#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:33:00 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551652.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_1551652
loop_
_publ_author_name
'MORIWAKI, Kazuhiro'
'YOSHIDA, Ryouichi'
'AKASHI, Haruo'
_publ_section_title
;
 Synthesis and Crystal Structure of a Sulfur-bridged Incomplete
 Cubane-type Molybdenum Cluster with a Tris(pyrazolyl)methanesulfonate
 Ligand
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              11
_journal_paper_doi               10.2116/xraystruct.30.11
_journal_volume                  30
_journal_year                    2014
_chemical_formula_moiety         'C45 H46 Cl12 Mo6 N24 O13 S12'
_chemical_formula_sum            'C45 H46 Cl12 Mo6 N24 O13 S12'
_chemical_formula_weight         2516.81
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 132.942(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.509(7)
_cell_length_b                   29.273(6)
_cell_length_c                   16.490(5)
_cell_measurement_reflns_used    6158
_cell_measurement_temperature    93
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      3.25
_cell_volume                     8661(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16204
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4944.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0286P)²+183.6587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                6688
_reflns_number_total             7991
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            30_11_1.txt
_cod_data_source_block           120730b
_cod_database_code               1551652
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
Mo1 Mo 0.19212(3) 0.02207(2) 0.80150(5) 0.01620(16) Uani 1.0 8 d .
Mo2 Mo 0.12303(4) 0.10209(2) 0.68194(5) 0.01987(16) Uani 1.0 8 d .
Mo3 Mo 0.05199(3) 0.04711(2) 0.72215(5) 0.01658(16) Uani 1.0 8 d .
Cl1 Cl -0.07167(10) 0.00583(7) 0.61616(16) 0.0261(5) Uani 1.0 8 d .
Cl2 Cl 0.1947(2) 0.21378(12) 0.9391(4) 0.0869(12) Uani 1.0 8 d .
Cl3 Cl 0.37831(16) 0.21590(10) 0.6964(3) 0.0625(8) Uani 1.0 8 d .
Cl4 Cl 0.27884(13) 0.13963(9) 0.6306(3) 0.0496(7) Uani 1.0 8 d .
Cl5 Cl 0.4793(3) -0.13424(16) 0.8566(5) 0.0600(17) Uani 0.5000 8 d .
Cl6 Cl 0.3464(3) -0.1160(2) 0.6269(4) 0.0503(14) Uani 0.5000 8 d .
Cl7 Cl 0.1881(19) 0.1265(7) 0.350(3) 0.070(9) Uani 0.2500 8 d .
Cl8 Cl 0.0876(10) 0.1728(9) 0.1366(14) 0.104(7) Uani 0.2500 8 d .
Cl9 Cl 0.168(2) 0.1295(11) 0.314(3) 0.090(13) Uani 0.2500 8 d .
Cl10 Cl 0.0708(7) 0.1996(5) 0.1288(14) 0.072(5) Uani 0.2500 8 d .
S1 S 0.16407(10) 0.08651(6) 0.85554(14) 0.0162(4) Uani 1.0 8 d .
S2 S 0.09050(10) -0.02225(7) 0.70853(17) 0.0240(5) Uani 1.0 8 d .
S3 S 0.17816(11) 0.04886(8) 0.65815(16) 0.0278(5) Uani 1.0 8 d .
S4 S 0.00395(10) 0.07368(8) 0.55485(15) 0.0261(5) Uani 1.0 8 d .
S5 S 0.38138(10) 0.01880(7) 0.97023(15) 0.0195(4) Uani 1.0 8 d .
S6 S 0.1494(2) 0.27144(13) 0.6029(5) 0.0874(15) Uani 1.0 8 d .
O1 O 0.0000 0.0836(2) 0.7500 0.0195(16) Uani 1.0 4 d .
O2 O 0.3114(3) 0.04454(17) 0.9113(5) 0.0212(12) Uani 1.0 8 d .
O3 O 0.3997(3) 0.0123(2) 0.9048(5) 0.0318(14) Uani 1.0 8 d .
O4 O 0.4394(3) 0.03360(19) 1.0816(5) 0.0292(14) Uani 1.0 8 d .
