#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:54:43 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571980.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_1571980
loop_
_publ_author_name
'Soldatova, Natalia S.'
'Radzhabov, Amirbek D.'
'Ivanov, Daniil M.'
'Burguera, Sergi'
'Frontera, Antonio'
'Abramov, Pavel A.'
'Postnikov, Pavel S.'
'Kukushkin, Vadim Yu'
_publ_section_title
;
 Key-to-lock halogen bond-based tetragonal pyramidal association of
 iodonium cations with the lacune rims of beta-octamolybdate.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              12459
_journal_page_last               12472
_journal_paper_doi               10.1039/d4sc01695e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '4(C12 H10 I), 2(C2 H6 O S), 2(Mo4 O13)'
_chemical_formula_sum            'C52 H52 I4 Mo8 O28 S2'
_chemical_formula_weight         2464.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-02-21 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.4640(10)
_cell_angle_beta                 98.6000(10)
_cell_angle_gamma                115.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0495(3)
_cell_length_b                   14.4726(3)
_cell_length_c                   20.8666(5)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5971
_cell_measurement_theta_min      2.2755
_cell_volume                     3387.69(14)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54964
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.597
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.550
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         18461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+5.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15472
_reflns_number_total             18461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01695e2.cif
_cod_data_source_block           Ph_DMSO
_cod_depositor_comments
'Adding full bibliography for 1571977--1571981.cif.'
_cod_database_code               1571980
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.797
_shelx_estimated_absorpt_t_min   0.630
_olex2_refinement_description
;
1. Others
 Fixed Sof: S2S(0.3) O3S(0.3) C4S(0.3) H4SA(0.3) H4SB(0.3) H4SC(0.3) C3S(0.3)
 H3SA(0.3) H3SB(0.3) H3SC(0.3) S3S(0.7) O2S(0.7) C6S(0.7) H6SA(0.7) H6SB(0.7)
 H6SC(0.7) C5S(0.7) H5SA(0.7) H5SB(0.7) H5SC(0.7)
2.a Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C3S(H3SA,H3SB,
 H3SC), C6S(H6SA,H6SB,H6SC), C5S(H5SA,H5SB,H5SC)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C2D(H2D), C3A(H3A), C3B(H3B), C3D(H3D), C2E(H2E),
 C4A(H4A), C4B(H4B), C4D(H4D), C3E(H3E), C5A(H5A), C5B(H5B), C5D(H5D), C4E(H4E),
  C6A(H6A), C6B(H6B), C6D(H6D), C5E(H5E), C6E(H6E), C8A(H8A), C8B(H8B),
 C8D(H8D), C9A(H9A), C9B(H9B), C9D(H9D), C8E(H8E), C10A(H10A), C10B(H10B),
 C10D(H10D), C9E(H9E), C11A(H11A), C11B(H11B), C11D(H11D), C10E(H10E),
 C12A(H12A), C12B(H12B), C12D(H12D), C11E(H11E), C12E(H12E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.9456(4) 0.7336(3) 0.3160(2) 0.0253(8) Uani 1 1 d . . . . .
C1B C 0.5873(4) 0.6642(3) -0.17152(18) 0.0225(8) Uani 1 1 d . . . . .
C1D C 0.4803(3) 0.9424(3) 0.17145(19) 0.0228(8) Uani 1 1 d . . . . .
C1S C 0.7033(4) 0.4077(3) -0.3262(2) 0.0341(10) Uani 1 1 d . . . . .
H1SA H 0.659740 0.341407 -0.362609 0.051 Uiso 1 1 calc R U . . .
H1SB H 0.723460 0.468339 -0.345396 0.051 Uiso 1 1 calc R U . . .
H1SC H 0.775294 0.410489 -0.301837 0.051 Uiso 1 1 calc R U . . .
C2A C 0.8325(4) 0.7068(4) 0.3219(2) 0.0397(11) Uani 1 1 d . . . . .
H2A H 0.768211 0.640614 0.296044 0.048 Uiso 1 1 calc R U . . .
C2B C 0.6291(4) 0.7297(3) -0.2124(2) 0.0306(9) Uani 1 1 d . . . . .
H2B H 0.710723 0.767352 -0.208860 0.037 Uiso 1 1 calc R U . . .
C2D C 0.4039(4) 0.8992(4) 0.1084(2) 0.0331(9) Uani 1 1 d . . . . .
H2D H 0.346018 0.826721 0.094220 0.040 Uiso 1 1 calc R U . . .
C1E C 0.9095(3) 0.7874(3) 0.68396(19) 0.0217(7) Uani 1 1 d . . . . .
C2S C 0.5108(4) 0.4339(4) -0.3223(3) 0.0402(11) Uani 1 1 d . . . . .
H2SA H 0.459712 0.368705 -0.358617 0.060 Uiso 1 1 calc R U . . .
H2SB H 0.463503 0.452542 -0.295432 0.060 Uiso 1 1 calc R U . . .
H2SC H 0.551894 0.491848 -0.341758 0.060 Uiso 1 1 calc R U . . .
C3A C 0.8165(5) 0.7793(4) 0.3666(3) 0.0514(14) Uani 1 1 d . . . . .
H3A H 0.739775 0.763384 0.371065 0.062 Uiso 1 1 calc R U . . .
C3B C 0.5480(5) 0.7387(4) -0.2588(2) 0.0384(11) Uani 1 1 d . . . . .
H3B H 0.574202 0.783620 -0.287254 0.046 Uiso 1 1 calc R U . . .
C3D C 0.4136(5) 0.9644(4) 0.0661(2) 0.0459(12) Uani 1 1 d . . . . .
H3D H 0.360609 0.937170 0.022717 0.055 Uiso 1 1 calc R U . . .
C2E C 1.0266(3) 0.8598(3) 0.69924(19) 0.0246(8) Uani 1 1 d . . . . .
H2E H 1.055290 0.908415 0.673306 0.030 Uiso 1 1 calc R U . . .
C4A C 0.9102(5) 0.8745(4) 0.4048(3) 0.0464(13) Uani 1 1 d . . . . .
H4A H 0.898043 0.923265 0.435835 0.056 Uiso 1 1 calc R U . . .
C4B C 0.4287(5) 0.6822(4) -0.2639(2) 0.0409(11) Uani 1 1 d . . . . .
H4B H 0.373457 0.687560 -0.296261 0.049 Uiso 1 1 calc R U . . .
