# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_7020_auto
_database_code_depnum_ccdc_archive 'CCDC 2237216'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H44 Mo8 N40 O20, 2(O), 26[H2O]'
_chemical_formula_sum            'C16 H42 Mo8 N40 O22'
_chemical_formula_weight         1914.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo C O N'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.2829(9)
_cell_length_b                   20.7000(9)
_cell_length_c                   10.4480(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.276(5)
_cell_angle_gamma                90
_cell_volume                     3863.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      64.3520
_cell_measurement_theta_min      3.2420
_shelx_estimated_absorpt_T_max   0.407
_shelx_estimated_absorpt_T_min   0.290
_exptl_absorpt_coefficient_mu    10.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45446
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10565
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        64.342
_diffrn_reflns_theta_max         64.342
_diffrn_reflns_theta_min         3.268
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  26.00   0.50    1.00    --    0.28  59.00 160.00   50
  2  ω    -81.00 -38.00   0.50    1.00    --    0.28 178.00-150.00   86
  3  ω    -22.00  76.00   0.50    1.00    --    1.90  59.00 160.00  196
  4  ω     87.00 113.00   0.50    2.00    --   87.09  59.00 160.00   52
  5  ω    -42.00 -17.00   0.50    1.00    --    0.28 -37.00  30.00   50
  6  ω    -48.00 -23.00   0.50    1.00    --    0.28 -59.00  21.00   50
  7  ω    -30.00  16.00   0.50    1.00    --    1.90 -59.00  21.00   92
  8  ω     41.00  66.00   0.50    2.00    --   87.09 -61.00 150.00   50
  9  ω     16.00  41.00   0.50    2.00    --   87.09 -59.00  21.00   50
 10  ω     11.00  51.00   0.50    2.00    --   87.09 -45.00 -60.00   80
 11  ω     13.00  47.00   0.50    2.00    --   87.09 -45.00 -90.00   68
 12  ω     10.00  51.00   0.50    2.00    --   87.09 -45.00-120.00   82
 13  ω     10.00  38.00   0.50    2.00    --   87.09 -45.00-150.00   56
 14  ω     10.00  35.00   0.50    2.00    --   87.09 -30.00-120.00   50
 15  ω     14.00  42.00   0.50    2.00    --   87.09 -61.00-120.00   56
 16  ω      7.00  33.00   0.50    2.00    --   87.09 -30.00-180.00   52
 17  ω     46.00  71.00   0.50    2.00    --   87.09 -61.00-120.00   50
 18  ω      9.00  34.00   0.50    2.00    --   87.09 -30.00   0.00   50
 19  ω      9.00  34.00   0.50    2.00    --   87.09 -30.00  30.00   50
 20  ω    -34.00  -8.00   0.50    2.00    --  -84.91  30.00   0.00   52
 21  ω    -35.00  -6.00   0.50    2.00    --  -84.91  30.00  90.00   58
 22  ω    -70.00 -15.00   0.50    2.00    --  -84.91  61.00 120.00  110
 23  ω    -53.00 -10.00   0.50    2.00    --  -84.91  59.00 160.00   86
 24  ω    -51.00 -12.00   0.50    2.00    --  -84.91  45.00 120.00   78
 25  ω    -35.00  -8.00   0.50    2.00    --  -84.91  30.00 150.00   54
 26  ω    -35.00 -10.00   0.50    2.00    --  -84.91  30.00 120.00   50
 27  ω   -153.00 -60.00   0.50    2.00    --  -84.91 -59.00  21.00  186
;
_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      0.0657565000
_diffrn_orient_matrix_UB_12      0.0006017000
_diffrn_orient_matrix_UB_13      -0.0709547000
_diffrn_orient_matrix_UB_21      -0.0394953000
_diffrn_orient_matrix_UB_22      -0.0521674000
_diffrn_orient_matrix_UB_23      -0.0954800000
_diffrn_orient_matrix_UB_31      -0.0395182000
_diffrn_orient_matrix_UB_32      0.0529727000
_diffrn_orient_matrix_UB_33      -0.0929742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2816
_reflns_number_total             3261
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     59.94
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.205
_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)+(0.0899P)²+1.8864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H7B-H7B_$1
 2.3 with sigma of 0.02
 H7B_$1-H7B
 2.7 with sigma of 0.02
3. Others
 Fixed Sof: H1W(0.5)
4.a Riding coordinates:
 O1W(H1W)
4.b Rotating group:
 N11(H11A,H11B), N8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 N10(H10), N6(H6), N2(H2)
4.d X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35397(2) 0.59036(2) 0.70098(4) 0.03565(18) Uani 1 1 d . . . . .
Mo2 Mo 0.42495(2) 0.67625(2) 0.59881(4) 0.03729(18) Uani 1 1 d . . . . .
O3 O 0.3923(3) 0.500000 0.6365(5) 0.0368(11) Uani 1 2 d S T P . .
O5 O 0.500000 0.6219(2) 0.500000 0.0398(12) Uani 1 2 d S T P . .
O1 O 0.4578(2) 0.61863(17) 0.7464(4) 0.0401(9) Uani 1 1 d . . . . .
O2 O 0.3393(2) 0.62248(18) 0.5214(4) 0.0437(9) Uani 1 1 d . . . . .
O4 O 0.3052(2) 0.64128(18) 0.7796(4) 0.0429(9) Uani 1 1 d . . . . .
O6 O 0.3875(2) 0.74175(18) 0.6598(4) 0.0462(9) Uani 1 1 d . . . . .
N9 N 0.3795(2) 0.5340(2) 0.8814(4) 0.0378(10) Uani 1 1 d . . . . .
N4 N 0.4083(3) 0.7183(2) 0.4080(4) 0.0432(11) Uani 1 1 d . . . . .
N1 N 0.2537(3) 0.5337(2) 0.6322(5) 0.0453(11) Uani 1 1 d . . . . .
N5 N 0.4667(3) 0.7249(2) 0.3392(5) 0.0441(11) Uani 1 1 d . . . . .
N10 N 0.4215(4) 0.500000 1.0834(7) 0.0450(16) Uani 1 2 d S T P . .
H10 H 0.438700 0.500000 1.168761 0.054 Uiso 1 2 calc R U P . .
N11 N 0.4121(3) 0.6124(3) 1.0501(5) 0.0564(14) Uani 1 1 d . . . . .
H11A H 0.398835 0.639185 0.983776 0.068 Uiso 1 1 d R U . . .
H11B H 0.382320 0.617773 1.105416 0.068 Uiso 1 1 d R U . . .
N6 N 0.3608(3) 0.7642(3) 0.2155(5) 0.0557(14) Uani 1 1 d . . . . .
H6 H 0.329133 0.782128 0.149871 0.067 Uiso 1 1 calc R U . . .
N7 N 0.2823(3) 0.7427(3) 0.3544(5) 0.0642(16) Uani 1 1 d . . . . .
H7A H 0.243843 0.757725 0.296667 0.077 Uiso 1 1 calc R U . . .
H7B H 0.275860 0.727885 0.430195 0.077 Uiso 1 1 calc DR U . . .
C4 C 0.4057(3) 0.5506(3) 1.0049(6) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.3481(3) 0.7424(3) 0.3280(6) 0.0464(14) Uani 1 1 d . . . . .
N8 N 0.4706(4) 0.7645(3) 0.1291(6) 0.079(2) Uani 1 1 d . . . . .
H8A H 0.454662 0.802394 0.093088 0.094 Uiso 1 1 d R U . . .
H8B H 0.519981 0.769266 0.158895 0.094 Uiso 1 1 d R U . . .
C3 C 0.4333(4) 0.7521(3) 0.2262(6) 0.0549(16) Uani 1 1 d . . . . .
N2 N 0.1392(5) 0.500000 0.5386(12) 0.089(3) Uani 1 2 d S T P . .
H2 H 0.091630 0.500000 0.499040 0.107 Uiso 1 2 calc R U P . .
C1 C 0.1848(4) 0.5517(3) 0.5765(8) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.1621(4) 0.6120(3) 0.5511(10) 0.112(3) Uani 1 1 d . . . . .
H3A H 0.194000 0.644137 0.571636 0.134 Uiso 1 1 calc R U . . .
H3B H 0.115156 0.619987 0.513698 0.134 Uiso 1 1 calc R U . . .
O1W O 0.4503(3) 0.500000 1.3573(5) 0.0498(14) Uani 1 2 d S T P . .
H1W H 0.468033 0.513310 1.290934 0.075 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5639(6) . ?
Mo1 O3 2.155(2) . ?
Mo1 O1 1.946(4) . ?
Mo1 O2 1.954(4) . ?
Mo1 O4 1.701(4) . ?
Mo1 N9 2.182(4) . ?
Mo1 N1 2.167(5) . ?
Mo2 O5 2.195(3) . ?
Mo2 O1 1.941(4) . ?
Mo2 O2 1.951(4) . ?
Mo2 O6 1.702(4) . ?
Mo2 N4 2.137(5) . ?
Mo2 N5 2.195(5) 2_656 ?
N9 N9 1.408(9) 6_565 ?
N9 C4 1.322(7) . ?
N4 N5 1.414(6) . ?
N4 C2 1.330(7) . ?
N1 N1 1.394(9) 6_565 ?
N1 C1 1.323(8) . ?
N5 C3 1.333(8) . ?
N10 H10 0.8800 . ?
N10 C4 1.324(7) 6_565 ?
N10 C4 1.324(7) . ?
N11 H11A 0.8809 . ?
N11 H11B 0.8811 . ?
N11 C4 1.360(8) . ?
N6 H6 0.8800 . ?
N6 C2 1.325(7) . ?
N6 C3 1.329(8) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C2 1.291(7) . ?
N8 H8A 0.8911 . ?
N8 H8B 0.8959 . ?
N8 C3 1.361(8) . ?
N2 H2 0.8800 . ?
N2 C1 1.363(9) . ?
N2 C1 1.363(9) 6_565 ?
C1 N3 1.325(9) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
O1W H1W 0.8703 . ?
O1W H1W 0.8703 6_565 ?

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
O3 Mo1 Mo2 104.18(11) . . ?
O3 Mo1 N9 77.41(17) . . ?
O3 Mo1 N1 74.59(17) . . ?
O1 Mo1 Mo2 48.64(11) . . ?
O1 Mo1 O3 88.42(16) . . ?
O1 Mo1 O2 93.41(16) . . ?
O1 Mo1 N9 86.09(16) . . ?
O1 Mo1 N1 163.01(16) . . ?
O2 Mo1 Mo2 48.91(12) . . ?
O2 Mo1 O3 89.00(17) . . ?
O2 Mo1 N9 166.41(16) . . ?
O2 Mo1 N1 86.10(18) . . ?
O4 Mo1 Mo2 97.78(13) . . ?
O4 Mo1 O3 158.04(17) . . ?
O4 Mo1 O1 106.29(17) . . ?
O4 Mo1 O2 105.89(17) . . ?
O4 Mo1 N9 87.22(17) . . ?
O4 Mo1 N1 90.12(18) . . ?
N9 Mo1 Mo2 134.14(12) . . ?
N1 Mo1 Mo2 134.83(14) . . ?
N1 Mo1 N9 90.42(18) . . ?
O5 Mo2 Mo1 105.24(11) . . ?
O5 Mo2 N5 76.03(15) . 2_656 ?
O1 Mo2 Mo1 48.81(11) . . ?
O1 Mo2 O5 86.56(13) . . ?
O1 Mo2 O2 93.67(16) . . ?
O1 Mo2 N4 161.83(16) . . ?
O1 Mo2 N5 86.60(17) . 2_656 ?
O2 Mo2 Mo1 49.02(11) . . ?
O2 Mo2 O5 92.27(14) . . ?
O2 Mo2 N4 84.47(17) . . ?
O2 Mo2 N5 168.27(17) . 2_656 ?
O6 Mo2 Mo1 96.72(12) . . ?
O6 Mo2 O5 157.76(17) . . ?
O6 Mo2 O1 105.84(17) . . ?
O6 Mo2 O2 104.98(18) . . ?
O6 Mo2 N4 92.06(18) . . ?
O6 Mo2 N5 86.17(18) . 2_656 ?
N4 Mo2 Mo1 133.38(13) . . ?
N4 Mo2 O5 75.48(14) . . ?
N4 Mo2 N5 91.62(17) . 2_656 ?
N5 Mo2 Mo1 134.50(13) 2_656 . ?
Mo1 O3 Mo1 120.5(2) . 6_565 ?
Mo2 O5 Mo2 118.3(2) 2_656 . ?
Mo2 O1 Mo1 82.55(15) . . ?
Mo2 O2 Mo1 82.07(15) . . ?
N9 N9 Mo1 122.32(11) 6_565 . ?
C4 N9 Mo1 132.1(4) . . ?
C4 N9 N9 105.1(3) . 6_565 ?
N5 N4 Mo2 122.7(4) . . ?
C2 N4 Mo2 132.4(4) . . ?
C2 N4 N5 104.9(4) . . ?
N1 N1 Mo1 122.80(12) 6_565 . ?
C1 N1 Mo1 130.7(4) . . ?
C1 N1 N1 106.4(4) . 6_565 ?
N4 N5 Mo2 122.5(3) . 2_656 ?
C3 N5 Mo2 132.1(4) . 2_656 ?
C3 N5 N4 103.8(5) . . ?
C4 N10 H10 127.7 6_565 . ?
C4 N10 H10 127.7 . . ?
C4 N10 C4 104.6(7) 6_565 . ?
H11A N11 H11B 109.3 . . ?
C4 N11 H11A 109.2 . . ?
C4 N11 H11B 109.1 . . ?
C2 N6 H6 128.6 . . ?
C2 N6 C3 102.8(5) . . ?
C3 N6 H6 128.6 . . ?
H7A N7 H7B 120.0 . . ?
C2 N7 H7A 120.0 . . ?
C2 N7 H7B 120.0 . . ?
N9 C4 N10 112.6(5) . . ?
N9 C4 N11 124.8(5) . . ?
N10 C4 N11 122.5(5) . . ?
N6 C2 N4 114.0(5) . . ?
N7 C2 N4 123.5(6) . . ?
N7 C2 N6 122.4(6) . . ?
H8A N8 H8B 105.4 . . ?
C3 N8 H8A 108.1 . . ?
C3 N8 H8B 113.0 . . ?
N5 C3 N8 122.1(6) . . ?
N6 C3 N5 114.5(5) . . ?
N6 C3 N8 123.4(6) . . ?
C1 N2 H2 128.3 6_565 . ?
C1 N2 H2 128.3 . . ?
C1 N2 C1 103.4(8) . 6_565 ?
N1 C1 N2 111.9(6) . . ?
N1 C1 N3 125.6(6) . . ?
N3 C1 N2 122.4(7) . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
H1W O1W H1W 36.9 . 6_565 ?

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 N9 C4 N10 -172.5(4) . . . . ?
Mo1 N9 C4 N11 11.2(9) . . . . ?
Mo1 N1 C1 N2 175.2(7) . . . . ?
Mo1 N1 C1 N3 -0.5(13) . . . . ?
Mo2 N4 N5 Mo2 12.4(6) . . . 2_656 ?
Mo2 N4 N5 C3 179.3(4) . . . . ?
Mo2 N4 C2 N6 -179.7(4) . . . . ?
Mo2 N4 C2 N7 -2.1(9) . . . . ?
Mo2 N5 C3 N6 165.7(4) 2_656 . . . ?
Mo2 N5 C3 N8 -12.5(10) 2_656 . . . ?
N9 N9 C4 N10 -0.8(5) 6_565 . . . ?
N9 N9 C4 N11 -177.0(5) 6_565 . . . ?
N4 N5 C3 N6 0.6(7) . . . . ?
N4 N5 C3 N8 -177.6(6) . . . . ?
N1 N1 C1 N2 -0.5(9) 6_565 . . . ?
N1 N1 C1 N3 -176.2(8) 6_565 . . . ?
N5 N4 C2 N6 -0.3(7) . . . . ?
N5 N4 C2 N7 177.3(6) . . . . ?
C4 N10 C4 N9 1.2(9) 6_565 . . . ?
C4 N10 C4 N11 177.5(4) 6_565 . . . ?
C2 N4 N5 Mo2 -167.1(4) . . . 2_656 ?
C2 N4 N5 C3 -0.2(6) . . . . ?
C2 N6 C3 N5 -0.8(8) . . . . ?
C2 N6 C3 N8 177.4(7) . . . . ?
C3 N6 C2 N4 0.7(7) . . . . ?
C3 N6 C2 N7 -176.9(6) . . . . ?
C1 N2 C1 N1 0.7(14) 6_565 . . . ?
C1 N2 C1 N3 176.6(7) 6_565 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.729 -0.620 -0.449 1587.0 527.9 '52 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 4.306
_oxdiff_exptl_absorpt_empirical_full_min 0.440
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_344_auto
_database_code_depnum_ccdc_archive 'CCDC 2237217'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H40 Mo16 N32 Na8 O53, 24[H2O]'
_chemical_formula_sum            'C16 H88 Mo16 N32 Na8 O77'
_chemical_formula_weight         3680.14
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   14.9900(2)
_cell_length_b                   31.7213(4)
_cell_length_c                   46.9852(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22341.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14167
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5210
_cell_measurement_theta_min      3.3800
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    15.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             14272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            19930
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.901
_diffrn_reflns_theta_min         3.362
_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 0.984
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  60.00   0.50    2.40    --  102.99 -57.00-120.00   50
  2  ω     32.00 112.00   0.50    2.40    --  102.99-126.00 -80.00  160
  3  ω     43.00  68.00   0.50    2.40    --  102.99 -57.00   0.00   50
  4  ω     35.00  60.00   0.50    2.40    --  102.99 -57.00 -30.00   50
  5  ω    -25.00  14.00   0.50    0.70    --   47.87 -19.00-150.00   78
  6  ω    114.00 143.00   0.50    2.40    --  102.99  28.00 -61.00   58
  7  ω    110.00 171.00   0.50    2.40    --  102.99  95.00 104.00  122
  8  ω   -103.00 -56.00   0.50    0.70    --  -47.87 146.00 164.00   94
  9  ω   -109.00 -83.00   0.50    2.40    --  -99.00 125.00  30.00   52
 10  ω    -64.00 -27.00   0.50    2.40    --  -99.00 125.00  30.00   74
 11  ω    -64.00 -39.00   0.50    2.40    --  -99.00  57.00-120.00   50
 12  ω    -60.00 -35.00   0.50    2.40    --  -99.00  57.00  30.00   50
 13  ω    -18.00  22.00   0.50    0.70    --  -47.87  19.00  30.00   80
 14  ω   -116.00 -78.00   0.50    0.70    --  -47.87-125.00 150.00   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      -0.0765409000
_diffrn_orient_matrix_UB_12      0.0292049000
_diffrn_orient_matrix_UB_13      -0.0094974000
_diffrn_orient_matrix_UB_21      0.0681980000
_diffrn_orient_matrix_UB_22      0.0346906000
_diffrn_orient_matrix_UB_23      -0.0072797000
_diffrn_orient_matrix_UB_31      0.0075095000
_diffrn_orient_matrix_UB_32      -0.0173630000
_diffrn_orient_matrix_UB_33      -0.0305262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5034
_reflns_number_total             5475
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+392.4980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All Na(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H3-O3
 0.85 with sigma of 0.02
 O2-H2
 0.87 with sigma of 0.02
 H2-O2W
 2.15 with sigma of 0.02
 H4-O4
 0.85 with sigma of 0.02
3. Rigid bond restraints
 O3W, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N4, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
N2 \\sim N1 \\sim N3 \\sim N5 \\sim N6 \\sim N7 \\sim N4 \\sim N8: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
5. Others
 Fixed Sof: H2W(0.5) Na3(0.5) Na2(0.5) O3W(0.5) H3W(0.5) Na5(0.25)
6.a Riding coordinates:
 O4(H4), O2W(H2W), Na2(H1,H3,H2)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4A)
6.c X=CH2 refined with riding coordinates:
 N4(H4B,H4C), N8(H8A,H8B)
6.d Idealised tetrahedral OH refined as rotating group:
 O3W(H3W)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo2 Mo 0.63395(4) 0.50136(2) 0.57237(2) 0.03891(15) Uani 1 1 d . . . . .