O5 O 0.0742(5) 0.2812(4) 0.5001(10) 0.115(5) Uani 1.0 8 d .
O6 O 0.2036(5) 0.2665(3) 0.5933(8) 0.082(4) Uani 1.0 8 d .
O7 O 0.1738(7) 0.2953(3) 0.6986(13) 0.113(5) Uani 1.0 8 d .
N1 N 0.2554(4) -0.0080(2) 0.9686(5) 0.0190(14) Uani 1.0 8 d .
N2 N 0.3210(4) -0.0324(2) 1.0269(6) 0.0220(15) Uani 1.0 8 d .
N3 N 0.2381(4) -0.0381(3) 0.7860(5) 0.0221(15) Uani 1.0 8 d .
N4 N 0.3025(4) -0.0597(3) 0.8720(6) 0.0265(16) Uani 1.0 8 d .
N5 N 0.4180(4) -0.0679(3) 1.0533(6) 0.0252(15) Uani 1.0 8 d .
N6 N 0.4077(4) -0.1102(3) 1.0789(7) 0.0328(17) Uani 1.0 8 d .
N7 N 0.2175(4) 0.1517(2) 0.7717(6) 0.0240(15) Uani 1.0 8 d .
N8 N 0.2128(4) 0.1939(3) 0.7336(7) 0.0322(17) Uani 1.0 8 d .
N9 N 0.1004(4) 0.1364(3) 0.5419(6) 0.0341(18) Uani 1.0 8 d .
N10 N 0.1128(5) 0.1817(4) 0.5399(8) 0.051(3) Uani 1.0 8 d .
N11 N 0.0725(4) 0.1689(3) 0.6686(6) 0.0292(17) Uani 1.0 8 d .
N12 N 0.0871(5) 0.2097(3) 0.6464(8) 0.041(2) Uani 1.0 8 d .
C1 C 0.2526(5) 0.0020(3) 1.0447(7) 0.0252(18) Uani 1.0 8 d .
C2 C 0.3142(5) -0.0147(3) 1.1485(7) 0.030(2) Uani 1.0 8 d .
C3 C 0.3574(5) -0.0360(3) 1.1356(7) 0.0293(19) Uani 1.0 8 d .
C4 C 0.2097(5) -0.0621(3) 0.6962(8) 0.034(3) Uani 1.0 8 d .
C5 C 0.2565(5) -0.0988(4) 0.7235(9) 0.048(3) Uani 1.0 8 d .
C6 C 0.3152(5) -0.0958(3) 0.8343(9) 0.040(3) Uani 1.0 8 d .
C7 C 0.4839(5) -0.0656(3) 1.0783(7) 0.030(2) Uani 1.0 8 d .
C8 C 0.5181(5) -0.1067(3) 1.1253(7) 0.032(2) Uani 1.0 8 d .
C9 C 0.4698(5) -0.1322(3) 1.1262(7) 0.032(2) Uani 1.0 8 d .
C10 C 0.3543(4) -0.0387(3) 0.9803(7) 0.0220(17) Uani 1.0 8 d .
C11 C 0.2879(5) 0.1478(3) 0.8669(7) 0.0286(19) Uani 1.0 8 d .
C12 C 0.3275(6) 0.1872(4) 0.8889(8) 0.041(3) Uani 1.0 8 d .
C13 C 0.2784(6) 0.2159(4) 0.8034(9) 0.045(3) Uani 1.0 8 d .
C14 C 0.0781(5) 0.1176(5) 0.4489(8) 0.056(4) Uani 1.0 8 d .
C15 C 0.0770(7) 0.1504(7) 0.3872(11) 0.090(6) Uani 1.0 8 d .
C16 C 0.0988(6) 0.1910(6) 0.4455(11) 0.080(6) Uani 1.0 8 d .
C17 C 0.0183(5) 0.1776(3) 0.6666(8) 0.037(3) Uani 1.0 8 d .
C18 C -0.0021(6) 0.2233(4) 0.6423(11) 0.054(4) Uani 1.0 8 d .
