#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:42:39 +0300 (Fri, 05 May 2023) $
#$Revision: 283349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711714.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_7711714
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         'C44 H50 Mo16 N24 Na2 O46'
_chemical_formula_sum            'C44 H50 Mo16 N24 Na2 O46'
_chemical_formula_weight         3232.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                90
_cell_angle_beta                 121.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.6195(7)
_cell_length_b                   13.79520(10)
_cell_length_c                   20.6277(3)
_cell_measurement_reflns_used    14923
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.4490
_cell_measurement_theta_min      2.3750
_cell_volume                     10593.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  22.00   0.50    1.30    --    0.00  50.00 -39.00   52
  2  ω     29.00  71.00   0.50    1.30    --    0.00  50.00 -39.00   84
  3  ω   -169.00-122.00   0.50    6.00    --  -96.86 -50.00 174.00   94
  4  ω    -53.00 -25.00   0.50    6.00    --  -96.86  50.00 -39.00   56
  5  ω     85.00 152.00   0.50    6.00    --   96.86  50.00 -39.00  134
  6  ω     27.00  59.00   0.50    6.00    --   96.86 -50.00 174.00   64
  7  ω    -16.00  29.00   0.50    1.30    --    0.00 -99.00  60.00   90
  8  ω    -54.00  12.00   0.50    1.30    --    0.00 -50.00 174.00  132
  9  ω   -168.00 -85.00   0.50    6.00    --  -96.86 -57.00 120.00  166
 10  ω    -63.00 -28.00   0.50    6.00    --  -96.86  57.00 -90.00   70
 11  ω    -64.00 -26.00   0.50    6.00    --  -96.86  57.00  90.00   76
 12  ω    -62.00 -26.00   0.50    6.00    --  -96.86  57.00 150.00   72
 13  ω    -64.00 -39.00   0.50    6.00    --  -96.86  57.00   0.00   50
 14  ω    -64.00 -36.00   0.50    6.00    --  -96.86  57.00 120.00   56
 15  ω    -63.00 -26.00   0.50    6.00    --  -96.86  57.00  60.00   74
 16  ω     25.00  62.00   0.50    6.00    --   96.86 -99.00 150.00   74
 17  ω     30.00  60.00   0.50    6.00    --   96.86 -57.00 150.00   60
 18  ω    133.00 158.00   0.50    6.00    --   96.86  57.00-120.00   50
 19  ω     88.00 115.00   0.50    6.00    --   96.86 125.00-180.00   54
 20  ω    139.00 164.00   0.50    6.00    --   96.86 125.00-180.00   50
 21  ω     42.00  67.00   0.50    6.00    --   96.86 -57.00 120.00   50
 22  ω     37.00  64.00   0.50    6.00    --   96.86 -57.00-120.00   54
 23  ω     75.00 104.00   0.50    6.00    --   96.86 -99.00 150.00   58
 24  ω     25.00  70.00   0.50    6.00    --   96.86 -99.00  60.00   90
 25  ω     83.00 121.00   0.50    6.00    --   96.86  57.00-120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373286000
_diffrn_orient_matrix_UB_12      0.0258446000
_diffrn_orient_matrix_UB_13      -0.0139645000
_diffrn_orient_matrix_UB_21      0.0177524000
_diffrn_orient_matrix_UB_22      0.0628161000
_diffrn_orient_matrix_UB_23      0.0723499000
_diffrn_orient_matrix_UB_31      -0.0017137000
_diffrn_orient_matrix_UB_32      0.0886525000
_diffrn_orient_matrix_UB_33      -0.0472264000
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30981
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.073
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       plate
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10101
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0893P)²+15.5338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8156
_reflns_number_total             10101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03324k2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7711711--7711714.cif.'
_cod_database_code               7711714
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C44H50Mo16N24O44
_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   0.649
_shelx_estimated_absorpt_t_min   0.301
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
2. Restrained distances
 O16-H16
 0.87 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N12(H12), C7(H7), C15(H15), C6(H6A), C14(H14), C16(H16A), C8(H8),
 C13(H13), C5(H5), C11(H11), C9(H9), C10(H10), C12(H12A), C17(H17), C22(H22),
 C18(H18), C19(H19), C21(H21), C20(H20)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_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 1.663
_oxdiff_exptl_absorpt_empirical_full_min 0.704
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.25789(2) 0.32139(3) 0.54862(3) 0.02736(12) Uani 1 1 d . . . . .
Mo2 Mo 0.28412(2) 0.31622(3) 0.46292(3) 0.02830(12) Uani 1 1 d . . . . .
Mo3 Mo 0.32421(2) 0.06003(4) 0.48073(3) 0.03144(13) Uani 1 1 d . . . . .
Mo6 Mo 0.35732(2) 0.33054(4) 0.67764(3) 0.03190(13) Uani 1 1 d . . . . .
Mo7 Mo 0.38621(2) 0.28683(4) 0.53150(3) 0.03515(14) Uani 1 1 d . . . . .
Mo5 Mo 0.37777(2) 0.15243(4) 0.69200(3) 0.03288(13) Uani 1 1 d . . . . .
Mo8 Mo 0.36289(2) 0.46180(4) 0.51685(3) 0.03577(14) Uani 1 1 d . . . . .
Mo4 Mo 0.39231(2) 0.02495(4) 0.54304(3) 0.03713(14) Uani 1 1 d . . . . .
