# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_475-dl_auto
_database_code_depnum_ccdc_archive 'CCDC 2077615'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_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         '2(C16 H24 Mo8 N24 O20)'
_chemical_formula_sum            'C32 H48 Mo16 N48 O40'
_chemical_formula_weight         3280.22
_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                   9.74720(10)
_cell_length_b                   18.7620(2)
_cell_length_c                   20.4530(2)
_cell_angle_alpha                89.8000(10)
_cell_angle_beta                 82.5470(10)
_cell_angle_gamma                83.1880(10)
_cell_volume                     3682.33(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    48469
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      77.9430
_cell_measurement_theta_min      2.3840
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    11.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36875
_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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.612
_diffrn_reflns_theta_min         2.179
_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 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   0.00   0.50    0.20    --  -47.87  25.00-151.00   50
  2  ω   -104.00 -55.00   0.50    0.20    --  -47.87 -25.00  44.00   98
  3  ω    -22.00  33.00   0.50    0.20    --   47.87 -25.00  44.00  110
  4  ω     43.00 122.00   0.50    0.20    --   47.87  25.00-151.00  158
  5  ω   -148.00-123.00   0.50    0.80    --  -99.00 -25.00  44.00   50
  6  ω    120.00 165.00   0.50    0.80    --  108.50  25.00-151.00   90
  7  ω    -22.00  14.00   0.50    0.20    --  -47.87  19.00  30.00   72
  8  ω    -58.00 -14.00   0.50    0.20    --  -47.87  57.00 150.00   88
  9  ω    -99.00 -74.00   0.50    0.20    --  -47.87-125.00-120.00   50
 10  ω    -21.00  23.00   0.50    0.20    --  -47.87  19.00  60.00   88
 11  ω    -22.00  14.00   0.50    0.20    --  -47.87  19.00   0.00   72
 12  ω   -116.00 -80.00   0.50    0.20    --  -47.87-125.00 150.00   72
 13  ω     25.00  92.00   0.50    0.20    --   47.87-125.00 -90.00  134
 14  ω   -106.00 -73.00   0.50    0.80    --  -99.00 111.00-104.57   66
 15  ω    -58.00 -28.00   0.50    0.80    --  -99.00  61.00-180.00   60
 16  ω   -126.00-100.00   0.50    0.80    --  -99.00 144.00  58.60   52
 17  ω   -108.00 -83.00   0.50    0.80    --  -99.00 109.00 -73.67   50
 18  ω   -121.00 -87.00   0.50    0.80    --  -99.00 138.00 163.17   68
 19  ω   -131.00-105.00   0.50    0.80    --  -99.00 153.00 173.63   52
 20  ω   -124.00 -93.00   0.50    0.80    --  -99.00 143.00 -43.33   62
 21  ω    -72.00 -28.00   0.50    0.80    --  -99.00 141.00 -73.90   88
 22  ω   -109.00 -84.00   0.50    0.80    --  -99.00 115.00 -46.95   50
 23  ω   -108.00 -81.00   0.50    0.80    --  -99.00 111.00 -58.97   54
 24  ω    -60.00 -35.00   0.50    0.80    --  -99.00 109.00 -73.67   50
 25  ω     73.00  99.00   0.50    0.80    --  108.50 -95.00  90.00   52
 26  ω     62.00 105.00   0.50    0.80    --  108.50 -95.00  60.00   86
 27  ω     37.00  64.00   0.50    0.80    --  108.50 -61.00-180.00   54
 28  ω    114.00 155.00   0.50    0.80    --  108.50  45.00 150.00   82
 29  ω     36.00  73.00   0.50    0.80    --  108.50 -61.00  60.00   74
 30  ω     66.00  92.00   0.50    0.80    --  108.50 -95.00 -60.00   52
 31  ω     36.00 107.00   0.50    0.80    --  108.50-110.00  66.06  142
 32  ω     41.00  79.00   0.50    0.80    --  108.50 -77.00 -90.00   76
 33  ω     36.00  71.00   0.50    0.80    --  108.50 -95.00   0.00   70
 34  ω     74.00 105.00   0.50    0.80    --  108.50 -95.00   0.00   62
 35  ω     61.00  98.00   0.50    0.80    --  108.50 -95.00-180.00   74
 36  ω    103.00 176.00   0.50    0.80    --  108.50  30.00 120.00  146
 37  ω     36.00  73.00   0.50    0.80    --  108.50 -61.00-150.00   74
 38  ω     52.00 105.00   0.50    0.80    --  108.50 -98.00-134.29  106
 39  ω     37.00 104.00   0.50    0.80    --  108.50 -95.00 150.00  134
 40  ω    107.00 178.00   0.50    0.80    --  108.50  77.00  60.00  142
 41  ω    133.00 164.00   0.50    0.80    --  108.50   0.00   0.00   62
 42  ω     46.00  71.00   0.50    0.80    --  108.50-125.00-180.00   50
 43  ω     74.00 117.00   0.50    0.80    --  108.50   0.00   0.00   86
 44  ω     38.00  72.00   0.50    0.80    --  108.50 -61.00 -30.00   68
 45  ω     80.00 105.00   0.50    0.80    --  108.50 -95.00  30.00   50
 46  ω     73.00 111.00   0.50    0.80    --  108.50-125.00-180.00   76
 47  ω    117.00 143.00   0.50    0.80    --  108.50  45.00-120.00   52
 48  ω     47.00  72.00   0.50    0.80    --  108.50 -61.00 150.00   50
 49  ω     98.00 176.00   0.50    0.80    --  108.50  30.00  60.00  156
 50  ω     36.00 111.00   0.50    0.80    --  108.50-125.00   0.00  150
 51  ω     98.00 156.00   0.50    0.80    --  108.50  45.00-180.00  116
 52  ω     74.00 108.00   0.50    0.80    --  108.50-125.00 -60.00   68
 53  ω     37.00  78.00   0.50    0.80    --  108.50 -77.00  60.00   82
 54  ω     84.00 109.00   0.50    0.80    --  108.50-125.00 -90.00   50
 55  ω     71.00  97.00   0.50    0.80    --  108.50 -95.00 120.00   52
 56  ω     38.00  89.00   0.50    0.80    --  108.50 -77.00-150.00  102
 57  ω     87.00 120.00   0.50    0.80    --  108.50  77.00 150.00   66
 58  ω    153.00 178.00   0.50    0.80    --  108.50  77.00 150.00   50
 59  ω    103.00 178.00   0.50    0.80    --  108.50  45.00   0.00  150
 60  ω     43.00  70.00   0.50    0.80    --  108.50 -61.00  90.00   54
 61  ω     37.00  69.00   0.50    0.80    --  108.50-125.00 -60.00   64
 62  ω     68.00  93.00   0.50    0.80    --  108.50 -77.00 -60.00   50
 63  ω     69.00 111.00   0.50    0.80    --  108.50-125.00 150.00   84
 64  ω    145.00 175.00   0.50    0.80    --  108.50  45.00-150.00   60
 65  ω    137.00 163.00   0.50    0.80    --  108.50 125.00  60.00   52
 66  ω     92.00 129.00   0.50    0.80    --  108.50 125.00  60.00   74
 67  ω     50.00  99.00   0.50    0.80    --  108.50 -95.00 -30.00   98
 68  ω     37.00  62.00   0.50    0.80    --  108.50 -61.00-120.00   50
 69  ω     45.00  73.00   0.50    0.80    --  108.50 -95.00  30.00   56
;
_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      0.1153897000
_diffrn_orient_matrix_UB_12      -0.0634831000
_diffrn_orient_matrix_UB_13      -0.0150456000
_diffrn_orient_matrix_UB_21      -0.1069591000
_diffrn_orient_matrix_UB_22      -0.0529427000
_diffrn_orient_matrix_UB_23      0.0200209000
_diffrn_orient_matrix_UB_31      -0.0319203000
_diffrn_orient_matrix_UB_32      -0.0025200000
_diffrn_orient_matrix_UB_33      -0.0717226000
_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                14681
_reflns_number_total             15575
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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         3.422
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         15575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.031
_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)+(0.0812P)²+12.7776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N13(H13), N1(H1), N19(H19), N7(H7), C1(H1a), C3(H3), N16(H16), C7(H7a),
 C11(H11), C2(H2), C5(H5), C9(H9), C13(H13a), N22(H22), N4(H4), C14(H14),
 C10(H10a), C6(H6), C12(H12), N10(H10), C15(H15), C16(H16a), C4(H4a), C8(H8)
;
_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
Mo4 Mo 0.44697(4) 0.22019(2) 0.53786(2) 0.03883(10) Uani 1 1 d . . . . .