C4D C 0.5009(5) 1.0695(4) 0.0869(2) 0.0450(12) Uani 1 1 d . . . . .
H4D H 0.507473 1.113867 0.057663 0.054 Uiso 1 1 calc R U . . .
C3E C 1.1015(4) 0.8590(3) 0.7542(2) 0.0283(9) Uani 1 1 d . . . . .
H3E H 1.182533 0.908608 0.766340 0.034 Uiso 1 1 calc R U . . .
C5A C 1.0227(4) 0.8993(4) 0.3977(2) 0.0389(11) Uani 1 1 d . . . . .
H5A H 1.087205 0.965250 0.423598 0.047 Uiso 1 1 calc R U . . .
C5B C 0.3906(4) 0.6179(4) -0.2216(3) 0.0394(11) Uani 1 1 d . . . . .
H5B H 0.309248 0.580201 -0.224500 0.047 Uiso 1 1 calc R U . . .
C5D C 0.5773(5) 1.1093(4) 0.1492(2) 0.0377(11) Uani 1 1 d . . . . .
H5D H 0.638011 1.180704 0.162282 0.045 Uiso 1 1 calc R U . . .
C4E C 1.0593(4) 0.7873(3) 0.7909(2) 0.0276(8) Uani 1 1 d . . . . .
H4E H 1.111464 0.788003 0.828218 0.033 Uiso 1 1 calc R U . . .
C6A C 1.0404(4) 0.8281(3) 0.3533(2) 0.0310(9) Uani 1 1 d . . . . .
H6A H 1.116940 0.844047 0.348492 0.037 Uiso 1 1 calc R U . . .
C6B C 0.4701(4) 0.6084(3) -0.1753(2) 0.0301(9) Uani 1 1 d . . . . .
H6B H 0.444278 0.563927 -0.146600 0.036 Uiso 1 1 calc R U . . .
C6D C 0.5678(4) 1.0471(3) 0.1941(2) 0.0281(8) Uani 1 1 d . . . . .
H6D H 0.618942 1.075172 0.238102 0.034 Uiso 1 1 calc R U . . .
C5E C 0.9418(4) 0.7143(3) 0.7739(2) 0.0306(9) Uani 1 1 d . . . . .
H5E H 0.913387 0.664173 0.799001 0.037 Uiso 1 1 calc R U . . .
C7A C 0.9871(3) 0.5404(3) 0.32200(18) 0.0219(7) Uani 1 1 d . . . . .
C7B C 0.7294(3) 0.7863(3) -0.02768(18) 0.0228(8) Uani 1 1 d . . . . .
C7D C 0.5818(3) 0.7932(3) 0.20627(19) 0.0207(7) Uani 1 1 d . . . . .
C6E C 0.8655(4) 0.7147(3) 0.7201(2) 0.0268(8) Uani 1 1 d . . . . .
H6E H 0.784313 0.665686 0.708252 0.032 Uiso 1 1 calc R U . . .
C8A C 0.9162(4) 0.4329(3) 0.3051(2) 0.0287(9) Uani 1 1 d . . . . .
H8A H 0.863000 0.395716 0.261847 0.034 Uiso 1 1 calc R U . . .
C8B C 0.6456(4) 0.7766(3) 0.0079(2) 0.0334(10) Uani 1 1 d . . . . .
H8B H 0.581804 0.709160 0.003417 0.040 Uiso 1 1 calc R U . . .
C8D C 0.7003(4) 0.8578(3) 0.2354(2) 0.0288(9) Uani 1 1 d . . . . .
H8D H 0.727788 0.921663 0.270098 0.035 Uiso 1 1 calc R U . . .
C7E C 0.7535(3) 0.6526(3) 0.53782(19) 0.0232(8) Uani 1 1 d . . . . .
C9A C 0.9248(4) 0.3799(3) 0.3537(2) 0.0357(10) Uani 1 1 d . . . . .
H9A H 0.876596 0.305376 0.343980 0.043 Uiso 1 1 calc R U . . .
C9B C 0.6574(4) 0.8677(3) 0.0501(2) 0.0382(11) Uani 1 1 d . . . . .
H9B H 0.602041 0.862788 0.075948 0.046 Uiso 1 1 calc R U . . .
C9D C 0.7778(4) 0.8259(3) 0.2123(2) 0.0345(10) Uani 1 1 d . . . . .
H9D H 0.859837 0.869037 0.230861 0.041 Uiso 1 1 calc R U . . .
C8E C 0.6605(4) 0.5621(3) 0.5407(2) 0.0400(11) Uani 1 1 d . . . . .
H8E H 0.615611 0.565434 0.572123 0.048 Uiso 1 1 calc R U . . .
C10A C 1.0033(5) 0.4357(4) 0.4156(2) 0.0382(11) Uani 1 1 d . . . . .
H10A H 1.009104 0.399358 0.448483 0.046 Uiso 1 1 calc R U . . .
C10B C 0.7484(4) 0.9658(3) 0.0554(2) 0.0363(11) Uani 1 1 d . . . . .
H10B H 0.754306 1.028075 0.083884 0.044 Uiso 1 1 calc R U . . .
C10D C 0.7368(4) 0.7322(3) 0.1626(2) 0.0325(9) Uani 1 1 d . . . . .
H10D H 0.790624 0.711603 0.146894 0.039 Uiso 1 1 calc R U . . .
C9E C 0.6333(5) 0.4657(4) 0.4968(2) 0.0462(13) Uani 1 1 d . . . . .
H9E H 0.570067 0.402136 0.498644 0.055 Uiso 1 1 calc R U . . .
C11A C 1.0742(4) 0.5449(4) 0.4308(2) 0.0357(10) Uani 1 1 d . . . . .
H11A H 1.128312 0.582520 0.473688 0.043 Uiso 1 1 calc R U . . .
C11B C 0.8311(4) 0.9736(3) 0.0193(2) 0.0366(10) Uani 1 1 d . . . . .
H11B H 0.893775 1.041290 0.022975 0.044 Uiso 1 1 calc R U . . .
C11D C 0.6166(4) 0.6676(3) 0.1354(2) 0.0277(9) Uani 1 1 d . . . . .
H11D H 0.588948 0.602023 0.102322 0.033 Uiso 1 1 calc R U . . .
C10E C 0.6967(4) 0.4619(3) 0.4513(2) 0.0386(11) Uani 1 1 d . . . . .
H10E H 0.678074 0.395526 0.421753 0.046 Uiso 1 1 calc R U . . .