Mo3 Mo 0.42763(3) 0.54335(2) 0.57383(2) 0.03863(15) Uani 1 1 d . . . . .
Mo1 Mo 0.79075(4) 0.53328(2) 0.57151(2) 0.04065(15) Uani 1 1 d . . . . .
Mo4 Mo 0.36881(3) 0.61885(2) 0.57294(2) 0.04133(15) Uani 1 1 d . . . . .
Na1 Na 0.625000 0.625000 0.57779(9) 0.0599(10) Uani 1 2 d S T P . .
O6 O 0.6956(3) 0.53745(12) 0.59963(7) 0.0396(9) Uani 1 1 d . . . . .
O4 O 0.5602(3) 0.55567(11) 0.55771(7) 0.0365(8) Uani 1 1 d D . . . .
H4 H 0.568266 0.558351 0.539995 0.055 Uiso 1 1 d DR U . . .
O8 O 0.4452(3) 0.58992(12) 0.60027(7) 0.0385(8) Uani 1 1 d . . . . .
O2 O 0.7612(3) 0.59760(12) 0.55893(7) 0.0381(8) Uani 1 1 d D . . . .
O1 O 0.8661(3) 0.57517(13) 0.59681(9) 0.0423(9) Uani 1 1 d . . . . .
O3 O 0.5193(3) 0.50784(12) 0.59789(8) 0.0429(9) Uani 1 1 d D . . . .
O5 O 0.7144(3) 0.51347(13) 0.54066(8) 0.0474(10) Uani 1 1 d . . . . .
O7 O 0.3866(3) 0.57843(14) 0.54258(9) 0.0468(10) Uani 1 1 d . . . . .
O11 O 0.3359(3) 0.51733(15) 0.58530(10) 0.0540(11) Uani 1 1 d . . . . .
O12 O 0.2631(3) 0.61021(18) 0.58439(11) 0.0610(12) Uani 1 1 d . . . . .
N2 N 0.5355(4) 0.47531(15) 0.54191(10) 0.0429(11) Uani 1 1 d . U . . .
O10 O 0.6580(4) 0.45130(13) 0.58221(10) 0.0569(12) Uani 1 1 d . . . . .
N1 N 0.4509(4) 0.49304(15) 0.54297(10) 0.0426(11) Uani 1 1 d . U . . .
O9 O 0.8507(4) 0.49037(15) 0.58116(11) 0.0578(12) Uani 1 1 d . . . . .
N3 N 0.4532(4) 0.44672(16) 0.50773(11) 0.0487(12) Uani 1 1 d . U . . .
N5 N 0.3594(5) 0.7010(2) 0.53845(15) 0.0714(17) Uani 1 1 d . U . . .
N6 N 0.3232(5) 0.6620(2) 0.53943(15) 0.0716(17) Uani 1 1 d . U . . .
C1 C 0.4041(5) 0.47483(19) 0.52238(12) 0.0447(13) Uani 1 1 d . U . . .
O2W O 0.625000 0.625000 0.51784(19) 0.112(4) Uani 1 2 d DS T P . .
H2W H 0.596020 0.603640 0.510819 0.167 Uiso 0.5 1 d R U P . .
C2 C 0.5331(5) 0.44846(19) 0.52113(13) 0.0478(14) Uani 1 1 d . U . . .
O1W O 0.625000 0.625000 0.625000 0.141(8) Uani 1 4 d S T P . .
C4 C 0.3380(10) 0.7184(4) 0.5139(3) 0.124(5) Uani 1 1 d . . . . .
H4A H 0.354938 0.746113 0.508427 0.149 Uiso 1 1 calc R U . . .
N7 N 0.2898(8) 0.6925(3) 0.4979(2) 0.111(3) Uani 1 1 d . U . . .
C3 C 0.2805(11) 0.6584(4) 0.5154(3) 0.144(7) Uani 1 1 d . . . . .
N4 N 0.6016(7) 0.4217(3) 0.5169(2) 0.111(3) Uani 1 1 d . U . . .
H4B H 0.648196 0.422323 0.528270 0.133 Uiso 1 1 calc R U . . .
H4C H 0.599671 0.403473 0.502760 0.133 Uiso 1 1 calc R U . . .
Na4 Na 0.125000 0.625000 0.625000 0.083(2) Uani 1 4 d S T P . .
N8 N 0.2331(9) 0.6213(4) 0.5091(3) 0.155(4) Uani 1 1 d . U . . .
H8A H 0.232040 0.600415 0.521450 0.186 Uiso 1 1 calc R U . . .
H8B H 0.204333 0.618979 0.492864 0.186 Uiso 1 1 calc R U . . .
Na3 Na 0.4453(8) 0.4266(2) 0.6110(2) 0.119(3) Uani 0.5 1 d . . P . .
Na2 Na 1.0361(6) 0.5444(3) 0.6085(2) 0.127(4) Uani 0.5 1 d . . P . .
H1 H 0.852608 0.584844 0.610881 0.153 Uiso 1 1 d R U . . .
H3 H 0.533138 0.520324 0.613051 0.153 Uiso 1 1 d DR U . . .
H2 H 0.737468 0.604724 0.542441 0.153 Uiso 1 1 d DR U . . .
O3W O 0.3178(7) 0.4817(3) 0.51888(18) 0.053(2) Uani 0.5 1 d . U P . .
H3W H 0.305993 0.482697 0.501420 0.080 Uiso 0.5 1 calc R U P . .
Na5 Na 0.375000 0.375000 0.5691(4) 0.133(6) Uani 0.5 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo2 Mo1 2.5595(8) . ?
Mo2 O6 1.951(4) . ?
Mo2 O4 2.160(4) . ?
Mo2 O3 2.106(5) . ?
Mo2 O5 1.956(5) . ?
Mo2 N2 2.216(5) . ?
Mo2 O10 1.693(4) . ?
Mo3 Mo4 2.5527(7) . ?
Mo3 O4 2.162(4) . ?
Mo3 O8 1.948(4) . ?
Mo3 O3 2.106(4) . ?
Mo3 O7 1.942(4) . ?
Mo3 O11 1.693(5) . ?
Mo3 N1 2.184(5) . ?
Mo1 O6 1.949(4) . ?
Mo1 O2 2.170(4) . ?
Mo1 O1 2.110(4) . ?
Mo1 O5 1.951(4) . ?
Mo1 O9 1.693(5) . ?
Mo1 N5 2.214(7) 14 ?
Mo4 O8 1.950(4) . ?
Mo4 O2 2.191(4) 14 ?
Mo4 O1 2.112(4) 14 ?
Mo4 O7 1.937(4) . ?
Mo4 O12 1.696(5) . ?
Mo4 N6 2.195(6) . ?
Na1 O4 2.583(4) . ?
Na1 O4 2.583(4) 14 ?
Na1 O2 2.390(4) . ?
Na1 O2 2.390(4) 14 ?
Na1 O2W 2.817(10) . ?
Na1 O1W 2.218(4) . ?
Na1 H2 2.4525 . ?
Na1 H2 2.452(12) 14 ?
O4 H4 0.8452 . ?
O2 H2 0.8821 . ?
O1 Na2 2.784(9) . ?
O1 H1 0.7565 . ?
O3 Na3 2.871(8) . ?
O3 H3 0.8408 . ?
O12 Na4 2.854(5) . ?
N2 N1 1.388(8) . ?
N2 C2 1.296(7) . ?
N1 C1 1.327(7) . ?
N3 C1 1.346(8) . ?
N3 C2 1.354(9) . ?
N5 N6 1.350(10) . ?
N5 C4 1.318(12) . ?
N6 C3 1.302(11) . ?
C1 O3W 1.323(12) . ?
O2W H2W 0.8698 . ?
O2W H2W 0.8699 14 ?
C2 N4 1.348(12) . ?
C4 H4A 0.9500 . ?
C4 N7 1.328(15) . ?
N7 C3 1.368(17) . ?
C3 N8 1.406(17) . ?
N4 H4B 0.8800 . ?
N4 H4C 0.8800 . ?
Na4 Na2 2.986(11) 11 ?
Na4 Na2 2.986(11) 8_455 ?
Na4 Na2 2.986(11) 1_455 ?
Na4 Na2 2.986(11) 14 ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
Na3 Na3 3.895(15) 2 ?
Na3 Na5 2.771(15) . ?
Na2 Na2 3.084(15) 11_655 ?
O3W H3W 0.8400 . ?

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
O6 Mo2 Mo1 48.95(12) . . ?
O6 Mo2 O4 89.08(15) . . ?
O6 Mo2 O3 87.45(16) . . ?
O6 Mo2 O5 95.33(18) . . ?
O6 Mo2 N2 163.44(18) . . ?
O4 Mo2 Mo1 98.60(11) . . ?
O4 Mo2 N2 75.54(16) . . ?
O3 Mo2 Mo1 136.05(11) . . ?
O3 Mo2 O4 71.70(15) . . ?
O3 Mo2 N2 81.98(18) . . ?
O5 Mo2 Mo1 48.98(13) . . ?
O5 Mo2 O4 85.19(16) . . ?
O5 Mo2 O3 156.69(16) . . ?
O5 Mo2 N2 89.54(19) . . ?
N2 Mo2 Mo1 138.50(14) . . ?
O10 Mo2 Mo1 100.38(19) . . ?
O10 Mo2 O6 105.69(19) . . ?
O10 Mo2 O4 160.8(2) . . ?
O10 Mo2 O3 96.3(2) . . ?
O10 Mo2 O5 105.1(2) . . ?
O10 Mo2 N2 88.2(2) . . ?
O4 Mo3 Mo4 98.16(10) . . ?
O4 Mo3 N1 75.69(17) . . ?
O8 Mo3 Mo4 49.13(12) . . ?
O8 Mo3 O4 87.83(16) . . ?
O8 Mo3 O3 88.56(16) . . ?
O8 Mo3 N1 162.9(2) . . ?
O3 Mo3 Mo4 137.39(10) . . ?
O3 Mo3 O4 71.66(15) . . ?
O3 Mo3 N1 82.05(17) . . ?
O7 Mo3 Mo4 48.75(13) . . ?
O7 Mo3 O4 85.56(17) . . ?
O7 Mo3 O8 95.19(17) . . ?
O7 Mo3 O3 156.78(18) . . ?
O7 Mo3 N1 88.13(18) . . ?
O11 Mo3 Mo4 100.48(17) . . ?
O11 Mo3 O4 161.2(2) . . ?
O11 Mo3 O8 106.04(19) . . ?
O11 Mo3 O3 95.6(2) . . ?
O11 Mo3 O7 105.2(2) . . ?
O11 Mo3 N1 89.1(2) . . ?
N1 Mo3 Mo4 136.87(13) . . ?
O6 Mo1 Mo2 49.00(11) . . ?
O6 Mo1 O2 88.38(15) . . ?
O6 Mo1 O1 88.11(16) . . ?
O6 Mo1 O5 95.55(18) . . ?
O6 Mo1 N5 162.8(2) . 14 ?
O2 Mo1 Mo2 100.90(11) . . ?
O2 Mo1 N5 74.6(2) . 14 ?
O1 Mo1 Mo2 137.01(12) . . ?
O1 Mo1 O2 70.76(15) . . ?
O1 Mo1 N5 83.8(2) . 14 ?
O5 Mo1 Mo2 49.15(14) . . ?
O5 Mo1 O2 88.91(16) . . ?
O5 Mo1 O1 159.27(17) . . ?
O5 Mo1 N5 87.0(3) . 14 ?
O9 Mo1 Mo2 99.52(19) . . ?
O9 Mo1 O6 105.2(2) . . ?
O9 Mo1 O2 159.6(2) . . ?
O9 Mo1 O1 94.1(2) . . ?
O9 Mo1 O5 104.6(2) . . ?
O9 Mo1 N5 90.6(3) . 14 ?
N5 Mo1 Mo2 136.2(2) 14 . ?
O8 Mo4 Mo3 49.07(11) . . ?
O8 Mo4 O2 86.82(15) . 14 ?
O8 Mo4 O1 89.03(16) . 14 ?
O8 Mo4 N6 161.5(2) . . ?
O2 Mo4 Mo3 100.20(10) 14 . ?
O2 Mo4 N6 74.8(2) 14 . ?
O1 Mo4 Mo3 137.99(12) 14 . ?
O1 Mo4 O2 70.32(15) 14 14 ?
O1 Mo4 N6 83.7(2) 14 . ?
O7 Mo4 Mo3 48.94(13) . . ?
O7 Mo4 O8 95.32(17) . . ?
O7 Mo4 O2 89.27(17) . 14 ?
O7 Mo4 O1 158.90(18) . 14 ?
O7 Mo4 N6 85.8(2) . . ?
O12 Mo4 Mo3 99.54(19) . . ?
O12 Mo4 O8 105.3(2) . . ?
O12 Mo4 O2 160.2(2) . 14 ?
O12 Mo4 O1 93.9(2) . 14 ?
O12 Mo4 O7 104.8(2) . . ?
O12 Mo4 N6 92.2(3) . . ?
N6 Mo4 Mo3 134.78(18) . . ?
O4 Na1 O4 137.1(2) 14 . ?
O4 Na1 O2W 68.57(11) 14 . ?
O4 Na1 O2W 68.57(11) . . ?
O4 Na1 H2 77.8(3) 14 14 ?
O4 Na1 H2 73.6 14 . ?
O4 Na1 H2 77.8 . . ?
O4 Na1 H2 73.6(3) . 14 ?
O2 Na1 O4 82.90(14) . . ?
O2 Na1 O4 81.52(14) 14 . ?
O2 Na1 O4 81.52(14) . 14 ?
O2 Na1 O4 82.90(14) 14 14 ?
O2 Na1 O2 136.5(2) 14 . ?
O2 Na1 O2W 68.23(12) 14 . ?
O2 Na1 O2W 68.23(12) . . ?
O2 Na1 H2 20.9 . . ?
O2 Na1 H2 115.6 14 . ?
O2 Na1 H2 115.6(3) . 14 ?
O2 Na1 H2 20.94(19) 14 14 ?
O2W Na1 H2 47.37(19) . 14 ?
O2W Na1 H2 47.4 . . ?
O1W Na1 O4 111.43(11) . 14 ?
O1W Na1 O4 111.43(11) . . ?
O1W Na1 O2 111.77(12) . . ?
O1W Na1 O2 111.77(12) . 14 ?
O1W Na1 O2W 180.0 . . ?
O1W Na1 H2 132.6 . . ?
O1W Na1 H2 132.63(19) . 14 ?
H2 Na1 H2 94.7 . 14 ?
Mo1 O6 Mo2 82.05(14) . . ?
Mo2 O4 Mo3 102.39(15) . . ?
Mo2 O4 Na1 111.70(16) . . ?
Mo2 O4 H4 108.7 . . ?
Mo3 O4 Na1 111.82(16) . . ?
Mo3 O4 H4 119.7 . . ?
Na1 O4 H4 102.7 . . ?
Mo3 O8 Mo4 81.81(14) . . ?
Mo1 O2 Mo4 101.98(16) . 14 ?
Mo1 O2 Na1 114.53(17) . . ?
Mo1 O2 H2 124.2 . . ?
Mo4 O2 Na1 114.42(16) 14 . ?
Mo4 O2 H2 118.1 14 . ?
Na1 O2 H2 83.5 . . ?
Mo1 O1 Mo4 106.71(17) . 14 ?
Mo1 O1 Na2 112.3(3) . . ?
Mo1 O1 H1 127.2 . . ?
Mo4 O1 Na2 107.5(3) 14 . ?
Mo4 O1 H1 98.7 14 . ?
Na2 O1 H1 102.4 . . ?
Mo2 O3 Mo3 106.20(16) . . ?
Mo2 O3 Na3 110.5(3) . . ?
Mo2 O3 H3 109.1 . . ?
Mo3 O3 Na3 110.1(3) . . ?
Mo3 O3 H3 111.3 . . ?
Na3 O3 H3 109.6 . . ?
Mo1 O5 Mo2 81.88(15) . . ?
Mo4 O7 Mo3 82.31(16) . . ?
Mo4 O12 Na4 149.7(3) . . ?
N1 N2 Mo2 115.7(3) . . ?
C2 N2 Mo2 138.6(5) . . ?
C2 N2 N1 105.5(5) . . ?
N2 N1 Mo3 117.7(3) . . ?
C1 N1 Mo3 135.9(5) . . ?
C1 N1 N2 106.3(5) . . ?
C1 N3 C2 102.6(5) . . ?
N6 N5 Mo1 117.0(4) . 14 ?
C4 N5 Mo1 133.0(9) . 14 ?
C4 N5 N6 108.5(8) . . ?
N5 N6 Mo4 118.0(4) . . ?
C3 N6 Mo4 136.0(7) . . ?
C3 N6 N5 104.4(9) . . ?
N1 C1 N3 111.9(6) . . ?
O3W C1 N1 122.4(7) . . ?
O3W C1 N3 125.5(6) . . ?
Na1 O2W H2W 112.287(2) . 14 ?
Na1 O2W H2W 112.3 . . ?
H2W O2W H2W 135.4 . 14 ?
N2 C2 N3 113.7(6) . . ?
N2 C2 N4 120.3(7) . . ?
N4 C2 N3 125.4(7) . . ?
Na1 O1W Na1 180.0 . 11 ?
N5 C4 H4A 124.2 . . ?
N5 C4 N7 111.6(11) . . ?
N7 C4 H4A 124.2 . . ?
