#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:42:39 +0300 (Fri, 05 May 2023) $
#$Revision: 283349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711713.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_7711713
loop_
_publ_author_name
'Lin, Rong-Yan'
'Deng, Lan'
'An, Dong-Li'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Binuclear, tetranuclear and hexadecanuclear thio-oxomolybdenum(V/IV)
 glycolates with selective adsorptions of gases.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              562
_journal_page_last               571
_journal_paper_doi               10.1039/d2dt03324k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C4 H4 Mo4 O18 S6, 4(C10 H10 N3)'
_chemical_formula_sum            'C44 H44 Mo4 N12 O18 S6'
_chemical_formula_weight         1605.03
_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   mixed
_audit_creation_date             2022-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-06-22 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                104.9280(10)
_cell_angle_beta                 103.8410(10)
_cell_angle_gamma                98.2450(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1684(2)
_cell_length_b                   11.2139(2)
_cell_length_c                   11.8751(2)
_cell_measurement_reflns_used    8788
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.2540
_cell_measurement_theta_min      4.0180
_cell_volume                     1361.60(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 178.00   0.50    0.28    --  107.68  30.00  30.00  188
  2  ω    138.00 174.00   0.50    0.28    --  107.68  45.00 -60.00   72
  3  ω     98.00 178.00   0.50    0.28    --  107.68  45.00 -90.00  160
  4  ω     93.00 124.00   0.50    0.28    --  107.68  45.00 -60.00   62
  5  ω    -28.00  43.00   0.50    0.07    --   43.80 -38.00   0.00  142
  6  ω     38.00  66.00   0.50    0.28    --  107.68 -61.00 150.00   56
  7  ω     34.00  59.00   0.50    0.28    --  107.68 -61.00 120.00   50
  8  ω     49.00  91.00   0.50    0.28    --  107.68 -77.00   0.00   84
  9  ω     34.00  70.00   0.50    0.28    --  107.68 -61.00 -60.00   72
 10  ω     37.00 102.00   0.50    0.28    --  107.68 -77.00-120.00  130
 11  ω     81.00 108.00   0.50    0.28    --  107.68 -94.00 -60.00   54
 12  ω     89.00 115.00   0.50    0.28    --  107.68-125.00 -90.00   52
 13  ω     81.00 111.00   0.50    0.28    --  107.68-125.00 -30.00   60
 14  ω     39.00  70.00   0.50    0.28    --  107.68-125.00 -90.00   62
 15  ω     84.00 116.00   0.50    0.28    --  107.68-125.00  60.00   64
 16  ω     48.00  99.00   0.50    0.28    --  107.68 -94.00 120.00  102
 17  ω     52.00  80.00   0.50    0.28    --  107.68-125.00 120.00   56
 18  ω     91.00 116.00   0.50    0.28    --  107.68-125.00 120.00   50
 19  ω     34.00 102.00   0.50    0.28    --  107.68 -94.00-150.00  136
 20  ω     31.00  91.00   0.50    0.07    --   43.80-125.00 -90.00  120
 21  ω      2.00  40.00   0.50    0.07    --   43.80 -99.00 -30.00   76
 22  ω     53.00  79.00   0.50    0.07    --   43.80 -99.00 -30.00   52
 23  ω    101.00 127.00   0.50    0.28    --  107.68 125.00 -60.00   52
 24  ω     93.00 118.00   0.50    0.28    --  107.68 125.00-150.00   50
 25  ω    144.00 178.00   0.50    0.28    --  107.68 125.00-150.00   68
 26  ω    146.00 178.00   0.50    0.28    --  107.68 125.00 -60.00   64
 27  ω    -24.00  36.00   0.50    0.07    --  -43.80  19.00-180.00  120