Mo7 Mo 0.55512(4) 0.71083(2) 0.95649(2) 0.03996(10) Uani 1 1 d . . . . .
Mo1 Mo 0.65140(4) -0.09773(2) 0.32308(2) 0.04009(10) Uani 1 1 d . . . . .
Mo3 Mo 0.53836(4) 0.20037(2) 0.41567(2) 0.03827(10) Uani 1 1 d . . . . .
Mo8 Mo 0.47762(4) 0.70194(2) 1.07991(2) 0.04118(10) Uani 1 1 d . . . . .
Mo2 Mo 0.64761(4) 0.03722(2) 0.30760(2) 0.03934(10) Uani 1 1 d . . . . .
Mo5 Mo 0.62179(4) 0.44439(3) 0.80531(2) 0.04351(11) Uani 1 1 d . . . . .
Mo6 Mo 0.62588(4) 0.57939(2) 0.81506(2) 0.04170(11) Uani 1 1 d . . . . .
O6 O 0.5691(3) 0.08569(18) 0.40173(15) 0.0369(7) Uani 1 1 d . . . . .
O16 O 0.5697(3) 0.60395(18) 0.91843(15) 0.0363(7) Uani 1 1 d . . . . .
O14 O 0.4714(4) 0.5223(2) 0.81536(17) 0.0451(8) Uani 1 1 d . . . . .
O9 O 0.3539(4) 0.19625(19) 0.46354(17) 0.0400(7) Uani 1 1 d . . . . .
O3 O 0.7714(4) -0.0310(2) 0.35063(17) 0.0427(7) Uani 1 1 d . . . . .
O8 O 0.6323(4) 0.1870(2) 0.49385(17) 0.0430(8) Uani 1 1 d . . . . .
O11 O 0.5486(4) 0.40914(19) 0.90216(16) 0.0402(7) Uani 1 1 d . . . . .
O19 O 0.3741(4) 0.7014(2) 1.00506(17) 0.0423(7) Uani 1 1 d . . . . .
O4 O 0.4990(4) -0.0235(2) 0.31521(17) 0.0442(8) Uani 1 1 d . . . . .
O2 O 0.5733(4) -0.11433(18) 0.42484(16) 0.0374(7) Uani 1 1 d . . . . .
O18 O 0.6568(4) 0.6736(2) 1.02713(17) 0.0430(8) Uani 1 1 d . . . . .
O13 O 0.7524(4) 0.4996(2) 0.84036(18) 0.0465(8) Uani 1 1 d . . . . .
O10 O 0.4339(5) 0.3106(2) 0.5412(2) 0.0544(9) Uani 1 1 d . . . . .
O7 O 0.5441(4) 0.2867(2) 0.3925(2) 0.0513(9) Uani 1 1 d . . . . .
O20 O 0.4750(5) 0.7894(2) 1.1018(2) 0.0560(10) Uani 1 1 d . . . . .
O1 O 0.7181(5) -0.1258(2) 0.24550(19) 0.0560(10) Uani 1 1 d . . . . .
N3 N 0.4458(4) 0.1813(2) 0.3259(2) 0.0400(9) Uani 1 1 d . . . . .
N18 N 0.7776(5) 0.6508(3) 0.8385(2) 0.0442(9) Uani 1 1 d . . . . .
O17 O 0.5699(5) 0.7995(2) 0.9527(2) 0.0572(10) Uani 1 1 d . . . . .
N21 N 0.4692(5) 0.6740(3) 0.8192(2) 0.0456(10) Uani 1 1 d . . . . .
N9 N 0.5059(5) 0.1725(2) 0.6794(2) 0.0426(9) Uani 1 1 d . . . . .
N5 N 0.7465(4) 0.1788(3) 0.3572(2) 0.0437(9) Uani 1 1 d . . . . .
N14 N 0.4603(5) 0.3754(3) 0.7899(2) 0.0442(9) Uani 1 1 d . . . . .
N11 N 0.2001(5) 0.1837(2) 0.6431(2) 0.0446(9) Uani 1 1 d . . . . .
N20 N 0.4474(4) 0.7212(3) 0.8687(2) 0.0435(9) Uani 1 1 d . . . . .
N2 N 0.4877(5) 0.1233(2) 0.2876(2) 0.0423(9) Uani 1 1 d . . . . .
N17 N 0.7547(4) 0.6960(2) 0.8900(2) 0.0420(9) Uani 1 1 d . . . . .
N24 N 0.2730(5) 0.7043(3) 1.1394(2) 0.0498(11) Uani 1 1 d . . . . .
N6 N 0.7899(4) 0.1185(2) 0.3216(2) 0.0418(9) Uani 1 1 d . . . . .
N15 N 0.4209(5) 0.3243(2) 0.8312(2) 0.0435(9) Uani 1 1 d . . . . .
N8 N 0.5411(5) 0.2156(2) 0.6297(2) 0.0428(9) Uani 1 1 d . . . . .
N12 N 0.2409(5) 0.2297(2) 0.5973(2) 0.0442(9) Uani 1 1 d . . . . .
O5 O 0.7126(4) 0.0372(2) 0.22685(19) 0.0545(10) Uani 1 1 d . . . . .
N23 N 0.2336(5) 0.6514(3) 1.1776(2) 0.0481(10) Uani 1 1 d . . . . .
O15 O 0.6777(5) 0.5968(3) 0.73544(19) 0.0586(10) Uani 1 1 d . . . . .
O12 O 0.6757(5) 0.4339(3) 0.7235(2) 0.0642(12) Uani 1 1 d . . . . .
N13 N 0.3908(5) 0.3760(3) 0.7393(2) 0.0538(11) Uani 1 1 d . . . . .
H13 H 0.399263 0.404588 0.705204 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4212(5) 0.1275(3) 0.2346(2) 0.0530(12) Uani 1 1 d . . . . .
H1 H 0.433104 0.096145 0.201871 0.064 Uiso 1 1 calc R U . . .
N19 N 0.3527(5) 0.7743(3) 0.8567(3) 0.0552(12) Uani 1 1 d . . . . .
H19 H 0.321387 0.811531 0.882797 0.066 Uiso 1 1 calc R U . . .
N7 N 0.6375(5) 0.2543(3) 0.6453(2) 0.0528(11) Uani 1 1 d . . . . .
H7 H 0.675685 0.287185 0.620777 0.063 Uiso 1 1 calc R U . . .
C1 C 0.3484(6) 0.2232(3) 0.2973(3) 0.0490(12) Uani 1 1 d . . . . .
H1A H 0.300148 0.267986 0.313400 0.059 Uiso 1 1 calc R U . . .
C3 C 0.9203(6) 0.1215(3) 0.2943(3) 0.0496(13) Uani 1 1 d . . . . .
H3 H 0.976181 0.086234 0.266133 0.060 Uiso 1 1 calc R U . . .
N16 N 0.8660(6) 0.7311(3) 0.8904(3) 0.0648(15) Uani 1 1 d . . . . .
H16 H 0.877092 0.763924 0.919242 0.078 Uiso 1 1 calc R U . . .
C7 C 0.1323(6) 0.2799(3) 0.5908(3) 0.0503(13) Uani 1 1 d . . . . .
H7A H 0.131487 0.318826 0.560966 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9023(6) 0.6563(3) 0.8052(3) 0.0516(13) Uani 1 1 d . . . . .
H11 H 0.944203 0.630360 0.766414 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3332(6) 0.1879(4) 0.2402(3) 0.0522(13) Uani 1 1 d . . . . .
H2 H 0.270451 0.203942 0.209839 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5826(6) 0.1832(4) 0.7285(3) 0.0530(13) Uani 1 1 d . . . . .
H5 H 0.579133 0.160331 0.770071 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3231(6) 0.2919(3) 0.8052(3) 0.0490(12) Uani 1 1 d . . . . .