C12A C 1.0661(4) 0.5983(3) 0.3839(2) 0.0281(8) Uani 1 1 d . . . . .
H12A H 1.113467 0.673002 0.393790 0.034 Uiso 1 1 calc R U . . .
C12B C 0.8227(4) 0.8829(3) -0.0224(2) 0.0311(9) Uani 1 1 d . . . . .
H12B H 0.879842 0.887272 -0.046743 0.037 Uiso 1 1 calc R U . . .
C12D C 0.5371(3) 0.6987(3) 0.15630(19) 0.0228(8) Uani 1 1 d . . . . .
H12D H 0.455099 0.656632 0.137038 0.027 Uiso 1 1 calc R U . . .
C11E C 0.7883(4) 0.5542(4) 0.4475(2) 0.0380(10) Uani 1 1 d . . . . .
H11E H 0.830410 0.550930 0.414507 0.046 Uiso 1 1 calc R U . . .
C12E C 0.8192(4) 0.6520(3) 0.4921(2) 0.0309(9) Uani 1 1 d . . . . .
H12E H 0.883093 0.715632 0.490850 0.037 Uiso 1 1 calc R U . . .
O1 O 0.8950(2) 0.3973(2) 0.14844(13) 0.0238(6) Uani 1 1 d . . . . .
O2 O 0.7526(2) 0.5195(2) 0.11999(13) 0.0227(5) Uani 1 1 d . . . . .
O1C O 0.5611(2) 0.81658(18) 0.36905(12) 0.0193(5) Uani 1 1 d . . . . .
O1S O 0.6890(3) 0.5168(2) -0.21606(15) 0.0343(7) Uani 1 1 d . . . . .
O3 O 0.9920(2) 0.72026(19) 0.13380(13) 0.0218(5) Uani 1 1 d . . . . .
O2C O 0.7178(2) 1.0543(2) 0.34501(13) 0.0242(6) Uani 1 1 d . . . . .
O4 O 1.1277(2) 0.5927(2) 0.16096(13) 0.0236(6) Uani 1 1 d . . . . .
O3C O 0.4694(2) 1.05966(19) 0.32702(12) 0.0212(5) Uani 1 1 d . . . . .
O5 O 0.8277(2) 0.21346(19) 0.05426(14) 0.0263(6) Uani 1 1 d . . . . .
O4C O 0.3318(2) 0.83944(18) 0.35130(12) 0.0180(5) Uani 1 1 d . . . . .
O6 O 0.7243(2) 0.34110(18) 0.03019(13) 0.0202(5) Uani 1 1 d . . . . .
O5C O 0.6552(2) 0.7970(2) 0.48687(13) 0.0222(5) Uani 1 1 d . . . . .
O7 O 0.5844(2) 0.4435(2) 0.00441(14) 0.0279(6) Uani 1 1 d . . . . .
O6C O 0.7537(2) 0.99403(18) 0.46018(12) 0.0175(5) Uani 1 1 d . . . . .
O8 O 0.8079(2) 0.61352(19) 0.01772(12) 0.0194(5) Uani 1 1 d . . . . .
O7C O 0.9004(2) 1.2000(2) 0.44735(14) 0.0273(6) Uani 1 1 d . . . . .
O9 O 1.0053(2) 0.7976(2) 0.02484(14) 0.0255(6) Uani 1 1 d . . . . .
O8C O 0.6765(2) 1.19767(18) 0.42719(12) 0.0188(5) Uani 1 1 d . . . . .
O10 O 1.1228(2) 0.67627(17) 0.04926(12) 0.0170(5) Uani 1 1 d . . . . .
O9C O 0.4799(2) 1.23205(19) 0.40948(13) 0.0214(5) Uani 1 1 d . . . . .
O11 O 1.2502(2) 0.56847(19) 0.07023(12) 0.0188(5) Uani 1 1 d . . . . .
O10C O 0.3689(2) 1.03308(17) 0.43646(12) 0.0143(5) Uani 1 1 d . . . . .
O12 O 1.0372(2) 0.39759(18) 0.06121(12) 0.0179(5) Uani 1 1 d . . . . .
O11C O 0.2468(2) 0.84128(18) 0.46237(12) 0.0162(5) Uani 1 1 d . . . . .
O13 O 0.9300(2) 0.51011(18) 0.04185(12) 0.0168(5) Uani 1 1 d . . . . .
O12C O 0.4502(2) 0.82437(17) 0.47160(11) 0.0139(5) Uani 1 1 d . . . . .
O13C O 0.5532(2) 1.00549(17) 0.44746(11) 0.0140(5) Uani 1 1 d . . . . .
S1S S 0.61528(9) 0.41300(7) -0.26979(5) 0.0273(2) Uani 1 1 d . . . . .
Mo1 Mo 0.86930(3) 0.34492(2) 0.06404(2) 0.01728(6) Uani 1 1 d . . . . .
Mo2 Mo 0.72717(3) 0.47591(2) 0.03492(2) 0.01764(6) Uani 1 1 d . . . . .
Mo1C Mo 0.60918(3) 0.87683(2) 0.45386(2) 0.01377(6) Uani 1 1 d . . . . .
Mo3 Mo 0.97397(3) 0.68408(2) 0.04828(2) 0.01656(6) Uani 1 1 d . . . . .
Mo2C Mo 0.75587(3) 1.11293(2) 0.42964(2) 0.01621(6) Uani 1 1 d . . . . .
Mo4 Mo 1.11177(3) 0.55140(2) 0.07749(2) 0.01485(6) Uani 1 1 d . . . . .
Mo3C Mo 0.51012(3) 1.12849(2) 0.40978(2) 0.01461(6) Uani 1 1 d . . . . .
Mo4C Mo 0.37449(2) 0.90069(2) 0.43542(2) 0.01214(6) Uani 1 1 d . . . . .
I1A I 0.97500(3) 0.62426(2) 0.25010(2) 0.02826(6) Uani 1 1 d . . . . .
I1B I 0.70599(2) 0.65025(2) -0.09866(2) 0.02587(6) Uani 1 1 d . . . . .
I1D I 0.46776(2) 0.84835(2) 0.23889(2) 0.02411(6) Uani 1 1 d . . . . .
I1E I 0.79190(2) 0.79556(2) 0.60672(2) 0.02897(6) Uani 1 1 d . . . . .
