
_cod_original_cell_volume        6427.8(3)
_cod_database_code               4335555
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C54 H120 Cl17 P6 S4 O12 Mo9'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.25233(6) 0.17666(4) 0.87035(3) 0.02704(18) Uani 1 1 d . . .
Mo2 Mo 0.14064(6) 0.23873(4) 0.80631(3) 0.02756(18) Uani 1 1 d . . .
Mo9 Mo 0.07636(7) 0.71161(5) 0.91412(4) 0.0378(2) Uani 1 1 d . . .
Mo5 Mo 0.22876(7) 0.80695(5) 0.90617(4) 0.0346(2) Uani 1 1 d . . .
Mo4 Mo 0.23059(6) 0.67583(4) 0.89933(4) 0.0324(2) Uani 1 1 d . . .
Mo3 Mo 0.16798(6) 0.10955(5) 0.74919(3) 0.02908(19) Uani 1 1 d . . .
Mo7 Mo 0.05717(7) 0.61697(5) 0.81467(4) 0.0399(2) Uani 1 1 d . . .
Mo8 Mo 0.05495(7) 0.74813(5) 0.82124(4) 0.0416(2) Uani 1 1 d . . .
Mo6 Mo 0.21008(7) 0.71281(5) 0.80679(4) 0.0385(2) Uani 1 1 d . . .
Mo11 Mo -0.38033(6) -0.01847(5) 0.51546(4) 0.0395(2) Uani 1 1 d . . .
Mo12 Mo -0.47037(7) 0.04727(6) 0.57875(4) 0.0431(2) Uani 1 1 d . . .
Mo10 Mo -0.43330(7) 0.08778(6) 0.49400(4) 0.0446(2) Uani 1 1 d . . .
S2 S 0.11669(17) 0.21101(12) 0.88532(9) 0.0288(5) Uani 1 1 d . . .
P1 P 0.25946(19) 0.14360(14) 0.96189(10) 0.0318(5) Uani 1 1 d . . .
Cl10 Cl 0.37124(18) 0.76824(14) 0.88966(11) 0.0386(5) Uani 1 1 d . . .
S3 S 0.01909(17) 0.13053(13) 0.73473(10) 0.0311(5) Uani 1 1 d . . .
Cl16 Cl 0.08119(19) 0.58750(13) 0.90558(12) 0.0413(6) Uani 1 1 d . . .
Cl14 Cl 0.0782(2) 0.83576(14) 0.91821(13) 0.0470(6) Uani 1 1 d . . .
Cl12 Cl 0.24528(19) 0.76669(13) 0.99144(11) 0.0395(5) Uani 1 1 d . . .
Cl3 Cl 0.30527(19) 0.06691(15) 0.72572(11) 0.0396(6) Uani 1 1 d . . .
Cl1 Cl 0.38269(17) 0.29220(13) 0.94616(10) 0.0346(5) Uani 1 1 d . . .
P6 P 0.05773(19) -0.02177(14) 0.68240(11) 0.0346(6) Uani 1 1 d . . .
Cl2 Cl 0.15714(18) 0.30682(14) 0.73741(10) 0.0373(5) Uani 1 1 d . . .
Cl11 Cl 0.2034(2) 0.83700(15) 0.81596(12) 0.0457(6) Uani 1 1 d . . .
S4 S 0.15993(17) 0.05451(13) 0.81890(10) 0.0311(5) Uani 1 1 d . . .
P2 P 0.41530(18) 0.14314(14) 0.89014(11) 0.0334(5) Uani 1 1 d . F .
S1 S 0.29662(17) 0.22764(13) 0.80194(10) 0.0318(5) Uani 1 1 d . . .
P3 P 0.22393(19) 0.37594(14) 0.87823(12) 0.0361(6) Uani 1 1 d . . .
Cl9 Cl 0.2087(2) 0.58814(14) 0.80309(11) 0.0445(6) Uani 1 1 d . . .
P4 P -0.01050(18) 0.28159(14) 0.80123(11) 0.0320(5) Uani 1 1 d . . .
Cl13 Cl 0.3421(2) 0.93110(14) 0.96743(12) 0.0500(7) Uani 1 1 d . . .
P5 P 0.1589(2) 0.11629(15) 0.64619(11) 0.0370(6) Uani 1 1 d . . .
Cl4 Cl 0.3457(2) 0.62892(15) 0.95175(12) 0.0470(6) Uani 1 1 d . . .
Cl15 Cl -0.0852(2) 0.65517(15) 0.83056(13) 0.0513(7) Uani 1 1 d . . .
Cl18 Cl 0.0422(2) 0.65692(16) 0.72909(12) 0.0536(7) Uani 1 1 d . . .
Cl5 Cl -0.0116(2) 0.71426(16) 0.98617(15) 0.0582(8) Uani 1 1 d . . .
Cl7 Cl 0.3043(3) 0.7148(2) 0.73874(14) 0.0674(9) Uani 1 1 d . . .
Cl6 Cl -0.0598(2) 0.79730(19) 0.77001(16) 0.0675(9) Uani 1 1 d . . .
Cl17 Cl -0.0550(3) 0.49123(16) 0.75522(15) 0.0670(9) Uani 1 1 d . . .
C2 C 0.4636(7) 0.1629(5) 0.9690(4) 0.036(2) Uani 1 1 d . . .
H2A H 0.5175 0.1435 0.9778 0.043 Uiso 1 1 calc R . .
H2B H 0.4916 0.2159 0.9896 0.043 Uiso 1 1 calc R . .
C1 C 0.3790(7) 0.1285(6) 0.9895(4) 0.039(2) Uani 1 1 d . . .
H1A H 0.4026 0.1482 1.0320 0.046 Uiso 1 1 calc R . .
H1B H 0.3651 0.0758 0.9775 0.046 Uiso 1 1 calc R . .
C15 C 0.1649(8) 0.0574(6) 0.9542(5) 0.041(2) Uani 1 1 d . . .
H15A H 0.1741 0.0167 0.9278 0.049 Uiso 1 1 calc R . .
H15B H 0.1775 0.0517 0.9921 0.049 Uiso 1 1 calc R . .
C31 C -0.0811(8) 0.2749(6) 0.7276(4) 0.044(3) Uani 1 1 d . . .
H31A H -0.0369 0.3093 0.7159 0.053 Uiso 1 1 calc R . .
H31B H -0.0963 0.2257 0.7008 0.053 Uiso 1 1 calc R . .
C43 C 0.0566(8) 0.1453(6) 0.6129(4) 0.042(2) Uani 1 1 d . . .
H43A H -0.0067 0.1135 0.6129 0.051 Uiso 1 1 calc R . .
H43B H 0.0688 0.1949 0.6378 0.051 Uiso 1 1 calc R . .
C28 C 0.2595(10) 0.4667(7) 0.9969(6) 0.060(3) Uani 1 1 d . . .
H28A H 0.2361 0.4985 0.9784 0.072 Uiso 1 1 calc R . .
H28B H 0.3331 0.4845 1.0092 0.072 Uiso 1 1 calc R . .
C19 C 0.2532(8) 0.2147(6) 1.0229(4) 0.039(2) Uani 1 1 d . . .
H19A H 0.3055 0.2610 1.0303 0.047 Uiso 1 1 calc R . .
H19B H 0.1881 0.2206 1.0106 0.047 Uiso 1 1 calc R . .
C7 C 0.3982(8) 0.0451(5) 0.8599(5) 0.041(2) Uani 1 1 d . . .
H7A H 0.3521 0.0180 0.8754 0.049 Uiso 1 1 calc R . .
H7B H 0.3652 0.0280 0.8179 0.049 Uiso 1 1 calc R . .
C51 C 0.1122(8) -0.0918(6) 0.6938(4) 0.046(3) Uani 1 1 d D A .
H51A H 0.1810 -0.0663 0.7212 0.056 Uiso 1 1 calc R . .