O3 O 0.29042(11) 0.1754(3) 0.4585(2) 0.0306(9) Uani 1 1 d . . . . .
O2 O 0.30875(11) 0.3308(3) 0.5724(2) 0.0312(9) Uani 1 1 d . . . . .
O1 O 0.26906(11) 0.1751(3) 0.5685(2) 0.0296(9) Uani 1 1 d . . . . .
O5 O 0.36590(12) 0.1478(3) 0.5133(3) 0.0360(10) Uani 1 1 d . . . . .
O13 O 0.33659(12) 0.3390(3) 0.4846(2) 0.0327(9) Uani 1 1 d . . . . .
O16 O 0.33361(12) 0.0988(3) 0.5926(2) 0.0332(9) Uani 1 1 d D . . . .
H16 H 0.3131(10) 0.110(5) 0.589(4) 0.040 Uiso 1 1 d D U . . .
O20 O 0.36090(13) 0.4614(3) 0.6215(2) 0.0371(10) Uani 1 1 d . . . . .
O9 O 0.38086(12) 0.2593(3) 0.6318(2) 0.0371(10) Uani 1 1 d . . . . .
O8 O 0.34299(12) 0.2154(3) 0.7093(2) 0.0345(10) Uani 1 1 d . . . . .
O12 O 0.41084(13) 0.4048(4) 0.5849(3) 0.0420(11) Uani 1 1 d . . . . .
O6 O 0.31183(13) 0.0395(3) 0.3905(3) 0.0397(10) Uani 1 1 d . . . . .
O17 O 0.40390(12) 0.0525(3) 0.6578(3) 0.0381(10) Uani 1 1 d . . . . .
O4 O 0.35314(13) -0.0535(3) 0.5347(3) 0.0393(10) Uani 1 1 d . . . . .
O21 O 0.38280(14) 0.5978(4) 0.5688(3) 0.0478(12) Uani 1 1 d . . . . .
O10 O 0.41619(13) 0.1584(4) 0.7787(3) 0.0425(11) Uani 1 1 d . . . . .
N7 N 0.24917(14) 0.0208(4) 0.4542(3) 0.0312(11) Uani 1 1 d . . . . .
O18 O 0.42652(14) -0.0883(4) 0.6101(3) 0.0477(12) Uani 1 1 d . . . . .
O7 O 0.39636(14) -0.0101(4) 0.4702(3) 0.0464(12) Uani 1 1 d . . . . .
N3 N 0.27987(15) 0.4678(4) 0.4398(3) 0.0335(11) Uani 1 1 d . . . . .
O14 O 0.39022(13) 0.2837(4) 0.4540(3) 0.0429(11) Uani 1 1 d . . . . .
O11 O 0.39098(13) 0.3757(3) 0.7600(3) 0.0418(11) Uani 1 1 d . . . . .
O15 O 0.36706(13) 0.4969(4) 0.4435(3) 0.0440(11) Uani 1 1 d . . . . .
N2 N 0.31956(14) 0.3941(4) 0.7035(3) 0.0348(12) Uani 1 1 d . . . . .
N1 N 0.28483(15) 0.3604(4) 0.6687(3) 0.0316(11) Uani 1 1 d . . . . .
N8 N 0.28118(14) -0.0212(4) 0.4749(3) 0.0324(11) Uani 1 1 d . . . . .
N4 N 0.30972(15) 0.5243(4) 0.4646(3) 0.0347(12) Uani 1 1 d . . . . .
N10 N 0.43669(15) 0.2159(4) 0.5996(3) 0.0415(13) Uani 1 1 d . . . . .
N6 N 0.22603(16) 0.3339(4) 0.2873(3) 0.0350(12) Uani 1 1 d . . . . .
H6 H 0.208860 0.335281 0.297727 0.042 Uiso 1 1 calc R U . . .
N11 N 0.36297(16) 0.0178(4) 0.7295(3) 0.0386(12) Uani 1 1 d . . . . .
N9 N 0.43935(15) 0.1181(4) 0.5892(3) 0.0417(13) Uani 1 1 d . . . . .
N5 N 0.26129(16) 0.3173(4) 0.3396(3) 0.0345(12) Uani 1 1 d . . . . .
O19 O 0.46121(19) -0.1515(5) 0.7237(4) 0.0750(19) Uani 1 1 d . . . . .
O22 O 0.3915(3) 0.7031(5) 0.6566(4) 0.100(3) Uani 1 1 d . . . . .
N12 N 0.35404(19) -0.0643(4) 0.6886(4) 0.0527(16) Uani 1 1 d . . . . .
H12 H 0.353294 -0.071188 0.645413 0.063 Uiso 1 1 calc R U . . .
C7 C 0.27083(19) 0.3921(5) 0.7089(3) 0.0348(14) Uani 1 1 d . . . . .
H7 H 0.246818 0.381402 0.696264 0.042 Uiso 1 1 calc R U . . .
C15 C 0.24082(18) -0.1384(4) 0.4437(4) 0.0343(14) Uani 1 1 d . . . . .
H15 H 0.229794 -0.200377 0.434392 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2967(2) 0.4432(5) 0.7719(4) 0.0413(16) Uani 1 1 d . . . . .