 28  ω    -50.00 -16.00   0.50    0.28    --  -90.25  45.00 -30.00   68
 29  ω    -46.00 -15.00   0.50    0.28    --  -90.25  45.00  30.00   62
 30  ω      8.00  36.00   0.50    0.07    --  -43.80  19.00  90.00   56
 31  ω    -37.00  -5.00   0.50    0.07    --  -43.80  38.00  60.00   64
 32  ω    -49.00 -14.00   0.50    0.28    --  -90.25  45.00-180.00   70
 33  ω   -101.00 -21.00   0.50    0.28    --  -90.25  77.00  60.00  160
 34  ω    -51.00 -14.00   0.50    0.28    --  -90.25  45.00   0.00   74
 35  ω    -51.00 -26.00   0.50    0.28    --  -90.25  45.00  60.00   50
 36  ω    -51.00 -16.00   0.50    0.28    --  -90.25  45.00 120.00   70
 37  ω   -143.00 -69.00   0.50    0.28    --  -90.25 -45.00  90.00  148
 38  ω   -161.00-109.00   0.50    0.28    --  -90.25 -61.00  60.00  104
 39  ω   -114.00 -71.00   0.50    0.07    --  -43.80-125.00  90.00   86
 40  ω   -115.00 -74.00   0.50    0.07    --  -43.80-125.00   0.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1082090000
_diffrn_orient_matrix_UB_12      0.0441318000
_diffrn_orient_matrix_UB_13      0.1198380000
_diffrn_orient_matrix_UB_21      0.0174532000
_diffrn_orient_matrix_UB_22      -0.1368580000
_diffrn_orient_matrix_UB_23      -0.0187828000
_diffrn_orient_matrix_UB_31      0.0958157000
_diffrn_orient_matrix_UB_32      0.0234729000
_diffrn_orient_matrix_UB_33      -0.0703768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13703
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.830
_diffrn_reflns_theta_min         4.024
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.250
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+9.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5163
_reflns_number_total             5299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03324k2.cif
_cod_data_source_block           exp_1830
_cod_depositor_comments
'Adding full bibliography for 7711711--7711714.cif.'
_cod_database_code               7711713
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'Fe Dy C O N'
_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   0.628
_shelx_estimated_absorpt_t_min   0.149
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N4(H4A), N1(H1), C10(H10), C14(H14), C9(H9), C8(H8), C13(H13),
  C4(H4), C11(H11), C16(H16), C15(H15), C21(H21), C20(H20), C19(H19), C6(H6),
 C7(H7), C22(H22), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.022
_oxdiff_exptl_absorpt_empirical_full_min 0.695
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
Mo1 Mo 0.23191(3) 0.07138(3) 0.00401(3) 0.02077(11) Uani 1 1 d . . . . .
Mo2 Mo 0.02437(4) -0.11963(3) -0.11106(3) 0.02273(12) Uani 1 1 d . . . . .
S3 S 0.30062(11) 0.25884(11) 0.30289(10) 0.0250(2) Uani 1 1 d . . . . .
S1 S 0.13043(11) 0.00172(12) -0.20393(11) 0.0265(3) Uani 1 1 d . . . . .
S2 S 0.13349(13) 0.16996(14) 0.31346(12) 0.0341(3) Uani 1 1 d . . . . .
O5 O 0.1045(3) -0.0153(3) 0.0609(3) 0.0228(7) Uani 1 1 d . . . . .
O1 O 0.1166(3) 0.2009(3) 0.0452(3) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.3129(3) 0.2349(3) -0.0228(3) 0.0235(7) Uani 1 1 d . . . . .
O3 O 0.3016(4) 0.4263(3) -0.0380(3) 0.0315(8) Uani 1 1 d . . . . .
O7 O 0.3334(4) 0.1786(3) 0.2000(3) 0.0294(8) Uani 1 1 d . . . . .
O4 O 0.3510(3) -0.0052(3) 0.0178(3) 0.0289(8) Uani 1 1 d . . . . .
O8 O 0.3943(4) 0.2698(4) 0.4178(4) 0.0381(9) Uani 1 1 d . . . . .
O6 O 0.0864(4) -0.2484(3) -0.1228(3) 0.0315(8) Uani 1 1 d . . . . .
O9 O 0.2889(4) 0.3829(4) 0.2901(4) 0.0354(9) Uani 1 1 d . . . . .