H51B H 0.0736 -0.1194 0.7125 0.056 Uiso 1 1 calc R . .
C16 C 0.0540(8) 0.0520(6) 0.9312(5) 0.041(2) Uani 1 1 d . . .
H16A H 0.0366 0.0790 0.9631 0.049 Uiso 1 1 calc R . .
H16B H 0.0467 0.0746 0.9016 0.049 Uiso 1 1 calc R . .
C8 C 0.4921(8) 0.0249(6) 0.8713(5) 0.043(2) Uani 1 1 d . . .
H8A H 0.5304 0.0471 0.9128 0.051 Uiso 1 1 calc R . .
H8B H 0.5343 0.0456 0.8509 0.051 Uiso 1 1 calc R . .
C5 C 0.1226(8) 0.0202(6) 0.5964(4) 0.040(2) Uani 1 1 d . . .
H5A H 0.1045 0.0180 0.5561 0.048 Uiso 1 1 calc R . .
H5B H 0.1797 0.0036 0.6044 0.048 Uiso 1 1 calc R . .
C3 C 0.1409(8) 0.4240(5) 0.8522(5) 0.040(2) Uani 1 1 d . . .
H3A H 0.1631 0.4737 0.8801 0.048 Uiso 1 1 calc R . .
H3B H 0.1445 0.4271 0.8149 0.048 Uiso 1 1 calc R . .
C4 C 0.0314(8) 0.3811(6) 0.8454(5) 0.040(2) Uani 1 1 d . . .
H4A H -0.0137 0.4025 0.8269 0.048 Uiso 1 1 calc R . .
H4B H 0.0262 0.3861 0.8839 0.048 Uiso 1 1 calc R . .
C27 C 0.2165(8) 0.3874(6) 0.9524(5) 0.045(3) Uani 1 1 d . . .
H27A H 0.1458 0.3660 0.9485 0.053 Uiso 1 1 calc R . .
H27B H 0.2523 0.3590 0.9685 0.053 Uiso 1 1 calc R . .
C6 C 0.0322(8) -0.0301(6) 0.6054(4) 0.043(2) Uani 1 1 d . . .
H6A H 0.0174 -0.0809 0.5818 0.051 Uiso 1 1 calc R . .
H6B H -0.0271 -0.0174 0.5923 0.051 Uiso 1 1 calc R . .
C32 C -0.1800(8) 0.2899(6) 0.7203(5) 0.052(3) Uani 1 1 d . . .
H32A H -0.2319 0.2481 0.7205 0.062 Uiso 1 1 calc R . .
H32B H -0.1701 0.3327 0.7531 0.062 Uiso 1 1 calc R . .
C37 C -0.2405(9) 0.1213(7) 0.8208(5) 0.050(3) Uani 1 1 d . . .
H37A H -0.2988 0.1330 0.8038 0.060 Uiso 1 1 calc R . .
H37B H -0.2596 0.0681 0.8054 0.060 Uiso 1 1 calc R . .
C35 C -0.1072(8) 0.2382(6) 0.8288(5) 0.041(2) Uani 1 1 d . . .
H35A H -0.0767 0.2510 0.8706 0.050 Uiso 1 1 calc R . .
H35B H -0.1606 0.2587 0.8228 0.050 Uiso 1 1 calc R . .
C44 C 0.0426(10) 0.1448(8) 0.5519(5) 0.059(3) Uani 1 1 d . . .
H44A H 0.0325 0.0959 0.5265 0.071 Uiso 1 1 calc R . .
H44B H 0.1036 0.1790 0.5515 0.071 Uiso 1 1 calc R . .
C36 C -0.1545(8) 0.1553(6) 0.8007(5) 0.043(2) Uani 1 1 d . . .
H36A H -0.1023 0.1344 0.8096 0.051 Uiso 1 1 calc R . .
H36B H -0.1802 0.1421 0.7586 0.051 Uiso 1 1 calc R . .
O8 O -0.1288(6) 0.1304(5) 0.9134(4) 0.055(2) Uani 1 1 d . . .
H8 H -0.1016 0.1169 0.8896 0.082 Uiso 1 1 calc R . .
O3 O 0.6313(6) -0.0542(5) 0.8406(4) 0.061(2) Uani 1 1 d . . .
C9 C 0.4701(8) -0.0569(6) 0.8522(5) 0.043(2) Uani 1 1 d . . .
H9A H 0.4210 -0.0783 0.8688 0.052 Uiso 1 1 calc R . .
H9B H 0.4389 -0.0781 0.8100 0.052 Uiso 1 1 calc R . .
C17 C -0.0190(8) -0.0277(6) 0.9050(6) 0.054(3) Uani 1 1 d . . .
H17A H 0.0073 -0.0567 0.8793 0.064 Uiso 1 1 calc R . .
H17B H -0.0215 -0.0468 0.9363 0.064 Uiso 1 1 calc R . .
C39 C 0.2715(8) 0.1639(6) 0.6326(5) 0.046(3) Uani 1 1 d . . .
H39A H 0.3258 0.1477 0.6484 0.055 Uiso 1 1 calc R . .
H39B H 0.2570 0.1489 0.5906 0.055 Uiso 1 1 calc R . .
C47 C -0.0693(8) -0.0566(6) 0.6855(6) 0.054(3) Uani 1 1 d . C .
H47A H -0.0633 -0.0560 0.7249 0.065 Uiso 1 1 calc R . .
H47B H -0.1035 -0.0228 0.6785 0.065 Uiso 1 1 calc R . .
C38 C -0.2175(9) 0.1452(7) 0.8845(5) 0.052(3) Uani 1 1 d . . .
H38A H -0.2048 0.1977 0.9000 0.062 Uiso 1 1 calc R . .
H38B H -0.2758 0.1196 0.8931 0.062 Uiso 1 1 calc R . .
C10 C 0.5608(8) -0.0785(6) 0.8693(5) 0.047(3) Uani 1 1 d . . .
H10A H 0.5941 -0.0566 0.9114 0.057 Uiso 1 1 calc R . .
H10B H 0.5393 -0.1317 0.8584 0.057 Uiso 1 1 calc R . .
O2 O -0.1762(7) -0.0080(5) 0.9090(4) 0.067(2) Uani 1 1 d . . .
H2 H -0.2124 -0.0415 0.9157 0.100 Uiso 1 1 calc R . .
C18 C -0.1255(9) -0.0375(7) 0.8708(6) 0.061(3) Uani 1 1 d . . .
H18A H -0.1231 -0.0128 0.8427 0.073 Uiso 1 1 calc R . .
H18B H -0.1638 -0.0896 0.8493 0.073 Uiso 1 1 calc R . .
C23 C 0.3534(9) 0.4335(7) 0.8912(6) 0.054(3) Uani 1 1 d . . .
H23A H 0.3668 0.4819 0.9188 0.065 Uiso 1 1 calc R . .
H23B H 0.3990 0.4127 0.9101 0.065 Uiso 1 1 calc R . .
C40 C 0.3094(9) 0.2477(7) 0.6581(5) 0.055(3) Uani 1 1 d . D .
H40A H 0.2558 0.2644 0.6422 0.066 Uiso 1 1 calc R . .
H40B H 0.3248 0.2632 0.7001 0.066 Uiso 1 1 calc R . .
C33 C -0.2144(10) 0.3031(8) 0.6656(6) 0.069(4) Uani 1 1 d DU E .
H33A H -0.2217 0.2613 0.6328 0.082 Uiso 1 1 calc R . .
H33B H -0.1642 0.3464 0.6661 0.082 Uiso 1 1 calc R . .
C29 C 0.2257(11) 0.4700(8) 1.0507(6) 0.069(4) Uani 1 1 d . B .
H29A H 0.2195 0.4241 1.0576 0.082 Uiso 1 1 calc R . .
H29B H 0.2781 0.5095 1.0846 0.082 Uiso 1 1 calc R . .