C19 C 0.0429(7) 0.2427(4) 0.6314(12) 0.066(4) Uani 1.0 8 d .
C20 C 0.1406(6) 0.2104(4) 0.6327(10) 0.047(3) Uani 1.0 8 d .
C21 C 0.2859(16) 0.2283(9) 1.057(3) 0.080(9) Uani 0.5000 8 d .
C22 C 0.3014(6) 0.1827(4) 0.5830(10) 0.054(3) Uani 1.0 8 d .
C23 C 0.4238(10) -0.0954(7) 0.7539(13) 0.039(5) Uani 0.5000 8 d .
C24 C 0.167(3) 0.1733(13) 0.266(5) 0.066(17) Uani 0.2500 8 d .
C25 C 0.136(4) 0.1579(18) 0.180(7) 0.09(3) Uani 0.2500 8 d .
H1 H 0.2133 0.0186 1.0296 0.0302 Uiso 1.0 8 calc R
H2 H 0.3241 -0.0119 1.2149 0.0360 Uiso 1.0 8 calc R
H3 H 0.4040 -0.0505 1.1919 0.0352 Uiso 1.0 8 calc R
H4 H 0.1640 -0.0552 0.6235 0.0411 Uiso 1.0 8 calc R
H5 H 0.2487 -0.1210 0.6745 0.0572 Uiso 1.0 8 calc R
H6 H 0.3575 -0.1153 0.8779 0.0479 Uiso 1.0 8 calc R
H7 H 0.5020 -0.0406 1.0657 0.0356 Uiso 1.0 8 calc R
H8 H 0.5650 -0.1161 1.1519 0.0379 Uiso 1.0 8 calc R
H9 H 0.4809 -0.1619 1.1573 0.0386 Uiso 1.0 8 calc R
H11 H 0.3083 0.1217 0.9135 0.0343 Uiso 1.0 8 calc R
H12 H 0.3787 0.1928 0.9514 0.0493 Uiso 1.0 8 calc R
H13 H 0.2884 0.2459 0.7944 0.0545 Uiso 1.0 8 calc R
H14 H 0.0650 0.0864 0.4285 0.0676 Uiso 1.0 8 calc R
H15 H 0.0640 0.1460 0.3188 0.1075 Uiso 1.0 8 calc R
H16 H 0.1031 0.2199 0.4241 0.0963 Uiso 1.0 8 calc R
H17 H -0.0034 0.1556 0.6798 0.0439 Uiso 1.0 8 calc R
H18 H -0.0399 0.2380 0.6348 0.0647 Uiso 1.0 8 calc R
H19 H 0.0431 0.2740 0.6160 0.0796 Uiso 1.0 8 calc R
H22A H 0.2577 0.2028 0.5303 0.0642 Uiso 1.0 8 calc R
H22B H 0.3143 0.1686 0.5433 0.0642 Uiso 1.0 8 calc R
H23A H 0.4543 -0.0786 0.7447 0.0462 Uiso 0.5000 8 calc R
H23B H 0.4072 -0.0730 0.7783 0.0462 Uiso 0.5000 8 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Mo2 Mo1 Mo3 59.26(3) yes . .
Mo2 Mo1 S1 53.44(6) yes . .
Mo2 Mo1 S2 98.43(6) yes . .
Mo2 Mo1 S3 52.12(8) yes . .
Mo2 Mo1 O2 98.90(13) yes . .
Mo2 Mo1 N1 142.0(2) yes . .
Mo2 Mo1 N3 135.0(3) yes . .
Mo3 Mo1 S1 52.78(5) yes . .
Mo3 Mo1 S2 52.98(7) yes . .
Mo3 Mo1 S3 98.88(7) yes . .
Mo3 Mo1 O2 143.55(17) yes . .
Mo3 Mo1 N1 106.2(3) yes . .
Mo3 Mo1 N3 135.60(17) yes . .
S1 Mo1 S2 104.17(10) yes . .
S1 Mo1 S3 103.74(9) yes . .
S1 Mo1 O2 90.89(18) yes . .
S1 Mo1 N1 89.2(3) yes . .