S2S S 0.8370(8) 0.9700(7) 0.7677(5) 0.098(2) Uiso 0.3 1 d . . P A 1
O3S O 0.8717(14) 0.9822(12) 0.7085(8) 0.061(4) Uiso 0.3 1 d . . P A 1
C4S C 0.779(3) 1.081(2) 0.7798(14) 0.040(6) Uiso 0.3 1 d . . P A 1
H4SA H 0.750622 1.082595 0.820627 0.060 Uiso 0.3 1 calc R U P A 1
H4SB H 0.843743 1.150715 0.783991 0.060 Uiso 0.3 1 calc R U P A 1
H4SC H 0.715290 1.062148 0.740620 0.060 Uiso 0.3 1 calc R U P A 1
C3S C 0.9640(19) 1.0301(19) 0.8406(13) 0.035(6) Uiso 0.3 1 d . . P A 1
H3SA H 0.937125 1.020393 0.881507 0.053 Uiso 0.3 1 calc R U P A 1
H3SB H 1.013774 0.995964 0.834412 0.053 Uiso 0.3 1 calc R U P A 1
H3SC H 1.008940 1.106223 0.845067 0.053 Uiso 0.3 1 calc R U P A 1
S3S S 0.88208(12) 1.04274(11) 0.76864(7) 0.0230(3) Uani 0.7 1 d . . P B 2
O2S O 0.8113(5) 0.9371(4) 0.7141(2) 0.0443(13) Uani 0.7 1 d . . P B 2
C6S C 0.9243(10) 1.0073(8) 0.8403(4) 0.051(3) Uani 0.7 1 d . . P B 2
H6SA H 0.970691 1.071397 0.878063 0.076 Uiso 0.7 1 calc R U P B 2
H6SB H 0.854300 0.959338 0.851853 0.076 Uiso 0.7 1 calc R U P B 2
H6SC H 0.971539 0.971432 0.830914 0.076 Uiso 0.7 1 calc R U P B 2
C5S C 0.7700(10) 1.0592(10) 0.7989(6) 0.069(4) Uani 0.7 1 d . . P B 2
H5SA H 0.804730 1.125705 0.834940 0.103 Uiso 0.7 1 calc R U P B 2
H5SB H 0.715923 1.061583 0.762005 0.103 Uiso 0.7 1 calc R U P B 2
H5SC H 0.727223 0.999401 0.816527 0.103 Uiso 0.7 1 calc R U P B 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C2A C1A I1A 119.3(3) . . ?
C6A C1A C2A 122.4(4) . . ?
C6A C1A I1A 118.3(3) . . ?
C2B C1B I1B 119.7(3) . . ?
C6B C1B C2B 122.7(4) . . ?
C6B C1B I1B 117.6(3) . . ?
C2D C1D C6D 123.3(4) . . ?
C2D C1D I1D 120.0(3) . . ?
C6D C1D I1D 116.7(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
C1A C2A H2A 121.1 . . ?
C3A C2A C1A 117.9(4) . . ?
C3A C2A H2A 121.1 . . ?
C1B C2B H2B 121.0 . . ?
C1B C2B C3B 117.9(4) . . ?
C3B C2B H2B 121.0 . . ?
C1D C2D H2D 120.9 . . ?
C1D C2D C3D 118.2(4) . . ?
C3D C2D H2D 120.9 . . ?
C2E C1E C6E 122.5(4) . . ?
C2E C1E I1E 118.4(3) . . ?
C6E C1E I1E 118.9(3) . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 120.9(5) . . ?
C4A C3A H3A 119.5 . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.4(4) . . ?
C4B C3B H3B 119.8 . . ?
C2D C3D H3D 119.9 . . ?
C2D C3D C4D 120.1(4) . . ?
C4D C3D H3D 119.9 . . ?
C1E C2E H2E 121.2 . . ?
C1E C2E C3E 117.6(3) . . ?
C3E C2E H2E 121.2 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.9(4) . . ?
C5A C4A H4A 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.8(4) . . ?
C5B C4B H4B 120.1 . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D C3D 120.3(4) . . ?
C5D C4D H4D 119.8 . . ?
C2E C3E H3E 119.6 . . ?
C4E C3E C2E 120.7(4) . . ?
C4E C3E H3E 119.6 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0(4) . . ?
C6A C5A H5A 120.0 . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B C4B 120.4(4) . . ?
C6B C5B H5B 119.8 . . ?
C4D C5D H5D 119.4 . . ?
C4D C5D C6D 121.2(4) . . ?
C6D C5D H5D 119.4 . . ?
C3E C4E H4E 119.7 . . ?
C3E C4E C5E 120.6(4) . . ?
C5E C4E H4E 119.7 . . ?
C1A C6A C5A 118.9(4) . . ?
C1A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C1B C6B C5B 118.8(4) . . ?
C1B C6B H6B 120.6 . . ?
C5B C6B H6B 120.6 . . ?
C1D C6D C5D 116.9(4) . . ?
C1D C6D H6D 121.6 . . ?
C5D C6D H6D 121.6 . . ?
C4E C5E H5E 120.2 . . ?
C4E C5E C6E 119.5(4) . . ?
C6E C5E H5E 120.2 . . ?
C8A C7A C12A 123.6(4) . . ?
C8A C7A I1A 118.8(3) . . ?
C12A C7A I1A 117.6(3) . . ?
C8B C7B I1B 118.8(3) . . ?
C12B C7B C8B 122.4(4) . . ?
C12B C7B I1B 118.6(3) . . ?
C8D C7D C12D 123.5(3) . . ?
C8D C7D I1D 116.5(3) . . ?
C12D C7D I1D 119.9(3) . . ?
C1E C6E C5E 119.0(4) . . ?
C1E C6E H6E 120.5 . . ?
C5E C6E H6E 120.5 . . ?
C7A C8A H8A 121.2 . . ?
C7A C8A C9A 117.6(4) . . ?
C9A C8A H8A 121.2 . . ?
C7B C8B H8B 121.0 . . ?
C9B C8B C7B 118.0(4) . . ?
C9B C8B H8B 121.0 . . ?
C7D C8D H8D 121.2 . . ?
C7D C8D C9D 117.7(4) . . ?
C9D C8D H8D 121.2 . . ?
C8E C7E C12E 122.7(4) . . ?
C8E C7E I1E 116.8(3) . . ?
C12E C7E I1E 120.5(3) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.9(4) . . ?
C10A C9A H9A 120.1 . . ?
C8B C9B H9B 119.5 . . ?