H6A H 0.294262 0.472005 0.810873 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2249(2) -0.0488(4) 0.4343(4) 0.0349(14) Uani 1 1 d . . . . .
H14 H 0.200154 -0.038570 0.416224 0.042 Uiso 1 1 calc R U . . .
C16 C 0.27650(19) -0.1177(4) 0.4698(4) 0.0361(14) Uani 1 1 d . . . . .
H16A H 0.294761 -0.164412 0.482139 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2505(2) 0.5238(5) 0.3972(4) 0.0367(14) Uani 1 1 d . . . . .
H8 H 0.226342 0.502369 0.373774 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2209(2) 0.3474(5) 0.2194(4) 0.0446(17) Uani 1 1 d . . . . .
H13 H 0.198529 0.359365 0.174151 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3264(2) 0.4426(5) 0.7654(4) 0.0403(15) Uani 1 1 d . . . . .
H5 H 0.348720 0.472615 0.800138 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2783(2) 0.3222(5) 0.3023(4) 0.0378(15) Uani 1 1 d . . . . .
H11 H 0.303419 0.314081 0.324388 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2611(2) 0.6169(5) 0.3930(4) 0.0417(16) Uani 1 1 d . . . . .
H9 H 0.246184 0.670800 0.366570 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2981(2) 0.6139(5) 0.4358(4) 0.0377(14) Uani 1 1 d . . . . .
H10 H 0.313337 0.667522 0.443945 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3730(2) 0.5461(5) 0.6665(4) 0.0426(16) Uani 1 1 d . . . . .
H3A H 0.394301 0.530330 0.716739 0.051 Uiso 1 1 calc R U . . .
H3B H 0.353948 0.570577 0.674540 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4413(2) -0.0867(5) 0.6824(5) 0.0483(18) Uani 1 1 d . . . . .
C12 C 0.2538(2) 0.3412(5) 0.2253(4) 0.0470(18) Uani 1 1 d . . . . .
H12A H 0.258749 0.348195 0.185819 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4328(2) -0.0024(6) 0.7154(4) 0.0514(19) Uani 1 1 d . . . . .
H1A H 0.426385 -0.025840 0.752176 0.062 Uiso 1 1 calc R U . . .
H1B H 0.454287 0.039513 0.743091 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4742(2) 0.0972(6) 0.6228(5) 0.0508(19) Uani 1 1 d . . . . .
H17 H 0.483469 0.034635 0.623677 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3622(2) 0.0000(6) 0.7915(4) 0.0504(19) Uani 1 1 d . . . . .
H22 H 0.368363 0.044439 0.831720 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4950(2) 0.1788(6) 0.6563(6) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.520464 0.183687 0.684661 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4701(2) 0.2513(6) 0.6388(5) 0.0525(19) Uani 1 1 d . . . . .
H19 H 0.475830 0.317450 0.652679 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3826(3) 0.6220(6) 0.6296(5) 0.060(2) Uani 1 1 d . . . . .
C21 C 0.3507(4) -0.0957(8) 0.7878(7) 0.089(4) Uani 1 1 d . . . . .
H21 H 0.346717 -0.127198 0.823772 0.107 Uiso 1 1 calc R U . . .
C20 C 0.3463(3) -0.1351(7) 0.7234(7) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.339277 -0.199666 0.706052 0.092 Uiso 1 1 calc R U . . .
Na1 Na 0.3625(2) 0.7736(5) 0.4786(5) 0.147(3) Uani 1 1 d . . . . .
O1W O 0.3809(4) 0.7789(11) 0.3742(6) 0.161(5) Uani 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'
Na Na 0.1353 0.1239 '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'
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
Mo2 Mo1 Mo1 58.99(2) 7_556 7_556 ?
Mo2 Mo1 Mo1 59.10(2) . 7_556 ?
Mo2 Mo1 Mo2 118.09(2) . 7_556 ?
O3 Mo1 Mo1 96.41(12) 7_556 7_556 ?
O3 Mo1 Mo2 49.14(12) 7_556 7_556 ?
O3 Mo1 Mo2 140.35(12) 7_556 . ?
O3 Mo1 O1 88.79(17) 7_556 7_556 ?
O3 Mo1 O1 99.41(17) 7_556 . ?
O3 Mo1 N7 81.42(18) 7_556 7_556 ?
O3 Mo1 N1 90.07(19) 7_556 . ?
O2 Mo1 Mo1 92.94(12) . 7_556 ?
O2 Mo1 Mo2 48.44(12) . . ?
O2 Mo1 Mo2 135.66(12) . 7_556 ?
O2 Mo1 O3 170.15(17) . 7_556 ?
O2 Mo1 O1 99.58(17) . 7_556 ?
O2 Mo1 O1 84.20(17) . . ?
O2 Mo1 N7 93.67(18) . 7_556 ?
O2 Mo1 N1 80.46(19) . . ?
O1 Mo1 Mo1 50.36(11) . 7_556 ?
O1 Mo1 Mo1 50.43(11) 7_556 7_556 ?
O1 Mo1 Mo2 88.06(12) . . ?
O1 Mo1 Mo2 88.02(11) 7_556 7_556 ?
O1 Mo1 Mo2 51.60(13) 7_556 . ?
O1 Mo1 Mo2 51.53(12) . 7_556 ?
O1 Mo1 O1 100.79(14) 7_556 . ?