H9 H 0.277258 0.253067 0.823564 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3852(6) 0.6982(4) 0.7731(3) 0.0566(16) Uani 1 1 d . . . . .
H13A H 0.378025 0.676021 0.732160 0.068 Uiso 1 1 calc R U . . .
N22 N 0.1011(6) 0.6682(4) 1.2040(3) 0.0732(18) Uani 1 1 d . . . . .
H22 H 0.051314 0.641560 1.230907 0.088 Uiso 1 1 calc R U . . .
N4 N 0.8485(6) 0.2194(3) 0.3541(3) 0.0623(14) Uani 1 1 d . . . . .
H4 H 0.845933 0.261055 0.374092 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3133(6) 0.7619(4) 0.7989(3) 0.0569(16) Uani 1 1 d . . . . .
H14 H 0.246328 0.791933 0.778408 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3037(6) 0.3251(3) 0.7488(3) 0.0536(14) Uani 1 1 d . . . . .
H10A H 0.239426 0.314556 0.720034 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6660(6) 0.2339(4) 0.7055(3) 0.0579(15) Uani 1 1 d . . . . .
H6 H 0.733550 0.251878 0.728524 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9579(6) 0.7068(4) 0.8381(3) 0.0610(16) Uani 1 1 d . . . . .
H12 H 1.047007 0.722240 0.826064 0.073 Uiso 1 1 calc R U . . .
N10 N 0.0676(6) 0.2026(4) 0.6668(3) 0.0733(17) Uani 1 1 d . . . . .
H10 H 0.016773 0.180039 0.697048 0.088 Uiso 1 1 calc R U . . .
C15 C 0.1663(6) 0.7565(4) 1.1416(3) 0.0579(15) Uani 1 1 d . . . . .
H15 H 0.166270 0.801033 1.119401 0.070 Uiso 1 1 calc R U . . .
C16 C 0.0581(7) 0.7337(5) 1.1815(4) 0.073(2) Uani 1 1 d . . . . .
H16A H -0.032075 0.759414 1.191897 0.088 Uiso 1 1 calc R U . . .
C4 C 0.9588(6) 0.1845(4) 0.3142(3) 0.0638(17) Uani 1 1 d . . . . .
H4A H 1.046842 0.201222 0.302297 0.077 Uiso 1 1 calc R U . . .
C8 C 0.0253(7) 0.2642(5) 0.6351(4) 0.073(2) Uani 1 1 d . . . . .
H8 H -0.064086 0.291267 0.642939 0.088 Uiso 1 1 calc R 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
Mo4 Mo3 2.5550(5) . ?
Mo4 O9 1.948(3) . ?
Mo4 O8 1.943(4) . ?
Mo4 O2 2.147(3) 2_656 ?
Mo4 O10 1.688(4) . ?
Mo4 N8 2.193(4) . ?
Mo4 N12 2.197(4) . ?
Mo7 Mo8 2.5499(6) . ?
Mo7 O16 2.136(3) . ?
Mo7 O19 1.936(4) . ?
Mo7 O18 1.938(4) . ?
Mo7 O17 1.688(4) . ?
Mo7 N20 2.191(4) . ?
Mo7 N17 2.214(4) . ?
Mo1 Mo2 2.5471(6) . ?
Mo1 O3 1.943(4) . ?
Mo1 O4 1.934(4) . ?
Mo1 O2 2.156(3) . ?
Mo1 O1 1.696(4) . ?
Mo1 N9 2.202(4) 2_656 ?
Mo1 N11 2.208(5) 2_656 ?
Mo3 O6 2.152(3) . ?
Mo3 O9 1.943(3) . ?
Mo3 O8 1.944(4) . ?
Mo3 O7 1.691(4) . ?
Mo3 N3 2.196(4) . ?
Mo3 N5 2.211(4) . ?
Mo8 O11 2.154(4) 2_667 ?
Mo8 O19 1.940(3) . ?
Mo8 O18 1.948(4) . ?
Mo8 O20 1.699(4) . ?
Mo8 N24 2.194(5) . ?
Mo8 N15 2.206(4) 2_667 ?
Mo2 O6 2.141(3) . ?
Mo2 O3 1.941(4) . ?
Mo2 O4 1.937(4) . ?
Mo2 N2 2.183(5) . ?
Mo2 N6 2.223(4) . ?
Mo2 O5 1.691(4) . ?
Mo5 Mo6 2.5468(6) . ?
Mo5 O14 1.934(4) . ?
Mo5 O11 2.146(3) . ?
Mo5 O13 1.940(4) . ?
Mo5 N14 2.207(4) . ?
Mo5 N23 2.205(5) 2_667 ?
Mo5 O12 1.692(4) . ?
Mo6 O16 2.151(3) . ?
Mo6 O14 1.948(4) . ?
Mo6 O13 1.937(4) . ?
Mo6 N18 2.206(4) . ?
Mo6 N21 2.195(5) . ?
Mo6 O15 1.684(4) . ?
N3 N2 1.336(6) . ?
N3 C1 1.350(7) . ?
N18 N17 1.334(7) . ?
N18 C11 1.329(7) . ?
N21 N20 1.326(7) . ?
N21 C13 1.370(7) . ?
N9 N8 1.331(6) . ?
N9 C5 1.357(7) . ?
N5 N6 1.341(7) . ?
N5 N4 1.317(7) . ?
N14 N15 1.333(6) . ?
N14 N13 1.307(6) . ?
N11 N12 1.326(6) . ?
N11 N10 1.327(7) . ?
N20 N19 1.321(7) . ?
N2 N1 1.331(6) . ?
N17 N16 1.335(6) . ?
N24 N23 1.323(7) . ?
N24 C15 1.338(8) . ?
N6 C3 1.328(7) . ?
N15 C9 1.355(7) . ?
N8 N7 1.325(6) . ?
N12 C7 1.351(7) . ?
N23 N22 1.334(7) . ?
N13 H13 0.8800 . ?
N13 C10 1.349(8) . ?
N1 H1 0.8800 . ?
N1 C2 1.334(8) . ?
N19 H19 0.8800 . ?
N19 C14 1.319(8) . ?
N7 H7 0.8800 . ?
N7 C6 1.342(8) . ?
C1 H1A 0.9500 . ?
C1 C2 1.379(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(10) . ?
N16 H16 0.8800 . ?
N16 C12 1.346(9) . ?
C7 H7A 0.9500 . ?
C7 C8 1.349(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(10) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.366(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.334(9) . ?
C13 H13A 0.9500 . ?
C13 C14 1.382(10) . ?
N22 H22 0.8800 . ?
N22 C16 1.350(11) . ?
N4 H4 0.8800 . ?
N4 C4 1.365(9) . ?
C14 H14 0.9500 . ?
C10 H10A 0.9500 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
N10 H10 0.8800 . ?
N10 C8 1.370(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(11) . ?
C16 H16A 0.9500 . ?
C4 H4A 0.9500 . ?
C8 H8 0.9500 . ?

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
O9 Mo4 Mo3 48.86(10) . . ?
O9 Mo4 O2 88.71(14) . 2_656 ?
O9 Mo4 N8 163.43(16) . . ?
O9 Mo4 N12 86.87(16) . . ?
O8 Mo4 Mo3 48.93(10) . . ?
O8 Mo4 O9 94.02(14) . . ?
O8 Mo4 O2 90.15(15) . 2_656 ?
O8 Mo4 N8 86.47(15) . . ?
O8 Mo4 N12 165.34(17) . . ?
O2 Mo4 Mo3 104.54(9) 2_656 . ?
O2 Mo4 N8 74.72(15) 2_656 . ?
O2 Mo4 N12 75.23(15) 2_656 . ?
O10 Mo4 Mo3 99.29(14) . . ?
O10 Mo4 O9 106.21(18) . . ?
O10 Mo4 O8 106.85(19) . . ?
O10 Mo4 O2 156.13(17) . 2_656 ?
O10 Mo4 N8 89.41(19) . . ?
O10 Mo4 N12 86.86(19) . . ?
N8 Mo4 Mo3 135.25(11) . . ?
N8 Mo4 N12 88.56(16) . . ?
N12 Mo4 Mo3 135.39(12) . . ?
O16 Mo7 Mo8 105.50(8) . . ?