N2 N 0.7271(4) 0.1404(4) 0.6648(4) 0.0295(9) Uani 1 1 d . . . . .
H2 H 0.738768 0.070738 0.622224 0.035 Uiso 1 1 calc R U . . .
N3 N 0.6742(4) -0.0292(4) 0.4567(4) 0.0300(9) Uani 1 1 d . . . . .
N5 N 0.2659(4) 0.6887(4) 0.6858(4) 0.0272(9) Uani 1 1 d . . . . .
H5 H 0.216898 0.732800 0.656543 0.033 Uiso 1 1 calc R U . . .
N6 N 0.1019(4) 0.7095(4) 0.4961(4) 0.0306(9) Uani 1 1 d . . . . .
N4 N 0.2082(5) 0.5441(5) 0.4912(4) 0.0364(11) Uani 1 1 d . . . . .
H4A H 0.225631 0.480711 0.444434 0.044 Uiso 1 1 calc R U . . .
N1 N 0.5951(5) 0.1519(5) 0.4855(4) 0.0376(11) Uani 1 1 d . . . . .
H1 H 0.547610 0.195056 0.452687 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6019(5) 0.0417(5) 0.4069(5) 0.0281(10) Uani 1 1 d . . . . .
C1 C 0.1362(5) 0.3141(5) 0.0171(5) 0.0232(10) Uani 1 1 d . . . . .
C3 C 0.6517(5) 0.2047(5) 0.6080(5) 0.0275(10) Uani 1 1 d . . . . .
C2 C 0.2591(5) 0.3302(5) -0.0169(4) 0.0235(10) Uani 1 1 d . . . . .
C10 C 0.5474(5) -0.1076(5) 0.2102(5) 0.0303(11) Uani 1 1 d . . . . .
H10 H 0.506633 -0.133528 0.127098 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4057(5) 0.6609(6) 0.8546(5) 0.0324(12) Uani 1 1 d . . . . .
H14 H 0.448376 0.687852 0.937275 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2774(5) 0.5815(5) 0.6106(5) 0.0279(10) Uani 1 1 d . . . . .
C9 C 0.6192(5) -0.1830(5) 0.2606(5) 0.0318(11) Uani 1 1 d . . . . .
H9 H 0.625284 -0.260551 0.212662 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1126(5) 0.5955(5) 0.4352(5) 0.0296(11) Uani 1 1 d . . . . .
C8 C 0.6810(5) -0.1395(5) 0.3837(5) 0.0293(11) Uani 1 1 d . . . . .
H8 H 0.729667 -0.189080 0.417523 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3291(5) 0.7298(5) 0.8066(5) 0.0286(11) Uani 1 1 d . . . . .
H13 H 0.319828 0.804910 0.856140 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6341(5) 0.3181(5) 0.6755(5) 0.0331(12) Uani 1 1 d . . . . .
H4 H 0.583691 0.364121 0.637839 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5367(5) 0.0049(5) 0.2831(5) 0.0296(11) Uani 1 1 d . . . . .
H11 H 0.487519 0.055186 0.250985 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3582(5) 0.5101(5) 0.6569(5) 0.0351(12) Uani 1 1 d . . . . .
H16 H 0.369894 0.437268 0.605852 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4199(5) 0.5498(6) 0.7792(5) 0.0360(12) Uani 1 1 d . . . . .
H15 H 0.471661 0.501780 0.811949 0.043 Uiso 1 1 calc R U . . .
C21 C -0.0661(5) 0.6996(6) 0.3240(5) 0.0361(12) Uani 1 1 d . . . . .
H21 H -0.124844 0.738986 0.286917 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0570(5) 0.5792(6) 0.2632(5) 0.0348(12) Uani 1 1 d . . . . .
H20 H -0.111775 0.535283 0.186356 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0349(5) 0.5261(5) 0.3193(5) 0.0328(11) Uani 1 1 d . . . . .