O1 Mo1 N7 87.68(17) 7_556 7_556 ?
O1 Mo1 N7 171.49(17) . 7_556 ?
O1 Mo1 N1 164.37(17) 7_556 . ?
O1 Mo1 N1 94.77(17) . . ?
N7 Mo1 Mo1 138.10(13) 7_556 7_556 ?
N7 Mo1 Mo2 130.44(14) 7_556 7_556 ?
N7 Mo1 Mo2 96.70(14) 7_556 . ?
N1 Mo1 Mo1 145.11(14) . 7_556 ?
N1 Mo1 Mo2 128.32(15) . . ?
N1 Mo1 Mo2 102.95(14) . 7_556 ?
N1 Mo1 N7 76.74(19) . 7_556 ?
Mo1 Mo2 Mo1 61.91(2) . 7_556 ?
O3 Mo2 Mo1 100.56(13) . . ?
O3 Mo2 Mo1 51.37(13) . 7_556 ?
O3 Mo2 O1 101.78(17) . 7_556 ?
O3 Mo2 O13 89.67(17) . . ?
O3 Mo2 N3 162.67(19) . . ?
O3 Mo2 N5 86.73(18) . . ?
O2 Mo2 Mo1 96.92(13) . 7_556 ?
O2 Mo2 Mo1 50.87(13) . . ?
O2 Mo2 O3 98.66(17) . . ?
O2 Mo2 O1 102.13(17) . 7_556 ?
O2 Mo2 O13 81.75(17) . . ?
O2 Mo2 N3 95.14(18) . . ?
O2 Mo2 N5 171.5(2) . . ?
O1 Mo2 Mo1 51.74(11) 7_556 7_556 ?
O1 Mo2 Mo1 51.74(11) 7_556 . ?
O1 Mo2 O13 167.09(16) 7_556 . ?
O1 Mo2 N3 85.41(19) 7_556 . ?
O1 Mo2 N5 83.01(19) 7_556 . ?
O13 Mo2 Mo1 140.59(11) . 7_556 ?
O13 Mo2 Mo1 132.39(12) . . ?
O13 Mo2 N3 82.0(2) . . ?
O13 Mo2 N5 91.81(19) . . ?
N3 Mo2 Mo1 96.28(15) . . ?
N3 Mo2 Mo1 137.02(16) . 7_556 ?
N3 Mo2 N5 78.45(19) . . ?
N5 Mo2 Mo1 134.74(16) . . ?
N5 Mo2 Mo1 91.54(15) . 7_556 ?
O3 Mo3 Mo4 139.37(12) . . ?
O3 Mo3 O16 76.37(16) . . ?
O3 Mo3 N8 83.49(18) . . ?
O5 Mo3 Mo4 48.45(13) . . ?
O5 Mo3 O3 91.53(18) . . ?
O5 Mo3 O16 81.90(18) . . ?
O5 Mo3 N8 164.03(19) . . ?
O16 Mo3 Mo4 89.22(12) . . ?
O6 Mo3 Mo4 98.17(17) . . ?
O6 Mo3 O3 96.0(2) . . ?
O6 Mo3 O5 100.8(2) . . ?
O6 Mo3 O16 172.1(2) . . ?
O6 Mo3 O4 103.7(2) . . ?
O6 Mo3 N8 94.8(2) . . ?
O4 Mo3 Mo4 48.38(14) . . ?
O4 Mo3 O3 157.54(19) . . ?
O4 Mo3 O5 95.20(19) . . ?
O4 Mo3 O16 83.39(18) . . ?
O4 Mo3 N8 84.2(2) . . ?
N8 Mo3 Mo4 132.55(14) . . ?
N8 Mo3 O16 82.18(18) . . ?
O2 Mo6 Mo5 102.88(11) . . ?
O2 Mo6 O20 76.33(16) . . ?
O2 Mo6 N2 76.52(18) . . ?
O20 Mo6 Mo5 136.84(13) . . ?
O9 Mo6 Mo5 49.28(13) . . ?
O9 Mo6 O2 90.12(17) . . ?
O9 Mo6 O20 87.67(18) . . ?
O9 Mo6 N2 165.69(19) . . ?
O8 Mo6 Mo5 48.23(14) . . ?
O8 Mo6 O2 91.20(17) . . ?
O8 Mo6 O20 167.21(18) . . ?
O8 Mo6 O9 95.28(19) . . ?
O8 Mo6 N2 80.1(2) . . ?
O11 Mo6 Mo5 99.75(17) . . ?
O11 Mo6 O2 157.3(2) . . ?
O11 Mo6 O20 87.9(2) . . ?
O11 Mo6 O9 105.6(2) . . ?
O11 Mo6 O8 103.2(2) . . ?
O11 Mo6 N2 88.7(2) . . ?
N2 Mo6 Mo5 128.32(15) . . ?
N2 Mo6 O20 94.00(19) . . ?
O5 Mo7 Mo8 138.06(13) . . ?
O5 Mo7 O9 76.58(17) . . ?
O5 Mo7 N10 83.8(2) . . ?
O13 Mo7 Mo8 48.76(12) . . ?
O13 Mo7 O5 89.55(18) . . ?
O13 Mo7 O9 84.21(17) . . ?
O13 Mo7 N10 166.8(2) . . ?
O9 Mo7 Mo8 92.45(12) . . ?