C52 C 0.1158(11) -0.1475(7) 0.6395(5) 0.072(4) Uani 1 1 d D . .
C20 C 0.2661(12) 0.2001(7) 1.0813(5) 0.064(4) Uani 1 1 d . . .
H20A H 0.2091 0.1576 1.0761 0.077 Uiso 1 1 calc R . .
H20B H 0.3277 0.1892 1.0925 0.077 Uiso 1 1 calc R . .
C24 C 0.3804(9) 0.4435(8) 0.8395(6) 0.066(4) Uani 1 1 d . . .
H24A H 0.3410 0.4695 0.8226 0.079 Uiso 1 1 calc R . .
H24B H 0.3627 0.3956 0.8101 0.079 Uiso 1 1 calc R . .
C21 C 0.2716(11) 0.2655(8) 1.1287(5) 0.060(3) Uani 1 1 d . . .
H21A H 0.3251 0.3082 1.1307 0.072 Uiso 1 1 calc R . .
H21B H 0.2082 0.2740 1.1174 0.072 Uiso 1 1 calc R . .
C45 C -0.0508(12) 0.1669(9) 0.5278(6) 0.074(4) Uani 1 1 d . . .
H45A H -0.0564 0.1658 0.4884 0.089 Uiso 1 1 calc R . .
H45B H -0.1120 0.1299 0.5254 0.089 Uiso 1 1 calc R . .
C48 C -0.1368(9) -0.1342(8) 0.6426(7) 0.078(4) Uani 1 1 d D . .
C25 C 0.4946(11) 0.4872(8) 0.8562(7) 0.076(4) Uani 1 1 d . . .
H25A H 0.5328 0.4594 0.8712 0.092 Uiso 1 1 calc R . .
H25B H 0.5082 0.4905 0.8210 0.092 Uiso 1 1 calc R . .
C26 C 0.5346(10) 0.5656(8) 0.9018(7) 0.070(4) Uani 1 1 d . . .
H26A H 0.5197 0.5635 0.9370 0.084 Uiso 1 1 calc R . .
H26B H 0.6077 0.5865 0.9121 0.084 Uiso 1 1 calc R . .
C22 C 0.2905(14) 0.2617(9) 1.1879(6) 0.083(5) Uani 1 1 d . . .
H22A H 0.2893 0.3061 1.2145 0.099 Uiso 1 1 calc R . .
H22B H 0.2375 0.2198 1.1871 0.099 Uiso 1 1 calc R . .
C53 C 0.143(2) -0.2111(11) 0.6543(11) 0.058(7) Uani 0.50 1 d PDU A 1
C46 C -0.0470(13) 0.2412(10) 0.5633(8) 0.090 Uiso 1 1 d . . .
O5A O 0.0395(14) 0.4362(11) 0.9925(8) 0.069(5) Uani 0.49 1 d P B 2
C30 C 0.1267(13) 0.4825(11) 1.0450(9) 0.111(7) Uani 1 1 d . . .
C34 C -0.3218(15) 0.3152(11) 0.6578(9) 0.100(5) Uani 1 1 d U . .
O9 O 0.0428(9) 0.2988(7) 0.5701(5) 0.100 Uiso 1 1 d . . .
O5 O 0.1457(17) 0.5531(12) 1.0577(12) 0.100(8) Uani 0.51 1 d P B 1
O6 O 0.4882(9) 0.6133(7) 0.8791(5) 0.089(3) Uani 1 1 d . . .
H6 H 0.4801 0.6026 0.8441 0.134 Uiso 1 1 calc R . .
O1 O 0.3869(17) 0.2546(11) 1.2081(7) 0.155(7) Uani 1 1 d . . .
H1 H 0.3905 0.2203 1.1834 0.232 Uiso 1 1 calc R . .
C49 C -0.2455(16) -0.1528(14) 0.6452(13) 0.100 Uiso 0.50 1 d PD C 2
C54 C 0.166(3) -0.2520(17) 0.6008(13) 0.090 Uiso 0.50 1 d PD A 1
C42A C 0.420(2) 0.3654(7) 0.6530(9) 0.070 Uiso 0.50 1 d PD D 2
Cl8 Cl -0.6481(2) -0.02103(19) 0.56578(12) 0.0542(7) Uani 1 1 d . . .
Cl23 Cl -0.2948(2) 0.10997(17) 0.58384(13) 0.0560(7) Uani 1 1 d . . .
Cl19 Cl -0.5779(2) 0.0560(2) 0.40499(13) 0.0592(8) Uani 1 1 d . . .
Cl24 Cl -0.2220(2) -0.0417(2) 0.53488(14) 0.0649(9) Uani 1 1 d . . .
Cl21 Cl -0.5223(2) 0.14555(17) 0.55389(14) 0.0607(8) Uani 1 1 d . . .
Cl22 Cl -0.4305(3) 0.1119(3) 0.68239(14) 0.0900(14) Uani 1 1 d . . .
Cl20 Cl -0.3452(3) 0.2046(2) 0.4875(2) 0.0989(14) Uani 1 1 d . . .
O13 O 0.4413(14) -0.0385(11) 0.7037(6) 0.159(8) Uani 1 1 d . . .
O7 O -0.3421(16) 0.3392(13) 0.5975(9) 0.100 Uiso 0.50 1 d PD E 1
O7A O -0.3223(19) 0.3716(14) 0.7114(11) 0.100 Uiso 0.50 1 d P E 2
C53A C 0.1844(18) -0.1885(13) 0.6609(10) 0.055(6) Uani 0.50 1 d PDU A 2
C54A C 0.2038(19) -0.2365(17) 0.6088(12) 0.090 Uiso 0.50 1 d PD A 2
C41 C 0.4022(11) 0.2835(6) 0.6453(7) 0.076(4) Uani 1 1 d D . .
C42 C 0.4410(18) 0.3666(7) 0.6827(10) 0.070 Uiso 0.50 1 d PD D 1
C50 C -0.3188(18) -0.2095(16) 0.5859(12) 0.080 Uiso 0.50 1 d PD C 2
O10 O 0.5137(16) 0.4076(12) 0.6562(9) 0.120 Uiso 0.663(15) 1 d PD D 1
C11 C 0.5230(9) 0.1906(7) 0.8746(7) 0.077(5) Uani 1 1 d D . .
C12 C 0.5584(17) 0.2759(7) 0.8983(8) 0.090 Uiso 0.50 1 d PD F 1
C12A C 0.5294(15) 0.1880(15) 0.8135(7) 0.090 Uiso 0.50 1 d PD F 2
C13 C 0.6339(14) 0.2795(11) 0.8639(11) 0.100 Uiso 0.50 1 d PD F 1
C13A C 0.6309(17) 0.2481(8) 0.8235(12) 0.065(7) Uiso 0.50 1 d PD F 2
C14 C 0.6142(15) 0.3166(11) 0.8177(8) 0.110 Uiso 1 1 d D . .
O10A O 0.459(2) 0.4044(15) 0.7203(9) 0.070 Uiso 0.337(15) 1 d PD D 2
O14A O 0.602(2) -0.1566(13) 0.7476(10) 0.096(7) Uani 0.50 1 d P G 1
O14 O 0.576(2) -0.0897(16) 0.7333(11) 0.114(9) Uani 0.50 1 d P H 2
O11A O 0.0943(18) -0.2960(13) 0.5690(11) 0.110 Uiso 0.50 1 d PD A 2
O11 O 0.203(2) -0.3126(14) 0.6129(12) 0.110 Uiso 0.50 1 d PD A 1
O12 O -0.4248(18) -0.2433(15) 0.5862(12) 0.110 Uiso 0.50 1 d PD C 2
O12A O -0.341(2) -0.2392(15) 0.5380(11) 0.110 Uiso 0.50 1 d PD C 1
C50A C -0.308(2) -0.2362(13) 0.6042(11) 0.100 Uiso 0.50 1 d PD C 1
C49A C -0.2371(18) -0.1617(15) 0.6564(12) 0.090 Uiso 0.50 1 d PD C 1
O4 O 0.7176(11) 0.3807(7) 0.8265(6) 0.120 Uiso 1 1 d D F .