C4 N7 C3 101.8(9) . . ?
N6 C3 N7 113.6(11) . . ?
N6 C3 N8 120.3(12) . . ?
N7 C3 N8 126.0(10) . . ?
C2 N4 H4B 120.0 . . ?
C2 N4 H4C 120.0 . . ?
H4B N4 H4C 120.0 . . ?
O12 Na4 O12 87.0(2) . 8 ?
O12 Na4 O12 87.0(2) 14_455 11_455 ?
O12 Na4 O12 96.1(2) 8 11_455 ?
O12 Na4 O12 96.1(2) . 14_455 ?
O12 Na4 O12 161.1(2) . 11_455 ?
O12 Na4 O12 161.1(2) 8 14_455 ?
O12 Na4 Na2 90.5(2) . 1_455 ?
O12 Na4 Na2 90.5(2) 8 8_455 ?
O12 Na4 Na2 69.12(19) 8 11 ?
O12 Na4 Na2 129.65(19) 8 1_455 ?
O12 Na4 Na2 69.12(19) 11_455 8_455 ?
O12 Na4 Na2 69.12(19) 14_455 1_455 ?
O12 Na4 Na2 90.5(2) 11_455 11 ?
O12 Na4 Na2 73.1(3) 11_455 1_455 ?
O12 Na4 Na2 73.1(3) 14_455 8_455 ?
O12 Na4 Na2 69.12(19) . 14 ?
O12 Na4 Na2 73.1(3) . 11 ?
O12 Na4 Na2 90.5(2) 14_455 14 ?
O12 Na4 Na2 129.65(19) 14_455 11 ?
O12 Na4 Na2 129.65(19) 11_455 14 ?
O12 Na4 Na2 129.65(19) . 8_455 ?
O12 Na4 Na2 73.1(3) 8 14 ?
Na2 Na4 Na2 149.9(4) 1_455 14 ?
Na2 Na4 Na2 149.9(4) 8_455 11 ?
Na2 Na4 Na2 127.0(4) 14 11 ?
Na2 Na4 Na2 127.0(4) 1_455 8_455 ?
Na2 Na4 Na2 62.2(3) 14 8_455 ?
Na2 Na4 Na2 62.2(3) 1_455 11 ?
C3 N8 H8A 120.0 . . ?
C3 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
O3 Na3 Na3 164.5(4) . 2 ?
Na5 Na3 O3 121.6(4) . . ?
Na5 Na3 Na3 45.3(3) . 2 ?
O1 Na2 Na4 99.2(3) . 1_655 ?
O1 Na2 Na2 152.9(4) . 11_655 ?
Na4 Na2 Na2 58.91(14) 1_655 11_655 ?
C1 O3W H3W 109.5 . . ?
Na3 Na5 Na3 89.3(6) 2 . ?

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
Mo2 N2 N1 Mo3 0.3(5) . . . . ?
Mo2 N2 N1 C1 176.9(4) . . . . ?
Mo2 N2 C2 N3 -175.1(4) . . . . ?
Mo2 N2 C2 N4 13.5(11) . . . . ?
Mo3 Mo4 O12 Na4 120.3(6) . . . . ?
Mo3 N1 C1 N3 175.0(4) . . . . ?
Mo3 N1 C1 O3W -10.3(10) . . . . ?
Mo1 N5 N6 Mo4 -1.0(8) 14 . . . ?
Mo1 N5 N6 C3 -168.9(10) 14 . . . ?
Mo1 N5 C4 N7 164.3(9) 14 . . . ?
Mo4 N6 C3 N7 -162.0(9) . . . . ?
Mo4 N6 C3 N8 16(3) . . . . ?
O8 Mo4 O12 Na4 70.3(6) . . . . ?
O2 Mo4 O12 Na4 -55.8(10) 14 . . . ?
O1 Mo4 O12 Na4 -19.8(6) 14 . . . ?
O7 Mo4 O12 Na4 170.1(5) . . . . ?
N2 N1 C1 N3 -0.8(7) . . . . ?
N2 N1 C1 O3W 174.0(7) . . . . ?
N1 N2 C2 N3 0.5(7) . . . . ?
N1 N2 C2 N4 -171.0(7) . . . . ?
N5 N6 C3 N7 2.6(17) . . . . ?
N5 N6 C3 N8 -179.2(15) . . . . ?
N5 C4 N7 C3 2.5(17) . . . . ?
N6 Mo4 O12 Na4 -103.6(6) . . . . ?
N6 N5 C4 N7 -1.1(15) . . . . ?
C1 N3 C2 N2 -0.9(7) . . . . ?
C1 N3 C2 N4 170.1(8) . . . . ?
C2 N2 N1 Mo3 -176.5(4) . . . . ?
C2 N2 N1 C1 0.2(6) . . . . ?
C2 N3 C1 N1 1.0(7) . . . . ?
C2 N3 C1 O3W -173.6(7) . . . . ?
C4 N5 N6 Mo4 167.0(8) . . . . ?
C4 N5 N6 C3 -0.9(14) . . . . ?
C4 N7 C3 N6 -3.2(19) . . . . ?
C4 N7 C3 N8 178.8(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.506 -0.125 0.125 578.3 230.1 '24 H2O'
2 -0.022 0.125 0.875 578.3 223.9 '24 H2O'
3 -0.312 0.125 0.375 578.3 223.9 '24 H2O'
4 -0.656 0.375 0.125 578.3 230.1 '24 H2O'
5 -0.248 0.375 0.625 578.3 230.1 '24 H2O'
6 -0.665 0.625 0.375 578.3 223.9 '24 H2O'
7 -0.312 0.625 0.875 578.3 223.9 '24 H2O'
8 -0.656 0.875 0.625 578.3 230.1 '24 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_793_auto
_database_code_depnum_ccdc_archive 'CCDC 2237219'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H23 Mo12 N32 Na4 O30, 12[H2O]'
_chemical_formula_sum            'C16 H47 Mo12 N32 Na4 O42'
_chemical_formula_weight         2603.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo C H O N'
_chemical_oxdiff_usercomment     'Ag Cu I P C'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8391(3)
_cell_length_b                   11.9219(2)
_cell_length_c                   25.7883(6)
_cell_angle_alpha                98.134(2)
_cell_angle_beta                 97.651(2)
_cell_angle_gamma                91.857(2)
_cell_volume                     3566.31(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16317
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.2480
_cell_measurement_theta_min      3.7510
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    17.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39596
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.249
_diffrn_reflns_theta_min         3.497
_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 0.990
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00 108.00   0.50   18.00    --   92.20-108.00   5.00  120
  2  ω     88.00 125.00   0.50   18.00    --   92.20 108.00 102.00   74
  3  ω   -102.00 -76.00   0.50   18.00    --  -94.70 108.00 102.00   52
  4  ω   -166.00 -85.00   0.50   18.00    --  -94.70-108.00   5.00  162
  5  ω    -15.00  26.00   0.50    0.70    --   -1.25 -99.00-180.00   82
  6  ω    -18.00  21.00   0.50    0.70    --   -1.25 -99.00  30.00   78
  7  ω    -17.00  31.00   0.50    0.70    --   -1.25 -99.00 -30.00   96
  8  ω    -60.00 -13.00   0.50    0.70    --   -1.25 -38.00 -60.00   94
  9  ω    -70.00   8.00   0.50    0.70    --   -1.25 -38.00-120.00  156
 10  ω     81.00 107.00   0.50   18.00    --   92.20-125.00  60.00   52
 11  ω     61.00 102.00   0.50   18.00    --   92.20 -99.00-150.00   82
 12  ω     21.00  51.00   0.50   18.00    --   92.20 -99.00-150.00   60
 13  ω     21.00  62.00   0.50   18.00    --   92.20-125.00  60.00   82
 14  ω     30.00  56.00   0.50   18.00    --   92.20-125.00-150.00   52
 15  ω     23.00  67.00   0.50   18.00    --   92.20 -57.00-150.00   88
 16  ω     42.00  68.00   0.50   18.00    --   92.20-125.00 150.00   52
 17  ω     80.00 111.00   0.50   18.00    --   92.20-125.00 150.00   62
 18  ω     78.00 164.00   0.50   18.00    --   92.20  57.00  30.00  172
 19  ω     63.00 107.00   0.50   18.00    --   92.20 -77.00  90.00   88
 20  ω     61.00 112.00   0.50   18.00    --   92.20-125.00-150.00  102
 21  ω     80.00 110.00   0.50   18.00    --   92.20  57.00-150.00   60
 22  ω     21.00  67.00   0.50   18.00    --   92.20 -57.00-120.00   92
 23  ω     49.00  74.00   0.50   18.00    --   92.20 -99.00-180.00   50
 24  ω     29.00  56.00   0.50   18.00    --   92.20 -77.00  90.00   54
 25  ω     70.00  95.00   0.50   18.00    --   92.20 -99.00   0.00   50
 26  ω   -164.00 -95.00   0.50   18.00    --  -94.70 -38.00-150.00  138
 27  ω    -71.00 -27.00   0.50   18.00    --  -94.70 125.00-120.00   88
 28  ω   -160.00 -89.00   0.50   18.00    --  -94.70 -99.00  30.00  142
 29  ω   -105.00 -80.00   0.50   18.00    --  -94.70 125.00-120.00   50
 30  ω    -64.00 -24.00   0.50   18.00    --  -94.70  57.00  60.00   80
 31  ω    -63.00 -24.00   0.50   18.00    --  -94.70  57.00  90.00   78
 32  ω   -167.00 -74.00   0.50   18.00    --  -94.70-125.00 -30.00  186
 33  ω   -110.00 -85.00   0.50   18.00    --  -94.70 -38.00  30.00   50
 34  ω   -105.00 -45.00   0.50   18.00    --  -94.70 125.00 -90.00  120
 35  ω   -111.00 -81.00   0.50   18.00    --  -94.70 -57.00 -30.00   60
 36  ω   -165.00-128.00   0.50   18.00    --  -94.70 -57.00 -30.00   74
;
_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      -0.0862935000
_diffrn_orient_matrix_UB_12      0.0535291000
_diffrn_orient_matrix_UB_13      0.0346501000
_diffrn_orient_matrix_UB_21      0.0943064000
_diffrn_orient_matrix_UB_22      0.0201760000
_diffrn_orient_matrix_UB_23      0.0481167000
_diffrn_orient_matrix_UB_31      0.0307430000
_diffrn_orient_matrix_UB_32      0.1175330000
_diffrn_orient_matrix_UB_33      -0.0140675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10564
_reflns_number_total             13354
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         13354
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.037
_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)+(0.0889P)²+36.1429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid bond restraints
 N15, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N9, N11, C5, N24, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N12, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N4, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Others
 Fixed Sof: Na5(0.5) Na6(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C11(H11), C15(H15), C3(H3), C5(H5), C7(H7)
4.c X=CH2 refined with riding coordinates:
 N20(H20A,H20B), N32(H32A,H32B), N28(H28A,H28B), N8(H8A,H8B), N16(H16A,H16B),
 N12(H12A,H12B), N24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo11 Mo 0.80288(9) 0.20298(8) 0.24864(4) 0.0662(3) Uani 1 1 d . . . . .
Mo4 Mo 0.93403(9) 0.47378(8) 0.20489(4) 0.0646(3) Uani 1 1 d . . . . .
Mo6 Mo 0.67859(9) 0.63025(8) 0.18724(4) 0.0667(3) Uani 1 1 d . . . . .
Mo12 Mo 0.71085(10) 0.20581(8) 0.15235(4) 0.0666(3) Uani 1 1 d . . . . .
Mo5 Mo 0.71729(10) 0.63074(8) 0.28792(4) 0.0688(3) Uani 1 1 d . . . . .
Mo10 Mo 0.51992(9) 0.36070(9) 0.23134(4) 0.0688(3) Uani 1 1 d . . . . .
Mo3 Mo 0.99729(10) 0.44539(10) 0.30156(4) 0.0728(3) Uani 1 1 d . . . . .
Mo8 Mo 0.73542(11) 0.46723(8) 0.08097(4) 0.0721(3) Uani 1 1 d . . . . .
Mo9 Mo 0.58814(10) 0.38720(9) 0.33162(4) 0.0739(3) Uani 1 1 d . . . . .
Mo7 Mo 0.54143(11) 0.37111(9) 0.09007(4) 0.0757(3) Uani 1 1 d . . . . .
Mo1 Mo 0.80886(12) 0.51519(11) 0.41154(4) 0.0871(4) Uani 1 1 d . . . . .
Mo2 Mo 0.88854(12) 0.31664(11) 0.38992(5) 0.0861(4) Uani 1 1 d . . . . .
O2 O 0.7935(8) 0.5117(6) 0.1605(3) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.8179(7) 0.3146(7) 0.2002(3) 0.0652(19) Uani 1 1 d . . . . .
O6 O 0.6314(7) 0.5193(7) 0.2313(3) 0.068(2) Uani 1 1 d . . . . .
O7 O 0.8662(7) 0.5191(6) 0.2700(3) 0.0637(19) Uani 1 1 d . . . . .
O3 O 0.5846(7) 0.3218(7) 0.1640(3) 0.067(2) Uani 1 1 d . . . . .
O8 O 0.6699(8) 0.1192(7) 0.2048(3) 0.071(2) Uani 1 1 d . . . . .
O9 O 0.6013(8) 0.5297(7) 0.1111(3) 0.071(2) Uani 1 1 d . . . . .
O4 O 0.8798(8) 0.3117(7) 0.3093(3) 0.078(2) Uani 1 1 d . . . . .
O10 O 0.6582(7) 0.3137(6) 0.2717(3) 0.0631(19) Uani 1 1 d . . . . .
O1 O 0.7125(8) 0.5207(8) 0.3396(3) 0.076(2) Uani 1 1 d . . . . .
O11 O 0.6938(8) 0.3080(7) 0.0866(3) 0.067(2) Uani 1 1 d . . . . .
O12 O 1.0409(8) 0.3706(7) 0.2366(4) 0.076(2) Uani 1 1 d . . . . .
O13 O 0.7329(9) 0.3616(8) 0.3918(3) 0.081(2) Uani 1 1 d . . . . .
O14 O 0.4750(8) 0.4622(8) 0.2917(4) 0.082(2) Uani 1 1 d . . . . .
O15 O 1.0187(8) 0.5860(8) 0.2021(4) 0.082(2) Uani 1 1 d . . . . .
O16 O 0.7958(9) 0.1220(7) 0.1176(4) 0.078(2) Uani 1 1 d . . . . .
O17 O 0.9490(8) 0.4700(9) 0.3824(3) 0.084(3) Uani 1 1 d . . . . .
O18 O 0.4270(8) 0.2484(8) 0.2267(4) 0.081(2) Uani 1 1 d . . . . .
O19 O 0.5171(9) 0.2790(9) 0.3514(4) 0.090(3) Uani 1 1 d . . . . .
O20 O 0.5660(9) 0.7148(7) 0.1811(4) 0.080(2) Uani 1 1 d . . . . .
O21 O 0.7873(8) 0.7168(7) 0.2409(4) 0.074(2) Uani 1 1 d . . . . .
O22 O 1.0975(9) 0.5498(9) 0.3228(4) 0.089(3) Uani 1 1 d . . . . .
N21 N 0.9664(9) 0.3866(8) 0.1292(4) 0.069(3) Uani 1 1 d . . . . .
O23 O 0.9087(8) 0.1148(8) 0.2371(4) 0.080(2) Uani 1 1 d . . . . .
O24 O 0.7257(10) 0.4654(8) 0.0146(4) 0.086(3) Uani 1 1 d . . . . .
O25 O 0.6175(8) 0.7173(8) 0.3063(4) 0.083(2) Uani 1 1 d . . . . .
N17 N 0.7648(11) 0.7125(9) 0.1332(4) 0.077(3) Uani 1 1 d . . . . .
N18 N 0.7862(10) 0.6458(9) 0.0856(4) 0.075(3) Uani 1 1 d . . . . .
N30 N 0.5581(11) 0.1203(9) 0.1031(5) 0.082(3) Uani 1 1 d . . . . .
N10 N 0.8478(11) 0.7136(10) 0.3499(5) 0.084(3) Uani 1 1 d . . . . .
N25 N 0.4018(9) 0.4481(9) 0.1799(5) 0.078(3) Uani 1 1 d . . . . .
O26 O 0.4685(10) 0.3714(9) 0.0292(4) 0.098(3) Uani 1 1 d . . . . .
N19 N 0.8418(13) 0.8221(10) 0.0825(5) 0.095(4) Uani 1 1 d . . . . .
N6 N 0.7574(10) 0.1175(9) 0.3117(5) 0.077(3) Uani 1 1 d . . . . .
N29 N 0.4876(11) 0.1901(10) 0.0767(5) 0.088(3) Uani 1 1 d . . . . .
N26 N 0.4006(12) 0.4274(10) 0.1253(5) 0.091(4) Uani 1 1 d . . . . .
N2 N 0.5476(11) 0.5047(10) 0.3988(5) 0.083(3) Uani 1 1 d . . . . .
N9 N 0.8610(12) 0.6819(12) 0.4005(5) 0.095(4) Uani 1 1 d . U . . .
N22 N 0.9063(10) 0.4068(9) 0.0820(4) 0.074(3) Uani 1 1 d . . . . .
O27 O 0.8523(11) 0.5478(11) 0.4761(4) 0.110(4) Uani 1 1 d . . . . .
N14 N 1.1001(12) 0.3207(11) 0.3384(5) 0.094(4) Uani 1 1 d . . . . .
O28 O 0.9272(11) 0.2831(11) 0.4505(4) 0.108(4) Uani 1 1 d . . . . .
N5 N 0.8111(11) 0.1496(11) 0.3643(5) 0.086(3) Uani 1 1 d . . . . .
N20 N 0.7922(13) 0.9029(9) 0.1663(5) 0.096(4) Uani 1 1 d . . . . .
H20A H 0.761038 0.893227 0.194581 0.115 Uiso 1 1 calc R U . . .
H20B H 0.817555 0.970976 0.162359 0.115 Uiso 1 1 calc R U . . .
N1 N 0.6406(13) 0.5584(11) 0.4336(4) 0.091(4) Uani 1 1 d . . . . .
N3 N 0.4842(17) 0.6132(13) 0.4643(6) 0.112(5) Uani 1 1 d . . . . .
N27 N 0.2538(12) 0.5263(14) 0.1417(6) 0.104(4) Uani 1 1 d . . . . .
N23 N 1.0486(13) 0.3033(12) 0.0621(5) 0.099(4) Uani 1 1 d . . . . .
N13 N 1.0558(13) 0.2682(12) 0.3760(5) 0.098(4) Uani 1 1 d . . . . .
N7 N 0.7080(15) -0.0055(12) 0.3629(6) 0.107(4) Uani 1 1 d . . . . .