O12 Mo7 Mo8 49.47(15) . . ?
O12 Mo7 O5 159.87(18) . . ?
O12 Mo7 O13 96.48(19) . . ?
O12 Mo7 O9 84.92(18) . . ?
O12 Mo7 N10 86.3(2) . . ?
O14 Mo7 Mo8 98.13(17) . . ?
O14 Mo7 O5 92.9(2) . . ?
O14 Mo7 O13 99.9(2) . . ?
O14 Mo7 O9 168.8(2) . . ?
O14 Mo7 O12 104.9(2) . . ?
O14 Mo7 N10 91.8(2) . . ?
N10 Mo7 Mo8 135.71(16) . . ?
N10 Mo7 O9 83.2(2) . . ?
O16 Mo5 Mo6 97.94(12) . . ?
O16 Mo5 O17 79.90(18) . . ?
O16 Mo5 N11 76.08(19) . . ?
O9 Mo5 Mo6 49.44(14) . . ?
O9 Mo5 O16 88.71(17) . . ?
O9 Mo5 O17 92.96(19) . . ?
O9 Mo5 N11 164.7(2) . . ?
O8 Mo5 Mo6 48.39(13) . . ?
O8 Mo5 O16 85.92(18) . . ?
O8 Mo5 O9 95.60(19) . . ?
O8 Mo5 O17 163.25(19) . . ?
O8 Mo5 N11 85.0(2) . . ?
O17 Mo5 Mo6 142.38(13) . . ?
O17 Mo5 N11 82.9(2) . . ?
O10 Mo5 Mo6 99.62(17) . . ?
O10 Mo5 O16 162.0(2) . . ?
O10 Mo5 O9 105.8(2) . . ?
O10 Mo5 O8 102.8(2) . . ?
O10 Mo5 O17 88.6(2) . . ?
O10 Mo5 N11 88.9(2) . . ?
N11 Mo5 Mo6 133.42(15) . . ?
O13 Mo8 Mo7 49.79(13) . . ?
O13 Mo8 O20 90.88(17) . . ?
O13 Mo8 O12 96.45(19) . . ?
O13 Mo8 O21 162.7(2) . . ?
O13 Mo8 N4 83.65(19) . . ?
O20 Mo8 Mo7 95.60(12) . . ?
O12 Mo8 Mo7 48.41(14) . . ?
O12 Mo8 O20 82.59(19) . . ?
O12 Mo8 O21 89.4(2) . . ?
O12 Mo8 N4 167.4(2) . . ?
O21 Mo8 Mo7 137.80(15) . . ?
O21 Mo8 O20 73.75(18) . . ?
O21 Mo8 N4 87.1(2) . . ?
O15 Mo8 Mo7 98.82(18) . . ?
O15 Mo8 O13 105.2(2) . . ?
O15 Mo8 O20 163.1(2) . . ?
O15 Mo8 O12 100.5(2) . . ?
O15 Mo8 O21 89.6(2) . . ?
O15 Mo8 N4 91.6(2) . . ?
N4 Mo8 Mo7 133.42(14) . . ?
N4 Mo8 O20 84.80(19) . . ?
Mo3 Mo4 Na1 84.25(14) . 1_545 ?
O5 Mo4 Mo3 49.39(13) . . ?
O5 Mo4 O17 87.42(18) . . ?
O5 Mo4 O18 161.34(19) . . ?
O5 Mo4 N9 83.8(2) . . ?
O5 Mo4 Na1 131.26(19) . 1_545 ?
O17 Mo4 Mo3 93.62(12) . . ?
O17 Mo4 Na1 113.12(17) . 1_545 ?
O4 Mo4 Mo3 48.44(13) . . ?
O4 Mo4 O5 96.16(19) . . ?
O4 Mo4 O17 83.64(19) . . ?
O4 Mo4 O18 86.2(2) . . ?
O4 Mo4 N9 161.5(2) . . ?
O4 Mo4 Na1 47.27(18) . 1_545 ?
O18 Mo4 Mo3 134.47(15) . . ?
O18 Mo4 O17 74.42(18) . . ?
O18 Mo4 N9 88.1(2) . . ?
O18 Mo4 Na1 62.4(2) . 1_545 ?
O7 Mo4 Mo3 103.79(17) . . ?
O7 Mo4 O5 106.8(2) . . ?
O7 Mo4 O17 162.2(2) . . ?
O7 Mo4 O4 104.9(2) . . ?
O7 Mo4 O18 90.3(2) . . ?
O7 Mo4 N9 92.7(2) . . ?
O7 Mo4 Na1 65.7(2) . 1_545 ?
N9 Mo4 Mo3 133.01(16) . . ?
N9 Mo4 O17 77.9(2) . . ?
N9 Mo4 Na1 141.8(2) . 1_545 ?
Mo1 O3 Mo3 129.0(2) 7_556 . ?
Mo2 O3 Mo1 79.49(15) . 7_556 ?
Mo2 O3 Mo3 148.8(2) . . ?
Mo1 O2 Mo6 130.0(2) . . ?
Mo2 O2 Mo1 80.69(16) . . ?
Mo2 O2 Mo6 148.4(2) . . ?
Mo1 O1 Mo1 79.21(14) 7_556 . ?
Mo2 O1 Mo1 76.73(15) 7_556 . ?