C8B C9B C10B 120.9(4) . . ?
C10B C9B H9B 119.5 . . ?
C8D C9D H9D 119.7 . . ?
C10D C9D C8D 120.6(4) . . ?
C10D C9D H9D 119.7 . . ?
C7E C8E H8E 120.6 . . ?
C7E C8E C9E 118.7(4) . . ?
C9E C8E H8E 120.6 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.8(4) . . ?
C11A C10A H10A 119.6 . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0(4) . . ?
C11B C10B H10B 120.0 . . ?
C9D C10D H10D 119.9 . . ?
C9D C10D C11D 120.3(4) . . ?
C11D C10D H10D 119.9 . . ?
C8E C9E H9E 119.9 . . ?
C10E C9E C8E 120.3(4) . . ?
C10E C9E H9E 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A C10A 120.2(4) . . ?
C12A C11A H11A 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C10B C11B C12B 120.2(4) . . ?
C12B C11B H11B 119.9 . . ?
C10D C11D H11D 119.8 . . ?
C12D C11D C10D 120.4(4) . . ?
C12D C11D H11D 119.8 . . ?
C9E C10E H10E 119.8 . . ?
C9E C10E C11E 120.5(4) . . ?
C11E C10E H10E 119.8 . . ?
C7A C12A H12A 121.0 . . ?
C11A C12A C7A 118.0(4) . . ?
C11A C12A H12A 121.0 . . ?
C7B C12B C11B 118.4(4) . . ?
C7B C12B H12B 120.8 . . ?
C11B C12B H12B 120.8 . . ?
C7D C12D C11D 117.5(4) . . ?
C7D C12D H12D 121.3 . . ?
C11D C12D H12D 121.3 . . ?
C10E C11E H11E 119.8 . . ?
C10E C11E C12E 120.4(4) . . ?
C12E C11E H11E 119.8 . . ?
C7E C12E C11E 117.4(4) . . ?
C7E C12E H12E 121.3 . . ?
C11E C12E H12E 121.3 . . ?
Mo1 O6 Mo2 116.37(12) . . ?
Mo1C O6C Mo2C 119.89(13) . . ?
Mo3 O8 Mo2 116.31(12) . . ?
Mo3C O8C Mo2C 118.36(12) . . ?
Mo3 O10 Mo1 103.41(10) . 2_765 ?
Mo4 O10 Mo1 110.29(10) . 2_765 ?
Mo4 O10 Mo3 109.18(11) . . ?
Mo4 O11 Mo2 117.77(12) . 2_765 ?
Mo3C O10C Mo1C 104.77(9) . 2_676 ?
Mo4C O10C Mo1C 110.10(10) . 2_676 ?
Mo4C O10C Mo3C 108.08(11) . . ?
Mo1 O12 Mo3 103.89(11) . 2_765 ?
Mo4 O12 Mo1 109.17(11) . . ?
Mo4 O12 Mo3 110.46(10) . 2_765 ?
Mo4C O11C Mo2C 121.75(12) . 2_676 ?
Mo1 O13 Mo2 85.13(8) . . ?
Mo1 O13 Mo4 97.39(8) . 2_765 ?
Mo3 O13 Mo1 163.29(11) . . ?
Mo3 O13 Mo2 86.69(8) . . ?
Mo3 O13 Mo4 97.32(9) . 2_765 ?
Mo4 O13 Mo1 91.61(9) . . ?
Mo4 O13 Mo2 164.04(12) . . ?
Mo4 O13 Mo2 91.22(8) 2_765 . ?
Mo4 O13 Mo3 92.29(9) . . ?
Mo4 O13 Mo4 104.70(9) . 2_765 ?
Mo1C O12C Mo3C 103.89(10) . 2_676 ?
Mo4C O12C Mo1C 108.48(10) . . ?
Mo4C O12C Mo3C 109.90(10) . 2_676 ?
Mo1C O13C Mo3C 162.58(11) . . ?
Mo1C O13C Mo4C 97.12(8) . 2_676 ?
Mo3C O13C Mo4C 97.34(8) . 2_676 ?
Mo4C O13C Mo1C 93.18(8) . . ?
Mo4C O13C Mo3C 92.49(9) . . ?
Mo4C O13C Mo4C 104.74(9) . 2_676 ?
C1S S1S C2S 99.0(2) . . ?
O1S S1S C1S 105.65(19) . . ?
O1S S1S C2S 105.4(2) . . ?
O1 Mo1 O6 101.65(12) . . ?
O1 Mo1 O10 162.99(10) . 2_765 ?
O1 Mo1 O12 97.06(12) . . ?
O1 Mo1 O13 93.22(10) . . ?
O5 Mo1 O1 104.85(13) . . ?
O5 Mo1 O6 101.38(12) . . ?
O5 Mo1 O10 89.91(11) . 2_765 ?
O5 Mo1 O12 100.12(12) . . ?
O5 Mo1 O13 161.52(11) . . ?
O6 Mo1 O10 83.23(10) . 2_765 ?
O6 Mo1 O12 146.67(10) . . ?
O6 Mo1 O13 78.21(9) . . ?
O12 Mo1 O10 71.62(9) . 2_765 ?
O12 Mo1 O13 73.39(9) . . ?
O13 Mo1 O10 71.65(8) . 2_765 ?
O2 Mo2 O6 98.40(12) . . ?
O2 Mo2 O8 97.98(11) . . ?
O2 Mo2 O11 163.26(11) . 2_765 ?
O2 Mo2 O13 93.06(11) . . ?
O6 Mo2 O8 144.95(10) . . ?
O6 Mo2 O11 78.12(10) . 2_765 ?
O6 Mo2 O13 74.78(9) . . ?
O7 Mo2 O2 104.53(13) . . ?
O7 Mo2 O6 103.79(12) . . ?
O7 Mo2 O8 101.75(12) . . ?
O7 Mo2 O11 92.19(11) . 2_765 ?
O7 Mo2 O13 162.33(11) . . ?
O8 Mo2 O11 77.31(9) . 2_765 ?
O8 Mo2 O13 73.59(9) . . ?
O11 Mo2 O13 70.21(8) 2_765 . ?
O1C Mo1C O5C 104.09(12) . . ?
O1C Mo1C O6C 101.80(11) . . ?
O1C Mo1C O10C 164.55(10) . 2_676 ?
O1C Mo1C O12C 96.18(11) . . ?
O1C Mo1C O13C 94.85(10) . . ?