C10 C 0.8007(15) 0.8158(11) 0.1299(6) 0.084(4) Uani 1 1 d . . . . .
N31 N 0.4200(13) 0.0153(12) 0.0517(6) 0.112(5) Uani 1 1 d . . . . .
N32 N 0.5610(16) -0.0744(12) 0.1016(7) 0.119(5) Uani 1 1 d . . . . .
H32A H 0.624915 -0.068380 0.123848 0.142 Uiso 1 1 calc R U . . .
H32B H 0.527775 -0.141744 0.089289 0.142 Uiso 1 1 calc R U . . .
C9 C 0.8265(14) 0.7149(12) 0.0582(6) 0.084(4) Uani 1 1 d . . . . .
H9 H 0.844225 0.692031 0.023561 0.100 Uiso 1 1 calc R U . . .
C1 C 0.5980(19) 0.6234(15) 0.4718(6) 0.103(5) Uani 1 1 d . . . . .
C13 C 0.3080(14) 0.4751(15) 0.1046(7) 0.093(4) Uani 1 1 d . . . . .
H13 H 0.284399 0.472453 0.067701 0.112 Uiso 1 1 calc R U . . .
N11 N 0.9666(16) 0.8336(16) 0.4059(7) 0.127(5) Uani 1 1 d . U . . .
N28 N 0.2842(14) 0.5391(16) 0.2341(6) 0.124(6) Uani 1 1 d . . . . .
H28A H 0.328660 0.526106 0.262590 0.149 Uiso 1 1 calc R U . . .
H28B H 0.221776 0.576089 0.237217 0.149 Uiso 1 1 calc R U . . .
C2 C 0.460(2) 0.5389(15) 0.4211(9) 0.112(6) Uani 1 1 d . U . . .
C4 C 0.6952(17) 0.0236(13) 0.3133(7) 0.098(5) Uani 1 1 d . . . . .
C11 C 0.9574(16) 0.3608(13) 0.0435(7) 0.097(5) Uani 1 1 d . . . . .
H11 H 0.934514 0.366274 0.007272 0.117 Uiso 1 1 calc R U . . .
N8 N 0.6375(18) -0.0355(13) 0.2714(7) 0.133(6) Uani 1 1 d . . . . .
H8A H 0.638643 -0.013722 0.240236 0.159 Uiso 1 1 calc R U . . .
H8B H 0.597312 -0.097230 0.274131 0.159 Uiso 1 1 calc R U . . .
C12 C 1.0473(17) 0.3231(13) 0.1142(7) 0.097(5) Uani 1 1 d . U . . .
C16 C 0.5164(14) 0.0150(12) 0.0873(6) 0.089(4) Uani 1 1 d . . . . .
C15 C 0.4073(17) 0.1255(14) 0.0451(7) 0.104(5) Uani 1 1 d . . . . .
H15 H 0.349406 0.151762 0.021230 0.125 Uiso 1 1 calc R U . . .
C14 C 0.3112(14) 0.5028(13) 0.1866(7) 0.088(4) Uani 1 1 d . . . . .
C8 C 1.1953(18) 0.2806(19) 0.3326(8) 0.112(6) Uani 1 1 d . . . . .
C3 C 0.778(2) 0.0736(15) 0.3911(7) 0.107(6) Uani 1 1 d . . . . .
H3 H 0.802275 0.075488 0.427893 0.129 Uiso 1 1 calc R U . . .
N16 N 1.2640(17) 0.3133(18) 0.2998(10) 0.167(9) Uani 1 1 d . . . . .
H16A H 1.243478 0.366293 0.280392 0.201 Uiso 1 1 calc R U . . .
H16B H 1.329755 0.281886 0.297514 0.201 Uiso 1 1 calc R U . . .
N15 N 1.2204(17) 0.2012(19) 0.3644(9) 0.158(8) Uani 1 1 d . U . . .
C6 C 0.917(2) 0.8048(18) 0.3541(7) 0.118(6) Uani 1 1 d . U . . .
C5 C 0.930(2) 0.7607(18) 0.4342(11) 0.139(8) Uani 1 1 d . U . . .
H5 H 0.947484 0.762946 0.471315 0.167 Uiso 1 1 calc R U . . .
C7 C 1.1302(19) 0.197(2) 0.3911(10) 0.144(9) Uani 1 1 d . U . . .
H7 H 1.122016 0.148839 0.416993 0.173 Uiso 1 1 calc R U . . .
N12 N 0.9229(19) 0.8619(17) 0.3182(7) 0.157(8) Uani 1 1 d . U . . .
H12A H 0.879032 0.842824 0.287653 0.188 Uiso 1 1 calc R U . . .
H12B H 0.970691 0.921751 0.323050 0.188 Uiso 1 1 calc R U . . .
N4 N 0.3528(18) 0.5021(18) 0.3998(9) 0.150(7) Uani 1 1 d . U . . .
H4A H 0.347185 0.426260 0.401094 0.180 Uiso 1 1 calc R U . . .
H4B H 0.345508 0.510172 0.364919 0.180 Uiso 1 1 calc R U . . .
N24 N 1.124(2) 0.2766(18) 0.1468(8) 0.170(9) Uani 1 1 d . U . . .
H24A H 1.122094 0.288075 0.181165 0.205 Uiso 1 1 calc R U . . .
H24B H 1.176548 0.234572 0.133913 0.205 Uiso 1 1 calc R U . . .
Na1 Na 0.4485(12) -0.2935(10) 0.0729(5) 0.183(5) Uani 1 1 d . . . . .
Na2 Na 0.1634(14) 0.5950(17) 0.4393(5) 0.239(7) Uani 1 1 d . . . . .
Na4 Na 0.3720(17) 0.7447(13) 0.5314(6) 0.231(7) Uani 1 1 d . . . . .
Na5 Na 0.9185(19) 0.344(3) -0.1035(12) 0.220(14) Uani 0.5 1 d . . P . .
Na6 Na 0.8801(19) 0.0036(11) 0.0469(8) 0.146(7) Uani 0.5 1 d . . P . .
O1W O 0.7427(14) 0.1399(13) -0.0015(6) 0.144(6) Uani 1 1 d . . . . .
O2W O 0.884(3) -0.085(2) -0.0337(14) 0.289(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo11 Mo12 2.5806(14) . ?
Mo11 O5 1.969(8) . ?
Mo11 O8 1.965(9) . ?
Mo11 O4 1.982(9) . ?
Mo11 O10 2.286(8) . ?
Mo11 O23 1.690(9) . ?
Mo11 N6 2.154(11) . ?
Mo4 Mo3 2.5783(14) . ?
Mo4 O2 1.994(9) . ?
Mo4 O5 2.286(8) . ?
Mo4 O7 1.970(8) . ?
Mo4 O12 1.973(9) . ?
Mo4 O15 1.661(10) . ?
Mo4 N21 2.164(10) . ?
Mo6 Mo5 2.5748(15) . ?
Mo6 O2 2.103(8) . ?
Mo6 O6 1.974(9) . ?
Mo6 O9 2.217(8) . ?
Mo6 O20 1.701(9) . ?
Mo6 O21 1.916(9) . ?
Mo6 N17 2.156(12) . ?
Mo12 O5 1.958(8) . ?
Mo12 O3 2.091(9) . ?
Mo12 O8 1.914(8) . ?
Mo12 O11 2.215(8) . ?
Mo12 O16 1.692(9) . ?
Mo12 N30 2.198(11) . ?
Mo5 O6 1.975(8) . ?
Mo5 O7 2.300(7) . ?
Mo5 O1 2.003(9) . ?
Mo5 O21 1.943(9) . ?
Mo5 O25 1.666(9) . ?
Mo5 N10 2.172(13) . ?
Mo10 Mo9 2.5760(15) . ?
Mo10 O6 2.271(8) . ?
Mo10 O3 1.992(9) . ?
Mo10 O10 1.961(8) . ?
Mo10 O14 1.974(9) . ?
Mo10 O18 1.686(9) . ?
Mo10 N25 2.188(11) . ?
Mo3 O7 1.950(8) . ?
Mo3 O4 2.131(10) . ?
Mo3 O12 1.924(9) . ?
Mo3 O17 2.216(10) . ?
Mo3 O22 1.672(10) . ?
Mo3 N14 2.191(12) . ?
Mo8 Mo7 2.5869(18) . ?
Mo8 O2 2.061(8) . ?
Mo8 O9 1.980(9) . ?
Mo8 O11 1.976(8) . ?
Mo8 O24 1.697(9) . ?
Mo8 N18 2.176(11) . ?
Mo8 N22 2.167(12) . ?
Mo9 O10 1.962(8) . ?
Mo9 O1 2.101(10) . ?
Mo9 O13 2.213(9) . ?
Mo9 O14 1.904(10) . ?
Mo9 O19 1.692(10) . ?
Mo9 N2 2.185(11) . ?
Mo7 O3 2.078(8) . ?
Mo7 O9 1.972(8) . ?
Mo7 O11 1.985(9) . ?
Mo7 O26 1.689(10) . ?
Mo7 N29 2.196(11) . ?
Mo7 N26 2.088(16) . ?
Mo1 Mo2 2.5914(19) . ?
Mo1 O1 2.055(9) . ?
Mo1 O13 1.982(10) . ?
Mo1 O17 1.971(10) . ?
Mo1 N9 2.130(15) . ?
Mo1 O27 1.663(11) . ?
Mo1 N1 2.201(14) . ?
Mo2 O4 2.059(9) . ?
Mo2 O13 1.940(10) . ?
Mo2 O17 1.987(11) . ?
Mo2 O28 1.676(10) . ?
Mo2 N5 2.143(14) . ?
Mo2 N13 2.143(16) . ?
O9 Na1 3.009(15) 1_565 ?
O13 Na4 2.887(17) 2_666 ?
O15 Na5 2.96(2) 2_765 ?
O16 Na6 2.48(2) . ?
O17 Na2 2.994(18) 1_655 ?
O20 Na1 2.935(14) 1_565 ?
O22 Na2 2.970(16) 1_655 ?
N21 N22 1.382(15) . ?
N21 C12 1.306(19) . ?
N17 N18 1.422(15) . ?
N17 C10 1.308(17) . ?
N18 C9 1.277(17) . ?
N30 N29 1.381(16) . ?
N30 C16 1.322(17) . ?
N10 N9 1.399(18) . ?
N10 C6 1.33(2) . ?
N25 N26 1.393(17) . ?
N25 C14 1.291(18) . ?
O26 Na1 2.968(18) 2_655 ?
N19 C10 1.384(19) . ?
N19 C9 1.336(18) . ?
N19 Na6 2.518(18) 1_565 ?
N6 N5 1.413(16) . ?
N6 C4 1.33(2) . ?
N29 C15 1.315(19) . ?
N26 C13 1.34(2) . ?
N2 N1 1.399(18) . ?
N2 C2 1.30(2) . ?
N9 C5 1.35(2) . ?
N22 C11 1.296(18) . ?
O27 Na2 2.97(2) 2_666 ?
N14 N13 1.375(19) . ?
N14 C8 1.26(2) . ?
N5 C3 1.30(2) . ?
N20 H20A 0.8800 . ?
N20 H20B 0.8800 . ?
N20 C10 1.314(18) . ?
N1 C1 1.328(19) . ?
N3 C1 1.33(3) . ?
N3 C2 1.31(2) . ?
N3 Na4 2.683(19) . ?
N27 C13 1.31(2) . ?
N27 C14 1.33(2) . ?
N27 Na5 2.76(2) 2_665 ?
N23 C11 1.37(2) . ?
N23 C12 1.33(2) . ?
N13 C7 1.31(2) . ?
N7 C4 1.36(2) . ?
N7 C3 1.30(2) . ?
N31 C16 1.366(19) . ?
N31 C15 1.36(2) . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
N32 C16 1.28(2) . ?
N32 Na1 2.847(18) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
N11 C6 1.37(2) . ?
N11 C5 1.31(3) . ?
N28 H28A 0.8800 . ?
N28 H28B 0.8800 . ?
N28 C14 1.33(2) . ?
C2 N4 1.35(3) . ?
C4 N8 1.30(2) . ?
C11 H11 0.9500 . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
C12 N24 1.34(2) . ?
C15 H15 0.9500 . ?
C8 N16 1.34(3) . ?
C8 N15 1.35(2) . ?
C3 H3 0.9500 . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N15 C7 1.35(3) . ?
C6 N12 1.23(2) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 Na2 2.78(3) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
Na2 Na4 3.45(2) . ?
Na6 Na6 3.97(4) 2_755 ?
Na6 O1W 2.66(3) . ?
Na6 O2W 3.01(4) 2_755 ?
Na6 O2W 2.20(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
O5 Mo11 Mo12 48.7(2) . . ?
O5 Mo11 O4 91.0(3) . . ?
O5 Mo11 O10 82.3(3) . . ?
O5 Mo11 N6 163.6(4) . . ?
O8 Mo11 Mo12 47.5(2) . . ?
O8 Mo11 O5 94.7(3) . . ?
O8 Mo11 O4 154.3(4) . . ?
O8 Mo11 O10 78.7(3) . . ?
O8 Mo11 N6 86.2(4) . . ?
O4 Mo11 Mo12 138.2(2) . . ?
O4 Mo11 O10 77.3(3) . . ?
O4 Mo11 N6 81.5(4) . . ?
O10 Mo11 Mo12 85.48(19) . . ?
O23 Mo11 Mo12 99.2(3) . . ?
O23 Mo11 O5 103.3(4) . . ?
O23 Mo11 O8 101.9(4) . . ?
O23 Mo11 O4 101.1(4) . . ?
O23 Mo11 O10 174.2(4) . . ?
O23 Mo11 N6 92.5(4) . . ?
N6 Mo11 Mo12 133.5(3) . . ?
N6 Mo11 O10 81.8(4) . . ?
O2 Mo4 Mo3 138.2(2) . . ?
O2 Mo4 O5 77.9(3) . . ?
O2 Mo4 N21 81.3(4) . . ?
O5 Mo4 Mo3 85.41(19) . . ?
O7 Mo4 Mo3 48.5(2) . . ?
O7 Mo4 O2 91.0(3) . . ?
O7 Mo4 O5 82.3(3) . . ?
O7 Mo4 O12 94.8(3) . . ?
O7 Mo4 N21 162.8(4) . . ?
O12 Mo4 Mo3 47.8(3) . . ?
O12 Mo4 O2 154.9(3) . . ?
O12 Mo4 O5 78.7(3) . . ?
O12 Mo4 N21 86.1(4) . . ?
O15 Mo4 Mo3 99.5(3) . . ?
O15 Mo4 O2 99.8(4) . . ?
O15 Mo4 O5 174.5(4) . . ?
O15 Mo4 O7 102.9(4) . . ?
O15 Mo4 O12 102.6(4) . . ?
O15 Mo4 N21 93.6(4) . . ?
N21 Mo4 Mo3 133.7(3) . . ?
N21 Mo4 O5 81.1(3) . . ?
O2 Mo6 Mo5 101.4(2) . . ?
O2 Mo6 O9 70.2(3) . . ?
O2 Mo6 N17 75.5(4) . . ?
O6 Mo6 Mo5 49.3(2) . . ?
O6 Mo6 O2 87.3(3) . . ?
O6 Mo6 O9 94.9(3) . . ?
O6 Mo6 N17 162.8(4) . . ?
O9 Mo6 Mo5 144.2(2) . . ?
O20 Mo6 Mo5 102.3(3) . . ?
O20 Mo6 O2 155.7(4) . . ?
O20 Mo6 O6 103.9(4) . . ?
O20 Mo6 O9 87.2(4) . . ?
O20 Mo6 O21 104.1(4) . . ?
O20 Mo6 N17 92.3(4) . . ?
O21 Mo6 Mo5 48.6(3) . . ?
O21 Mo6 O2 95.8(3) . . ?
O21 Mo6 O6 96.6(4) . . ?
O21 Mo6 O9 161.4(4) . . ?
O21 Mo6 N17 84.7(4) . . ?
N17 Mo6 Mo5 133.0(3) . . ?
N17 Mo6 O9 80.0(4) . . ?
O5 Mo12 Mo11 49.1(2) . . ?
O5 Mo12 O3 87.6(3) . . ?
O5 Mo12 O11 95.2(3) . . ?
O5 Mo12 N30 164.3(4) . . ?
O3 Mo12 Mo11 100.8(2) . . ?
O3 Mo12 O11 71.1(3) . . ?
O3 Mo12 N30 76.7(4) . . ?
O8 Mo12 Mo11 49.1(3) . . ?
O8 Mo12 O5 96.7(3) . . ?
O8 Mo12 O3 93.7(3) . . ?
O8 Mo12 O11 160.3(4) . . ?
O8 Mo12 N30 84.7(4) . . ?
O11 Mo12 Mo11 144.2(2) . . ?
O16 Mo12 Mo11 102.0(3) . . ?
O16 Mo12 O5 104.0(4) . . ?
O16 Mo12 O3 156.6(4) . . ?
O16 Mo12 O8 104.8(4) . . ?
O16 Mo12 O11 87.4(4) . . ?
O16 Mo12 N30 90.7(5) . . ?
N30 Mo12 Mo11 133.8(3) . . ?
N30 Mo12 O11 79.7(4) . . ?
O6 Mo5 Mo6 49.3(2) . . ?
O6 Mo5 O7 82.4(3) . . ?
O6 Mo5 O1 90.6(4) . . ?
O6 Mo5 N10 162.8(4) . . ?
O7 Mo5 Mo6 85.4(2) . . ?
O1 Mo5 Mo6 138.5(3) . . ?
O1 Mo5 O7 78.1(3) . . ?
O1 Mo5 N10 81.2(4) . . ?
O21 Mo5 Mo6 47.7(3) . . ?
O21 Mo5 O6 95.7(4) . . ?
O21 Mo5 O7 79.6(3) . . ?
O21 Mo5 O1 155.7(4) . . ?
O21 Mo5 N10 86.1(4) . . ?
O25 Mo5 Mo6 99.1(4) . . ?
O25 Mo5 O6 103.0(4) . . ?
O25 Mo5 O7 174.5(4) . . ?
O25 Mo5 O1 100.3(4) . . ?
O25 Mo5 O21 101.0(4) . . ?
O25 Mo5 N10 93.3(5) . . ?
N10 Mo5 Mo6 133.6(4) . . ?
N10 Mo5 O7 81.2(4) . . ?
O6 Mo10 Mo9 85.6(2) . . ?
O3 Mo10 Mo9 138.5(2) . . ?
O3 Mo10 O6 78.8(3) . . ?
O3 Mo10 N25 81.0(4) . . ?
O10 Mo10 Mo9 49.0(2) . . ?
O10 Mo10 O6 82.7(3) . . ?
O10 Mo10 O3 90.8(3) . . ?
O10 Mo10 O14 94.8(4) . . ?
O10 Mo10 N25 163.1(4) . . ?