H19 H 0.044586 0.446164 0.280759 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7678(6) 0.2933(6) 0.8557(5) 0.0380(13) Uani 1 1 d . . . . .
H6 H 0.806008 0.322555 0.939350 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7849(5) 0.1819(6) 0.7862(5) 0.0347(12) Uani 1 1 d . . . . .
H7 H 0.835781 0.135286 0.822299 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0125(5) 0.7601(6) 0.4393(5) 0.0333(12) Uani 1 1 d . . . . .
H22 H 0.003637 0.839534 0.480100 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6920(5) 0.3616(5) 0.7983(6) 0.0379(13) Uani 1 1 d . . . . .
H23 H 0.680570 0.437747 0.844024 0.045 Uiso 1 1 calc R U . . .
H1A H 0.143(5) 0.377(5) 0.085(5) 0.021(13) Uiso 1 1 d . . . . .
H1B H 0.077(6) 0.313(5) -0.044(6) 0.024(14) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
S1 Mo1 Mo2 54.26(3) . . ?
O5 Mo1 Mo2 46.82(10) . . ?
O5 Mo1 S1 99.53(10) . . ?
O5 Mo1 O1 74.40(13) . . ?
O5 Mo1 O2 148.53(13) . . ?
O5 Mo1 O7 87.69(13) . . ?
O1 Mo1 Mo2 90.75(9) . . ?
O1 Mo1 S1 94.62(11) . . ?
O1 Mo1 O7 78.20(14) . . ?
O2 Mo1 Mo2 137.28(9) . . ?
O2 Mo1 S1 86.66(10) . . ?
O2 Mo1 O1 74.36(13) . . ?
O2 Mo1 O7 82.36(13) . . ?
O7 Mo1 Mo2 134.32(9) . . ?
O7 Mo1 S1 168.16(10) . . ?
O4 Mo1 Mo2 103.02(12) . . ?
O4 Mo1 S1 103.53(13) . . ?
O4 Mo1 O5 105.96(16) . . ?
O4 Mo1 O1 161.41(16) . . ?
O4 Mo1 O2 102.41(15) . . ?
O4 Mo1 O7 83.23(16) . . ?
S1 Mo2 Mo1 54.25(3) . . ?
S1 Mo2 S2 78.72(4) . 2 ?
S2 Mo2 Mo1 130.79(4) 2 . ?
O5 Mo2 Mo1 90.58(8) 2 . ?
O5 Mo2 Mo1 45.99(9) . . ?
O5 Mo2 S1 96.52(8) 2 . ?
O5 Mo2 S1 98.72(10) . . ?
O5 Mo2 S2 152.57(10) . 2 ?
O5 Mo2 S2 80.29(9) 2 2 ?
O5 Mo2 O5 72.83(15) . 2 ?
O5 Mo2 O1 85.23(13) . 2 ?
O1 Mo2 Mo1 131.12(10) 2 . ?
O1 Mo2 S1 162.10(10) 2 . ?
O1 Mo2 S2 89.72(11) 2 2 ?
O1 Mo2 O5 67.82(12) 2 2 ?
O6 Mo2 Mo1 102.33(13) . . ?
O6 Mo2 S1 105.15(13) . . ?
O6 Mo2 S2 103.24(14) . 2 ?
O6 Mo2 O5 158.33(15) . 2 ?
O6 Mo2 O5 103.76(16) . . ?
O6 Mo2 O1 90.69(15) . 2 ?
O7 S3 S2 108.84(16) . . ?
O8 S3 S2 105.48(18) . . ?
O8 S3 O7 109.5(2) . . ?
O9 S3 S2 108.79(18) . . ?
O9 S3 O7 112.6(2) . . ?
O9 S3 O8 111.4(2) . . ?
Mo1 S1 Mo2 71.49(4) . . ?
S3 S2 Mo2 107.59(6) . 2 ?
Mo1 O5 Mo2 87.18(13) . . ?
Mo1 O5 Mo2 108.27(14) . 2 ?
Mo2 O5 Mo2 107.17(15) . 2 ?