O16 Mo7 N20 75.18(15) . . ?
O16 Mo7 N17 75.10(14) . . ?
O19 Mo7 Mo8 48.94(10) . . ?
O19 Mo7 O16 90.87(14) . . ?
O19 Mo7 O18 94.15(15) . . ?
O19 Mo7 N20 86.02(15) . . ?
O19 Mo7 N17 165.80(16) . . ?
O18 Mo7 Mo8 49.14(11) . . ?
O18 Mo7 O16 88.79(14) . . ?
O18 Mo7 N20 163.97(17) . . ?
O18 Mo7 N17 87.91(15) . . ?
O17 Mo7 Mo8 98.88(16) . . ?
O17 Mo7 O16 155.57(18) . . ?
O17 Mo7 O19 106.60(19) . . ?
O17 Mo7 O18 106.38(19) . . ?
O17 Mo7 N20 88.86(19) . . ?
O17 Mo7 N17 86.2(2) . . ?
N20 Mo7 Mo8 134.73(11) . . ?
N20 Mo7 N17 88.16(16) . . ?
N17 Mo7 Mo8 136.58(11) . . ?
O3 Mo1 Mo2 48.99(11) . . ?
O3 Mo1 O2 89.94(13) . . ?
O3 Mo1 N9 164.40(15) . 2_656 ?
O3 Mo1 N11 86.46(16) . 2_656 ?
O4 Mo1 Mo2 48.91(11) . . ?
O4 Mo1 O3 93.70(16) . . ?
O4 Mo1 O2 91.15(14) . . ?
O4 Mo1 N9 85.03(16) . 2_656 ?
O4 Mo1 N11 166.00(15) . 2_656 ?
O2 Mo1 Mo2 107.02(9) . . ?
O2 Mo1 N9 74.56(14) . 2_656 ?
O2 Mo1 N11 74.85(14) . 2_656 ?
O1 Mo1 Mo2 99.22(15) . . ?
O1 Mo1 O3 107.16(18) . . ?
O1 Mo1 O4 107.02(19) . . ?
O1 Mo1 O2 153.75(18) . . ?
O1 Mo1 N9 88.02(18) . 2_656 ?
O1 Mo1 N11 86.23(19) . 2_656 ?
N9 Mo1 Mo2 133.60(12) 2_656 . ?
N9 Mo1 N11 91.05(17) 2_656 2_656 ?
N11 Mo1 Mo2 134.90(12) 2_656 . ?
O6 Mo3 Mo4 105.05(8) . . ?
O6 Mo3 N3 75.10(14) . . ?
O6 Mo3 N5 75.69(15) . . ?
O9 Mo3 Mo4 49.04(10) . . ?
O9 Mo3 O6 91.34(14) . . ?
O9 Mo3 O8 94.16(14) . . ?
O9 Mo3 N3 86.65(15) . . ?
O9 Mo3 N5 166.94(16) . . ?
O8 Mo3 Mo4 48.90(10) . . ?
O8 Mo3 O6 88.18(14) . . ?
O8 Mo3 N3 163.28(16) . . ?
O8 Mo3 N5 87.07(15) . . ?
O7 Mo3 Mo4 99.52(14) . . ?
O7 Mo3 O6 155.39(16) . . ?
O7 Mo3 O9 106.12(18) . . ?
O7 Mo3 O8 107.25(18) . . ?
O7 Mo3 N3 88.48(18) . . ?
O7 Mo3 N5 85.84(19) . . ?
N3 Mo3 Mo4 135.55(11) . . ?
N3 Mo3 N5 88.49(16) . . ?
N5 Mo3 Mo4 135.42(12) . . ?
O11 Mo8 Mo7 106.07(9) 2_667 . ?
O11 Mo8 N24 75.11(17) 2_667 . ?
O11 Mo8 N15 75.58(15) 2_667 2_667 ?
O19 Mo8 Mo7 48.81(11) . . ?
O19 Mo8 O11 90.26(14) . 2_667 ?
O19 Mo8 O18 93.73(15) . . ?
O19 Mo8 N24 84.84(16) . . ?
O19 Mo8 N15 165.73(16) . 2_667 ?
O18 Mo8 Mo7 48.83(11) . . ?
O18 Mo8 O11 90.33(14) . 2_667 ?
O18 Mo8 N24 165.35(18) . . ?
O18 Mo8 N15 88.21(16) . 2_667 ?
O20 Mo8 Mo7 99.18(15) . . ?
O20 Mo8 O11 154.75(17) . 2_667 ?
O20 Mo8 O19 106.47(19) . . ?
O20 Mo8 O18 106.88(19) . . ?
O20 Mo8 N24 87.4(2) . . ?
O20 Mo8 N15 86.40(19) . 2_667 ?
N24 Mo8 Mo7 133.28(13) . . ?
N24 Mo8 N15 89.72(17) . 2_667 ?
N15 Mo8 Mo7 136.60(12) 2_667 . ?
O6 Mo2 Mo1 106.24(9) . . ?
O6 Mo2 N2 74.88(14) . . ?
O6 Mo2 N6 75.17(14) . . ?
O3 Mo2 Mo1 49.06(11) . . ?
O3 Mo2 O6 89.15(14) . . ?
O3 Mo2 N2 163.97(15) . . ?
O3 Mo2 N6 87.50(15) . . ?
O4 Mo2 Mo1 48.81(11) . . ?
O4 Mo2 O6 90.90(14) . . ?
O4 Mo2 O3 93.67(15) . . ?
O4 Mo2 N2 85.45(16) . . ?
O4 Mo2 N6 166.00(16) . . ?
N2 Mo2 Mo1 133.96(12) . . ?
N2 Mo2 N6 89.59(16) . . ?
N6 Mo2 Mo1 135.99(11) . . ?
O5 Mo2 Mo1 98.77(15) . . ?
O5 Mo2 O6 154.98(18) . . ?
O5 Mo2 O3 107.07(18) . . ?
O5 Mo2 O4 106.51(19) . . ?
O5 Mo2 N2 88.46(18) . . ?
O5 Mo2 N6 86.39(19) . . ?
O14 Mo5 Mo6 49.24(11) . . ?
O14 Mo5 O11 88.74(14) . . ?
O14 Mo5 O13 94.01(16) . . ?
O14 Mo5 N14 85.73(17) . . ?
O14 Mo5 N23 163.64(16) . 2_667 ?
O11 Mo5 Mo6 106.12(10) . . ?
O11 Mo5 N14 75.27(15) . . ?
O11 Mo5 N23 74.90(15) . 2_667 ?
O13 Mo5 Mo6 48.89(12) . . ?
O13 Mo5 O11 91.29(15) . . ?
O13 Mo5 N14 166.57(16) . . ?
O13 Mo5 N23 86.36(17) . 2_667 ?
N14 Mo5 Mo6 134.38(13) . . ?
N23 Mo5 Mo6 135.00(12) 2_667 . ?
N23 Mo5 N14 90.14(17) 2_667 . ?
O12 Mo5 Mo6 98.85(17) . . ?
O12 Mo5 O14 106.9(2) . . ?
O12 Mo5 O11 155.0(2) . . ?
O12 Mo5 O13 106.52(19) . . ?
O12 Mo5 N14 86.33(19) . . ?
O12 Mo5 N23 88.6(2) . 2_667 ?
O16 Mo6 Mo5 105.02(9) . . ?
O16 Mo6 N18 75.41(15) . . ?
O16 Mo6 N21 74.98(14) . . ?
O14 Mo6 Mo5 48.77(12) . . ?
O14 Mo6 O16 91.23(14) . . ?
O14 Mo6 N18 166.52(16) . . ?
O14 Mo6 N21 86.57(17) . . ?
O13 Mo6 Mo5 48.98(11) . . ?
O13 Mo6 O16 87.46(14) . . ?
O13 Mo6 O14 93.66(16) . . ?
O13 Mo6 N18 87.64(16) . . ?
O13 Mo6 N21 162.43(16) . . ?
N18 Mo6 Mo5 136.01(12) . . ?
N21 Mo6 Mo5 135.20(12) . . ?
N21 Mo6 N18 88.18(17) . . ?
O15 Mo6 Mo5 98.95(16) . . ?
O15 Mo6 O16 155.95(19) . . ?