Mo2 O1 Mo1 76.66(14) 7_556 7_556 ?
Mo3 O5 Mo7 149.1(2) . . ?
Mo4 O5 Mo3 82.16(17) . . ?
Mo4 O5 Mo7 128.3(2) . . ?
Mo7 O13 Mo2 146.4(2) . . ?
Mo8 O13 Mo2 125.3(2) . . ?
Mo8 O13 Mo7 81.45(17) . . ?
Mo3 O16 H16 109(5) . . ?
Mo5 O16 Mo3 133.8(2) . . ?
Mo5 O16 H16 114(5) . . ?
Mo6 O20 Mo8 124.6(2) . . ?
C3 O20 Mo6 116.0(4) . . ?
C3 O20 Mo8 116.7(4) . . ?
Mo6 O9 Mo7 133.5(2) . . ?
Mo5 O9 Mo6 81.28(18) . . ?
Mo5 O9 Mo7 141.6(2) . . ?
Mo5 O8 Mo6 83.38(18) . . ?
Mo7 O12 Mo8 82.13(18) . . ?
Mo5 O17 Mo4 127.6(2) . . ?
C1 O17 Mo5 117.6(4) . . ?
C1 O17 Mo4 114.7(4) . . ?
Mo3 O4 Na1 130.0(3) . 1_545 ?
Mo4 O4 Mo3 83.19(18) . . ?
Mo4 O4 Na1 101.6(3) . 1_545 ?
Mo8 O21 Na1 120.7(3) . . ?
C4 O21 Mo8 120.7(5) . . ?
C4 O21 Na1 104.5(5) . . ?
N8 N7 Mo1 122.6(4) . 7_556 ?
C14 N7 Mo1 129.1(4) . 7_556 ?
C14 N7 N8 108.2(5) . . ?
C2 O18 Mo4 120.6(5) . . ?
N4 N3 Mo2 121.3(4) . . ?
C8 N3 Mo2 130.3(5) . . ?
C8 N3 N4 108.2(5) . . ?
N1 N2 Mo6 120.4(4) . . ?
C5 N2 Mo6 128.4(5) . . ?
C5 N2 N1 107.9(6) . . ?
N2 N1 Mo1 118.1(4) . . ?
C7 N1 Mo1 129.4(4) . . ?
C7 N1 N2 107.5(5) . . ?
N7 N8 Mo3 121.6(4) . . ?
C16 N8 Mo3 128.2(5) . . ?
C16 N8 N7 108.0(5) . . ?
N3 N4 Mo8 121.6(4) . . ?
C10 N4 Mo8 130.0(5) . . ?
C10 N4 N3 106.9(5) . . ?
N9 N10 Mo7 119.2(4) . . ?
C19 N10 Mo7 131.0(5) . . ?
C19 N10 N9 107.3(6) . . ?
N5 N6 H6 124.4 . . ?
C13 N6 H6 124.4 . . ?
C13 N6 N5 111.2(6) . . ?
N12 N11 Mo5 121.8(5) . . ?
C22 N11 Mo5 130.4(5) . . ?
C22 N11 N12 107.8(6) . . ?
N10 N9 Mo4 120.6(4) . . ?
C17 N9 Mo4 131.3(5) . . ?
C17 N9 N10 107.2(6) . . ?
N6 N5 Mo2 124.2(4) . . ?
C11 N5 Mo2 128.5(5) . . ?
C11 N5 N6 106.0(5) . . ?
N11 N12 H12 124.9 . . ?
N11 N12 C20 110.3(8) . . ?
C20 N12 H12 124.9 . . ?
N1 C7 H7 125.1 . . ?
N1 C7 C6 109.7(6) . . ?
C6 C7 H7 125.1 . . ?
C14 C15 H15 127.7 . . ?
C14 C15 C16 104.6(6) . . ?
C16 C15 H15 127.7 . . ?
C7 C6 H6A 127.7 . . ?
C5 C6 C7 104.7(6) . . ?
C5 C6 H6A 127.7 . . ?
N7 C14 C15 110.0(6) . . ?
N7 C14 H14 125.0 . . ?
C15 C14 H14 125.0 . . ?
N8 C16 C15 109.2(6) . . ?
N8 C16 H16A 125.4 . . ?
C15 C16 H16A 125.4 . . ?
N3 C8 H8 125.1 . . ?
N3 C8 C9 109.7(6) . . ?
C9 C8 H8 125.1 . . ?
N6 C13 H13 126.0 . . ?
N6 C13 C12 107.9(7) . . ?
C12 C13 H13 126.0 . . ?
N2 C5 C6 110.1(6) . . ?
N2 C5 H5 124.9 . . ?
C6 C5 H5 124.9 . . ?
N5 C11 H11 125.0 . . ?
N5 C11 C12 110.1(7) . . ?
C12 C11 H11 125.0 . . ?
C8 C9 H9 127.8 . . ?
C10 C9 C8 104.4(6) . . ?
C10 C9 H9 127.8 . . ?
N4 C10 C9 110.8(6) . . ?
N4 C10 H10 124.6 . . ?
C9 C10 H10 124.6 . . ?
O20 C3 H3A 109.4 . . ?
O20 C3 H3B 109.4 . . ?
O20 C3 C4 111.0(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
O18 C2 C1 116.8(6) . . ?
O19 C2 O18 122.8(8) . . ?