S1 Mo1 N3 168.79(15) yes . .
S2 Mo1 S3 100.22(10) yes . .
S2 Mo1 O2 161.70(14) yes . .
S2 Mo1 N1 97.44(19) yes . .
S2 Mo1 N3 82.84(19) yes . .
S3 Mo1 O2 85.9(2) yes . .
S3 Mo1 N1 154.7(3) yes . .
S3 Mo1 N3 83.2(3) yes . .
O2 Mo1 N1 72.1(3) yes . .
O2 Mo1 N3 80.8(3) yes . .
N1 Mo1 N3 81.2(3) yes . .
Mo1 Mo2 Mo3 61.11(4) yes . .
Mo1 Mo2 S1 54.63(6) yes . .
Mo1 Mo2 S3 52.75(8) yes . .
Mo1 Mo2 S4 97.11(7) yes . .
Mo1 Mo2 N7 102.86(15) yes . .
Mo1 Mo2 N9 136.2(3) yes . .
Mo1 Mo2 N11 146.6(3) yes . .
Mo3 Mo2 S1 53.82(6) yes . .
Mo3 Mo2 S3 100.87(8) yes . .
Mo3 Mo2 S4 52.47(8) yes . .
Mo3 Mo2 N7 139.3(3) yes . .
Mo3 Mo2 N9 139.73(18) yes . .
Mo3 Mo2 N11 97.8(3) yes . .
S1 Mo2 S3 105.51(9) yes . .
S1 Mo2 S4 105.39(10) yes . .
S1 Mo2 N7 85.9(3) yes . .
S1 Mo2 N9 163.0(2) yes . .
S1 Mo2 N11 92.2(3) yes . .
S3 Mo2 S4 97.48(9) yes . .
S3 Mo2 N7 95.2(3) yes . .
S3 Mo2 N9 83.5(3) yes . .
S3 Mo2 N11 159.6(4) yes . .
S4 Mo2 N7 160.01(16) yes . .
S4 Mo2 N9 87.3(2) yes . .
S4 Mo2 N11 87.30(18) yes . .
N7 Mo2 N9 78.9(3) yes . .
N7 Mo2 N11 75.6(3) yes . .
N9 Mo2 N11 76.9(4) yes . .
Mo1 Mo3 Mo2 59.63(3) yes . .
Mo1 Mo3 Mo3 144.43(4) yes . 2_556
Mo1 Mo3 Cl1 134.46(7) yes . .
Mo1 Mo3 Cl1 94.89(6) yes . 2_556
Mo1 Mo3 S1 54.01(7) yes . .
Mo1 Mo3 S2 50.75(6) yes . .
Mo1 Mo3 S4 96.45(8) yes . .
Mo1 Mo3 O1 145.34(7) yes . .
Mo2 Mo3 Mo3 144.37(4) yes . 2_556
Mo2 Mo3 Cl1 139.62(7) yes . .
Mo2 Mo3 Cl1 142.47(5) yes . 2_556
Mo2 Mo3 S1 53.89(7) yes . .
Mo2 Mo3 S2 97.03(9) yes . .
Mo2 Mo3 S4 53.14(6) yes . .
Mo2 Mo3 O1 111.01(15) yes . .
Mo3 Mo3 Cl1 52.92(8) yes 2_556 .
Mo3 Mo3 Cl1 49.92(6) yes 2_556 2_556
Mo3 Mo3 S1 112.28(9) yes 2_556 .
Mo3 Mo3 S2 118.59(9) yes 2_556 .
Mo3 Mo3 S4 119.06(8) yes 2_556 .
Mo3 Mo3 O1 33.36(15) yes 2_556 .
Cl1 Mo3 Cl1 77.89(8) yes . 2_556
Cl1 Mo3 S1 164.74(11) yes . .
Cl1 Mo3 S2 83.71(8) yes . .
Cl1 Mo3 S4 86.51(9) yes . .
Cl1 Mo3 O1 75.96(13) yes . .
Cl1 Mo3 S1 89.23(8) yes 2_556 .
Cl1 Mo3 S2 83.74(10) yes 2_556 .