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'
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'
O O 0.0106 0.0060 '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'
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
Mo2 Mo1 Mo3 60.44(3) . .
S2 Mo1 Mo2 52.25(6) . .
S2 Mo1 Mo3 97.03(6) . .
S2 Mo1 P1 84.61(8) . .
S2 Mo1 Cl1 93.70(8) . .
S2 Mo1 P2 160.83(8) . .
S2 Mo1 S1 105.21(8) . .
P1 Mo1 Mo2 136.77(7) . .
P1 Mo1 Mo3 139.45(7) . .
P1 Mo1 P2 77.28(8) . .
Cl1 Mo1 Mo2 98.51(6) . .
Cl1 Mo1 Mo3 140.09(6) . .
Cl1 Mo1 P1 79.71(8) . .
Cl1 Mo1 P2 77.06(8) . .
S4 Mo1 Mo2 99.80(6) . .
S4 Mo1 Mo3 53.40(6) . .
S4 Mo1 S2 96.49(9) . .
S4 Mo1 P1 86.09(8) . .
S4 Mo1 Cl1 161.65(8) . .
S4 Mo1 P2 88.57(9) . .
S4 Mo1 S1 106.09(9) . .
P2 Mo1 Mo2 145.00(7) . .
P2 Mo1 Mo3 100.79(6) . .
S1 Mo1 Mo2 54.02(6) . .
S1 Mo1 Mo3 54.31(6) . .
S1 Mo1 P1 163.03(9) . .
S1 Mo1 Cl1 85.78(8) . .
S1 Mo1 P2 90.99(8) . .
Mo1 Mo2 Mo3 59.98(3) . .
S2 Mo2 Mo1 53.91(6) . .
S2 Mo2 Mo3 97.89(6) . .
S2 Mo2 S3 96.94(9) . .
S2 Mo2 Cl2 160.69(9) . .
S2 Mo2 S1 106.78(8) . .
S2 Mo2 P3 85.63(9) . .
S2 Mo2 P4 86.63(8) . .
S3 Mo2 Mo1 98.60(6) . .
S3 Mo2 Mo3 51.70(6) . .
S3 Mo2 Cl2 94.70(9) . .
S3 Mo2 S1 104.02(9) . .
S3 Mo2 P3 159.97(8) . .
S3 Mo2 P4 83.39(8) . .
Cl2 Mo2 Mo1 138.91(6) . .
Cl2 Mo2 Mo3 101.42(7) . .
Cl2 Mo2 P3 78.27(9) . .
Cl2 Mo2 P4 79.46(8) . .
S1 Mo2 Mo1 53.95(6) . .
S1 Mo2 Mo3 54.10(6) . .
S1 Mo2 Cl2 85.14(8) . .
S1 Mo2 P3 94.14(9) . .
S1 Mo2 P4 163.45(9) . .
P3 Mo2 Mo1 98.92(6) . .
P3 Mo2 Mo3 147.81(7) . .
P4 Mo2 Mo1 140.52(7) . .
P4 Mo2 Mo3 135.09(7) . .
P4 Mo2 P3 76.91(8) . .
Mo5 Mo9 Mo4 60.10(3) . .
Mo5 Mo9 Mo7 90.02(4) . .
Mo5 Mo9 Mo8 60.08(3) . .
Mo4 Mo9 Mo7 59.78(3) . .
Mo4 Mo9 Mo8 89.99(4) . .
Mo8 Mo9 Mo7 60.05(3) . .
Cl16 Mo9 Mo5 118.43(7) . .
Cl16 Mo9 Mo4 58.34(6) . .
Cl16 Mo9 Mo7 58.40(7) . .
Cl16 Mo9 Mo8 118.45(7) . .
Cl16 Mo9 Cl12 89.49(9) . .
Cl16 Mo9 Cl15 89.73(9) . .
Cl14 Mo9 Mo5 58.31(7) . .
Cl14 Mo9 Mo4 118.40(8) . .
Cl14 Mo9 Mo7 118.62(8) . .
Cl14 Mo9 Mo8 58.58(7) . .
Cl14 Mo9 Cl16 176.18(10) . .
Cl14 Mo9 Cl12 90.11(9) . .
Cl14 Mo9 Cl15 90.36(10) . .
Cl12 Mo9 Mo5 58.21(6) . .
Cl12 Mo9 Mo4 57.91(6) . .
Cl12 Mo9 Mo7 117.68(7) . .
Cl12 Mo9 Mo8 118.25(7) . .
Cl12 Mo9 Cl15 175.13(10) . .
Cl15 Mo9 Mo5 118.22(8) . .
Cl15 Mo9 Mo4 117.80(8) . .
Cl15 Mo9 Mo7 58.03(7) . .
Cl15 Mo9 Mo8 58.16(7) . .
Cl5 Mo9 Mo5 133.74(8) . .
Cl5 Mo9 Mo4 135.84(9) . .
Cl5 Mo9 Mo7 136.23(8) . .
Cl5 Mo9 Mo8 134.15(9) . .
Cl5 Mo9 Cl16 93.34(10) . .
Cl5 Mo9 Cl14 90.47(10) . .
Cl5 Mo9 Cl12 92.18(10) . .
Cl5 Mo9 Cl15 92.67(11) . .
Mo9 Mo5 Mo4 60.05(3) . .
Mo9 Mo5 Mo8 60.08(3) . .
Mo9 Mo5 Mo6 90.19(4) . .
Mo4 Mo5 Mo6 59.92(3) . .
Mo8 Mo5 Mo4 89.96(4) . .
Mo8 Mo5 Mo6 60.12(3) . .
Cl10 Mo5 Mo9 118.22(7) . .
Cl10 Mo5 Mo4 58.19(6) . .
Cl10 Mo5 Mo8 118.02(7) . .
Cl10 Mo5 Mo6 57.91(6) . .
Cl14 Mo5 Mo9 58.14(7) . .
Cl14 Mo5 Mo4 118.17(7) . .
Cl14 Mo5 Mo8 58.53(7) . .
Cl14 Mo5 Mo6 118.63(8) . .
Cl14 Mo5 Cl10 175.65(9) . .
Cl14 Mo5 Cl11 89.89(10) . .
Cl12 Mo5 Mo9 58.36(7) . .
Cl12 Mo5 Mo4 57.93(6) . .
Cl12 Mo5 Mo8 118.41(7) . .
Cl12 Mo5 Mo6 117.85(7) . .
Cl12 Mo5 Cl10 89.58(8) . .
Cl12 Mo5 Cl14 90.09(9) . .
Cl12 Mo5 Cl11 175.43(9) . .
Cl11 Mo5 Mo9 118.01(7) . .
Cl11 Mo5 Mo4 118.25(7) . .
Cl11 Mo5 Mo8 57.94(7) . .
Cl11 Mo5 Mo6 58.36(7) . .
Cl11 Mo5 Cl10 90.09(9) . .
Cl13 Mo5 Mo9 134.44(8) . .
Cl13 Mo5 Mo4 134.44(8) . .
Cl13 Mo5 Mo8 135.59(8) . .
Cl13 Mo5 Mo6 135.36(8) . .
Cl13 Mo5 Cl10 92.21(10) . .
Cl13 Mo5 Cl14 92.13(10) . .
Cl13 Mo5 Cl12 91.53(9) . .
Cl13 Mo5 Cl11 93.04(9) . .
Mo9 Mo4 Mo5 59.85(3) . .
Mo7 Mo4 Mo9 60.21(3) . .
Mo7 Mo4 Mo5 90.13(4) . .
Mo7 Mo4 Mo6 60.21(3) . .
Mo6 Mo4 Mo9 90.15(4) . .