O15 Mo6 O14 106.26(19) . . ?
O15 Mo6 O13 107.3(2) . . ?
O15 Mo6 N18 86.08(19) . . ?
O15 Mo6 N21 89.4(2) . . ?
Mo2 O6 Mo3 121.68(15) . . ?
Mo7 O16 Mo6 121.95(15) . . ?
Mo5 O14 Mo6 81.98(14) . . ?
Mo3 O9 Mo4 82.10(13) . . ?
Mo2 O3 Mo1 81.95(14) . . ?
Mo4 O8 Mo3 82.17(14) . . ?
Mo5 O11 Mo8 120.82(16) . 2_667 ?
Mo7 O19 Mo8 82.25(14) . . ?
Mo1 O4 Mo2 82.27(14) . . ?
Mo4 O2 Mo1 121.23(16) 2_656 . ?
Mo7 O18 Mo8 82.02(14) . . ?
Mo6 O13 Mo5 82.14(15) . . ?
N2 N3 Mo3 122.1(3) . . ?
N2 N3 C1 108.1(4) . . ?
C1 N3 Mo3 129.7(4) . . ?
N17 N18 Mo6 123.4(3) . . ?
C11 N18 Mo6 126.9(4) . . ?
C11 N18 N17 109.7(5) . . ?
N20 N21 Mo6 122.9(3) . . ?
N20 N21 C13 108.0(5) . . ?
C13 N21 Mo6 129.0(5) . . ?
N8 N9 Mo1 123.3(3) . 2_656 ?
N8 N9 C5 108.4(5) . . ?
C5 N9 Mo1 128.3(4) . 2_656 ?
N6 N5 Mo3 123.6(3) . . ?
N4 N5 Mo3 126.8(4) . . ?
N4 N5 N6 109.5(5) . . ?
N15 N14 Mo5 124.3(3) . . ?
N13 N14 Mo5 126.7(4) . . ?
N13 N14 N15 109.1(4) . . ?
N12 N11 Mo1 121.4(3) . 2_656 ?
N12 N11 N10 109.8(5) . . ?
N10 N11 Mo1 128.5(4) . 2_656 ?
N21 N20 Mo7 124.2(3) . . ?
N19 N20 Mo7 125.9(4) . . ?
N19 N20 N21 109.9(4) . . ?
N3 N2 Mo2 124.7(3) . . ?
N1 N2 Mo2 125.6(4) . . ?
N1 N2 N3 109.6(4) . . ?
N18 N17 Mo7 122.8(3) . . ?
N18 N17 N16 108.6(5) . . ?
N16 N17 Mo7 128.5(4) . . ?
N23 N24 Mo8 124.4(4) . . ?
N23 N24 C15 108.6(5) . . ?
C15 N24 Mo8 126.9(5) . . ?
N5 N6 Mo2 121.9(3) . . ?
C3 N6 Mo2 129.3(4) . . ?
C3 N6 N5 108.5(5) . . ?
N14 N15 Mo8 121.8(3) . 2_667 ?
N14 N15 C9 107.9(5) . . ?
C9 N15 Mo8 130.0(4) . 2_667 ?
N9 N8 Mo4 123.5(3) . . ?
N7 N8 Mo4 126.8(4) . . ?
N7 N8 N9 109.8(4) . . ?
N11 N12 Mo4 125.0(3) . . ?
N11 N12 C7 108.6(4) . . ?
C7 N12 Mo4 126.3(4) . . ?
N24 N23 Mo5 122.1(3) . 2_667 ?
N24 N23 N22 109.3(5) . . ?
N22 N23 Mo5 128.5(5) . 2_667 ?
N14 N13 H13 126.1 . . ?
N14 N13 C10 107.8(5) . . ?
C10 N13 H13 126.1 . . ?
N2 N1 H1 126.2 . . ?
N2 N1 C2 107.5(5) . . ?
C2 N1 H1 126.2 . . ?
N20 N19 H19 125.9 . . ?
C14 N19 N20 108.1(6) . . ?
C14 N19 H19 125.9 . . ?
N8 N7 H7 126.5 . . ?
N8 N7 C6 107.0(5) . . ?
C6 N7 H7 126.5 . . ?
N3 C1 H1A 126.9 . . ?
N3 C1 C2 106.1(5) . . ?
C2 C1 H1A 126.9 . . ?
N6 C3 H3 126.4 . . ?
N6 C3 C4 107.2(6) . . ?
C4 C3 H3 126.4 . . ?
N17 N16 H16 126.6 . . ?
N17 N16 C12 106.9(6) . . ?
C12 N16 H16 126.6 . . ?
N12 C7 H7A 126.7 . . ?
C8 C7 N12 106.7(6) . . ?
C8 C7 H7A 126.7 . . ?
N18 C11 H11 127.1 . . ?
N18 C11 C12 105.9(6) . . ?
C12 C11 H11 127.1 . . ?
N1 C2 C1 108.6(5) . . ?
N1 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
N9 C5 H5 127.3 . . ?
N9 C5 C6 105.5(5) . . ?
C6 C5 H5 127.3 . . ?
N15 C9 H9 126.7 . . ?
C10 C9 N15 106.6(5) . . ?
C10 C9 H9 126.7 . . ?
N21 C13 H13A 127.5 . . ?
N21 C13 C14 105.0(6) . . ?
C14 C13 H13A 127.5 . . ?
N23 N22 H22 126.5 . . ?
N23 N22 C16 107.0(6) . . ?
C16 N22 H22 126.5 . . ?
N5 N4 H4 126.5 . . ?
N5 N4 C4 107.0(6) . . ?
C4 N4 H4 126.5 . . ?
N19 C14 C13 109.0(5) . . ?
N19 C14 H14 125.5 . . ?
C13 C14 H14 125.5 . . ?
N13 C10 H10A 125.7 . . ?
C9 C10 N13 108.5(5) . . ?
C9 C10 H10A 125.7 . . ?
N7 C6 C5 109.3(5) . . ?
N7 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N16 C12 C11 108.9(5) . . ?
N16 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
N11 N10 H10 126.8 . . ?
N11 N10 C8 106.5(6) . . ?
C8 N10 H10 126.8 . . ?
N24 C15 H15 126.5 . . ?
N24 C15 C16 107.0(7) . . ?
C16 C15 H15 126.5 . . ?
N22 C16 C15 108.1(6) . . ?
N22 C16 H16A 126.0 . . ?
C15 C16 H16A 126.0 . . ?
C3 C4 N4 107.8(5) . . ?
C3 C4 H4A 126.1 . . ?
N4 C4 H4A 126.1 . . ?
C7 C8 N10 108.4(6) . . ?
C7 C8 H8 125.8 . . ?
N10 C8 H8 125.8 . . ?

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
Mo4 N8 N7 C6 -179.4(4) . . . . ?
Mo4 N12 C7 C8 177.6(5) . . . . ?
Mo7 N20 N19 C14 179.4(3) . . . . ?
Mo7 N17 N16 C12 -175.9(4) . . . . ?
Mo1 N9 N8 Mo4 0.7(6) 2_656 . . . ?
Mo1 N9 N8 N7 179.8(3) 2_656 . . . ?
Mo1 N9 C5 C6 179.0(4) 2_656 . . . ?
Mo1 N11 N12 Mo4 9.5(6) 2_656 . . . ?
Mo1 N11 N12 C7 -174.3(4) 2_656 . . . ?
Mo1 N11 N10 C8 172.4(5) 2_656 . . . ?
Mo3 N3 N2 Mo2 1.7(5) . . . . ?
Mo3 N3 N2 N1 -176.0(3) . . . . ?
Mo3 N3 C1 C2 176.7(3) . . . . ?
Mo3 N5 N6 Mo2 7.3(5) . . . . ?
Mo3 N5 N6 C3 -178.1(3) . . . . ?
Mo3 N5 N4 C4 178.0(4) . . . . ?
Mo8 N24 N23 Mo5 6.2(6) . . . 2_667 ?
Mo8 N24 N23 N22 -176.6(4) . . . . ?
Mo8 N24 C15 C16 176.3(4) . . . . ?
Mo8 N15 C9 C10 -175.6(4) 2_667 . . . ?
Mo2 N2 N1 C2 -179.3(3) . . . . ?