Cl1 Mo3 S4 164.40(8) yes 2_556 .
Cl1 Mo3 O1 73.29(13) yes 2_556 .
S1 Mo3 S2 103.20(8) yes . .
S1 Mo3 S4 106.11(9) yes . .
S1 Mo3 O1 92.63(12) yes . .
S2 Mo3 S4 95.20(10) yes . .
S2 Mo3 O1 151.92(17) yes . .
S4 Mo3 O1 102.58(11) yes . .
Mo3 Cl1 Mo3 77.16(6) yes . 2_556
C21 Cl2 C21 67.3(11) yes . 7_557
Cl9 Cl8 C24 36(2) yes . .
Cl9 Cl8 C25 47(8) yes . .
C24 Cl8 C25 43(7) yes . .
Cl8 Cl9 C24 39.6(18) yes . .
Cl8 Cl9 C25 21(4) yes . .
C24 Cl9 C25 36(3) yes . .
C24 Cl10 C25 35(4) yes . .
Mo1 S1 Mo2 71.93(8) yes . .
Mo1 S1 Mo3 73.20(6) yes . .
Mo2 S1 Mo3 72.29(6) yes . .
Mo1 S2 Mo3 76.27(7) yes . .
Mo1 S3 Mo2 75.13(11) yes . .
Mo2 S4 Mo3 74.39(6) yes . .
O2 S5 O3 113.0(4) yes . .
O2 S5 O4 112.7(4) yes . .
O2 S5 C10 101.3(4) yes . .
O3 S5 O4 117.4(5) yes . .
O3 S5 C10 105.1(5) yes . .
O4 S5 C10 105.3(4) yes . .
O5 S6 O6 115.0(10) yes . .
O5 S6 O7 116.0(9) yes . .
O5 S6 C20 102.1(6) yes . .
O6 S6 O7 116.3(8) yes . .
O6 S6 C20 102.1(7) yes . .
O7 S6 C20 102.1(9) yes . .
Mo3 O1 Mo3 113.3(3) yes . 2_556
Mo1 O2 S5 132.1(3) yes . .
Mo1 N1 N2 124.3(8) yes . .
Mo1 N1 C1 129.7(6) yes . .
N2 N1 C1 103.9(7) yes . .
N1 N2 C3 111.3(10) yes . .
N1 N2 C10 120.0(8) yes . .
C3 N2 C10 125.7(8) yes . .
Mo1 N3 N4 125.0(6) yes . .
Mo1 N3 C4 129.1(5) yes . .
N4 N3 C4 105.8(8) yes . .
N3 N4 C6 110.3(7) yes . .
N3 N4 C10 120.6(7) yes . .
C6 N4 C10 127.7(7) yes . .
N6 N5 C7 112.1(8) yes . .
N6 N5 C10 118.0(8) yes . .
C7 N5 C10 127.5(9) yes . .
N5 N6 C9 103.9(10) yes . .
Mo2 N7 N8 124.3(4) yes . .
Mo2 N7 C11 130.8(6) yes . .
N8 N7 C11 104.9(7) yes . .
N7 N8 C13 111.4(7) yes . .
N7 N8 C20 119.1(8) yes . .
C13 N8 C20 129.3(9) yes . .
Mo2 N9 N10 124.3(8) yes . .
Mo2 N9 C14 128.5(8) yes . .
N10 N9 C14 107.0(11) yes . .
N9 N10 C16 109.3(11) yes . .
N9 N10 C20 119.4(12) yes . .
C16 N10 C20 131.2(12) yes . .
Mo2 N11 N12 124.1(9) yes . .
Mo2 N11 C17 130.0(7) yes . .
N12 N11 C17 105.4(8) yes . .
N11 N12 C19 110.7(13) yes . .
N11 N12 C20 118.4(9) yes . .
C19 N12 C20 130.6(12) yes . .
N1 C1 C2 111.9(10) yes . .
C1 C2 C3 106.0(11) yes . .
N2 C3 C2 106.8(7) yes . .
N3 C4 C5 110.7(7) yes . .