O14 Mo10 Mo9 47.2(3) . . ?
O14 Mo10 O6 78.7(4) . . ?
O14 Mo10 O3 155.9(4) . . ?
O14 Mo10 N25 87.2(4) . . ?
O18 Mo10 Mo9 99.1(3) . . ?
O18 Mo10 O6 173.9(4) . . ?
O18 Mo10 O3 99.9(4) . . ?
O18 Mo10 O10 103.3(4) . . ?
O18 Mo10 O14 101.6(4) . . ?
O18 Mo10 N25 92.6(4) . . ?
N25 Mo10 Mo9 134.3(3) . . ?
N25 Mo10 O6 81.3(4) . . ?
O7 Mo3 Mo4 49.2(2) . . ?
O7 Mo3 O4 86.7(3) . . ?
O7 Mo3 O17 95.0(3) . . ?
O7 Mo3 N14 161.0(5) . . ?
O4 Mo3 Mo4 100.9(2) . . ?
O4 Mo3 O17 70.3(4) . . ?
O4 Mo3 N14 74.3(5) . . ?
O12 Mo3 Mo4 49.4(3) . . ?
O12 Mo3 O7 97.1(4) . . ?
O12 Mo3 O4 94.5(4) . . ?
O12 Mo3 O17 160.0(4) . . ?
O12 Mo3 N14 84.6(5) . . ?
O17 Mo3 Mo4 144.2(2) . . ?
O22 Mo3 Mo4 102.8(4) . . ?
O22 Mo3 O7 105.1(4) . . ?
O22 Mo3 O4 155.9(4) . . ?
O22 Mo3 O12 104.5(5) . . ?
O22 Mo3 O17 87.5(4) . . ?
O22 Mo3 N14 92.6(5) . . ?
N14 Mo3 Mo4 133.7(4) . . ?
N14 Mo3 O17 78.8(5) . . ?
O2 Mo8 Mo7 97.7(3) . . ?
O2 Mo8 N18 78.1(4) . . ?
O2 Mo8 N22 81.0(4) . . ?
O9 Mo8 Mo7 49.0(2) . . ?
O9 Mo8 O2 75.9(3) . . ?
O9 Mo8 N18 82.9(4) . . ?
O9 Mo8 N22 156.6(4) . . ?
O11 Mo8 Mo7 49.4(3) . . ?
O11 Mo8 O2 94.7(3) . . ?
O11 Mo8 O9 94.8(4) . . ?
O11 Mo8 N18 172.8(4) . . ?
O11 Mo8 N22 83.7(4) . . ?
O24 Mo8 Mo7 102.0(4) . . ?
O24 Mo8 O2 159.4(4) . . ?
O24 Mo8 O9 113.3(4) . . ?
O24 Mo8 O11 102.6(4) . . ?
O24 Mo8 N18 84.6(4) . . ?
O24 Mo8 N22 89.7(5) . . ?
N18 Mo8 Mo7 130.4(3) . . ?
N22 Mo8 Mo7 132.9(3) . . ?
N22 Mo8 N18 95.7(4) . . ?
O10 Mo9 Mo10 48.9(2) . . ?
O10 Mo9 O1 87.7(3) . . ?
O10 Mo9 O13 94.6(3) . . ?
O10 Mo9 N2 164.2(4) . . ?
O1 Mo9 Mo10 101.1(2) . . ?
O1 Mo9 O13 70.0(4) . . ?
O1 Mo9 N2 76.4(4) . . ?
O13 Mo9 Mo10 143.4(2) . . ?
O14 Mo9 Mo10 49.5(3) . . ?
O14 Mo9 O10 97.0(4) . . ?
O14 Mo9 O1 94.2(4) . . ?
O14 Mo9 O13 160.0(4) . . ?
O14 Mo9 N2 84.3(4) . . ?
O19 Mo9 Mo10 102.7(4) . . ?
O19 Mo9 O10 103.8(4) . . ?
O19 Mo9 O1 155.5(4) . . ?
O19 Mo9 O13 87.4(5) . . ?
O19 Mo9 O14 105.5(5) . . ?
O19 Mo9 N2 90.9(5) . . ?
N2 Mo9 Mo10 133.8(3) . . ?
N2 Mo9 O13 80.2(4) . . ?
O3 Mo7 Mo8 98.7(2) . . ?
O3 Mo7 N29 76.8(4) . . ?
O3 Mo7 N26 80.7(4) . . ?
O9 Mo7 Mo8 49.2(3) . . ?
O9 Mo7 O3 95.8(3) . . ?
O9 Mo7 O11 94.8(4) . . ?
O9 Mo7 N29 172.3(4) . . ?
O9 Mo7 N26 84.3(4) . . ?
O11 Mo7 Mo8 49.1(2) . . ?
O11 Mo7 O3 76.2(3) . . ?
O11 Mo7 N29 81.7(4) . . ?
O11 Mo7 N26 156.7(4) . . ?
O26 Mo7 Mo8 101.5(4) . . ?
O26 Mo7 O3 158.2(5) . . ?
O26 Mo7 O9 103.4(4) . . ?
O26 Mo7 O11 111.7(5) . . ?
O26 Mo7 N29 84.2(5) . . ?
O26 Mo7 N26 91.0(5) . . ?
N29 Mo7 Mo8 129.3(4) . . ?
N26 Mo7 Mo8 133.5(3) . . ?
N26 Mo7 N29 96.1(5) . . ?
O1 Mo1 Mo2 98.1(2) . . ?
O1 Mo1 N9 81.3(4) . . ?
O1 Mo1 N1 77.3(4) . . ?
O13 Mo1 Mo2 48.0(3) . . ?
O13 Mo1 O1 75.6(4) . . ?
O13 Mo1 N9 156.6(4) . . ?
O13 Mo1 N1 82.5(5) . . ?
O17 Mo1 Mo2 49.4(3) . . ?
O17 Mo1 O1 95.6(3) . . ?
O17 Mo1 O13 93.7(4) . . ?
O17 Mo1 N9 84.7(5) . . ?
O17 Mo1 N1 172.5(4) . . ?
N9 Mo1 Mo2 134.0(4) . . ?
N9 Mo1 N1 96.2(5) . . ?
O27 Mo1 Mo2 102.3(4) . . ?
O27 Mo1 O1 158.1(5) . . ?
O27 Mo1 O13 113.0(5) . . ?
O27 Mo1 O17 103.6(5) . . ?
O27 Mo1 N9 89.9(6) . . ?
O27 Mo1 N1 83.9(5) . . ?
N1 Mo1 Mo2 128.8(4) . . ?
O4 Mo2 Mo1 98.1(2) . . ?
O4 Mo2 N5 80.5(4) . . ?
O4 Mo2 N13 77.6(4) . . ?
O13 Mo2 Mo1 49.4(3) . . ?
O13 Mo2 O4 94.2(4) . . ?
O13 Mo2 O17 94.5(4) . . ?
O13 Mo2 N5 84.6(5) . . ?
O13 Mo2 N13 171.8(4) . . ?
O17 Mo2 Mo1 48.8(3) . . ?
O17 Mo2 O4 76.4(4) . . ?
O17 Mo2 N5 156.8(4) . . ?
O17 Mo2 N13 83.4(5) . . ?
O28 Mo2 Mo1 101.7(5) . . ?
O28 Mo2 O4 159.3(5) . . ?
O28 Mo2 O13 103.3(5) . . ?
O28 Mo2 O17 112.6(5) . . ?
O28 Mo2 N5 90.1(5) . . ?
O28 Mo2 N13 84.8(6) . . ?
N5 Mo2 Mo1 133.8(3) . . ?
N13 Mo2 Mo1 130.9(4) . . ?
N13 Mo2 N5 94.2(5) . . ?
Mo4 O2 Mo6 123.9(4) . . ?
Mo4 O2 Mo8 131.5(4) . . ?
Mo8 O2 Mo6 104.3(4) . . ?
Mo11 O5 Mo4 133.3(4) . . ?
Mo12 O5 Mo11 82.2(3) . . ?
Mo12 O5 Mo4 143.9(4) . . ?
Mo6 O6 Mo5 81.4(3) . . ?
Mo6 O6 Mo10 144.6(4) . . ?
Mo5 O6 Mo10 133.5(4) . . ?
Mo4 O7 Mo5 132.6(4) . . ?
Mo3 O7 Mo4 82.3(3) . . ?
Mo3 O7 Mo5 144.4(4) . . ?
Mo10 O3 Mo12 124.8(4) . . ?
Mo10 O3 Mo7 131.1(4) . . ?
Mo7 O3 Mo12 103.9(4) . . ?
Mo12 O8 Mo11 83.4(3) . . ?
Mo6 O9 Na1 97.6(4) . 1_565 ?
Mo8 O9 Mo6 103.0(4) . . ?
Mo8 O9 Na1 128.1(5) . 1_565 ?
Mo7 O9 Mo6 133.8(4) . . ?
Mo7 O9 Mo8 81.8(3) . . ?
Mo7 O9 Na1 115.5(4) . 1_565 ?
Mo11 O4 Mo3 123.5(5) . . ?
Mo11 O4 Mo2 132.4(5) . . ?
Mo2 O4 Mo3 103.6(4) . . ?
Mo10 O10 Mo11 133.2(4) . . ?
Mo10 O10 Mo9 82.1(3) . . ?
Mo9 O10 Mo11 144.1(4) . . ?
Mo5 O1 Mo9 124.0(4) . . ?
Mo5 O1 Mo1 131.2(5) . . ?
Mo1 O1 Mo9 104.6(4) . . ?
Mo8 O11 Mo12 134.0(4) . . ?
Mo8 O11 Mo7 81.5(3) . . ?
Mo7 O11 Mo12 102.7(4) . . ?
Mo3 O12 Mo4 82.8(3) . . ?
Mo9 O13 Na4 104.1(5) . 2_666 ?
Mo1 O13 Mo9 103.1(4) . . ?
Mo1 O13 Na4 120.4(5) . 2_666 ?
Mo2 O13 Mo9 135.1(5) . . ?
Mo2 O13 Mo1 82.7(4) . . ?
Mo2 O13 Na4 111.0(5) . 2_666 ?
Mo9 O14 Mo10 83.2(4) . . ?
Mo4 O15 Na5 125.0(9) . 2_765 ?
Mo12 O16 Na6 164.7(8) . . ?
Mo3 O17 Na2 98.3(5) . 1_655 ?
Mo1 O17 Mo3 133.9(4) . . ?
Mo1 O17 Mo2 81.8(4) . . ?
Mo1 O17 Na2 114.7(5) . 1_655 ?
Mo2 O17 Mo3 103.1(4) . . ?
Mo2 O17 Na2 127.9(5) . 1_655 ?
Mo6 O20 Na1 115.0(5) . 1_565 ?
Mo6 O21 Mo5 83.7(3) . . ?
Mo3 O22 Na2 114.8(6) . 1_655 ?
N22 N21 Mo4 122.1(7) . . ?
C12 N21 Mo4 133.8(11) . . ?
C12 N21 N22 103.3(11) . . ?
N18 N17 Mo6 118.0(8) . . ?
C10 N17 Mo6 136.6(10) . . ?
C10 N17 N18 105.3(11) . . ?
N17 N18 Mo8 113.0(8) . . ?
C9 N18 Mo8 140.8(10) . . ?
C9 N18 N17 106.1(11) . . ?
N29 N30 Mo12 115.2(8) . . ?
C16 N30 Mo12 137.3(10) . . ?
C16 N30 N29 107.2(11) . . ?
N9 N10 Mo5 121.1(9) . . ?
C6 N10 Mo5 133.5(13) . . ?
C6 N10 N9 104.9(13) . . ?
N26 N25 Mo10 119.8(9) . . ?
C14 N25 Mo10 133.8(11) . . ?
C14 N25 N26 104.8(13) . . ?
Mo7 O26 Na1 126.1(6) . 2_655 ?
C10 N19 Na6 124.7(10) . 1_565 ?
C9 N19 C10 102.5(12) . . ?
C9 N19 Na6 130.8(11) . 1_565 ?
N5 N6 Mo11 121.0(9) . . ?
C4 N6 Mo11 134.0(11) . . ?
C4 N6 N5 104.3(12) . . ?
N30 N29 Mo7 116.1(8) . . ?
C15 N29 Mo7 135.8(11) . . ?
C15 N29 N30 107.8(12) . . ?
N25 N26 Mo7 122.9(9) . . ?
C13 N26 Mo7 129.4(11) . . ?
C13 N26 N25 105.9(14) . . ?
N1 N2 Mo9 116.2(9) . . ?
C2 N2 Mo9 140.1(14) . . ?
C2 N2 N1 103.4(14) . . ?
N10 N9 Mo1 120.5(9) . . ?
C5 N9 Mo1 128.8(15) . . ?
C5 N9 N10 109.2(17) . . ?
N21 N22 Mo8 119.5(8) . . ?
C11 N22 Mo8 130.0(12) . . ?
C11 N22 N21 108.6(13) . . ?
Mo1 O27 Na2 128.5(7) . 2_666 ?
N13 N14 Mo3 117.9(10) . . ?
C8 N14 Mo3 134.4(15) . . ?
C8 N14 N13 107.7(15) . . ?
N6 N5 Mo2 120.8(8) . . ?
C3 N5 Mo2 130.7(12) . . ?
C3 N5 N6 106.3(14) . . ?
H20A N20 H20B 120.0 . . ?
C10 N20 H20A 120.0 . . ?
C10 N20 H20B 120.0 . . ?
N2 N1 Mo1 114.8(8) . . ?
C1 N1 Mo1 138.4(14) . . ?
C1 N1 N2 106.7(15) . . ?
C1 N3 Na4 117.9(13) . . ?
C2 N3 C1 103.7(17) . . ?
C2 N3 Na4 138.3(17) . . ?
C13 N27 C14 104.3(14) . . ?
C13 N27 Na5 113.3(12) . 2_665 ?
C14 N27 Na5 142.0(14) . 2_665 ?
C12 N23 C11 102.0(14) . . ?
N14 N13 Mo2 114.6(9) . . ?
C7 N13 Mo2 138.5(15) . . ?
C7 N13 N14 106.8(17) . . ?
C3 N7 C4 104.4(15) . . ?
N17 C10 N19 111.7(13) . . ?
N17 C10 N20 123.2(14) . . ?
N20 C10 N19 124.9(12) . . ?
C15 N31 C16 105.9(13) . . ?
H32A N32 H32B 120.0 . . ?
C16 N32 H32A 120.0 . . ?
C16 N32 H32B 120.0 . . ?
C16 N32 Na1 122.1(12) . . ?
Na1 N32 H32A 117.5 . . ?
Na1 N32 H32B 6.1 . . ?
N18 C9 N19 114.4(14) . . ?
N18 C9 H9 122.8 . . ?
N19 C9 H9 122.8 . . ?
N1 C1 N3 110.8(17) . . ?
N26 C13 H13 124.4 . . ?
N27 C13 N26 111.2(15) . . ?
N27 C13 H13 124.4 . . ?
C5 N11 C6 109.2(18) . . ?
H28A N28 H28B 120.0 . . ?
C14 N28 H28A 120.0 . . ?
C14 N28 H28B 120.0 . . ?
N2 C2 N3 115(2) . . ?
N2 C2 N4 121(2) . . ?
N3 C2 N4 123(2) . . ?
N6 C4 N7 111.3(16) . . ?
N8 C4 N6 122.7(16) . . ?
N8 C4 N7 125.8(17) . . ?
N22 C11 N23 110.8(16) . . ?
N22 C11 H11 124.6 . . ?
N23 C11 H11 124.6 . . ?
C4 N8 H8A 120.0 . . ?
C4 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
N21 C12 N23 115.1(16) . . ?
N21 C12 N24 124.9(16) . . ?
N23 C12 N24 120.0(16) . . ?
N30 C16 N31 109.4(13) . . ?
N32 C16 N30 125.6(15) . . ?
N32 C16 N31 125.0(14) . . ?
N29 C15 N31 109.6(15) . . ?
N29 C15 H15 125.2 . . ?
N31 C15 H15 125.2 . . ?
N25 C14 N27 113.5(16) . . ?
N25 C14 N28 122.4(16) . . ?
N28 C14 N27 123.9(16) . . ?
N14 C8 N16 124(2) . . ?
N14 C8 N15 111.5(19) . . ?
N16 C8 N15 124.2(19) . . ?
N5 C3 N7 113.6(16) . . ?
N5 C3 H3 123.2 . . ?
N7 C3 H3 123.2 . . ?
C8 N16 H16A 120.0 . . ?
C8 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C7 N15 C8 104.4(18) . . ?
N10 C6 N11 109.2(17) . . ?
N12 C6 N10 124(2) . . ?
N12 C6 N11 126(2) . . ?
N9 C5 H5 126.4 . . ?
N11 C5 N9 107(2) . . ?
N11 C5 H5 126.4 . . ?
N13 C7 N15 110(2) . . ?
N13 C7 H7 125.1 . . ?
N15 C7 H7 125.1 . . ?
C6 N12 H12A 120.0 . . ?
C6 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C2 N4 H4A 106.9 . . ?
C2 N4 H4B 106.9 . . ?
C2 N4 Na2 121.8(15) . . ?
H4A N4 H4B 106.7 . . ?
Na2 N4 H4A 106.9 . . ?
Na2 N4 H4B 106.9 . . ?
C12 N24 H24A 120.0 . . ?
C12 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
O20 Na1 O9 54.6(3) 1_545 1_545 ?
O20 Na1 O26 129.2(6) 1_545 2_655 ?
O26 Na1 O9 82.8(4) 2_655 1_545 ?
N32 Na1 O9 110.0(6) . 1_545 ?
N32 Na1 O20 73.4(5) . 1_545 ?
N32 Na1 O26 101.4(6) . 2_655 ?
O17 Na2 Na4 165.6(6) 1_455 . ?
O22 Na2 O17 54.2(4) 1_455 1_455 ?
O22 Na2 O27 132.3(7) 1_455 2_666 ?
O22 Na2 Na4 139.3(7) 1_455 . ?
O27 Na2 O17 87.0(6) 2_666 1_455 ?
O27 Na2 Na4 83.3(4) 2_666 . ?
N4 Na2 O17 110.2(7) . 1_455 ?
N4 Na2 O22 74.8(6) . 1_455 ?
N4 Na2 O27 98.5(8) . 2_666 ?
N4 Na2 Na4 81.9(6) . . ?
O13 Na4 Na2 85.5(6) 2_666 . ?
N3 Na4 O13 117.8(6) . 2_666 ?
N3 Na4 Na2 74.5(7) . . ?
N27 Na5 O15 73.1(6) 2_665 2_765 ?
O16 Na6 N19 93.4(7) . 1_545 ?
O16 Na6 Na6 144.4(8) . 2_755 ?
O16 Na6 O1W 73.9(6) . . ?