Mo2 N6 C3 C4 174.9(4) . . . . ?
Mo5 N14 N15 Mo8 -3.2(6) . . . 2_667 ?
Mo5 N14 N15 C9 -178.4(4) . . . . ?
Mo5 N14 N13 C10 179.2(4) . . . . ?
Mo5 N23 N22 C16 176.7(4) 2_667 . . . ?
Mo6 N18 N17 Mo7 -3.8(5) . . . . ?
Mo6 N18 N17 N16 180.0(4) . . . . ?
Mo6 N18 C11 C12 -179.9(4) . . . . ?
Mo6 N21 N20 Mo7 -3.0(5) . . . . ?
Mo6 N21 N20 N19 176.8(3) . . . . ?
Mo6 N21 C13 C14 -176.3(3) . . . . ?
N3 N2 N1 C2 -1.7(6) . . . . ?
N3 C1 C2 N1 -1.1(6) . . . . ?
N18 N17 N16 C12 0.0(6) . . . . ?
N18 C11 C12 N16 -0.3(7) . . . . ?
N21 N20 N19 C14 -0.4(6) . . . . ?
N21 C13 C14 N19 0.0(6) . . . . ?
N9 N8 N7 C6 1.4(6) . . . . ?
N9 C5 C6 N7 1.6(7) . . . . ?
N5 N6 C3 C4 0.9(6) . . . . ?
N5 N4 C4 C3 -0.9(7) . . . . ?
N14 N15 C9 C10 -1.0(6) . . . . ?
N14 N13 C10 C9 -1.5(7) . . . . ?
N11 N12 C7 C8 1.4(7) . . . . ?
N11 N10 C8 C7 2.2(9) . . . . ?
N20 N21 C13 C14 -0.2(6) . . . . ?
N20 N19 C14 C13 0.2(6) . . . . ?
N2 N3 C1 C2 0.1(6) . . . . ?
N2 N1 C2 C1 1.8(6) . . . . ?
N17 N18 C11 C12 0.3(6) . . . . ?
N17 N16 C12 C11 0.2(7) . . . . ?
N24 N23 N22 C16 -0.4(7) . . . . ?
N24 C15 C16 N22 0.9(8) . . . . ?
N6 N5 N4 C4 1.4(6) . . . . ?
N6 C3 C4 N4 0.0(7) . . . . ?
N15 N14 N13 C10 0.8(6) . . . . ?
N15 C9 C10 N13 1.5(7) . . . . ?
N8 N9 C5 C6 -0.7(6) . . . . ?
N8 N7 C6 C5 -1.9(7) . . . . ?
N12 N11 N10 C8 -1.3(7) . . . . ?
N12 C7 C8 N10 -2.2(9) . . . . ?
N23 N24 C15 C16 -1.1(7) . . . . ?
N23 N22 C16 C15 -0.3(8) . . . . ?
N13 N14 N15 Mo8 175.3(3) . . . 2_667 ?
N13 N14 N15 C9 0.1(6) . . . . ?
C1 N3 N2 Mo2 178.6(3) . . . . ?
C1 N3 N2 N1 1.0(5) . . . . ?
C11 N18 N17 Mo7 176.0(4) . . . . ?
C11 N18 N17 N16 -0.2(6) . . . . ?
C5 N9 N8 Mo4 -179.6(4) . . . . ?
C5 N9 N8 N7 -0.4(6) . . . . ?
C13 N21 N20 Mo7 -179.4(3) . . . . ?
C13 N21 N20 N19 0.4(6) . . . . ?
N4 N5 N6 Mo2 -176.1(3) . . . . ?
N4 N5 N6 C3 -1.5(6) . . . . ?
N10 N11 N12 Mo4 -176.3(4) . . . . ?
N10 N11 N12 C7 0.0(6) . . . . ?
C15 N24 N23 Mo5 -176.3(4) . . . 2_667 ?
C15 N24 N23 N22 0.9(6) . . . . ?

_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 0.287 -0.317 -0.118 1842.7 675.0 '62 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 2.198
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# 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_5668_auto
_database_code_depnum_ccdc_archive 'CCDC 2077616'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_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 H20 Mo12 N24 O28'
_chemical_formula_sum            'C16 H20 Mo12 N24 O28'
_chemical_formula_weight         2147.84
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2669(2)
_cell_length_b                   20.0855(3)
_cell_length_c                   19.2031(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7530(10)
_cell_angle_gamma                90
_cell_volume                     6582.35(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30264
_cell_measurement_temperature    99.8(8)
_cell_measurement_theta_max      78.7000
_cell_measurement_theta_min      2.3380
_shelx_estimated_absorpt_T_max   0.255
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    18.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30011
_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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.852
_diffrn_reflns_theta_min         3.204
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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     96.00 124.00   0.50    0.75    --  119.50  61.00  30.00   56
  2  ω    132.00 174.00   0.50    0.75    --  119.50  61.00  30.00   84
  3  ω     87.00 177.00   0.50    0.75    --  119.50  77.00  90.00  180
  4  ω     96.00 158.00   0.50    0.75    --  119.50  61.00 150.00  124
  5  ω     94.00 159.00   0.50    0.75    --  119.50  59.00  90.00  130
  6  ω    118.00 176.00   0.50    0.75    --  119.50  45.00-180.00  116
  7  ω    -29.00  30.00   0.50    0.19    --  -41.61  59.00  90.00  118
  8  ω    -25.00  41.00   0.50    0.19    --  -41.61  19.00  60.00  132
  9  ω    -63.00 -38.00   0.50    0.19    --  -41.61  59.00  90.00   50
 10  ω     45.00  70.00   0.50    0.75    --  119.50-111.00 150.00   50
 11  ω     74.00 112.00   0.50    0.75    --  119.50-111.00 150.00   76
 12  ω     63.00  96.00   0.50    0.75    --  119.50-111.00  90.00   66
 13  ω     85.00 110.00   0.50    0.75    --  119.50-111.00 -30.00   50
 14  ω     44.00  73.00   0.50    0.75    --  119.50-111.00 -30.00   58
 15  ω     53.00  95.00   0.50    0.75    --  119.50-111.00-120.00   84
 16  ω     46.00  94.00   0.50    0.75    --  119.50 -77.00 -30.00   96
 17  ω     48.00 101.00   0.50    0.75    --  119.50 -77.00   0.00  106
 18  ω     68.00 103.00   0.50    0.75    --  119.50 -77.00  30.00   70
 19  ω     46.00 104.00   0.50    0.75    --  119.50 -77.00 -90.00  116
 20  ω     62.00  89.00   0.50    0.75    --  119.50 -77.00-150.00   54
 21  ω     -6.00  19.00   0.50    0.19    --   41.61 -59.00 -49.00   50
 22  ω    -40.00  26.00   0.50    0.19    --   41.61 -19.00 150.00  132
 23  ω    101.00 126.00   0.50    0.75    --  119.50 111.00 -30.00   50
 24  ω    134.00 168.00   0.50    0.75    --  119.50 111.00 -30.00   68
 25  ω     67.00  94.00   0.50    0.19    --   41.61 178.00-150.00   54
 26  ω    142.00 174.00   0.50    0.75    --  119.50 111.00   0.00   64
 27  ω    101.00 177.00   0.50    0.75    --  119.50 111.00  30.00  152
 28  ω    100.00 130.00   0.50    0.75    --  119.50 111.00   0.00   60
 29  ω   -114.00 -27.00   0.50    0.19    --  -41.61 -59.00 -49.00  174
 30  ω   -171.00-126.00   0.50    0.75    --  -98.00 -59.00 -49.00   90
 31  ω    -50.00 -23.00   0.50    0.75    --  -98.00  45.00-150.00   54
 32  ω    -51.00 -24.00   0.50    0.75    --  -98.00  45.00-120.00   54
 33  ω    -47.00 -21.00   0.50    0.75    --  -98.00  45.00 -90.00   52
 34  ω    -50.00 -21.00   0.50    0.75    --  -98.00  45.00 -60.00   58
 35  ω    -47.00 -22.00   0.50    0.75    --  -98.00  45.00  30.00   50
 36  ω    -68.00 -28.00   0.50    0.75    --  -98.00  59.00  90.00   80
;
_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      0.0678877000
_diffrn_orient_matrix_UB_12      0.0504801000
_diffrn_orient_matrix_UB_13      0.0117050000
_diffrn_orient_matrix_UB_21      -0.0221986000
_diffrn_orient_matrix_UB_22      0.0181703000
_diffrn_orient_matrix_UB_23      0.0723320000
_diffrn_orient_matrix_UB_31      0.0552244000
_diffrn_orient_matrix_UB_32      -0.0548339000
_diffrn_orient_matrix_UB_33      0.0348605000
_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                12550
_reflns_number_total             14046
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.036
_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)+(0.0572P)²+18.5673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N22(H22), N4(H4), N16(H16), C3(H3), C1(H1), C9(H9), C11(H11), C15(H15),
 N7(H7), C7(H7a), C5(H5), C12(H12), C13(H13), C10(H10), C16(H16a), C14(H14),
 C8(H8), C4(H4a), C6(H6), C2(H2)
;
_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
Mo4 Mo 0.36566(2) 0.34717(2) 0.54061(2) 0.02715(9) Uani 1 1 d . . . . .