O1C Mo1C Mo4C 85.23(9) . . ?
O5C Mo1C O6C 101.29(12) . . ?
O5C Mo1C O10C 88.13(10) . 2_676 ?
O5C Mo1C O12C 99.90(11) . . ?
O5C Mo1C O13C 160.54(10) . . ?
O5C Mo1C Mo4C 135.05(9) . . ?
O6C Mo1C O10C 84.68(9) . 2_676 ?
O6C Mo1C O12C 147.81(9) . . ?
O6C Mo1C O13C 78.77(9) . . ?
O6C Mo1C Mo4C 119.99(7) . . ?
O10C Mo1C Mo4C 79.41(6) 2_676 . ?
O12C Mo1C O10C 72.07(9) . 2_676 ?
O12C Mo1C O13C 73.26(8) . . ?
O12C Mo1C Mo4C 35.17(6) . . ?
O13C Mo1C O10C 72.46(8) . 2_676 ?
O13C Mo1C Mo4C 41.25(6) . . ?
O3 Mo3 O8 100.66(11) . . ?
O3 Mo3 O10 97.97(11) . . ?
O3 Mo3 O12 165.25(10) . 2_765 ?
O3 Mo3 O13 94.71(10) . . ?
O3 Mo3 Mo4 86.27(9) . . ?
O8 Mo3 O10 147.32(10) . . ?
O8 Mo3 O12 83.39(10) . 2_765 ?
O8 Mo3 O13 78.05(9) . . ?
O8 Mo3 Mo4 120.05(7) . . ?
O9 Mo3 O3 104.93(12) . . ?
O9 Mo3 O8 100.23(12) . . ?
O9 Mo3 O10 100.58(11) . . ?
O9 Mo3 O12 88.11(11) . 2_765 ?
O9 Mo3 O13 160.21(11) . . ?
O9 Mo3 Mo4 135.63(9) . . ?
O10 Mo3 O12 72.43(9) . 2_765 ?
O10 Mo3 O13 73.85(9) . . ?
O10 Mo3 Mo4 35.06(6) . . ?
O12 Mo3 Mo4 79.49(6) 2_765 . ?
O13 Mo3 O12 72.10(8) . 2_765 ?
O13 Mo3 Mo4 42.01(6) . . ?
O2C Mo2C O6C 97.65(11) . . ?
O2C Mo2C O8C 97.80(12) . . ?
O2C Mo2C O11C 163.96(11) . 2_676 ?
O6C Mo2C O11C 77.73(9) . 2_676 ?
O7C Mo2C O2C 104.42(13) . . ?
O7C Mo2C O6C 104.03(12) . . ?
O7C Mo2C O8C 105.29(12) . . ?
O7C Mo2C O11C 91.62(11) . 2_676 ?
O8C Mo2C O6C 142.07(10) . . ?
O8C Mo2C O11C 77.91(10) . 2_676 ?
O4 Mo4 O10 101.18(11) . . ?
O4 Mo4 O11 104.77(12) . . ?
O4 Mo4 O12 101.85(11) . . ?
O4 Mo4 O13 99.12(11) . . ?
O4 Mo4 O13 174.42(11) . 2_765 ?
O4 Mo4 Mo3 90.54(9) . . ?
O10 Mo4 O13 77.81(9) . 2_765 ?
O10 Mo4 O13 78.03(9) . . ?
O10 Mo4 Mo3 35.76(7) . . ?
O11 Mo4 O10 96.32(11) . . ?
O11 Mo4 O12 96.93(11) . . ?
O11 Mo4 O13 80.81(10) . 2_765 ?
O11 Mo4 O13 156.10(10) . . ?
O11 Mo4 Mo3 132.07(8) . . ?
O12 Mo4 O10 149.45(10) . . ?
O12 Mo4 O13 78.73(9) . . ?
O12 Mo4 O13 77.31(9) . 2_765 ?
O12 Mo4 Mo3 124.41(7) . . ?
O13 Mo4 O13 75.30(9) . 2_765 ?
O13 Mo4 Mo3 45.71(6) . . ?
O13 Mo4 Mo3 85.49(6) 2_765 . ?
O3C Mo3C O8C 101.69(12) . . ?
O3C Mo3C O9C 104.62(12) . . ?
O3C Mo3C O10C 97.88(11) . . ?
O3C Mo3C O12C 163.89(10) . 2_676 ?
O3C Mo3C O13C 93.73(10) . . ?
O3C Mo3C Mo4C 85.30(8) . . ?
O8C Mo3C O10C 147.02(10) . . ?
O8C Mo3C O12C 83.29(9) . 2_676 ?
O8C Mo3C O13C 79.20(9) . . ?
O8C Mo3C Mo4C 120.53(7) . . ?
O9C Mo3C O8C 101.62(11) . . ?
O9C Mo3C O10C 98.75(11) . . ?
O9C Mo3C O12C 89.14(10) . 2_676 ?
O9C Mo3C O13C 160.95(10) . . ?
O9C Mo3C Mo4C 133.98(9) . . ?
O10C Mo3C O12C 71.31(9) . 2_676 ?
O10C Mo3C O13C 73.23(9) . . ?
O10C Mo3C Mo4C 35.31(6) . . ?
O12C Mo3C Mo4C 79.04(5) 2_676 . ?
O13C Mo3C O12C 71.98(8) . 2_676 ?
O13C Mo3C Mo4C 41.33(6) . . ?
O4C Mo4C O10C 101.68(11) . . ?
O4C Mo4C O11C 103.70(11) . . ?
O4C Mo4C O12C 102.11(11) . . ?
O4C Mo4C O13C 100.96(10) . . ?
O4C Mo4C O13C 176.19(10) . 2_676 ?
O4C Mo4C Mo1C 92.23(8) . . ?
O4C Mo4C Mo3C 91.37(8) . . ?
O10C Mo4C O13C 79.03(9) . . ?
O10C Mo4C O13C 77.28(9) . 2_676 ?
O10C Mo4C Mo1C 124.57(7) . . ?
O10C Mo4C Mo3C 36.61(7) . . ?
O11C Mo4C O10C 96.04(10) . . ?
O11C Mo4C O12C 96.07(10) . . ?
O11C Mo4C O13C 80.09(9) . 2_676 ?
O11C Mo4C O13C 155.34(10) . . ?
O11C Mo4C Mo1C 132.38(8) . . ?
O11C Mo4C Mo3C 132.63(8) . . ?