O16 Na6 O2W 114.0(8) . 2_755 ?
N19 Na6 Na6 115.8(8) 1_545 2_755 ?
N19 Na6 O1W 132.2(10) 1_545 . ?
N19 Na6 O2W 122.5(10) 1_545 2_755 ?
O1W Na6 Na6 97.6(7) . 2_755 ?
O1W Na6 O2W 104.4(8) . 2_755 ?
O2W Na6 O16 155.2(14) . . ?
O2W Na6 N19 92.9(9) . 1_545 ?
O2W Na6 Na6 48.8(10) . 2_755 ?
O2W Na6 Na6 33.4(7) 2_755 2_755 ?
O2W Na6 O1W 84.1(11) . . ?
O2W Na6 O2W 82.2(14) . 2_755 ?
Na6 O2W Na6 97.8(14) . 2_755 ?

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
Mo11 Mo12 O16 Na6 170(2) . . . . ?
Mo11 N6 N5 Mo2 23.7(14) . . . . ?
Mo11 N6 N5 C3 -171.2(10) . . . . ?
Mo11 N6 C4 N7 169.4(11) . . . . ?
Mo11 N6 C4 N8 -6(3) . . . . ?
Mo4 Mo3 O22 Na2 165.9(5) . . . 1_655 ?
Mo4 N21 N22 Mo8 -26.3(12) . . . . ?
Mo4 N21 N22 C11 167.7(9) . . . . ?
Mo4 N21 C12 N23 -167.2(11) . . . . ?
Mo4 N21 C12 N24 14(3) . . . . ?
Mo6 N17 N18 Mo8 -4.1(11) . . . . ?
Mo6 N17 N18 C9 173.5(10) . . . . ?
Mo6 N17 C10 N19 -173.9(11) . . . . ?
Mo6 N17 C10 N20 3(3) . . . . ?
Mo12 N30 N29 Mo7 -0.7(14) . . . . ?
Mo12 N30 N29 C15 173.7(12) . . . . ?
Mo12 N30 C16 N31 -174.0(13) . . . . ?
Mo12 N30 C16 N32 4(3) . . . . ?
Mo5 Mo6 O20 Na1 -166.7(4) . . . 1_565 ?
Mo5 N10 N9 Mo1 26.0(15) . . . . ?
Mo5 N10 N9 C5 -166.9(14) . . . . ?
Mo5 N10 C6 N11 167.4(13) . . . . ?
Mo5 N10 C6 N12 -3(3) . . . . ?
Mo10 N25 N26 Mo7 -25.2(13) . . . . ?
Mo10 N25 N26 C13 169.0(9) . . . . ?
Mo10 N25 C14 N27 -169.1(11) . . . . ?
Mo10 N25 C14 N28 16(2) . . . . ?
Mo3 Mo4 O15 Na5 159.1(6) . . . 2_765 ?
Mo3 N14 N13 Mo2 1.6(14) . . . . ?
Mo3 N14 N13 C7 178.6(15) . . . . ?
Mo3 N14 C8 N16 3(4) . . . . ?
Mo3 N14 C8 N15 -178.0(16) . . . . ?
Mo8 Mo7 O26 Na1 49.2(6) . . . 2_655 ?
Mo8 N18 C9 N19 -179.9(12) . . . . ?
Mo8 N22 C11 N23 -160.8(11) . . . . ?
Mo9 N2 N1 Mo1 1.4(12) . . . . ?
Mo9 N2 N1 C1 -178.7(10) . . . . ?
Mo9 N2 C2 N3 178.0(12) . . . . ?
Mo9 N2 C2 N4 -4(3) . . . . ?
Mo7 N29 C15 N31 175.5(13) . . . . ?
Mo7 N26 C13 N27 -162.8(11) . . . . ?
Mo1 N9 C5 N11 160.4(15) . . . . ?
Mo1 N1 C1 N3 -179.0(12) . . . . ?
Mo2 Mo1 O27 Na2 -47.1(9) . . . 2_666 ?
Mo2 N5 C3 N7 162.8(12) . . . . ?
Mo2 N13 C7 N15 175.6(16) . . . . ?
O2 Mo4 O15 Na5 -58.1(7) . . . 2_765 ?
O2 Mo6 O20 Na1 -0.6(13) . . . 1_565 ?
O5 Mo12 O16 Na6 -139(2) . . . . ?
O6 Mo6 O20 Na1 -116.1(5) . . . 1_565 ?
O7 Mo4 O15 Na5 -151.5(6) . . . 2_765 ?
O7 Mo3 O22 Na2 115.1(6) . . . 1_655 ?
O3 Mo12 O16 Na6 -21(3) . . . . ?
O3 Mo7 O26 Na1 -108.8(13) . . . 2_655 ?
O8 Mo12 O16 Na6 120(2) . . . . ?
O9 Mo6 O20 Na1 -21.7(5) . . . 1_565 ?
O9 Mo7 O26 Na1 99.6(6) . . . 2_655 ?
O4 Mo3 O22 Na2 -2.1(14) . . . 1_655 ?
O1 Mo1 O27 Na2 111.7(14) . . . 2_666 ?
O11 Mo12 O16 Na6 -44(2) . . . . ?
O11 Mo7 O26 Na1 -1.1(8) . . . 2_655 ?
O12 Mo4 O15 Na5 110.5(6) . . . 2_765 ?
O12 Mo3 O22 Na2 -143.2(6) . . . 1_655 ?
O13 Mo1 O27 Na2 2.3(10) . . . 2_666 ?
O17 Mo3 O22 Na2 20.6(6) . . . 1_655 ?
O17 Mo1 O27 Na2 -97.8(9) . . . 2_666 ?
O21 Mo6 O20 Na1 143.3(5) . . . 1_565 ?
N21 Mo4 O15 Na5 23.7(7) . . . 2_765 ?
N21 N22 C11 N23 3.3(17) . . . . ?
N17 Mo6 O20 Na1 58.2(6) . . . 1_565 ?
N17 N18 C9 N19 3.5(18) . . . . ?
N18 N17 C10 N19 1.5(17) . . . . ?
N18 N17 C10 N20 178.0(15) . . . . ?
N30 Mo12 O16 Na6 35(2) . . . . ?
N30 N29 C15 N31 3(2) . . . . ?
N10 N9 C5 N11 -5(2) . . . . ?
N25 N26 C13 N27 1.8(18) . . . . ?
N6 N5 C3 N7 -0.2(19) . . . . ?
N29 Mo7 O26 Na1 -79.8(7) . . . 2_655 ?
N29 N30 C16 N31 -1(2) . . . . ?
N29 N30 C16 N32 177.3(18) . . . . ?
N26 Mo7 O26 Na1 -175.9(7) . . . 2_655 ?
N26 N25 C14 N27 -3.9(18) . . . . ?
N26 N25 C14 N28 -178.9(16) . . . . ?
N2 N1 C1 N3 1.1(19) . . . . ?
N2 C2 N4 Na2 -172.0(13) . . . . ?
N9 Mo1 O27 Na2 177.7(9) . . . 2_666 ?
N9 N10 C6 N11 -4(2) . . . . ?
N9 N10 C6 N12 -174(2) . . . . ?
N22 N21 C12 N23 2.3(19) . . . . ?
N22 N21 C12 N24 -176(2) . . . . ?
N14 Mo3 O22 Na2 -58.1(7) . . . 1_655 ?
N14 N13 C7 N15 0(3) . . . . ?
N14 C8 N15 C7 0(3) . . . . ?
N5 N6 C4 N7 -0.9(18) . . . . ?
N5 N6 C4 N8 -176.0(18) . . . . ?
N1 Mo1 O27 Na2 81.4(9) . . . 2_666 ?
N1 N2 C2 N3 4(2) . . . . ?
N1 N2 C2 N4 -178.0(18) . . . . ?
N3 C2 N4 Na2 6(3) . . . . ?
N13 N14 C8 N16 -179(2) . . . . ?
N13 N14 C8 N15 0(2) . . . . ?
C10 N17 N18 Mo8 179.4(10) . . . . ?
C10 N17 N18 C9 -3.0(15) . . . . ?
C10 N19 C9 N18 -2.5(19) . . . . ?
C9 N19 C10 N17 0.4(18) . . . . ?
C9 N19 C10 N20 -176.0(17) . . . . ?
C1 N3 C2 N2 -3(2) . . . . ?
C1 N3 C2 N4 179(2) . . . . ?
C13 N27 C14 N25 5(2) . . . . ?
C13 N27 C14 N28 179.9(17) . . . . ?
C2 N2 N1 Mo1 177.2(10) . . . . ?
C2 N2 N1 C1 -2.8(16) . . . . ?
C2 N3 C1 N1 1(2) . . . . ?
C4 N6 N5 Mo2 -164.4(11) . . . . ?
C4 N6 N5 C3 0.7(16) . . . . ?
C4 N7 C3 N5 0(2) . . . . ?
C11 N23 C12 N21 0(2) . . . . ?
C11 N23 C12 N24 178.0(19) . . . . ?
C12 N21 N22 Mo8 162.7(10) . . . . ?
C12 N21 N22 C11 -3.3(15) . . . . ?
C12 N23 C11 N22 -1.8(19) . . . . ?
C16 N30 N29 Mo7 -175.7(11) . . . . ?
C16 N30 N29 C15 -1.4(19) . . . . ?
C16 N31 C15 N29 -3(2) . . . . ?
C15 N31 C16 N30 2(2) . . . . ?
C15 N31 C16 N32 -175.7(19) . . . . ?
C14 N25 N26 Mo7 167.1(10) . . . . ?
C14 N25 N26 C13 1.2(15) . . . . ?
C14 N27 C13 N26 -4.0(19) . . . . ?
C8 N14 N13 Mo2 -177.0(13) . . . . ?
C8 N14 N13 C7 0(2) . . . . ?
C8 N15 C7 N13 0(3) . . . . ?
C3 N7 C4 N6 1(2) . . . . ?
C3 N7 C4 N8 176(2) . . . . ?
N16 C8 N15 C7 179(3) . . . . ?
C6 N10 N9 Mo1 -161.5(12) . . . . ?
C6 N10 N9 C5 6(2) . . . . ?
C6 N11 C5 N9 3(3) . . . . ?
C5 N11 C6 N10 1(3) . . . . ?
C5 N11 C6 N12 171(3) . . . . ?
Na1 N32 C16 N30 173.3(13) . . . . ?
Na1 N32 C16 N31 -9(3) . . . . ?
Na4 N3 C1 N1 -176.0(11) . . . . ?
Na4 N3 C2 N2 173.0(13) . . . . ?
Na4 N3 C2 N4 -5(3) . . . . ?
Na5 N27 C13 N26 170.8(12) 2_665 . . . ?
Na5 N27 C14 N25 -167.2(16) 2_665 . . . ?
Na5 N27 C14 N28 8(3) 2_665 . . . ?
Na6 N19 C10 N17 165.7(12) 1_565 . . . ?
Na6 N19 C10 N20 -11(3) 1_565 . . . ?
Na6 N19 C9 N18 -166.5(13) 1_565 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.396 0.000 0.500 705.4 242.3 '24 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.710
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_154_auto
_database_code_depnum_ccdc_archive 'CCDC 2237218'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Mo6 N18 O15, H O, 20[H2O]'
_chemical_formula_sum            'C36 H31 Mo6 N18 O16'
_chemical_formula_weight         1547.43
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1739(2)
_cell_length_b                   12.6845(3)
_cell_length_c                   27.1349(6)
_cell_angle_alpha                83.745(2)
_cell_angle_beta                 81.094(2)
_cell_angle_gamma                84.215(2)
_cell_volume                     3763.17(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18664
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      73.3030
_cell_measurement_theta_min      3.3110
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    8.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47835
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.164
_diffrn_reflns_theta_min         3.312
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    120.00 145.00   0.50    4.50    --   96.34 133.00-111.00   50
  2  ω     91.00 117.00   0.50    4.50    --   96.34-133.00 179.00   52
  3  ω     29.00  72.00   0.50    4.50    --   96.34-137.00   2.00   86
  4  ω     75.00 120.00   0.50    4.50    --   96.34-137.00   2.00   90
  5  ω   -110.00 -84.00   0.50    4.50    --  -98.84 133.00-111.00   52
  6  ω   -111.00 -59.00   0.50    4.50    --  -98.84 137.00  65.00  104
  7  ω   -143.00-118.00   0.50    4.50    --  -98.84-137.00   2.00   50
  8  ω   -156.00 -69.00   0.50    4.50    --  -98.84-133.00 179.00  174
  9  ω    -13.00  29.00   0.50    0.15    --   -1.25 -99.00 -30.00   84
 10  ω    -18.00  10.00   0.50    0.15    --   -1.25 -99.00-150.00   56
 11  ω    -49.00   3.00   0.50    0.15    --   -1.25   0.00-150.00  104
 12  ω    -18.00   8.00   0.50    0.15    --   -1.25 -99.00 150.00   52
 13  ω    -47.00  -5.00   0.50    0.15    --   -1.25   0.00 150.00   84
 14  ω    -16.00  16.00   0.50    0.15    --   -1.25 -99.00 -90.00   64
 15  ω    -17.00  26.00   0.50    0.15    --   -1.25 -99.00 120.00   86
 16  ω    -13.00  13.00   0.50    0.15    --   -1.25 -99.00-180.00   52
 17  ω     76.00 102.00   0.50    4.50    --   96.34 -77.00  30.00   52
 18  ω     31.00 106.00   0.50    4.50    --   96.34 -99.00 150.00  150
 19  ω     33.00  68.00   0.50    4.50    --   96.34 -99.00-150.00   70
 20  ω     42.00 107.00   0.50    4.50    --   96.34-125.00  30.00  130
 21  ω     66.00 105.00   0.50    4.50    --   96.34 -99.00   0.00   78
 22  ω     71.00  99.00   0.50    4.50    --   96.34 -99.00-150.00   56
 23  ω     27.00  55.00   0.50    4.50    --   96.34 -77.00  30.00   56
 24  ω     55.00 103.00   0.50    4.50    --   96.34   0.00  60.00   96
 25  ω     26.00  68.00   0.50    4.50    --   96.34 -57.00  60.00   84
 26  ω     64.00 103.00   0.50    4.50    --   96.34   0.00 150.00   78
 27  ω     52.00  96.00   0.50    4.50    --   96.34   0.00 120.00   88
 28  ω     86.00 111.00   0.50    4.50    --   96.34-125.00-120.00   50
 29  ω     27.00  76.00   0.50    4.50    --   96.34 -99.00-180.00   98
 30  ω     27.00 106.00   0.50    4.50    --   96.34 -77.00-120.00  158
 31  ω     51.00  98.00   0.50    4.50    --   96.34   0.00 -90.00   94
 32  ω     95.00 120.00   0.50    4.50    --   96.34 137.00  65.00   50
 33  ω     81.00 112.00   0.50    4.50    --   96.34-125.00 150.00   62
 34  ω    -79.00 -32.00   0.50    4.50    --  -98.84  77.00  90.00   94
 35  ω   -169.00 -79.00   0.50    4.50    --  -98.84 -77.00  30.00  180
 36  ω   -154.00 -79.00   0.50    4.50    --  -98.84 -77.00 -90.00  150
 37  ω    -73.00 -27.00   0.50    4.50    --  -98.84  77.00 -90.00   92
 38  ω   -166.00 -79.00   0.50    4.50    --  -98.84 -77.00   0.00  174
 39  ω    -64.00 -39.00   0.50    4.50    --  -98.84  57.00 -90.00   50
 40  ω    -70.00 -32.00   0.50    4.50    --  -98.84  77.00  60.00   76
 41  ω   -147.00-106.00   0.50    4.50    --  -98.84   0.00-120.00   82
 42  ω    -59.00 -29.00   0.50    4.50    --  -98.84  57.00-120.00   60
;
_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      -0.0006756000
_diffrn_orient_matrix_UB_12      0.0552260000
_diffrn_orient_matrix_UB_13      0.0478849000
_diffrn_orient_matrix_UB_21      -0.0390649000
_diffrn_orient_matrix_UB_22      -0.1018370000
_diffrn_orient_matrix_UB_23      0.0322308000
_diffrn_orient_matrix_UB_31      0.1345070000
_diffrn_orient_matrix_UB_32      -0.0402122000
_diffrn_orient_matrix_UB_33      0.0008582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11670
_reflns_number_total             14696
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         14696
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.053
_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)+(0.1566P)²+4.0484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1W-O13
 1.8 with sigma of 0.02
 H21_$1-H16
 2.3 with sigma of 0.02
 H16-H21_$1
 2.5 with sigma of 0.02
 H18_$2-H1W
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O1W: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
O13: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3.8A
Uanis(C14) = Uanis(C13) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) =
Uanis(N7) = Uanis(N8) = Uanis(N9)
4.a Free rotating group:
 O1W(H1W)
4.b Aromatic/amide H refined with riding coordinates:
 N18(H18), N3(H3), N15(H15), C33(H33), N6(H6), C4(H4), C35(H35), C6(H6A),
 C34(H34), C3(H3A), N12(H12), C29(H29), C5(H5), C30(H30), C36(H36), C28(H28),
 C11(H11), C9(H9), C27(H27), C10(H10), C12(H12A), N9(H9A), C21(H21), C15(H15A),
 C18(H18A), C17(H17), C16(H16), C24(H24), C22(H22), C23(H23)
4.c Fitted hexagon refined as free rotating group:
 C15(C14,C13,C18,C17,C16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45696(5) 0.40318(4) 0.87273(2) 0.05337(16) Uani 1 1 d . . . . .
Mo2 Mo 0.38706(5) 0.60469(4) 0.86850(2) 0.05397(17) Uani 1 1 d . . . . .
Mo6 Mo 0.58146(6) 0.28897(5) 0.75569(2) 0.06314(19) Uani 1 1 d . . . . .
Mo3 Mo 0.41486(7) 0.75862(5) 0.74685(2) 0.06673(19) Uani 1 1 d . . . . .
Mo5 Mo 0.60505(7) 0.39978(6) 0.67029(2) 0.0696(2) Uani 1 1 d . . . . .
Mo4 Mo 0.50842(8) 0.67778(6) 0.66517(2) 0.0723(2) Uani 1 1 d . . . . .
O1 O 0.4310(4) 0.3577(4) 0.93466(19) 0.0569(11) Uani 1 1 d . U . . .
O2 O 0.5107(5) 0.4021(4) 0.79671(19) 0.0616(11) Uani 1 1 d . U . . .
O3 O 0.3011(5) 0.4805(4) 0.8591(2) 0.0626(11) Uani 1 1 d . U . . .
O4 O 0.4300(5) 0.6311(4) 0.79304(19) 0.0633(11) Uani 1 1 d . U . . .
O5 O 0.3366(5) 0.6314(4) 0.9290(2) 0.0615(12) Uani 1 1 d . U . . .