Mo3 Mo 0.40070(2) 0.22787(2) 0.58363(2) 0.02752(9) Uani 1 1 d . . . . .
Mo7 Mo 0.19631(2) 0.26457(2) 0.64111(2) 0.02826(9) Uani 1 1 d . . . . .
Mo8 Mo 0.25220(2) 0.14691(2) 0.66805(2) 0.02965(9) Uani 1 1 d . . . . .
Mo5 Mo 0.11697(2) 0.15936(2) 0.47503(2) 0.02866(9) Uani 1 1 d . . . . .
Mo1 Mo 0.28369(2) 0.24383(2) 0.39345(2) 0.02945(9) Uani 1 1 d . . . . .
Mo6 Mo 0.08166(2) 0.28415(2) 0.46734(2) 0.03019(9) Uani 1 1 d . . . . .
Mo12 Mo 0.15921(3) 0.42120(2) 0.54070(2) 0.03126(9) Uani 1 1 d . . . . .
Mo2 Mo 0.30126(2) 0.11752(2) 0.41616(2) 0.03079(9) Uani 1 1 d . . . . .
Mo11 Mo 0.22701(3) 0.41741(2) 0.42862(2) 0.03182(9) Uani 1 1 d . . . . .
Mo10 Mo 0.37158(2) 0.04603(2) 0.60169(2) 0.03297(10) Uani 1 1 d . . . . .
Mo9 Mo 0.24059(2) 0.01155(2) 0.52538(2) 0.03294(10) Uani 1 1 d . . . . .
O26 O 0.1561(2) 0.31962(17) 0.55762(19) 0.0284(7) Uani 1 1 d . . . . .
O18 O 0.30695(19) 0.28197(16) 0.58994(18) 0.0268(7) Uani 1 1 d . . . . .
O21 O 0.2114(2) 0.10094(17) 0.47654(19) 0.0292(7) Uani 1 1 d . . . . .
O25 O 0.2861(2) 0.32817(17) 0.44887(18) 0.0282(7) Uani 1 1 d . . . . .
O17 O 0.3330(2) 0.19494(17) 0.47720(19) 0.0283(7) Uani 1 1 d . . . . .
O22 O 0.3467(2) 0.14664(17) 0.6101(2) 0.0307(7) Uani 1 1 d . . . . .
O20 O 0.1879(2) 0.18358(17) 0.58283(19) 0.0288(7) Uani 1 1 d . . . . .
O19 O 0.1739(2) 0.23559(17) 0.44392(19) 0.0286(7) Uani 1 1 d . . . . .
O13 O 0.2336(2) 0.16531(19) 0.3443(2) 0.0347(8) Uani 1 1 d . . . . .
O14 O 0.4439(2) 0.28665(18) 0.5173(2) 0.0329(7) Uani 1 1 d . . . . .
O28 O 0.2720(2) 0.42307(17) 0.5300(2) 0.0322(7) Uani 1 1 d . . . . .
O27 O 0.1239(2) 0.38340(17) 0.4452(2) 0.0332(8) Uani 1 1 d . . . . .
O16 O 0.2788(2) 0.23105(18) 0.7134(2) 0.0336(8) Uani 1 1 d . . . . .
O23 O 0.3401(2) 0.04368(18) 0.4979(2) 0.0338(8) Uani 1 1 d . . . . .
O4 O 0.4126(2) 0.39474(18) 0.6061(2) 0.0331(7) Uani 1 1 d . . . . .
O15 O 0.0409(2) 0.21213(18) 0.5174(2) 0.0341(8) Uani 1 1 d . . . . .
O24 O 0.2627(2) 0.04761(17) 0.6221(2) 0.0318(7) Uani 1 1 d . . . . .
O5 O 0.0624(2) 0.13231(19) 0.4000(2) 0.0362(8) Uani 1 1 d . . . . .
O7 O 0.1170(3) 0.2612(2) 0.6812(2) 0.0412(9) Uani 1 1 d . . . . .
O2 O 0.3819(3) 0.0989(2) 0.3799(2) 0.0413(9) Uani 1 1 d . . . . .
O1 O 0.3583(3) 0.2585(2) 0.3481(2) 0.0433(9) Uani 1 1 d . . . . .
O6 O 0.0200(2) 0.2874(2) 0.3896(2) 0.0416(9) Uani 1 1 d . . . . .
O3 O 0.4598(2) 0.24515(19) 0.6602(2) 0.0367(8) Uani 1 1 d . . . . .
O9 O 0.2422(3) -0.0724(2) 0.5368(3) 0.0445(10) Uani 1 1 d . . . . .
O8 O 0.1863(3) 0.1122(2) 0.7140(2) 0.0419(9) Uani 1 1 d . . . . .
O12 O 0.1349(3) 0.50238(19) 0.5458(2) 0.0414(9) Uani 1 1 d . . . . .
N11 N 0.4838(3) 0.1521(2) 0.5578(3) 0.0356(10) Uani 1 1 d . . . . .
O11 O 0.2080(3) 0.4940(2) 0.3931(2) 0.0452(10) Uani 1 1 d . . . . .
N15 N 0.0823(3) 0.0781(2) 0.5385(3) 0.0334(9) Uani 1 1 d . . . . .
N6 N 0.4046(3) 0.4121(2) 0.4605(2) 0.0325(9) Uani 1 1 d . . . . .
O10 O 0.4154(3) -0.0283(2) 0.6221(3) 0.0444(10) Uani 1 1 d . . . . .
N20 N 0.0048(3) 0.3471(2) 0.5205(3) 0.0381(10) Uani 1 1 d . . . . .
N5 N 0.3484(3) 0.4405(2) 0.4154(2) 0.0357(10) Uani 1 1 d . . . . .
N23 N 0.2284(3) 0.3625(2) 0.6855(2) 0.0329(9) Uani 1 1 d . . . . .
N14 N 0.1209(3) 0.0197(2) 0.5446(3) 0.0330(9) Uani 1 1 d . . . . .
N24 N 0.2050(3) 0.4194(2) 0.6518(2) 0.0335(9) Uani 1 1 d . . . . .
N21 N 0.0368(3) 0.4009(2) 0.5545(3) 0.0358(10) Uani 1 1 d . . . . .
N3 N 0.1948(3) 0.3689(2) 0.3281(2) 0.0358(10) Uani 1 1 d . . . . .
N2 N 0.2018(3) 0.3027(2) 0.3200(2) 0.0375(10) Uani 1 1 d . . . . .
N12 N 0.4791(3) 0.0885(2) 0.5769(3) 0.0349(10) Uani 1 1 d . . . . .
N9 N 0.2414(3) 0.0277(2) 0.3681(3) 0.0397(10) Uani 1 1 d . . . . .
N8 N 0.2148(3) -0.0141(2) 0.4125(3) 0.0394(11) Uani 1 1 d . . . . .
N17 N 0.3524(3) 0.1088(2) 0.7409(3) 0.0384(10) Uani 1 1 d . . . . .
N18 N 0.4006(3) 0.0676(2) 0.7150(3) 0.0355(10) Uani 1 1 d . . . . .
N19 N -0.0686(3) 0.3405(3) 0.5292(3) 0.0426(11) Uani 1 1 d . . . . .