O12C Mo4C O10C 149.83(10) . . ?
O12C Mo4C O13C 77.76(8) . 2_676 ?
O12C Mo4C O13C 78.46(9) . . ?
O12C Mo4C Mo1C 36.35(7) . . ?
O12C Mo4C Mo3C 124.62(7) . . ?
O13C Mo4C O13C 75.25(9) . 2_676 ?
O13C Mo4C Mo1C 85.44(6) 2_676 . ?
O13C Mo4C Mo1C 45.57(6) . . ?
O13C Mo4C Mo3C 46.18(6) . . ?
O13C Mo4C Mo3C 85.64(5) 2_676 . ?
Mo3C Mo4C Mo1C 90.539(10) . . ?
C1A I1A C7A 93.82(14) . . ?
C1B I1B C7B 91.94(14) . . ?
C7D I1D C1D 95.17(14) . . ?
C7E I1E C1E 96.28(14) . . ?
O3S S2S C4S 98.7(10) . . ?
O3S S2S C3S 111.2(12) . . ?
C3S S2S C4S 100.8(13) . . ?
S2S C4S H4SA 109.5 . . ?
S2S C4S H4SB 109.5 . . ?
S2S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
S2S C3S H3SA 109.5 . . ?
S2S C3S H3SB 109.5 . . ?
S2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O2S S3S C6S 104.2(4) . . ?
O2S S3S C5S 101.4(4) . . ?
C6S S3S C5S 91.7(6) . . ?
S3S C6S H6SA 109.5 . . ?
S3S C6S H6SB 109.5 . . ?
S3S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
S3S C5S H5SA 109.5 . . ?
S3S C5S H5SB 109.5 . . ?
S3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
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
C1A C2A 1.387(6) . ?
C1A C6A 1.374(6) . ?
C1A I1A 2.104(4) . ?
C1B C2B 1.384(5) . ?
C1B C6B 1.372(6) . ?
C1B I1B 2.104(4) . ?
C1D C2D 1.377(6) . ?
C1D C6D 1.387(6) . ?
C1D I1D 2.106(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S S1S 1.778(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.381(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.390(6) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.385(6) . ?
C1E C2E 1.379(5) . ?
C1E C6E 1.381(5) . ?
C1E I1E 2.110(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S S1S 1.782(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.378(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.391(7) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.390(7) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.395(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.389(7) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.366(7) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.376(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.377(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.377(6) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.396(6) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.383(6) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C6D H6D 0.9500 . ?
C5E H5E 0.9500 . ?
C5E C6E 1.388(6) . ?
C7A C8A 1.369(5) . ?
C7A C12A 1.380(6) . ?
C7A I1A 2.122(4) . ?
C7B C8B 1.386(6) . ?
C7B C12B 1.378(5) . ?
C7B I1B 2.110(4) . ?
C7D C8D 1.383(6) . ?
C7D C12D 1.384(5) . ?
C7D I1D 2.106(4) . ?
C6E H6E 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.398(6) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.379(6) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.391(6) . ?
C7E C8E 1.372(6) . ?
C7E C12E 1.377(6) . ?
C7E I1E 2.102(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.374(7) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.379(6) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.379(6) . ?
C8E H8E 0.9500 . ?
C8E C9E 1.388(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(6) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.385(7) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.394(6) . ?
C9E H9E 0.9500 . ?
C9E C10E 1.359(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.370(6) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.388(6) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.391(5) . ?
C10E H10E 0.9500 . ?
C10E C11E 1.386(7) . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C12D H12D 0.9500 . ?
C11E H11E 0.9500 . ?
C11E C12E 1.398(6) . ?
C12E H12E 0.9500 . ?
O1 Mo1 1.706(3) . ?
O2 Mo2 1.702(3) . ?
O1C Mo1C 1.711(2) . ?
O1S S1S 1.507(3) . ?
O3 Mo3 1.716(2) . ?
O2C Mo2C 1.709(3) . ?
O4 Mo4 1.686(3) . ?
O3C Mo3C 1.705(2) . ?
O5 Mo1 1.703(2) . ?
O4C Mo4C 1.702(2) . ?
O6 Mo1 1.891(3) . ?
O6 Mo2 1.920(2) . ?
O5C Mo1C 1.712(3) . ?
O7 Mo2 1.699(3) . ?
O6C Mo1C 1.887(2) . ?
O6C Mo2C 1.931(2) . ?
O8 Mo2 1.946(2) . ?
O8 Mo3 1.899(3) . ?
O7C Mo2C 1.695(3) . ?
O9 Mo3 1.698(2) . ?
O8C Mo2C 1.916(2) . ?
O8C Mo3C 1.903(2) . ?
O10 Mo1 2.352(2) 2_765 ?
O10 Mo3 1.990(2) . ?
O10 Mo4 1.956(2) . ?
O9C Mo3C 1.706(2) . ?
O11 Mo2 2.271(2) 2_765 ?
O11 Mo4 1.750(2) . ?
O10C Mo1C 2.328(2) 2_676 ?
O10C Mo3C 2.006(2) . ?
O10C Mo4C 1.945(2) . ?
O12 Mo1 2.004(2) . ?
O12 Mo3 2.326(2) 2_765 ?
O12 Mo4 1.948(2) . ?
O11C Mo2C 2.240(2) 2_676 ?
O11C Mo4C 1.750(2) . ?
O13 Mo1 2.335(2) . ?
O13 Mo2 2.451(2) . ?
O13 Mo3 2.304(2) . ?
O13 Mo4 2.380(2) 2_765 ?
O13 Mo4 2.154(2) . ?
O12C Mo1C 2.000(2) . ?
O12C Mo3C 2.358(2) 2_676 ?
O12C Mo4C 1.944(2) . ?
O13C Mo1C 2.289(2) . ?
O13C Mo3C 2.310(2) . ?
O13C Mo4C 2.114(2) . ?
O13C Mo4C 2.391(2) 2_676 ?
Mo1C Mo4C 3.2009(4) . ?
Mo3 Mo4 3.2157(4) . ?
Mo3C Mo4C 3.1980(4) . ?
S2S O3S 1.393(17) . ?
S2S C4S 2.04(3) . ?
S2S C3S 1.83(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
S3S O2S 1.527(5) . ?
S3S C6S 1.753(10) . ?
S3S C5S 1.764(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A -1.0(8) . . . . ?
C1B C2B C3B C4B -0.7(7) . . . . ?