C4 C5 C6 105.5(11) yes . .
N4 C6 C5 107.6(9) yes . .
N5 C7 C8 105.6(10) yes . .
C7 C8 C9 106.2(10) yes . .
N6 C9 C8 112.1(9) yes . .
S5 C10 N2 107.1(6) yes . .
S5 C10 N4 110.0(7) yes . .
S5 C10 N5 111.4(7) yes . .
N2 C10 N4 111.5(8) yes . .
N2 C10 N5 108.1(9) yes . .
N4 C10 N5 108.7(8) yes . .
N7 C11 C12 110.7(8) yes . .
C11 C12 C13 106.1(8) yes . .
N8 C13 C12 106.9(10) yes . .
N9 C14 C15 110.1(13) yes . .
C14 C15 C16 106.3(16) yes . .
N10 C16 C15 107.3(16) yes . .
N11 C17 C18 110.3(13) yes . .
C17 C18 C19 106.1(14) yes . .
N12 C19 C18 107.4(11) yes . .
S6 C20 N8 110.1(7) yes . .
S6 C20 N10 109.0(11) yes . .
S6 C20 N12 108.8(8) yes . .
N8 C20 N10 110.2(10) yes . .
N8 C20 N12 109.6(12) yes . .
N10 C20 N12 109.1(9) yes . .
Cl2 C21 Cl2 112.7(13) yes . 7_557
Cl2 C21 C21 56.6(10) yes . 7_557
Cl2 C21 C21 56.1(11) yes 7_557 7_557
Cl3 C22 Cl4 110.5(8) yes . .
Cl5 C23 Cl6 116.9(12) yes . .
Cl7 C24 Cl8 118(3) yes . .
Cl7 C24 Cl9 13.3(15) yes . .
Cl7 C24 Cl10 132(4) yes . .
Cl7 C24 C25 105(5) yes . .
Cl8 C24 Cl9 105(3) yes . .
Cl8 C24 Cl10 24.7(12) yes . .
Cl8 C24 C25 36(5) yes . .
Cl9 C24 Cl10 120(4) yes . .
Cl9 C24 C25 94(5) yes . .
Cl10 C24 C25 58(4) yes . .
Cl8 C25 Cl9 112(11) yes . .
Cl8 C25 Cl10 20(3) yes . .
Cl8 C25 C24 101(10) yes . .
Cl9 C25 Cl10 113(8) yes . .
Cl9 C25 C24 50(5) yes . .
Cl10 C25 C24 87(6) yes . .
N1 C1 H1 124.048 no . .
C2 C1 H1 124.059 no . .
C1 C2 H2 126.981 no . .
C3 C2 H2 126.997 no . .
N2 C3 H3 126.567 no . .
C2 C3 H3 126.600 no . .
N3 C4 H4 124.632 no . .
C5 C4 H4 124.661 no . .
C4 C5 H5 127.248 no . .
C6 C5 H5 127.248 no . .
N4 C6 H6 126.204 no . .
C5 C6 H6 126.192 no . .
N5 C7 H7 127.187 no . .
C8 C7 H7 127.188 no . .
C7 C8 H8 126.934 no . .
C9 C8 H8 126.907 no . .
N6 C9 H9 123.933 no . .
C8 C9 H9 123.948 no . .
N7 C11 H11 124.679 no . .
C12 C11 H11 124.671 no . .
C11 C12 H12 126.964 no . .
C13 C12 H12 126.970 no . .
N8 C13 H13 126.532 no . .
C12 C13 H13 126.528 no . .
N9 C14 H14 124.947 no . .
C15 C14 H14 124.939 no . .
C14 C15 H15 126.870 no . .
C16 C15 H15 126.877 no . .
N10 C16 H16 126.352 no . .
C15 C16 H16 126.354 no . .
N11 C17 H17 124.841 no . .
C18 C17 H17 124.841 no . .
C17 C18 H18 126.941 no . .
C19 C18 H18 126.959 no . .
N12 C19 H19 126.294 no . .
C18 C19 H19 126.280 no . .
Cl3 C22 H22A 109.546 no . .