Mo6 Mo4 Mo5 60.05(3) . .
Cl10 Mo4 Mo9 118.21(7) . .
Cl10 Mo4 Mo5 58.38(6) . .
Cl10 Mo4 Mo7 118.21(7) . .
Cl10 Mo4 Mo6 58.02(6) . .
Cl10 Mo4 Cl16 175.72(9) . .
Cl10 Mo4 Cl9 89.64(9) . .
Cl16 Mo4 Mo9 58.12(6) . .
Cl16 Mo4 Mo5 117.97(7) . .
Cl16 Mo4 Mo7 58.49(7) . .
Cl16 Mo4 Mo6 118.66(7) . .
Cl16 Mo4 Cl9 90.52(9) . .
Cl12 Mo4 Mo9 58.39(7) . .
Cl12 Mo4 Mo5 58.27(6) . .
Cl12 Mo4 Mo7 118.59(7) . .
Cl12 Mo4 Mo6 118.31(7) . .
Cl12 Mo4 Cl10 89.90(9) . .
Cl12 Mo4 Cl16 89.65(9) . .
Cl12 Mo4 Cl9 176.17(9) . .
Cl9 Mo4 Mo9 118.67(7) . .
Cl9 Mo4 Mo5 118.43(7) . .
Cl9 Mo4 Mo7 58.48(7) . .
Cl9 Mo4 Mo6 58.39(6) . .
Cl4 Mo4 Mo9 134.36(8) . .
Cl4 Mo4 Mo5 134.68(8) . .
Cl4 Mo4 Mo7 135.18(8) . .
Cl4 Mo4 Mo6 135.49(8) . .
Cl4 Mo4 Cl10 92.38(9) . .
Cl4 Mo4 Cl16 91.89(9) . .
Cl4 Mo4 Cl12 91.29(9) . .
Cl4 Mo4 Cl9 92.53(10) . .
Mo1 Mo3 Mo2 59.58(3) . .
S3 Mo3 Mo1 99.65(7) . .
S3 Mo3 Mo2 53.49(6) . .
S3 Mo3 Cl3 159.24(9) . .
S3 Mo3 P6 84.80(9) . .
S3 Mo3 S4 99.65(9) . .
S3 Mo3 S1 105.17(9) . .
S3 Mo3 P5 86.86(9) . .
Cl3 Mo3 Mo1 101.09(6) . .
Cl3 Mo3 Mo2 139.92(7) . .
Cl3 Mo3 P6 81.91(9) . .
Cl3 Mo3 P5 74.87(8) . .
P6 Mo3 Mo1 132.67(7) . .
P6 Mo3 Mo2 137.71(7) . .
P6 Mo3 P5 78.14(9) . .
S4 Mo3 Mo1 52.24(6) . .
S4 Mo3 Mo2 98.25(7) . .
S4 Mo3 Cl3 93.80(8) . .
S4 Mo3 P6 80.47(9) . .
S4 Mo3 S1 104.32(8) . .
S4 Mo3 P5 156.97(9) . .
S1 Mo3 Mo1 53.64(6) . .
S1 Mo3 Mo2 53.50(6) . .
S1 Mo3 Cl3 86.51(9) . .
S1 Mo3 P6 167.77(9) . .
S1 Mo3 P5 95.09(9) . .
P5 Mo3 Mo1 148.72(7) . .
P5 Mo3 Mo2 103.28(7) . .
Mo9 Mo7 Mo8 59.90(3) . .
Mo4 Mo7 Mo9 60.01(3) . .
Mo4 Mo7 Mo8 90.03(4) . .
Mo4 Mo7 Mo6 59.98(3) . .
Mo6 Mo7 Mo9 89.90(4) . .
Mo6 Mo7 Mo8 60.03(3) . .
Cl16 Mo7 Mo9 57.99(6) . .
Cl16 Mo7 Mo4 58.30(6) . .
Cl16 Mo7 Mo8 117.88(7) . .
Cl16 Mo7 Mo6 118.25(7) . .
Cl9 Mo7 Mo9 118.30(7) . .
Cl9 Mo7 Mo4 58.30(7) . .
Cl9 Mo7 Mo8 118.28(7) . .
Cl9 Mo7 Mo6 58.26(7) . .
Cl9 Mo7 Cl16 90.29(9) . .
Cl15 Mo7 Mo9 58.30(7) . .
Cl15 Mo7 Mo4 118.29(8) . .
Cl15 Mo7 Mo8 58.19(7) . .
Cl15 Mo7 Mo6 118.21(8) . .
Cl15 Mo7 Cl16 89.64(10) . .
Cl15 Mo7 Cl9 175.75(10) . .
Cl15 Mo7 Cl18 89.98(11) . .
Cl18 Mo7 Mo9 118.05(8) . .
Cl18 Mo7 Mo4 117.99(8) . .
Cl18 Mo7 Mo8 58.18(7) . .
Cl18 Mo7 Mo6 58.03(7) . .
Cl18 Mo7 Cl16 175.30(10) . .
Cl18 Mo7 Cl9 89.73(10) . .
Cl17 Mo7 Mo9 134.88(10) . .
Cl17 Mo7 Mo4 134.36(9) . .
Cl17 Mo7 Mo8 135.62(9) . .
Cl17 Mo7 Mo6 135.21(10) . .
Cl17 Mo7 Cl16 91.75(10) . .
Cl17 Mo7 Cl9 91.80(11) . .
Cl17 Mo7 Cl15 92.45(12) . .
Cl17 Mo7 Cl18 92.95(11) . .
Mo9 Mo8 Mo7 60.05(3) . .
Mo9 Mo8 Mo6 89.95(4) . .
Mo5 Mo8 Mo9 59.84(3) . .
Mo5 Mo8 Mo7 89.89(4) . .
Mo5 Mo8 Mo6 59.95(3) . .
Mo7 Mo8 Mo6 59.97(3) . .
Cl14 Mo8 Mo9 57.89(7) . .
Cl14 Mo8 Mo5 58.02(7) . .
Cl14 Mo8 Mo7 117.92(7) . .
Cl14 Mo8 Mo6 117.95(7) . .
Cl11 Mo8 Mo9 118.12(7) . .
Cl11 Mo8 Mo5 58.28(6) . .
Cl11 Mo8 Mo7 118.35(8) . .
Cl11 Mo8 Mo6 58.40(7) . .
Cl11 Mo8 Cl14 89.79(10) . .
Cl11 Mo8 Cl15 175.62(9) . .
Cl11 Mo8 Cl18 89.91(11) . .
Cl15 Mo8 Mo9 58.32(7) . .
Cl15 Mo8 Mo5 118.13(8) . .
Cl15 Mo8 Mo7 58.07(7) . .
Cl15 Mo8 Mo6 118.02(8) . .
Cl15 Mo8 Cl14 90.02(10) . .
Cl15 Mo8 Cl18 89.91(11) . .
Cl18 Mo8 Mo9 118.20(8) . .
Cl18 Mo8 Mo5 117.94(8) . .
Cl18 Mo8 Mo7 58.17(7) . .
Cl18 Mo8 Mo6 58.00(7) . .
Cl18 Mo8 Cl14 175.13(10) . .
Cl6 Mo8 Mo9 135.17(11) . .
Cl6 Mo8 Mo5 134.37(9) . .
Cl6 Mo8 Mo7 135.74(9) . .
Cl6 Mo8 Mo6 134.87(11) . .
Cl6 Mo8 Cl14 92.10(11) . .
Cl6 Mo8 Cl11 91.47(11) . .
Cl6 Mo8 Cl15 92.91(11) . .
Cl6 Mo8 Cl18 92.77(12) . .
Mo5 Mo6 Mo7 89.89(4) . .
Mo5 Mo6 Mo8 59.93(3) . .
Mo4 Mo6 Mo5 60.03(3) . .
Mo4 Mo6 Mo7 59.82(3) . .
Mo4 Mo6 Mo8 89.92(4) . .