O6 O 0.4657(6) 0.3273(5) 0.7077(2) 0.0682(12) Uani 1 1 d . U . . .
O7 O 0.5489(5) 0.5290(4) 0.86995(19) 0.0594(11) Uani 1 1 d . U . . .
O8 O 0.3366(6) 0.6862(5) 0.6999(2) 0.0765(14) Uani 1 1 d . U . . .
O9 O 0.5378(5) 0.5324(4) 0.69627(19) 0.0657(11) Uani 1 1 d . U . . .
O10 O 0.5850(6) 0.7379(5) 0.7155(2) 0.0723(13) Uani 1 1 d . U . . .
N1 N 0.4770(6) 0.7566(5) 0.8575(2) 0.0582(14) Uani 1 1 d . . . . .
N16 N 0.3903(5) 0.2534(5) 0.8541(2) 0.0550(13) Uani 1 1 d . . . . .
N13 N 0.6325(6) 0.3032(5) 0.8659(2) 0.0579(14) Uani 1 1 d . . . . .
N18 N 0.3850(6) 0.1262(5) 0.8054(2) 0.0624(15) Uani 1 1 d . . . . .
H18 H 0.397444 0.089910 0.778998 0.075 Uiso 1 1 calc R U . . .
O11 O 0.7125(6) 0.3726(5) 0.7218(2) 0.0738(13) Uani 1 1 d . U . . .
N2 N 0.4890(6) 0.8132(5) 0.8112(2) 0.0583(14) Uani 1 1 d . . . . .
N14 N 0.6828(6) 0.2626(5) 0.8228(2) 0.0598(14) Uani 1 1 d . . . . .
N4 N 0.2295(6) 0.7121(5) 0.8459(3) 0.0630(15) Uani 1 1 d . . . . .
O12 O 0.6340(6) 0.1606(5) 0.7440(2) 0.0729(14) Uani 1 1 d . U . . .
N3 N 0.5333(6) 0.9041(5) 0.8122(3) 0.0629(15) Uani 1 1 d . . . . .
H3 H 0.548735 0.952033 0.786608 0.075 Uiso 1 1 calc R U . . .
N5 N 0.2381(7) 0.7645(5) 0.7995(3) 0.0702(17) Uani 1 1 d . . . . .
N17 N 0.4295(6) 0.2172(4) 0.8097(2) 0.0584(14) Uani 1 1 d . . . . .
O13 O 0.3793(7) 0.8913(5) 0.7296(2) 0.0807(15) Uani 1 1 d D U . . .
N15 N 0.7806(6) 0.1998(5) 0.8275(3) 0.0669(16) Uani 1 1 d . . . . .
H15 H 0.825041 0.164225 0.803989 0.080 Uiso 1 1 calc R U . . .
O14 O 0.5092(7) 0.7783(6) 0.6178(3) 0.0902(18) Uani 1 1 d . U . . .
O15 O 0.6689(7) 0.3136(6) 0.6265(3) 0.0904(18) Uani 1 1 d . U . . .
C32 C 0.3205(6) 0.1806(6) 0.8808(3) 0.0548(15) Uani 1 1 d . . . . .
C1 C 0.5157(6) 0.8171(5) 0.8884(3) 0.0525(15) Uani 1 1 d . . . . .
N11 N 0.4508(8) 0.5735(7) 0.6114(3) 0.082(2) Uani 1 1 d . . . . .
C2 C 0.5510(6) 0.9109(6) 0.8592(3) 0.0580(16) Uani 1 1 d . . . . .
C33 C 0.2600(6) 0.1738(6) 0.9312(3) 0.0566(16) Uani 1 1 d . . . . .
H33 H 0.259346 0.228881 0.952302 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3157(7) 0.1001(6) 0.8506(3) 0.0577(16) Uani 1 1 d . . . . .
N7 N 0.7332(13) 0.5167(13) 0.6320(5) 0.1322(16) Uani 1 1 d . . . . .
N6 N 0.1407(7) 0.8312(6) 0.7940(3) 0.079(2) Uani 1 1 d . . . . .
H6 H 0.128330 0.874482 0.767301 0.094 Uiso 1 1 calc R U . . .
N8 N 0.6961(13) 0.6244(13) 0.6302(5) 0.1322(16) Uani 1 1 d . . . . .
C8 C 0.1199(8) 0.7447(6) 0.8713(4) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.5960(6) 0.9781(6) 0.9318(3) 0.0575(16) Uani 1 1 d . . . . .
H4 H 0.621622 1.033701 0.947398 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1992(7) 0.0026(6) 0.9162(3) 0.0667(19) Uani 1 1 d . . . . .
H35 H 0.157471 -0.058372 0.929292 0.080 Uiso 1 1 calc R U . . .
N10 N 0.4839(8) 0.4695(7) 0.6149(3) 0.0757(19) Uani 1 1 d . . . . .
C26 C 0.7062(7) 0.2639(5) 0.9001(3) 0.0587(17) Uani 1 1 d . . . . .
C25 C 0.8006(7) 0.1996(6) 0.8747(3) 0.0623(18) Uani 1 1 d . . . . .
C6 C 0.5239(6) 0.8015(6) 0.9403(3) 0.0590(17) Uani 1 1 d . . . . .
H6A H 0.503652 0.737040 0.959691 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2028(7) 0.0831(7) 0.9473(3) 0.0627(18) Uani 1 1 d . . . . .
H34 H 0.164006 0.074311 0.981058 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5924(7) 0.9910(6) 0.8817(3) 0.0616(17) Uani 1 1 d . . . . .
H3A H 0.617781 1.053883 0.862230 0.074 Uiso 1 1 calc R U . . .
N12 N 0.3890(8) 0.6035(8) 0.5745(3) 0.084(2) Uani 1 1 d . . . . .
H12 H 0.358551 0.668601 0.566196 0.100 Uiso 1 1 calc R U . . .
C29 C 0.8821(8) 0.1573(7) 0.9510(4) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.941771 0.121240 0.969671 0.089 Uiso 1 1 calc R U . . .
C5 C 0.5622(7) 0.8832(7) 0.9613(3) 0.0645(19) Uani 1 1 d . . . . .
H5 H 0.566201 0.876334 0.996231 0.077 Uiso 1 1 calc R U . . .
C30 C 0.8927(8) 0.1445(7) 0.9015(4) 0.075(2) Uani 1 1 d . . . . .
H30 H 0.958052 0.100998 0.885388 0.091 Uiso 1 1 calc R U . . .
C7 C 0.0628(9) 0.8190(7) 0.8384(5) 0.083(3) Uani 1 1 d . . . . .
C36 C 0.2545(8) 0.0097(6) 0.8670(4) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.251107 -0.044015 0.845612 0.082 Uiso 1 1 calc R U . . .
C28 C 0.7878(8) 0.2210(7) 0.9759(3) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.785661 0.226555 1.010661 0.083 Uiso 1 1 calc R U . . .
C11 C -0.1034(10) 0.8448(11) 0.9013(7) 0.109(4) Uani 1 1 d . . . . .
H11 H -0.179130 0.880944 0.913396 0.131 Uiso 1 1 calc R U . . .
C9 C 0.0640(8) 0.7161(7) 0.9203(4) 0.076(2) Uani 1 1 d . . . . .
H9 H 0.101754 0.664178 0.942295 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4399(9) 0.4292(9) 0.5773(3) 0.078(2) Uani 1 1 d . . . . .
C27 C 0.6981(7) 0.2758(6) 0.9518(3) 0.0631(18) Uani 1 1 d . . . . .
H27 H 0.634175 0.319364 0.968786 0.076 Uiso 1 1 calc R U . . .
C10 C -0.0458(8) 0.7660(9) 0.9345(5) 0.087(3) Uani 1 1 d . . . . .
H10 H -0.086719 0.748911 0.967304 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3806(10) 0.5161(10) 0.5515(4) 0.087(3) Uani 1 1 d . . . . .
C12 C -0.0525(10) 0.8681(9) 0.8539(6) 0.095(3) Uani 1 1 d . . . . .
H12A H -0.093360 0.916485 0.831507 0.114 Uiso 1 1 calc R U . . .
N9 N 0.7790(12) 0.6848(13) 0.6068(5) 0.1322(16) Uani 1 1 d . . . . .
H9A H 0.777047 0.754442 0.600466 0.159 Uiso 1 1 calc R U . . .
C21 C 0.3386(10) 0.4980(14) 0.5086(4) 0.113(4) Uani 1 1 d . . . . .
H21 H 0.310762 0.556674 0.487190 0.135 Uiso 1 1 calc R U . . .
C15 C 0.9642(9) 0.6477(7) 0.5673(4) 0.1322(16) Uani 1 1 d G . . . .
H15A H 0.976398 0.720948 0.559130 0.159 Uiso 1 1 calc R U . . .
C14 C 0.8573(8) 0.6179(8) 0.5965(4) 0.1322(16) Uani 1 1 d G . . . .
C13 C 0.8394(8) 0.5107(9) 0.6085(4) 0.1322(16) Uani 1 1 d G . . . .
C18 C 0.9284(10) 0.4333(7) 0.5911(4) 0.1322(16) Uani 1 1 d G . . . .
H18A H 0.916155 0.360054 0.599247 0.159 Uiso 1 1 calc R U . . .
C17 C 1.0353(9) 0.4631(8) 0.5618(4) 0.1322(16) Uani 1 1 d G . . . .
H17 H 1.096077 0.410280 0.549975 0.159 Uiso 1 1 calc R U . . .
C16 C 1.0532(8) 0.5703(9) 0.5499(4) 0.1322(16) Uani 1 1 d G . . . .
H16 H 1.126200 0.590726 0.529916 0.159 Uiso 1 1 calc DR U . . .
C24 C 0.4479(12) 0.3298(11) 0.5636(4) 0.099(3) Uani 1 1 d . . . . .
H24 H 0.489404 0.272195 0.581190 0.119 Uiso 1 1 calc R U . . .
C22 C 0.3361(18) 0.3988(17) 0.4963(6) 0.139(6) Uani 1 1 d . . . . .
H22 H 0.295578 0.385782 0.469504 0.167 Uiso 1 1 calc R U . . .
C23 C 0.3946(17) 0.3151(13) 0.5238(5) 0.128(5) Uani 1 1 d . . . . .
H23 H 0.396894 0.245087 0.514198 0.154 Uiso 1 1 calc R U . . .
O1W O 0.5034(5) 1.0272(3) 0.73831(13) 0.0484(10) Uani 1 1 d G U . . .
H1W H 0.482699 0.994833 0.714666 0.073 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5919(7) . ?
Mo1 O1 1.706(5) . ?
Mo1 O2 2.059(5) . ?
Mo1 O3 1.977(5) . ?
Mo1 O7 1.971(6) . ?
Mo1 N16 2.243(6) . ?
Mo1 N13 2.220(6) . ?
Mo2 O3 1.985(6) . ?
Mo2 O4 2.028(5) . ?
Mo2 O5 1.711(5) . ?
Mo2 O7 1.964(5) . ?
Mo2 N1 2.233(7) . ?
Mo2 N4 2.236(6) . ?
Mo6 Mo5 2.5672(9) . ?
Mo6 O2 1.941(5) . ?
Mo6 O6 1.965(6) . ?
Mo6 O11 1.949(6) . ?
Mo6 N14 2.268(7) . ?
Mo6 O12 1.720(6) . ?
Mo6 N17 2.260(7) . ?
Mo3 Mo4 2.5725(10) . ?
Mo3 O4 1.945(5) . ?
Mo3 O8 2.000(7) . ?
Mo3 O10 1.963(7) . ?
Mo3 N2 2.246(6) . ?
Mo3 N5 2.252(8) . ?
Mo3 O13 1.721(6) . ?
Mo5 O6 1.974(6) . ?
Mo5 O9 1.932(6) . ?
Mo5 O11 1.960(7) . ?
Mo5 O15 1.726(7) . ?
Mo5 N7 2.228(14) . ?
Mo5 N10 2.229(8) . ?
Mo4 O8 2.001(7) . ?
Mo4 O9 1.961(6) . ?
Mo4 O10 1.975(6) . ?
Mo4 O14 1.708(7) . ?
Mo4 N11 2.275(8) . ?
Mo4 N8 2.234(14) . ?
N1 N2 1.371(8) . ?
N1 C1 1.341(10) . ?
N16 N17 1.330(9) . ?
N16 C32 1.345(10) . ?
N13 N14 1.349(9) . ?
N13 C26 1.356(10) . ?
N18 H18 0.8800 . ?
N18 N17 1.325(9) . ?
N18 C31 1.372(10) . ?
N2 N3 1.304(9) . ?
N14 N15 1.300(9) . ?
N4 N5 1.352(10) . ?
N4 C8 1.358(11) . ?
N3 H3 0.8800 . ?
N3 C2 1.333(10) . ?
N5 N6 1.327(10) . ?
N15 H15 0.8800 . ?
N15 C25 1.336(11) . ?
C32 C33 1.427(11) . ?
C32 C31 1.386(11) . ?
C1 C2 1.411(11) . ?
C1 C6 1.416(11) . ?
N11 N10 1.330(12) . ?
N11 N12 1.305(11) . ?
C2 C3 1.391(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(12) . ?
C31 C36 1.390(12) . ?
N7 N8 1.39(2) . ?
N7 C13 1.257(15) . ?
N6 H6 0.8800 . ?
N6 C7 1.376(15) . ?
N8 N9 1.305(18) . ?
N8 C14 1.888(16) . ?
C8 C7 1.401(13) . ?
C8 C9 1.406(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.357(12) . ?
C4 C5 1.423(12) . ?
C35 H35 0.9500 . ?
C35 C34 1.402(12) . ?
C35 C36 1.378(13) . ?
N10 C19 1.367(12) . ?
C26 C25 1.406(10) . ?
C26 C27 1.414(12) . ?
C25 C30 1.432(12) . ?
C6 H6A 0.9500 . ?
C6 C5 1.370(12) . ?
C34 H34 0.9500 . ?
C3 H3A 0.9500 . ?
N12 H12 0.8800 . ?
N12 C20 1.348(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.357(14) . ?
C29 C28 1.394(12) . ?
C5 H5 0.9500 . ?
C30 H30 0.9500 . ?
C7 C12 1.397(16) . ?
C36 H36 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.371(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.440(18) . ?
C11 C12 1.34(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.343(13) . ?
C19 C20 1.403(16) . ?
C19 C24 1.343(17) . ?
C27 H27 0.9500 . ?
C10 H10 0.9500 . ?
C20 C21 1.373(15) . ?
C12 H12A 0.9500 . ?
N9 H9A 0.8800 . ?
N9 C14 1.179(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.34(2) . ?
C15 H15A 0.9500 . ?
C15 C14 1.3900 . ?
C15 C16 1.3900 . ?
C14 C13 1.3900 . ?
C13 C18 1.3900 . ?
C18 H18A 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.348(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.40(3) . ?
C23 H23 0.9500 . ?
O1W H1W 0.8696 . ?

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
O1 Mo1 Mo2 105.64(15) . . ?
O1 Mo1 O2 159.5(2) . . ?
O1 Mo1 O3 104.5(2) . . ?
O1 Mo1 O7 105.2(2) . . ?
O1 Mo1 N16 88.9(2) . . ?
O1 Mo1 N13 88.9(2) . . ?
O2 Mo1 Mo2 94.81(15) . . ?
O2 Mo1 N16 75.9(2) . . ?
O2 Mo1 N13 75.6(2) . . ?
O3 Mo1 Mo2 49.27(16) . . ?
O3 Mo1 O2 89.0(2) . . ?
O3 Mo1 N16 88.9(2) . . ?
O3 Mo1 N13 163.4(2) . . ?
O7 Mo1 Mo2 48.69(14) . . ?
O7 Mo1 O2 87.9(2) . . ?
O7 Mo1 O3 97.2(2) . . ?
O7 Mo1 N16 162.5(2) . . ?
O7 Mo1 N13 88.5(2) . . ?
N16 Mo1 Mo2 137.72(15) . . ?
N13 Mo1 Mo2 136.82(17) . . ?
N13 Mo1 N16 81.5(2) . . ?
O3 Mo2 Mo1 49.01(15) . . ?
O3 Mo2 O4 89.3(2) . . ?
O3 Mo2 N1 164.5(2) . . ?
O3 Mo2 N4 89.0(2) . . ?
O4 Mo2 Mo1 95.24(15) . . ?
O4 Mo2 N1 76.1(2) . . ?
O4 Mo2 N4 76.5(2) . . ?
O5 Mo2 Mo1 105.83(16) . . ?
O5 Mo2 O3 104.8(2) . . ?
O5 Mo2 O4 158.9(2) . . ?
O5 Mo2 O7 105.1(2) . . ?
O5 Mo2 N1 87.9(2) . . ?
O5 Mo2 N4 88.0(2) . . ?
O7 Mo2 Mo1 48.93(16) . . ?
O7 Mo2 O3 97.2(2) . . ?
O7 Mo2 O4 88.2(2) . . ?
O7 Mo2 N1 87.8(2) . . ?
O7 Mo2 N4 163.4(2) . . ?
N1 Mo2 Mo1 136.44(16) . . ?
N1 Mo2 N4 82.5(2) . . ?
N4 Mo2 Mo1 137.68(18) . . ?
O2 Mo6 Mo5 98.17(16) . . ?
O2 Mo6 O6 92.4(2) . . ?
O2 Mo6 O11 92.8(2) . . ?
O2 Mo6 N14 76.1(2) . . ?
O2 Mo6 N17 74.9(2) . . ?
O6 Mo6 Mo5 49.48(17) . . ?
O6 Mo6 N14 167.4(2) . . ?
O6 Mo6 N17 88.2(2) . . ?
O11 Mo6 Mo5 49.15(19) . . ?
O11 Mo6 O6 98.4(3) . . ?
O11 Mo6 N14 87.5(3) . . ?
O11 Mo6 N17 166.3(2) . . ?
N14 Mo6 Mo5 136.31(17) . . ?
O12 Mo6 Mo5 106.0(2) . . ?
O12 Mo6 O2 155.8(3) . . ?
O12 Mo6 O6 102.6(3) . . ?
O12 Mo6 O11 103.5(3) . . ?
O12 Mo6 N14 86.7(3) . . ?
O12 Mo6 N17 86.6(3) . . ?
N17 Mo6 Mo5 137.29(16) . . ?
N17 Mo6 N14 83.9(2) . . ?
O4 Mo3 Mo4 98.45(15) . . ?
O4 Mo3 O8 93.5(2) . . ?
O4 Mo3 O10 92.6(2) . . ?
O4 Mo3 N2 75.7(2) . . ?
O4 Mo3 N5 75.8(2) . . ?
O8 Mo3 Mo4 50.02(19) . . ?
O8 Mo3 N2 168.3(2) . . ?
O8 Mo3 N5 89.3(3) . . ?