Cl3 C22 H22B 109.546 no . .
Cl4 C22 H22A 109.539 no . .
Cl4 C22 H22B 109.534 no . .
H22A C22 H22B 108.096 no . .
Cl5 C23 H23A 108.077 no . .
Cl5 C23 H23B 108.074 no . .
Cl6 C23 H23A 108.086 no . .
Cl6 C23 H23B 108.074 no . .
H23A C23 H23B 107.297 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mo1 Mo2 2.7736(9) yes .
Mo1 Mo3 2.8146(14) yes .
Mo1 S1 2.379(3) yes .
Mo1 S2 2.244(3) yes .
Mo1 S3 2.284(4) yes .
Mo1 O2 2.246(6) yes .
Mo1 N1 2.226(7) yes .
Mo1 N3 2.199(8) yes .
Mo2 Mo3 2.7631(14) yes .
Mo2 S1 2.343(3) yes .
Mo2 S3 2.265(3) yes .
Mo2 S4 2.295(2) yes .
Mo2 N7 2.233(7) yes .
Mo2 N9 2.213(10) yes .
Mo2 N11 2.244(8) yes .
Mo3 Mo3 3.2446(16) yes 2_556
Mo3 Cl1 2.546(3) yes .
Mo3 Cl1 2.655(3) yes 2_556
Mo3 S1 2.3413(18) yes .
Mo3 S2 2.314(3) yes .
Mo3 S4 2.275(3) yes .
Mo3 O1 1.942(4) yes .
Cl2 C21 1.74(3) yes .
Cl2 C21 1.75(3) yes 7_557
Cl3 C22 1.786(10) yes .
Cl4 C22 1.761(16) yes .
Cl5 C23 1.695(17) yes .
Cl6 C23 1.713(15) yes .
Cl7 C24 1.76(7) yes .
Cl8 Cl9 2.49(4) yes .
Cl8 C24 1.64(5) yes .
Cl8 C25 0.98(8) yes .
Cl9 C24 1.50(7) yes .
Cl9 C25 1.95(12) yes .
Cl10 C24 2.00(4) yes .
Cl10 C25 1.71(8) yes .
S5 O2 1.477(6) yes .
S5 O3 1.435(11) yes .
S5 O4 1.422(5) yes .
S5 C10 1.856(9) yes .
S6 O5 1.446(9) yes .
S6 O6 1.449(16) yes .
S6 O7 1.43(2) yes .
S6 C20 1.903(13) yes .
N1 N2 1.384(10) yes .
N1 C1 1.334(17) yes .
N2 C3 1.357(13) yes .
N2 C10 1.465(18) yes .
N3 N4 1.361(8) yes .
N3 C4 1.328(13) yes .
N4 C6 1.365(16) yes .
N4 C10 1.445(10) yes .
N5 N6 1.386(12) yes .
N5 C7 1.369(16) yes .
N5 C10 1.435(10) yes .
N6 C9 1.314(13) yes .
N7 N8 1.355(11) yes .
N7 C11 1.329(9) yes .
N8 C13 1.342(12) yes .
N8 C20 1.457(11) yes .
N9 N10 1.369(13) yes .
N9 C14 1.346(16) yes .
N10 C16 1.37(3) yes .
N10 C20 1.446(18) yes .
N11 N12 1.365(13) yes .
N11 C17 1.331(19) yes .
N12 C19 1.344(18) yes .
N12 C20 1.47(3) yes .
C1 C2 1.388(10) yes .
C2 C3 1.364(19) yes .
C4 C5 1.404(15) yes .
C5 C6 1.355(13) yes .
C7 C8 1.365(12) yes .
C8 C9 1.407(18) yes .
C11 C12 1.385(15) yes .
C12 C13 1.353(13) yes .
C14 C15 1.39(3) yes .
C15 C16 1.39(3) yes .
C17 C18 1.390(13) yes .
C18 C19 1.36(3) yes .
C21 C21 1.94(4) yes 7_557
C24 C25 1.14(11) yes .
C1 H1 0.950 no .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C22 H22A 0.990 no .
C22 H22B 0.990 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