O19 C2 C1 120.4(8) . . ?
C13 C12 C11 104.8(6) . . ?
C13 C12 H12A 127.6 . . ?
C11 C12 H12A 127.6 . . ?
O17 C1 C2 111.0(6) . . ?
O17 C1 H1A 109.4 . . ?
O17 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N9 C17 H17 124.5 . . ?
N9 C17 C18 111.0(7) . . ?
C18 C17 H17 124.5 . . ?
N11 C22 H22 125.9 . . ?
N11 C22 C21 108.2(8) . . ?
C21 C22 H22 125.9 . . ?
C17 C18 H18 128.2 . . ?
C19 C18 C17 103.6(7) . . ?
C19 C18 H18 128.2 . . ?
N10 C19 C18 110.8(7) . . ?
N10 C19 H19 124.6 . . ?
C18 C19 H19 124.6 . . ?
O21 C4 C3 117.3(7) . . ?
O22 C4 O21 121.0(8) . . ?
O22 C4 C3 121.6(8) . . ?
C22 C21 H21 126.4 . . ?
C20 C21 C22 107.1(9) . . ?
C20 C21 H21 126.4 . . ?
N12 C20 C21 106.6(9) . . ?
N12 C20 H20 126.7 . . ?
C21 C20 H20 126.7 . . ?
O4 Na1 Mo4 31.15(13) 1_565 1_565 ?
O4 Na1 O21 120.9(3) 1_565 . ?
O21 Na1 Mo4 128.4(3) . 1_565 ?
O1W Na1 Mo4 93.9(3) . 1_565 ?
O1W Na1 O4 119.1(4) . 1_565 ?
O1W Na1 O21 115.0(4) . . ?
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 Mo1 2.6340(9) 7_556 ?
Mo1 Mo2 2.5588(7) . ?
Mo1 Mo2 2.5620(7) 7_556 ?
Mo1 O3 2.035(4) 7_556 ?
Mo1 O2 2.011(4) . ?
Mo1 O1 2.065(4) 7_556 ?
Mo1 O1 2.067(4) . ?
Mo1 N7 2.195(5) 7_556 ?
Mo1 N1 2.184(5) . ?
Mo2 O3 1.971(4) . ?
Mo2 O2 1.940(4) . ?
Mo2 O1 2.061(4) 7_556 ?
Mo2 O13 2.114(5) . ?
Mo2 N3 2.132(5) . ?
Mo2 N5 2.196(5) . ?
Mo3 Mo4 2.5944(7) . ?
Mo3 O3 2.052(4) . ?
Mo3 O5 1.988(5) . ?
Mo3 O16 2.190(4) . ?
Mo3 O6 1.670(5) . ?
Mo3 O4 1.955(4) . ?
Mo3 N8 2.135(6) . ?
Mo6 Mo5 2.5778(7) . ?
Mo6 O2 2.100(4) . ?
Mo6 O20 2.195(4) . ?
Mo6 O9 1.981(5) . ?
Mo6 O8 1.940(4) . ?
Mo6 O11 1.682(5) . ?
Mo6 N2 2.164(6) . ?
Mo7 Mo8 2.5753(8) . ?
Mo7 O5 2.063(4) . ?
Mo7 O13 1.989(5) . ?
Mo7 O9 2.232(5) . ?
Mo7 O12 1.944(5) . ?
Mo7 O14 1.697(5) . ?
Mo7 N10 2.134(6) . ?
Mo5 O16 2.084(4) . ?
Mo5 O9 1.976(5) . ?
Mo5 O8 1.935(5) . ?
Mo5 O17 2.129(5) . ?
Mo5 O10 1.700(5) . ?
Mo5 N11 2.232(6) . ?
Mo8 O13 1.958(4) . ?
Mo8 O20 2.205(5) . ?
Mo8 O12 1.976(5) . ?
Mo8 O21 2.110(5) . ?
Mo8 O15 1.686(5) . ?
Mo8 N4 2.163(6) . ?
Mo4 O5 1.960(4) . ?
Mo4 O17 2.182(5) . ?
Mo4 O4 1.953(5) . ?
Mo4 O18 2.105(5) . ?
Mo4 O7 1.674(5) . ?
Mo4 N9 2.175(6) . ?
Mo4 Na1 3.699(7) 1_545 ?
O16 H16 0.867(10) . ?
O20 C3 1.412(8) . ?
O17 C1 1.418(8) . ?
O4 Na1 2.774(8) 1_545 ?
O21 C4 1.302(10) . ?
O21 Na1 2.900(9) . ?
N7 N8 1.358(7) . ?
N7 C14 1.327(8) . ?
O18 C2 1.278(9) . ?
N3 N4 1.367(8) . ?
N3 C8 1.355(8) . ?
N2 N1 1.376(7) . ?
N2 C5 1.330(8) . ?
N1 C7 1.334(8) . ?
N8 C16 1.343(8) . ?
N4 C10 1.350(8) . ?
N10 N9 1.381(9) . ?
N10 C19 1.336(9) . ?
N6 H6 0.8800 . ?
N6 N5 1.361(8) . ?
N6 C13 1.313(9) . ?
N11 N12 1.343(8) . ?
N11 C22 1.321(9) . ?
N9 C17 1.331(9) . ?
N5 C11 1.319(9) . ?
O19 C2 1.227(9) . ?