Mo2 O1 Mo1 109.50(15) 2 . ?
C1 O1 Mo1 118.8(3) . . ?
C1 O1 Mo2 131.4(3) . 2 ?
C2 O2 Mo1 121.8(3) . . ?
S3 O7 Mo1 135.9(2) . . ?
C3 N2 H2 118.8 . . ?
C3 N2 C7 122.4(5) . . ?
C7 N2 H2 118.8 . . ?
C8 N3 C12 118.0(5) . . ?
C17 N5 H5 118.9 . . ?
C17 N5 C13 122.2(5) . . ?
C13 N5 H5 118.9 . . ?
C18 N6 C22 117.1(5) . . ?
C17 N4 H4A 115.9 . . ?
C17 N4 C18 128.3(4) . . ?
C18 N4 H4A 115.9 . . ?
C12 N1 H1 114.8 . . ?
C12 N1 C3 130.4(5) . . ?
C3 N1 H1 114.8 . . ?
N3 C12 N1 116.0(5) . . ?
N3 C12 C11 122.5(5) . . ?
N1 C12 C11 121.5(5) . . ?
O1 C1 C2 108.9(4) . . ?
O1 C1 H1A 107(4) . . ?
O1 C1 H1B 111(4) . . ?
C2 C1 H1A 110(4) . . ?
C2 C1 H1B 108(4) . . ?
H1A C1 H1B 113(5) . . ?
N2 C3 N1 117.4(5) . . ?
N2 C3 C4 119.3(5) . . ?
N1 C3 C4 123.4(5) . . ?
O2 C2 C1 114.9(4) . . ?
O3 C2 O2 123.5(5) . . ?
O3 C2 C1 121.6(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.1(5) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
N5 C17 N4 119.0(5) . . ?
N5 C17 C16 119.3(5) . . ?
N4 C17 C16 121.7(5) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 H9 120.9 . . ?
N6 C18 N4 117.7(5) . . ?
N6 C18 C19 123.8(5) . . ?
C19 C18 N4 118.5(5) . . ?
N3 C8 C9 123.2(5) . . ?
N3 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
N5 C13 H13 120.1 . . ?
C14 C13 N5 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C3 C4 H4 120.4 . . ?
C23 C4 C3 119.2(5) . . ?
C23 C4 H4 120.4 . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 118.1(5) . . ?
C10 C11 H11 121.0 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 H16 120.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(5) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 C21 118.6(5) . . ?
C19 C20 H20 120.7 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 H19 121.0 . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C23 118.6(5) . . ?
C23 C6 H6 120.7 . . ?
N2 C7 C6 119.7(5) . . ?
N2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N6 C22 C21 123.0(5) . . ?
N6 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C4 C23 C6 120.9(5) . . ?
C4 C23 H23 119.6 . . ?
C6 C23 H23 119.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 2.7167(5) . ?
Mo1 S1 2.3250(12) . ?
Mo1 O5 1.956(3) . ?
Mo1 O1 2.117(3) . ?
Mo1 O2 2.060(3) . ?
Mo1 O7 2.247(4) . ?
Mo1 O4 1.682(4) . ?
Mo2 S1 2.3254(12) . ?
Mo2 S2 2.4883(14) 2 ?
Mo2 O5 1.984(3) . ?
Mo2 O5 2.299(3) 2 ?
Mo2 O1 2.113(3) 2 ?
Mo2 O6 1.678(4) . ?
S3 S2 2.0338(18) . ?
S3 O7 1.476(4) . ?
S3 O8 1.471(4) . ?
S3 O9 1.459(4) . ?
O1 C1 1.394(6) . ?
O2 C2 1.294(6) . ?
O3 C2 1.224(6) . ?
N2 H2 0.8600 . ?
N2 C3 1.355(7) . ?
N2 C7 1.354(7) . ?
N3 C12 1.353(7) . ?
N3 C8 1.338(7) . ?
N5 H5 0.8600 . ?
N5 C17 1.343(6) . ?
N5 C13 1.361(7) . ?