Mo7 Mo6 Mo8 60.00(3) . .
Cl10 Mo6 Mo5 58.50(7) . .
Cl10 Mo6 Mo4 58.41(6) . .
Cl10 Mo6 Mo7 118.21(7) . .
Cl10 Mo6 Mo8 118.41(7) . .
Cl10 Mo6 Cl11 90.29(9) . .
Cl10 Mo6 Cl9 89.80(9) . .
Cl10 Mo6 Cl18 175.78(10) . .
Cl11 Mo6 Mo5 58.08(7) . .
Cl11 Mo6 Mo4 118.09(7) . .
Cl11 Mo6 Mo7 117.77(8) . .
Cl11 Mo6 Mo8 57.78(7) . .
Cl11 Mo6 Cl9 175.35(10) . .
Cl9 Mo6 Mo5 118.28(7) . .
Cl9 Mo6 Mo4 58.26(6) . .
Cl9 Mo6 Mo7 58.30(7) . .
Cl9 Mo6 Mo8 118.29(8) . .
Cl18 Mo6 Mo5 118.15(8) . .
Cl18 Mo6 Mo4 118.06(8) . .
Cl18 Mo6 Mo7 58.26(8) . .
Cl18 Mo6 Mo8 58.24(8) . .
Cl18 Mo6 Cl11 89.68(9) . .
Cl18 Mo6 Cl9 89.90(10) . .
Cl7 Mo6 Mo5 133.95(10) . .
Cl7 Mo6 Mo4 133.30(9) . .
Cl7 Mo6 Mo7 136.10(10) . .
Cl7 Mo6 Mo8 136.77(9) . .
Cl7 Mo6 Cl10 90.00(11) . .
Cl7 Mo6 Cl11 93.04(11) . .
Cl7 Mo6 Cl9 91.60(11) . .
Cl7 Mo6 Cl18 94.22(12) . .
Mo12 Mo11 Mo12 89.86(4) 2_456 .
Mo12 Mo11 Mo10 59.79(4) 2_456 2_456
Mo12 Mo11 Mo10 59.87(4) . 2_456
Mo10 Mo11 Mo12 60.07(4) . 2_456
Mo10 Mo11 Mo12 59.87(4) . .
Mo10 Mo11 Mo10 89.80(4) . 2_456
Cl8 Mo11 Mo12 58.27(7) 2_456 2_456
Cl8 Mo11 Mo12 118.12(8) 2_456 .
Cl8 Mo11 Mo10 58.27(8) 2_456 .
Cl8 Mo11 Mo10 118.04(8) 2_456 2_456
Cl8 Mo11 Cl19 175.25(10) 2_456 2_456
Cl8 Mo11 Cl21 90.09(12) 2_456 2_456
Cl23 Mo11 Mo12 58.39(8) . .
Cl23 Mo11 Mo12 118.63(8) . 2_456
Cl23 Mo11 Mo10 58.57(8) . .
Cl23 Mo11 Mo10 118.26(8) . 2_456
Cl23 Mo11 Cl8 90.17(11) . 2_456
Cl23 Mo11 Cl19 89.68(12) . 2_456
Cl23 Mo11 Cl21 175.86(10) . 2_456
Cl19 Mo11 Mo12 58.01(8) 2_456 .
Cl19 Mo11 Mo12 117.84(8) 2_456 2_456
Cl19 Mo11 Mo10 117.86(8) 2_456 .
Cl19 Mo11 Mo10 58.07(8) 2_456 2_456
Cl24 Mo11 Mo12 135.56(9) . .
Cl24 Mo11 Mo12 134.58(9) . 2_456
Cl24 Mo11 Mo10 134.21(10) . .
Cl24 Mo11 Mo10 135.99(10) . 2_456
Cl24 Mo11 Cl8 91.31(11) . 2_456
Cl24 Mo11 Cl23 91.62(12) . .
Cl24 Mo11 Cl19 93.43(11) . 2_456
Cl24 Mo11 Cl21 92.50(12) . 2_456
Cl21 Mo11 Mo12 118.00(8) 2_456 .
Cl21 Mo11 Mo12 58.25(8) 2_456 2_456
Cl21 Mo11 Mo10 118.30(8) 2_456 .
Cl21 Mo11 Mo10 58.14(8) 2_456 2_456
Cl21 Mo11 Cl19 89.72(13) 2_456 2_456
Mo11 Mo12 Mo11 90.14(4) 2_456 .
Mo11 Mo12 Mo10 59.88(4) 2_456 2_456
Mo10 Mo12 Mo11 60.23(4) . 2_456
Mo10 Mo12 Mo11 59.89(4) . .
Mo10 Mo12 Mo11 60.10(4) 2_456 .
Mo10 Mo12 Mo10 89.94(4) . 2_456
Cl8 Mo12 Mo11 118.23(8) . .
Cl8 Mo12 Mo11 58.09(7) . 2_456
Cl8 Mo12 Mo10 58.14(8) . 2_456
Cl8 Mo12 Mo10 118.29(7) . .
Cl8 Mo12 Cl23 175.59(10) . .
Cl23 Mo12 Mo11 57.90(8) . .
Cl23 Mo12 Mo11 118.63(8) . 2_456
Cl23 Mo12 Mo10 58.43(8) . .
Cl23 Mo12 Mo10 117.99(8) . 2_456
Cl19 Mo12 Mo11 58.15(7) 2_456 .
Cl19 Mo12 Mo11 118.06(9) 2_456 2_456
Cl19 Mo12 Mo10 58.20(8) 2_456 2_456
Cl19 Mo12 Mo10 118.02(8) 2_456 .
Cl19 Mo12 Cl8 89.85(11) 2_456 .
Cl19 Mo12 Cl23 89.46(11) 2_456 .
Cl19 Mo12 Cl21 175.37(11) 2_456 .
Cl21 Mo12 Mo11 58.11(8) . 2_456
Cl21 Mo12 Mo11 118.12(9) . .
Cl21 Mo12 Mo10 58.25(8) . .
Cl21 Mo12 Mo10 117.97(8) . 2_456
Cl21 Mo12 Cl8 89.89(11) . .
Cl21 Mo12 Cl23 90.44(12) . .
Cl22 Mo12 Mo11 134.55(10) . 2_456
Cl22 Mo12 Mo11 135.29(10) . .
Cl22 Mo12 Mo10 133.90(13) . .
Cl22 Mo12 Mo10 136.15(13) . 2_456
Cl22 Mo12 Cl8 92.74(12) . .
Cl22 Mo12 Cl23 91.64(12) . .
Cl22 Mo12 Cl19 93.34(14) . 2_456
Cl22 Mo12 Cl21 91.29(14) . .
Mo11 Mo10 Mo11 90.20(4) . 2_456
Mo11 Mo10 Mo12 60.05(4) . 2_456
Mo12 Mo10 Mo11 60.03(4) 2_456 2_456
Mo12 Mo10 Mo11 60.24(4) . .
Mo12 Mo10 Mo11 59.98(4) . 2_456
Mo12 Mo10 Mo12 90.06(4) . 2_456
Cl8 Mo10 Mo11 118.25(9) 2_456 2_456
Cl8 Mo10 Mo11 58.18(7) 2_456 .
Cl8 Mo10 Mo12 58.24(8) 2_456 2_456
Cl8 Mo10 Mo12 118.39(8) 2_456 .
Cl8 Mo10 Cl23 89.75(10) 2_456 .
Cl8 Mo10 Cl21 175.68(12) 2_456 .
Cl23 Mo10 Mo11 118.30(9) . 2_456
Cl23 Mo10 Mo11 57.99(8) . .
Cl23 Mo10 Mo12 118.03(9) . 2_456
Cl23 Mo10 Mo12 58.35(8) . .
Cl19 Mo10 Mo11 58.08(8) . 2_456
Cl19 Mo10 Mo11 118.10(9) . .