O22 C4 1.219(10) . ?
N12 H12 0.8800 . ?
N12 C20 1.353(12) . ?
C7 H7 0.9500 . ?
C7 C6 1.389(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(9) . ?
C15 C16 1.386(10) . ?
C6 H6A 0.9500 . ?
C6 C5 1.373(11) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.382(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(12) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.402(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(10) . ?
C10 H10 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.477(11) . ?
C2 C1 1.490(12) . ?
C12 H12A 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(12) . ?
C22 H22 0.9500 . ?
C22 C21 1.401(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(12) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.354(16) . ?
C20 H20 0.9500 . ?
Na1 O1W 2.661(11) . ?
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 N7 N8 Mo3 -15.1(6) 7_556 . . . ?
Mo1 N7 N8 C16 -179.3(4) 7_556 . . . ?
Mo1 N7 C14 C15 178.8(4) 7_556 . . . ?
Mo1 N1 C7 C6 -156.5(5) . . . . ?
Mo2 N3 N4 Mo8 7.6(6) . . . . ?
Mo2 N3 N4 C10 175.1(4) . . . . ?
Mo2 N3 C8 C9 -174.5(5) . . . . ?
Mo2 N5 C11 C12 -167.8(4) . . . . ?
Mo3 N8 C16 C15 -161.4(4) . . . . ?
Mo6 O20 C3 C4 166.4(6) . . . . ?
Mo6 N2 N1 Mo1 -39.2(6) . . . . ?
Mo6 N2 N1 C7 163.4(4) . . . . ?
Mo6 N2 C5 C6 -160.2(5) . . . . ?
Mo7 N10 N9 Mo4 -25.4(7) . . . . ?
Mo7 N10 N9 C17 164.3(5) . . . . ?
Mo7 N10 C19 C18 -162.6(6) . . . . ?
Mo5 O17 C1 C2 164.0(5) . . . . ?
Mo5 N11 N12 C20 179.8(6) . . . . ?
Mo5 N11 C22 C21 179.5(7) . . . . ?
Mo8 O20 C3 C4 3.8(8) . . . . ?
Mo8 O21 C4 O22 -174.3(8) . . . . ?
Mo8 O21 C4 C3 8.7(11) . . . . ?
Mo8 N4 C10 C9 166.5(5) . . . . ?
Mo4 O17 C1 C2 -17.2(8) . . . . ?
Mo4 O18 C2 O19 179.4(7) . . . . ?
Mo4 O18 C2 C1 0.7(10) . . . . ?
Mo4 N9 C17 C18 -168.3(6) . . . . ?
O20 C3 C4 O21 -7.9(11) . . . . ?
O20 C3 C4 O22 175.1(9) . . . . ?
N7 N8 C16 C15 1.5(7) . . . . ?
O18 C2 C1 O17 11.2(10) . . . . ?
N3 N4 C10 C9 0.5(8) . . . . ?
N3 C8 C9 C10 -0.7(8) . . . . ?
N2 N1 C7 C6 -2.5(7) . . . . ?
N1 N2 C5 C6 -0.9(8) . . . . ?
N1 C7 C6 C5 1.9(8) . . . . ?
N8 N7 C14 C15 1.7(7) . . . . ?
N4 N3 C8 C9 1.0(7) . . . . ?
N10 N9 C17 C18 0.6(9) . . . . ?
N6 N5 C11 C12 -0.5(7) . . . . ?
N6 C13 C12 C11 0.4(8) . . . . ?
N11 N12 C20 C21 -0.1(12) . . . . ?
N11 C22 C21 C20 2.8(13) . . . . ?
N9 N10 C19 C18 -1.4(9) . . . . ?
N9 C17 C18 C19 -1.4(10) . . . . ?
N5 N6 C13 C12 -0.8(8) . . . . ?
N5 C11 C12 C13 0.1(8) . . . . ?
O19 C2 C1 O17 -167.6(8) . . . . ?
N12 N11 C22 C21 -2.8(10) . . . . ?
C7 C6 C5 N2 -0.6(8) . . . . ?
C14 N7 N8 Mo3 162.2(4) . . . . ?
C14 N7 N8 C16 -2.0(7) . . . . ?
C14 C15 C16 N8 -0.4(8) . . . . ?
C16 C15 C14 N7 -0.8(7) . . . . ?
C8 N3 N4 Mo8 -168.3(4) . . . . ?
C8 N3 N4 C10 -0.9(7) . . . . ?
C8 C9 C10 N4 0.1(8) . . . . ?
C13 N6 N5 Mo2 168.8(4) . . . . ?
C13 N6 N5 C11 0.8(7) . . . . ?
C5 N2 N1 Mo1 159.5(4) . . . . ?
C5 N2 N1 C7 2.1(7) . . . . ?
C17 C18 C19 N10 1.7(10) . . . . ?
C22 N11 N12 C20 1.9(9) . . . . ?
C22 C21 C20 N12 -1.6(13) . . . . ?
C19 N10 N9 Mo4 170.8(5) . . . . ?
C19 N10 N9 C17 0.5(8) . . . . ?
Na1 O21 C4 O22 -34.3(12) . . . . ?
Na1 O21 C4 C3 148.7(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.006 0.008 1342 521 '52 H2O'
2 0.500 0.003 0.485 1342 521 '52 H2O'