C1D C2D C3D C4D 1.8(7) . . . . ?
C2A C1A C6A C5A -0.5(7) . . . . ?
C2A C3A C4A C5A 1.0(8) . . . . ?
C2B C1B C6B C5B -0.2(6) . . . . ?
C2B C3B C4B C5B 1.1(7) . . . . ?
C2D C1D C6D C5D -0.7(6) . . . . ?
C2D C3D C4D C5D -0.2(8) . . . . ?
C1E C2E C3E C4E 0.8(6) . . . . ?
C3A C4A C5A C6A -0.8(8) . . . . ?
C3B C4B C5B C6B -1.1(7) . . . . ?
C3D C4D C5D C6D -1.9(8) . . . . ?
C2E C1E C6E C5E 0.1(6) . . . . ?
C2E C3E C4E C5E 0.2(6) . . . . ?
C4A C5A C6A C1A 0.6(7) . . . . ?
C4B C5B C6B C1B 0.6(7) . . . . ?
C4D C5D C6D C1D 2.3(7) . . . . ?
C3E C4E C5E C6E -1.1(6) . . . . ?
C4E C5E C6E C1E 0.9(6) . . . . ?
C6A C1A C2A C3A 0.7(7) . . . . ?
C6B C1B C2B C3B 0.2(6) . . . . ?
C6D C1D C2D C3D -1.3(7) . . . . ?
C7A C8A C9A C10A -0.5(6) . . . . ?
C7B C8B C9B C10B 1.6(7) . . . . ?
C7D C8D C9D C10D -0.9(7) . . . . ?
C6E C1E C2E C3E -1.0(6) . . . . ?
C8A C7A C12A C11A 0.4(6) . . . . ?
C8A C9A C10A C11A 0.3(7) . . . . ?
C8B C7B C12B C11B -1.2(6) . . . . ?
C8B C9B C10B C11B -1.5(7) . . . . ?
C8D C7D C12D C11D 0.6(6) . . . . ?
C8D C9D C10D C11D -0.6(7) . . . . ?
C7E C8E C9E C10E -1.1(8) . . . . ?
C9A C10A C11A C12A 0.3(7) . . . . ?
C9B C10B C11B C12B 0.1(7) . . . . ?
C9D C10D C11D C12D 2.2(7) . . . . ?
C8E C7E C12E C11E -0.2(7) . . . . ?
C8E C9E C10E C11E -0.7(8) . . . . ?
C10A C11A C12A C7A -0.6(7) . . . . ?
C10B C11B C12B C7B 1.3(7) . . . . ?
C10D C11D C12D C7D -2.2(6) . . . . ?
C9E C10E C11E C12E 2.1(8) . . . . ?
C10E C11E C12E C7E -1.6(7) . . . . ?
C12A C7A C8A C9A 0.2(6) . . . . ?
C12B C7B C8B C9B -0.2(7) . . . . ?
C12D C7D C8D C9D 0.9(6) . . . . ?
C12E C7E C8E C9E 1.6(7) . . . . ?
Mo2 O6 Mo1 O1 69.33(15) . . . . ?
Mo2 O6 Mo1 O5 177.30(14) . . . . ?
Mo2 O6 Mo1 O10 -94.16(13) . . . 2_765 ?
Mo2 O6 Mo1 O12 -53.5(2) . . . . ?
Mo2 O6 Mo1 O13 -21.56(12) . . . . ?
Mo2 O8 Mo3 O3 -71.37(15) . . . . ?
Mo2 O8 Mo3 O9 -178.86(14) . . . . ?
Mo2 O8 Mo3 O10 52.3(2) . . . . ?
Mo2 O8 Mo3 O12 94.28(13) . . . 2_765 ?
Mo2 O8 Mo3 O13 21.24(12) . . . . ?
Mo2 O8 Mo3 Mo4 20.48(16) . . . . ?
Mo2 O11 Mo4 O4 -179.46(13) 2_765 . . . ?
Mo2 O11 Mo4 O10 -76.11(13) 2_765 . . . ?
Mo2 O11 Mo4 O12 76.30(13) 2_765 . . . ?
Mo2 O11 Mo4 O13 -1.5(3) 2_765 . . . ?
Mo2 O11 Mo4 O13 0.41(11) 2_765 . . 2_765 ?
Mo2 O11 Mo4 Mo3 -74.91(14) 2_765 . . . ?
Mo2C O6C Mo1C O1C 73.05(15) . . . . ?
Mo2C O6C Mo1C O5C -179.78(14) . . . . ?
Mo2C O6C Mo1C O10C -92.76(13) . . . 2_676 ?
Mo2C O6C Mo1C O12C -49.5(3) . . . . ?
Mo2C O6C Mo1C O13C -19.62(12) . . . . ?
Mo2C O6C Mo1C Mo4C -18.25(16) . . . . ?
Mo2C O11C Mo4C O4C 179.73(13) 2_676 . . . ?
Mo2C O11C Mo4C O10C -76.66(14) 2_676 . . . ?
Mo2C O11C Mo4C O12C 75.66(14) 2_676 . . . ?
Mo2C O11C Mo4C O13C 0.2(3) 2_676 . . . ?
Mo2C O11C Mo4C O13C -0.75(12) 2_676 . . 2_676 ?
Mo2C O11C Mo4C Mo1C 73.67(15) 2_676 . . . ?
Mo2C O11C Mo4C Mo3C -75.34(16) 2_676 . . . ?
I1A C1A C2A C3A 178.7(4) . . . . ?
I1A C1A C6A C5A -178.6(3) . . . . ?
I1A C7A C8A C9A -179.1(3) . . . . ?
I1A C7A C12A C11A 179.7(3) . . . . ?
I1B C1B C2B C3B -178.5(3) . . . . ?
I1B C1B C6B C5B 178.6(3) . . . . ?
I1B C7B C8B C9B -174.9(3) . . . . ?
I1B C7B C12B C11B 173.5(3) . . . . ?
I1D C1D C2D C3D 178.7(3) . . . . ?
I1D C1D C6D C5D 179.3(3) . . . . ?
I1D C7D C8D C9D -176.7(3) . . . . ?
I1D C7D C12D C11D 178.2(3) . . . . ?
I1E C1E C2E C3E 174.7(3) . . . . ?
I1E C1E C6E C5E -175.5(3) . . . . ?
I1E C7E C8E C9E -179.0(4) . . . . ?
I1E C7E C12E C11E -179.7(3) . . . . ?