Cl19 Mo10 Mo12 118.04(8) . .
Cl19 Mo10 Mo12 58.07(9) . 2_456
Cl19 Mo10 Cl8 89.83(10) . 2_456
Cl19 Mo10 Cl23 175.38(12) . .
Cl19 Mo10 Cl21 89.66(11) . .
Cl21 Mo10 Mo11 118.51(9) . .
Cl21 Mo10 Mo11 58.04(8) . 2_456
Cl21 Mo10 Mo12 58.29(9) . .
Cl21 Mo10 Mo12 118.05(9) . 2_456
Cl21 Mo10 Cl23 90.42(11) . .
Cl20 Mo10 Mo11 134.95(12) . .
Cl20 Mo10 Mo11 134.84(12) . 2_456
Cl20 Mo10 Mo12 135.85(14) . 2_456
Cl20 Mo10 Mo12 134.09(14) . .
Cl20 Mo10 Cl8 92.81(15) . 2_456
Cl20 Mo10 Cl23 91.73(15) . .
Cl20 Mo10 Cl19 92.88(15) . .
Cl20 Mo10 Cl21 91.51(15) . .
Mo2 S2 Mo1 73.84(7) . .
C1 P1 Mo1 110.3(3) . .
C15 P1 Mo1 117.7(3) . .
C15 P1 C1 101.6(5) . .
C15 P1 C19 105.2(5) . .
C19 P1 Mo1 114.3(3) . .
C19 P1 C1 106.5(5) . .
Mo4 Cl10 Mo5 63.43(6) . .
Mo6 Cl10 Mo5 63.59(6) . .
Mo6 Cl10 Mo4 63.57(6) . .
Mo3 S3 Mo2 74.81(7) . .
Mo9 Cl16 Mo4 63.54(6) . .
Mo9 Cl16 Mo7 63.60(7) . .
Mo4 Cl16 Mo7 63.22(7) . .
Mo9 Cl14 Mo5 63.55(7) . .
Mo9 Cl14 Mo8 63.52(7) . .
Mo5 Cl14 Mo8 63.45(7) . .
Mo5 Cl12 Mo9 63.43(7) . .
Mo4 Cl12 Mo9 63.70(7) . .
Mo4 Cl12 Mo5 63.80(6) . .
C51 P6 Mo3 114.4(4) . .
C6 P6 Mo3 110.4(4) . .
C6 P6 C51 107.9(5) . .
C47 P6 Mo3 117.0(4) . .
C47 P6 C51 103.8(5) . .
C47 P6 C6 102.4(6) . .
Mo5 Cl11 Mo6 63.56(6) . .
Mo8 Cl11 Mo5 63.78(7) . .
Mo8 Cl11 Mo6 63.81(7) . .
Mo1 S4 Mo3 74.35(7) . .
C2 P2 Mo1 106.4(3) . .
C2 P2 C7 102.1(5) . .
C7 P2 Mo1 116.8(3) . .
C11 P2 Mo1 120.7(4) . .
C11 P2 C2 103.9(6) . .
C11 P2 C7 104.7(6) . .
Mo1 S1 Mo2 72.03(7) . .
Mo1 S1 Mo3 72.05(7) . .
Mo2 S1 Mo3 72.40(7) . .
C3 P3 Mo2 106.1(3) . .
C3 P3 C27 101.6(5) . .
C27 P3 Mo2 113.2(4) . .
C23 P3 Mo2 122.8(4) . .
C23 P3 C3 106.7(5) . .
C23 P3 C27 104.4(5) . .
Mo4 Cl9 Mo7 63.22(7) . .
Mo4 Cl9 Mo6 63.35(7) . .
Mo6 Cl9 Mo7 63.44(7) . .
C31 P4 Mo2 114.4(3) . .
C31 P4 C4 103.7(5) . .
C4 P4 Mo2 111.1(3) . .
C35 P4 Mo2 117.9(3) . .
C35 P4 C31 105.2(5) . .
C35 P4 C4 103.1(5) . .
C43 P5 Mo3 114.8(4) . .
C43 P5 C5 103.1(5) . .
C5 P5 Mo3 106.2(3) . .
C39 P5 Mo3 121.3(4) . .
C39 P5 C43 107.0(5) . .
C39 P5 C5 102.2(5) . .
Mo7 Cl15 Mo9 63.68(7) . .
Mo7 Cl15 Mo8 63.74(8) . .
Mo8 Cl15 Mo9 63.52(7) . .
Mo7 Cl18 Mo8 63.65(7) . .
Mo6 Cl18 Mo7 63.72(7) . .
Mo6 Cl18 Mo8 63.76(7) . .
C1 C2 P2 110.3(7) . .
C2 C1 P1 114.9(7) . .
C16 C15 P1 114.9(7) . .
C32 C31 P4 116.8(8) . .
C44 C43 P5 117.3(8) . .
C27 C28 C29 111.0(10) . .
C20 C19 P1 116.3(7) . .
C8 C7 P2 117.4(8) . .
C52 C51 P6 117.5(8) . .
C17 C16 C15 111.9(9) . .
C7 C8 C9 113.8(9) . .
C6 C5 P5 109.7(7) . .
C4 C3 P3 108.9(7) . .
C3 C4 P4 112.6(7) . .
C28 C27 P3 116.8(8) . .
C5 C6 P6 111.8(7) . .
C33 C32 C31 111.5(11) . .
C38 C37 C36 115.3(10) . .
C36 C35 P4 114.9(7) . .
C43 C44 C45 111.7(10) . .
C35 C36 C37 113.8(9) . .
C10 C9 C8 115.0(9) . .
C18 C17 C16 114.1(9) . .
C40 C39 P5 115.7(8) . .
C48 C47 P6 116.3(9) . .
O8 C38 C37 111.5(10) . .
O3 C10 C9 110.3(9) . .
O2 C18 C17 111.3(11) . .
C24 C23 P3 117.6(9) . .
C41 C40 C39 113.0(10) . .
C32 C33 C34 110.2(12) . .
C30 C29 C28 114.2(14) . .
C51 C52 C53 110.9(13) . .
C51 C52 C53A 107.9(12) . .
C53 C52 C53A 22.6(12) . .
C21 C20 C19 110.6(10) . .
C23 C24 C25 111.8(11) . .
C22 C21 C20 116.9(12) . .
C46 C45 C44 115.6(13) . .
C47 C48 C49 110.5(13) . .
C47 C48 C49A 110.7(14) . .
C49 C48 C49A 14(2) . .
C26 C25 C24 115.8(13) . .
O6 C26 C25 111.2(12) . .
O1 C22 C21 110.1(14) . .
C54 C53 C52 104.7(17) . .
O9 C46 C45 111.6(15) . .
O5A C30 C29 118.7(15) . .
O5 C30 C29 107.6(16) . .
O5 C30 O5A 114(2) . .
C33 C34 O7 103.4(13) . .
O7A C34 C33 113.4(16) . .
O7A C34 O7 113.6(17) . .
C50 C49 C48 108.3(18) . .
O11 C54 C53 109(2) . .
O10A C42A C41 103.1(16) . .
Mo11 Cl8 Mo12 63.64(8) 2_456 .
Mo11 Cl8 Mo10 63.55(7) 2_456 2_456
Mo10 Cl8 Mo12 63.62(7) 2_456 .
Mo11 Cl23 Mo12 63.71(8) . .
Mo11 Cl23 Mo10 63.43(7) . .
Mo12 Cl23 Mo10 63.23(7) . .
Mo12 Cl19 Mo11 63.84(8) 2_456 2_456
Mo12 Cl19 Mo10 63.74(7) 2_456 .
Mo10 Cl19 Mo11 63.85(7) . 2_456
Mo11 Cl21 Mo12 63.64(8) 2_456 .
Mo11 Cl21 Mo10 63.83(8) 2_456 .
Mo10 Cl21 Mo12 63.46(8) . .
C54A C53A C52 110.1(19) . .