O10 Mo3 Mo4 49.42(17) . . ?
O10 Mo3 O8 99.2(3) . . ?
O10 Mo3 N2 86.0(2) . . ?
O10 Mo3 N5 166.1(2) . . ?
N2 Mo3 Mo4 135.10(17) . . ?
N2 Mo3 N5 83.7(3) . . ?
N5 Mo3 Mo4 138.91(19) . . ?
O13 Mo3 Mo4 105.4(2) . . ?
O13 Mo3 O4 156.1(3) . . ?
O13 Mo3 O8 102.7(3) . . ?
O13 Mo3 O10 101.9(3) . . ?
O13 Mo3 N2 86.3(3) . . ?
O13 Mo3 N5 86.8(3) . . ?
O6 Mo5 Mo6 49.17(17) . . ?
O6 Mo5 N7 166.2(4) . . ?
O6 Mo5 N10 88.0(3) . . ?
O9 Mo5 Mo6 95.23(16) . . ?
O9 Mo5 O6 90.4(2) . . ?
O9 Mo5 O11 91.0(2) . . ?
O9 Mo5 N7 76.3(4) . . ?
O9 Mo5 N10 77.0(3) . . ?
O11 Mo5 Mo6 48.77(18) . . ?
O11 Mo5 O6 97.7(2) . . ?
O11 Mo5 N7 86.4(4) . . ?
O11 Mo5 N10 166.8(3) . . ?
O15 Mo5 Mo6 106.6(3) . . ?
O15 Mo5 O6 103.8(3) . . ?
O15 Mo5 O9 158.2(3) . . ?
O15 Mo5 O11 103.2(3) . . ?
O15 Mo5 N7 88.0(5) . . ?
O15 Mo5 N10 86.8(3) . . ?
N7 Mo5 Mo6 134.7(4) . . ?
N7 Mo5 N10 85.4(4) . . ?
N10 Mo5 Mo6 136.8(2) . . ?
O8 Mo4 Mo3 49.96(19) . . ?
O8 Mo4 N11 88.0(3) . . ?
O8 Mo4 N8 165.6(4) . . ?
O9 Mo4 Mo3 95.81(15) . . ?
O9 Mo4 O8 90.8(2) . . ?
O9 Mo4 O10 91.9(2) . . ?
O9 Mo4 N11 75.9(3) . . ?
O9 Mo4 N8 75.8(4) . . ?
O10 Mo4 Mo3 49.00(19) . . ?
O10 Mo4 O8 98.8(3) . . ?
O10 Mo4 N11 166.2(3) . . ?
O10 Mo4 N8 87.1(4) . . ?
O14 Mo4 Mo3 107.3(3) . . ?
O14 Mo4 O8 104.2(3) . . ?
O14 Mo4 O9 156.9(3) . . ?
O14 Mo4 O10 102.9(3) . . ?
O14 Mo4 N11 87.0(3) . . ?
O14 Mo4 N8 87.2(5) . . ?
N11 Mo4 Mo3 137.4(2) . . ?
N8 Mo4 Mo3 135.5(4) . . ?
N8 Mo4 N11 83.7(4) . . ?
Mo6 O2 Mo1 132.0(3) . . ?
Mo1 O3 Mo2 81.7(2) . . ?
Mo3 O4 Mo2 132.3(3) . . ?
Mo6 O6 Mo5 81.4(2) . . ?
Mo2 O7 Mo1 82.4(2) . . ?
Mo3 O8 Mo4 80.0(3) . . ?
Mo5 O9 Mo4 133.5(3) . . ?
Mo3 O10 Mo4 81.6(2) . . ?
N2 N1 Mo2 119.4(5) . . ?
C1 N1 Mo2 134.2(5) . . ?
C1 N1 N2 106.1(6) . . ?
N17 N16 Mo1 119.8(5) . . ?
N17 N16 C32 106.8(6) . . ?
C32 N16 Mo1 133.2(5) . . ?
N14 N13 Mo1 122.3(5) . . ?
N14 N13 C26 105.7(6) . . ?
C26 N13 Mo1 131.9(5) . . ?
N17 N18 H18 127.0 . . ?
N17 N18 C31 106.0(6) . . ?
C31 N18 H18 127.0 . . ?
Mo6 O11 Mo5 82.1(3) . . ?
N1 N2 Mo3 121.3(5) . . ?
N3 N2 Mo3 126.5(5) . . ?
N3 N2 N1 111.7(6) . . ?
N13 N14 Mo6 119.5(4) . . ?
N15 N14 Mo6 127.0(5) . . ?
N15 N14 N13 112.9(6) . . ?
N5 N4 Mo2 119.9(5) . . ?
N5 N4 C8 107.3(6) . . ?
C8 N4 Mo2 132.7(6) . . ?
N2 N3 H3 126.3 . . ?
N2 N3 C2 107.3(6) . . ?
C2 N3 H3 126.3 . . ?
N4 N5 Mo3 121.1(5) . . ?
N6 N5 Mo3 126.0(6) . . ?
N6 N5 N4 111.8(7) . . ?
N16 N17 Mo6 121.9(5) . . ?
N18 N17 Mo6 124.9(5) . . ?
N18 N17 N16 112.2(6) . . ?
N14 N15 H15 126.6 . . ?
N14 N15 C25 106.7(6) . . ?
C25 N15 H15 126.6 . . ?
N16 C32 C33 131.9(7) . . ?
N16 C32 C31 107.8(6) . . ?
C31 C32 C33 120.2(7) . . ?
N1 C1 C2 106.6(6) . . ?
N1 C1 C6 132.0(7) . . ?
C2 C1 C6 121.4(7) . . ?
N10 N11 Mo4 119.8(6) . . ?
N12 N11 Mo4 127.5(7) . . ?
N12 N11 N10 112.6(8) . . ?
N3 C2 C1 108.4(7) . . ?
N3 C2 C3 131.8(8) . . ?
C3 C2 C1 119.8(7) . . ?
C32 C33 H33 122.0 . . ?
C34 C33 C32 116.1(7) . . ?
C34 C33 H33 122.0 . . ?
N18 C31 C32 107.1(7) . . ?
N18 C31 C36 129.6(8) . . ?
C32 C31 C36 123.2(8) . . ?
N8 N7 Mo5 119.3(10) . . ?
C13 N7 Mo5 135.2(12) . . ?
C13 N7 N8 105.4(13) . . ?
N5 N6 H6 126.9 . . ?
N5 N6 C7 106.2(7) . . ?
C7 N6 H6 126.9 . . ?
N7 N8 Mo4 119.5(10) . . ?
N7 N8 C14 75.5(9) . . ?
N9 N8 Mo4 126.9(13) . . ?
N9 N8 N7 113.6(14) . . ?
N9 N8 C14 38.1(8) . . ?
C14 N8 Mo4 165.0(10) . . ?
N4 C8 C7 106.6(9) . . ?
N4 C8 C9 131.5(8) . . ?
C7 C8 C9 121.9(8) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C36 C35 C34 121.6(8) . . ?
N11 N10 Mo5 119.9(6) . . ?
N11 N10 C19 106.5(8) . . ?
C19 N10 Mo5 133.2(7) . . ?
N13 C26 C25 106.3(7) . . ?
N13 C26 C27 131.5(7) . . ?
C25 C26 C27 122.1(7) . . ?
N15 C25 C26 108.4(7) . . ?
N15 C25 C30 132.0(7) . . ?
C26 C25 C30 119.5(8) . . ?
C1 C6 H6A 121.4 . . ?
C5 C6 C1 117.1(8) . . ?
C5 C6 H6A 121.4 . . ?
C33 C34 C35 122.8(8) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 C2 119.1(8) . . ?
C4 C3 H3A 120.4 . . ?
N11 N12 H12 126.5 . . ?
N11 N12 C20 107.0(9) . . ?
C20 N12 H12 126.5 . . ?
C30 C29 H29 118.4 . . ?
C30 C29 C28 123.1(8) . . ?
C28 C29 H29 118.4 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C25 C30 H30 121.6 . . ?
C29 C30 C25 116.9(7) . . ?
C29 C30 H30 121.6 . . ?
N6 C7 C8 108.1(8) . . ?
N6 C7 C12 131.5(10) . . ?
C12 C7 C8 120.4(11) . . ?
C31 C36 H36 121.9 . . ?
C35 C36 C31 116.1(8) . . ?
C35 C36 H36 121.9 . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.1(9) . . ?
C27 C28 H28 118.9 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.4(9) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.3(9) . . ?
C10 C9 H9 121.8 . . ?
N10 C19 C20 106.0(9) . . ?
C24 C19 N10 131.4(11) . . ?
C24 C19 C20 122.6(10) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 C26 116.2(7) . . ?
C28 C27 H27 121.9 . . ?
C11 C10 H10 119.0 . . ?
C9 C10 C11 122.0(11) . . ?
C9 C10 H10 119.0 . . ?
N12 C20 C19 107.8(8) . . ?
N12 C20 C21 134.6(12) . . ?
C21 C20 C19 117.3(12) . . ?
C7 C12 H12A 121.1 . . ?
C11 C12 C7 117.8(10) . . ?
C11 C12 H12A 121.1 . . ?
N8 N9 H9A 130.6 . . ?
C14 N9 N8 98.8(15) . . ?
C14 N9 H9A 130.6 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(15) . . ?
C22 C21 H21 119.5 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15A 120.0 . . ?
N9 C14 N8 43.1(9) . . ?
N9 C14 C15 118.3(10) . . ?
N9 C14 C13 121.3(11) . . ?
C15 C14 N8 161.1(8) . . ?
C15 C14 C13 120.0 . . ?
C13 C14 N8 78.2(8) . . ?
N7 C13 C14 100.9(11) . . ?
N7 C13 C18 139.0(11) . . ?
C18 C13 C14 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C19 C24 H24 121.3 . . ?
C19 C24 C23 117.4(14) . . ?
C23 C24 H24 121.3 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(13) . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 122.6(15) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?

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 N16 N17 Mo6 8.6(7) . . . . ?
Mo1 N16 N17 N18 177.6(4) . . . . ?
Mo1 N16 C32 C33 1.9(11) . . . . ?
Mo1 N16 C32 C31 -176.0(5) . . . . ?
Mo1 N13 N14 Mo6 -3.4(8) . . . . ?
Mo1 N13 N14 N15 -175.1(5) . . . . ?
Mo1 N13 C26 C25 175.8(5) . . . . ?
Mo1 N13 C26 C27 -2.1(13) . . . . ?
Mo2 N1 N2 Mo3 1.9(7) . . . . ?
Mo2 N1 N2 N3 174.3(5) . . . . ?
Mo2 N1 C1 C2 -172.6(5) . . . . ?
Mo2 N1 C1 C6 6.8(12) . . . . ?
Mo2 N4 N5 Mo3 -6.2(8) . . . . ?
Mo2 N4 N5 N6 -174.7(6) . . . . ?
Mo2 N4 C8 C7 175.4(6) . . . . ?
Mo2 N4 C8 C9 -4.9(15) . . . . ?
Mo6 N14 N15 C25 -172.9(6) . . . . ?
Mo3 N2 N3 C2 171.4(5) . . . . ?
Mo3 N5 N6 C7 -170.0(6) . . . . ?
Mo5 N7 N8 Mo4 -0.4(16) . . . . ?
Mo5 N7 N8 N9 -179.9(10) . . . . ?
Mo5 N7 N8 C14 179.7(10) . . . . ?
Mo5 N7 C13 C14 -179.4(12) . . . . ?
Mo5 N7 C13 C18 5(2) . . . . ?
Mo5 N10 C19 C20 -172.7(7) . . . . ?
Mo5 N10 C19 C24 6.1(16) . . . . ?
Mo4 N11 N10 Mo5 -3.8(9) . . . . ?
Mo4 N11 N10 C19 -178.1(6) . . . . ?
Mo4 N11 N12 C20 177.4(7) . . . . ?
Mo4 N8 N9 C14 179.9(11) . . . . ?
Mo4 N8 C14 N9 0(3) . . . . ?
Mo4 N8 C14 C15 -12(5) . . . . ?
Mo4 N8 C14 C13 -178(3) . . . . ?
N1 N2 N3 C2 -0.6(8) . . . . ?
N1 C1 C2 N3 -0.3(8) . . . . ?
N1 C1 C2 C3 178.2(6) . . . . ?
N1 C1 C6 C5 -176.5(7) . . . . ?
N16 C32 C33 C34 -175.5(7) . . . . ?
N16 C32 C31 N18 0.4(8) . . . . ?
N16 C32 C31 C36 177.6(7) . . . . ?
N13 N14 N15 C25 -2.0(9) . . . . ?
N13 C26 C25 N15 -1.3(9) . . . . ?
N13 C26 C25 C30 -178.7(8) . . . . ?
N13 C26 C27 C28 177.7(8) . . . . ?
N18 C31 C36 C35 175.4(7) . . . . ?
N2 N1 C1 C2 -0.1(7) . . . . ?
N2 N1 C1 C6 179.4(7) . . . . ?
N2 N3 C2 C1 0.5(8) . . . . ?
N2 N3 C2 C3 -177.7(7) . . . . ?
N14 N13 C26 C25 0.1(8) . . . . ?
N14 N13 C26 C27 -177.8(9) . . . . ?
N14 N15 C25 C26 2.0(9) . . . . ?
N14 N15 C25 C30 178.9(9) . . . . ?
N4 N5 N6 C7 -2.2(10) . . . . ?
N4 C8 C7 N6 -1.2(11) . . . . ?
N4 C8 C7 C12 -179.5(9) . . . . ?
N4 C8 C9 C10 178.4(10) . . . . ?
N3 C2 C3 C4 176.9(7) . . . . ?
N5 N4 C8 C7 -0.1(10) . . . . ?
N5 N4 C8 C9 179.6(10) . . . . ?
N5 N6 C7 C8 2.0(11) . . . . ?
N5 N6 C7 C12 -179.9(11) . . . . ?
N17 N16 C32 C33 176.3(7) . . . . ?
N17 N16 C32 C31 -1.6(7) . . . . ?
N17 N18 C31 C32 0.9(8) . . . . ?
N17 N18 C31 C36 -176.1(8) . . . . ?
N15 C25 C30 C29 -176.0(9) . . . . ?
C32 N16 N17 Mo6 -166.7(4) . . . . ?
C32 N16 N17 N18 2.3(8) . . . . ?
C32 C33 C34 C35 -2.3(10) . . . . ?
C32 C31 C36 C35 -1.1(11) . . . . ?
C1 N1 N2 Mo3 -172.0(4) . . . . ?
C1 N1 N2 N3 0.4(8) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C1 C6 C5 C4 -2.0(10) . . . . ?
N11 N10 C19 C20 0.6(10) . . . . ?
N11 N10 C19 C24 179.4(11) . . . . ?
N11 N12 C20 C19 1.0(11) . . . . ?
N11 N12 C20 C21 -172.3(12) . . . . ?
C2 C1 C6 C5 2.9(10) . . . . ?
C33 C32 C31 N18 -177.8(6) . . . . ?
C33 C32 C31 C36 -0.6(11) . . . . ?
C31 N18 N17 Mo6 166.6(5) . . . . ?
C31 N18 N17 N16 -2.0(8) . . . . ?
C31 C32 C33 C34 2.3(9) . . . . ?
N7 N8 N9 C14 -0.7(17) . . . . ?
N7 N8 C14 N9 179.3(16) . . . . ?
N7 N8 C14 C15 167(2) . . . . ?
N7 N8 C14 C13 1.7(8) . . . . ?
N7 C13 C18 C17 174.8(17) . . . . ?
N6 C7 C12 C11 -175.4(12) . . . . ?
N8 N7 C13 C14 2.5(13) . . . . ?
N8 N7 C13 C18 -172.9(11) . . . . ?
N8 N9 C14 C15 175.6(9) . . . . ?
N8 N9 C14 C13 2.7(15) . . . . ?
N8 C14 C13 N7 -1.8(9) . . . . ?
N8 C14 C13 C18 174.7(8) . . . . ?
C8 N4 N5 Mo3 170.0(5) . . . . ?
C8 N4 N5 N6 1.5(9) . . . . ?
C8 C7 C12 C11 2.5(17) . . . . ?
C8 C9 C10 C11 0.0(16) . . . . ?
N10 N11 N12 C20 -0.6(11) . . . . ?
N10 C19 C20 N12 -1.0(11) . . . . ?
N10 C19 C20 C21 173.7(9) . . . . ?
N10 C19 C24 C23 -179.6(11) . . . . ?
C26 N13 N14 Mo6 172.8(5) . . . . ?
C26 N13 N14 N15 1.2(8) . . . . ?
C26 C25 C30 C29 0.6(13) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C6 C1 C2 N3 -179.8(6) . . . . ?
C6 C1 C2 C3 -1.3(10) . . . . ?
C34 C35 C36 C31 1.1(11) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
N12 N11 N10 Mo5 174.3(6) . . . . ?
N12 N11 N10 C19 0.0(10) . . . . ?
N12 C20 C21 C22 -176.4(14) . . . . ?
C29 C28 C27 C26 0.2(13) . . . . ?
C5 C4 C3 C2 2.1(10) . . . . ?
C30 C29 C28 C27 -0.1(16) . . . . ?
C7 C8 C9 C10 -1.9(14) . . . . ?
C36 C35 C34 C33 0.6(12) . . . . ?
C28 C29 C30 C25 -0.4(15) . . . . ?
C9 C8 C7 N6 179.1(9) . . . . ?
C9 C8 C7 C12 0.7(15) . . . . ?
C19 C20 C21 C22 10.8(18) . . . . ?
C19 C24 C23 C22 2(2) . . . . ?
C27 C26 C25 N15 176.9(8) . . . . ?
C27 C26 C25 C30 -0.5(13) . . . . ?
C10 C11 C12 C7 -4(2) . . . . ?
C20 C19 C24 C23 -0.9(17) . . . . ?
C20 C21 C22 C23 -10(2) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
N9 N8 C14 C15 -12(3) . . . . ?
N9 N8 C14 C13 -177.6(13) . . . . ?
N9 C14 C13 N7 -3.7(13) . . . . ?
N9 C14 C13 C18 172.8(14) . . . . ?
C21 C22 C23 C24 3(3) . . . . ?
C15 C14 C13 N7 -176.5(11) . . . . ?
C15 C14 C13 C18 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C13 N7 N8 Mo4 178.0(10) . . . . ?
C13 N7 N8 N9 -1.4(18) . . . . ?
C13 N7 N8 C14 -1.9(9) . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C14 N8 -164(3) . . . . ?
C16 C15 C14 N9 -173.0(14) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C24 C19 C20 N12 -179.9(10) . . . . ?
C24 C19 C20 C21 -5.3(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.791 -0.911 -0.008 1700.9 400.3 '40 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.634
_oxdiff_exptl_absorpt_empirical_full_min 0.652