N6 C18 1.335(7) . ?
N6 C22 1.345(7) . ?
N4 H4A 0.8600 . ?
N4 C17 1.364(7) . ?
N4 C18 1.396(7) . ?
N1 H1 0.8600 . ?
N1 C12 1.368(7) . ?
N1 C3 1.369(7) . ?
C12 C11 1.397(7) . ?
C1 C2 1.521(7) . ?
C1 H1A 0.90(6) . ?
C1 H1B 0.85(6) . ?
C3 C4 1.386(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.394(8) . ?
C10 C11 1.373(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.354(8) . ?
C14 C15 1.389(8) . ?
C17 C16 1.398(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.379(8) . ?
C18 C19 1.391(7) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C23 1.369(9) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.372(8) . ?
C15 H15 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.388(8) . ?
C21 C22 1.371(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(8) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.376(9) . ?
C6 C23 1.396(9) . ?
C7 H7 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
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
Mo1 O1 C1 C2 -11.1(5) . . . . ?
Mo1 O2 C2 O3 -176.4(4) . . . . ?
Mo1 O2 C2 C1 2.8(5) . . . . ?
Mo2 O1 C1 C2 175.3(3) 2 . . . ?
S2 S3 O7 Mo1 47.5(3) . . . . ?
O1 C1 C2 O2 5.4(6) . . . . ?
O1 C1 C2 O3 -175.3(4) . . . . ?
O8 S3 O7 Mo1 162.3(3) . . . . ?
O9 S3 O7 Mo1 -73.2(4) . . . . ?
N2 C3 C4 C23 -1.0(8) . . . . ?
N3 C12 C11 C10 -0.1(7) . . . . ?
N5 C17 C16 C15 2.3(8) . . . . ?
N6 C18 C19 C20 1.3(9) . . . . ?
N4 C17 C16 C15 -176.5(5) . . . . ?
N4 C18 C19 C20 -178.2(5) . . . . ?
N1 C12 C11 C10 -179.4(5) . . . . ?
N1 C3 C4 C23 178.2(5) . . . . ?
C12 N3 C8 C9 0.8(8) . . . . ?
C12 N1 C3 N2 -0.4(8) . . . . ?
C12 N1 C3 C4 -179.5(5) . . . . ?
C3 N2 C7 C6 -0.2(8) . . . . ?
C3 N1 C12 N3 1.2(8) . . . . ?
C3 N1 C12 C11 -179.4(5) . . . . ?
C3 C4 C23 C6 0.0(8) . . . . ?
C10 C9 C8 N3 0.6(8) . . . . ?
C17 N5 C13 C14 -0.7(8) . . . . ?
C17 N4 C18 N6 15.0(9) . . . . ?
C17 N4 C18 C19 -165.5(6) . . . . ?
C17 C16 C15 C14 -2.2(9) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C18 N6 C22 C21 0.2(8) . . . . ?
C18 N4 C17 N5 -7.8(9) . . . . ?
C18 N4 C17 C16 171.1(6) . . . . ?
C8 N3 C12 N1 178.3(5) . . . . ?
C8 N3 C12 C11 -1.1(7) . . . . ?
C13 N5 C17 N4 178.0(5) . . . . ?
C13 N5 C17 C16 -0.9(8) . . . . ?
C13 C14 C15 C16 0.7(9) . . . . ?
C11 C10 C9 C8 -1.8(7) . . . . ?
C15 C14 C13 N5 0.8(8) . . . . ?
C21 C20 C19 C18 1.1(8) . . . . ?
C20 C21 C22 N6 2.1(9) . . . . ?
C7 N2 C3 N1 -178.1(5) . . . . ?
C7 N2 C3 C4 1.1(7) . . . . ?
C7 C6 C23 C4 0.9(9) . . . . ?
C22 N6 C18 N4 177.6(5) . . . . ?
C22 N6 C18 C19 -1.9(8) . . . . ?
C22 C21 C20 C19 -2.7(8) . . . . ?
C23 C6 C7 N2 -0.8(8) . . . . ?