C53A C54A O11A 104.0(17) . .
C40 C41 C42A 112.6(15) . .
C40 C41 C42 106.3(12) . .
C42 C41 C42A 27.2(11) . .
O10 C42 C41 106.7(14) . .
O12 C50 C49 113(2) . .
C12 C11 P2 115.9(10) . .
C12A C11 P2 126.9(10) . .
C12A C11 C12 92.5(15) . .
C11 C12 C13 89.8(9) . .
C11 C12A C13A 107.4(15) . .
C12 C13 C14 114.00(11) . .
C14 C13A C12A 111(2) . .
C13 C14 O4 110.3(11) . .
C13A C14 C13 39.3(14) . .
C13A C14 O4 113.0(16) . .
C49A C50A O12A 121(2) . .
C48 C49A C50A 106.3(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.7719(10) .
Mo1 Mo3 2.7830(11) .
Mo1 S2 2.332(2) .
Mo1 P1 2.550(2) .
Mo1 Cl1 2.484(2) .
Mo1 S4 2.285(2) .
Mo1 P2 2.600(3) .
Mo1 S1 2.356(2) .
Mo2 Mo3 2.7958(11) .
Mo2 S2 2.282(2) .
Mo2 S3 2.328(2) .
Mo2 Cl2 2.496(2) .
Mo2 S1 2.358(2) .
Mo2 P3 2.619(3) .
Mo2 P4 2.550(2) .
Mo9 Mo5 2.5995(12) .
Mo9 Mo4 2.6046(12) .
Mo9 Mo7 2.6098(13) .
Mo9 Mo8 2.6058(13) .
Mo9 Cl16 2.471(3) .
Mo9 Cl14 2.466(3) .
Mo9 Cl12 2.474(3) .
Mo9 Cl15 2.477(3) .
Mo9 Cl5 2.453(3) .
Mo5 Mo4 2.6059(11) .
Mo5 Mo8 2.6056(12) .
Mo5 Mo6 2.6063(13) .
Mo5 Cl10 2.481(3) .
Mo5 Cl14 2.471(3) .
Mo5 Cl12 2.470(2) .
Mo5 Cl11 2.471(3) .
Mo5 Cl13 2.419(3) .
Mo4 Mo7 2.5986(12) .
Mo4 Mo6 2.6029(11) .
Mo4 Cl10 2.476(3) .
Mo4 Cl16 2.477(3) .
Mo4 Cl12 2.461(3) .
Mo4 Cl9 2.477(3) .
Mo4 Cl4 2.423(3) .
Mo3 S3 2.273(2) .
Mo3 Cl3 2.503(2) .
Mo3 P6 2.539(3) .
Mo3 S4 2.320(2) .
Mo3 S1 2.376(3) .
Mo3 P5 2.605(3) .
Mo7 Mo8 2.6099(12) .
Mo7 Mo6 2.6089(13) .
Mo7 Cl16 2.482(3) .
Mo7 Cl9 2.481(3) .
Mo7 Cl15 2.470(3) .
Mo7 Cl18 2.475(3) .
Mo7 Cl17 2.428(3) .
Mo8 Mo6 2.6106(13) .
Mo8 Cl14 2.484(3) .
Mo8 Cl11 2.461(3) .
Mo8 Cl15 2.473(3) .
Mo8 Cl18 2.475(3) .
Mo8 Cl6 2.437(3) .
Mo6 Cl10 2.465(3) .
Mo6 Cl11 2.478(3) .
Mo6 Cl9 2.480(3) .
Mo6 Cl18 2.468(3) .
Mo6 Cl7 2.437(3) .
Mo11 Mo12 2.6026(12) 2_456
Mo11 Mo12 2.6072(13) .
Mo11 Mo10 2.6091(13) 2_456
Mo11 Mo10 2.5981(13) .
Mo11 Cl8 2.465(3) 2_456
Mo11 Cl23 2.463(3) .
Mo11 Cl19 2.467(3) 2_456
Mo11 Cl24 2.426(3) .
Mo11 Cl21 2.466(3) 2_456
Mo12 Mo11 2.6026(12) 2_456
Mo12 Mo10 2.5976(14) .
Mo12 Mo10 2.6031(14) 2_456
Mo12 Cl8 2.471(3) .
Mo12 Cl23 2.477(3) .
Mo12 Cl19 2.463(3) 2_456
Mo12 Cl21 2.470(3) .
Mo12 Cl22 2.428(3) .
Mo10 Mo11 2.6090(13) 2_456
Mo10 Mo12 2.6031(14) 2_456
Mo10 Cl8 2.468(3) 2_456
Mo10 Cl23 2.479(3) .
Mo10 Cl19 2.467(3) .
Mo10 Cl21 2.469(3) .
Mo10 Cl20 2.426(4) .
P1 C1 1.844(10) .
P1 C15 1.830(10) .
P1 C19 1.837(10) .
P6 C51 1.843(10) .
P6 C6 1.835(11) .
P6 C47 1.817(12) .
P2 C2 1.829(9) .
P2 C7 1.839(10) .
P2 C11 1.789(12) .
P3 C3 1.843(10) .
P3 C27 1.851(11) .
P3 C23 1.820(12) .
P4 C31 1.838(10) .
P4 C4 1.859(10) .
P4 C35 1.829(11) .
P5 C43 1.836(10) .
P5 C5 1.853(10) .
P5 C39 1.820(11) .
C2 C1 1.515(14) .
C15 C16 1.536(14) .
C31 C32 1.522(14) .
C43 C44 1.494(14) .
C28 C27 1.539(16) .
C28 C29 1.540(18) .
C19 C20 1.554(15) .
C7 C8 1.507(14) .
C51 C52 1.542(10) .
C16 C17 1.522(15) .
C8 C9 1.506(15) .
C5 C6 1.533(15) .
C3 C4 1.536(14) .
C32 C33 1.466(17) .
C37 C36 1.520(15) .
C37 C38 1.471(16) .
C35 C36 1.510(15) .
C44 C45 1.574(18) .
O8 C38 1.465(14) .
O3 C10 1.443(13) .
C9 C10 1.497(15) .
C17 C18 1.506(17) .
C39 C40 1.521(17) .
C47 C48 1.528(18) .
O2 C18 1.444(15) .
C23 C24 1.494(18) .
C40 C41 1.499(17) .
C33 C34 1.62(2) .
C29 C30 1.50(2) .
C52 C53 1.542(10) .
C52 C53A 1.542(10) .
C20 C21 1.491(17) .
C24 C25 1.544(18) .
C21 C22 1.476(18) .
C45 C46 1.50(2) .
C48 C49 1.543(19) .
C48 C49A 1.569(19) .
C25 C26 1.54(2) .
C26 O6 1.465(17) .
C22 O1 1.43(2) .
C53 C54 1.542(10) .
C46 O9 1.43(2) .
O5A C30 1.46(3) .
C30 O5 1.31(3) .
C34 O7 1.70(3) .
C34 O7A 1.52(3) .
C49 C50 1.530(19) .
C54 O11 1.531(19) .
C42A C41 1.5500(10) .
C42A O10A 1.5499(10) .
Cl8 Mo11 2.466(3) 2_456
Cl8 Mo10 2.468(3) 2_456
Cl19 Mo11 2.467(3) 2_456
Cl19 Mo12 2.463(3) 2_456
Cl21 Mo11 2.466(3) 2_456
C53A C54A 1.542(10) .
C54A O11A 1.593(18) .
C41 C42 1.5499(11) .
C42 O10 1.5499(10) .
C50 O12 1.509(18) .
C11 C12 1.5498(11) .
C11 C12A 1.5497(10) .
C12 C13 1.5499(10) .
C12A C13A 1.5500(11) .
C13 C14 1.5500(10) .
C13A C14 1.50(2) .
C14 O4 1.62(2) .
O12A C50A 1.598(19) .
C50A C49A 1.582(19) .