N10 N 0.5510(3) 0.1625(3) 0.5354(3) 0.0457(12) Uani 1 1 d . . . . .
N13 N 0.0852(3) -0.0239(3) 0.5814(3) 0.0445(12) Uani 1 1 d . . . . .
N22 N 0.2627(3) 0.3758(3) 0.7502(3) 0.0465(12) Uani 1 1 d . . . . .
H22 H 0.282552 0.346860 0.782368 0.056 Uiso 1 1 calc R U . . .
N4 N 0.3780(4) 0.4833(3) 0.3747(3) 0.0511(14) Uani 1 1 d . . . . .
H4 H 0.352089 0.508402 0.341554 0.061 Uiso 1 1 calc R U . . .
N16 N 0.3781(4) 0.1198(3) 0.8087(3) 0.0478(13) Uani 1 1 d . . . . .
H16 H 0.356704 0.145774 0.837369 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4731(4) 0.4352(3) 0.4486(3) 0.0401(12) Uani 1 1 d . . . . .
H3 H 0.523429 0.423104 0.472450 0.048 Uiso 1 1 calc R U . . .
C1 C 0.1460(3) 0.3932(3) 0.2734(3) 0.0425(13) Uani 1 1 d . . . . .
H1 H 0.130228 0.438211 0.265637 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0197(4) 0.0715(3) 0.5709(3) 0.0404(12) Uani 1 1 d . . . . .
H9 H -0.018994 0.104339 0.574947 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4581(4) 0.0508(3) 0.7659(3) 0.0415(14) Uani 1 1 d . . . . .
H11 H 0.500911 0.022043 0.762108 0.050 Uiso 1 1 calc R U . . .
N1 N 0.1587(5) 0.2836(4) 0.2595(3) 0.0676(19) Uani 1 1 d . . . . .
C15 C 0.2263(4) 0.4697(3) 0.6953(3) 0.0413(13) Uani 1 1 d . . . . .
H15 H 0.218758 0.515811 0.685342 0.050 Uiso 1 1 calc R U . . .
N7 N 0.1831(4) -0.0667(3) 0.3763(4) 0.0571(15) Uani 1 1 d . . . . .
H7 H 0.161608 -0.101672 0.393409 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5442(3) 0.0575(3) 0.5656(4) 0.0443(14) Uani 1 1 d . . . . .
H7A H 0.556376 0.011842 0.574089 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2266(4) 0.0039(3) 0.3031(4) 0.0489(15) Uani 1 1 d . . . . .
H5 H 0.238798 0.024617 0.261652 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4432(5) 0.0833(3) 0.8245(4) 0.0544(19) Uani 1 1 d . . . . .
H12 H 0.474277 0.080541 0.869669 0.065 Uiso 1 1 calc R U . . .
C13 C -0.0179(4) 0.4294(3) 0.5862(4) 0.0477(15) Uani 1 1 d . . . . .
H13 H -0.012080 0.468503 0.614383 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0219(4) 0.0082(4) 0.5973(3) 0.0482(15) Uani 1 1 d . . . . .
H10 H -0.015636 -0.010337 0.623123 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2614(4) 0.4421(4) 0.7572(4) 0.0531(17) Uani 1 1 d . . . . .
H16A H 0.281545 0.466173 0.798621 0.064 Uiso 1 1 calc R U . . .
C14 C -0.0853(4) 0.3910(3) 0.5702(4) 0.0523(16) Uani 1 1 d . . . . .
H14 H -0.134291 0.398976 0.585451 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5900(4) 0.1039(3) 0.5397(4) 0.0514(16) Uani 1 1 d . . . . .
H8 H 0.640283 0.096319 0.526882 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4565(5) 0.4806(4) 0.3945(4) 0.0541(17) Uani 1 1 d . . . . .
H4A H 0.494055 0.505792 0.374371 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1907(6) -0.0554(4) 0.3072(4) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.173670 -0.084293 0.268784 0.079 Uiso 1 1 calc R U . . .
C2 C 0.1238(5) 0.3413(5) 0.2318(4) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.088509 0.343782 0.188791 0.086 Uiso 1 1 calc R 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
Mo4 Mo3 2.5764(5) . ?
Mo4 O18 1.983(3) . ?
Mo4 O25 2.098(3) . ?
Mo4 O14 1.921(4) . ?
Mo4 O28 2.210(4) . ?
Mo4 O4 1.686(4) . ?
Mo4 N6 2.199(4) . ?
Mo3 O18 1.969(3) . ?
Mo3 O17 2.292(3) . ?
Mo3 O22 1.983(3) . ?
Mo3 O14 1.966(4) . ?
Mo3 O3 1.694(4) . ?
Mo3 N11 2.200(5) . ?
Mo7 Mo8 2.5753(5) . ?
Mo7 O26 1.984(3) . ?
Mo7 O18 2.304(3) . ?
Mo7 O20 1.967(3) . ?
Mo7 O16 1.951(4) . ?
Mo7 O7 1.672(4) . ?
Mo7 N23 2.181(4) . ?
Mo8 O22 2.110(4) . ?
Mo8 O20 1.975(3) . ?
Mo8 O16 1.925(4) . ?
Mo8 O24 2.199(4) . ?
Mo8 O8 1.692(4) . ?
Mo8 N17 2.191(5) . ?
Mo5 Mo6 2.5784(6) . ?
Mo5 O21 2.006(3) . ?
Mo5 O20 2.291(3) . ?
Mo5 O19 1.961(4) . ?
Mo5 O15 1.958(4) . ?
Mo5 O5 1.687(4) . ?
Mo5 N15 2.174(5) . ?
Mo1 Mo2 2.5843(6) . ?
Mo1 O25 1.997(3) . ?
Mo1 O17 1.965(4) . ?
Mo1 O19 2.263(4) . ?
Mo1 O13 1.969(4) . ?
Mo1 O1 1.687(5) . ?
Mo1 N2 2.187(5) . ?
Mo6 O26 2.118(3) . ?
Mo6 O19 1.977(4) . ?
Mo6 O27 2.187(4) . ?
Mo6 O15 1.928(4) . ?
Mo6 O6 1.698(4) . ?
Mo6 N20 2.194(5) . ?
Mo12 Mo11 2.6029(6) . ?
Mo12 O26 2.068(3) . ?
Mo12 O28 1.989(4) . ?
Mo12 O27 1.992(4) . ?
Mo12 O12 1.690(4) . ?
Mo12 N24 2.159(5) . ?
Mo12 N21 2.208(5) . ?
Mo2 O21 2.100(4) . ?
Mo2 O17 1.974(3) . ?
Mo2 O13 1.924(4) . ?
Mo2 O23 2.190(4) . ?
Mo2 O2 1.691(4) . ?
Mo2 N9 2.210(5) . ?
Mo11 O25 2.070(3) . ?
Mo11 O28 1.986(4) . ?
Mo11 O27 1.977(4) . ?
Mo11 O11 1.695(4) . ?
Mo11 N5 2.199(5) . ?
Mo11 N3 2.159(5) . ?
Mo10 Mo9 2.5950(6) . ?
Mo10 O22 2.077(3) . ?
Mo10 O23 1.985(4) . ?
Mo10 O24 1.979(4) . ?
Mo10 O10 1.692(4) . ?
Mo10 N12 2.162(5) . ?
Mo10 N18 2.201(5) . ?
Mo9 O21 2.053(3) . ?
Mo9 O23 1.981(4) . ?
Mo9 O24 1.976(4) . ?
Mo9 O9 1.701(4) . ?
Mo9 N14 2.161(5) . ?
Mo9 N8 2.207(5) . ?
N11 N12 1.333(7) . ?
N11 N10 1.315(7) . ?
N15 N14 1.345(6) . ?
N15 C9 1.335(8) . ?
N6 N5 1.327(7) . ?
N6 C3 1.323(7) . ?
N20 N21 1.338(7) . ?
N20 N19 1.310(7) . ?
N5 N4 1.315(7) . ?
N23 N24 1.346(6) . ?
N23 N22 1.320(7) . ?
N14 N13 1.334(7) . ?
N24 C15 1.327(7) . ?
N21 C13 1.328(8) . ?
N3 N2 1.345(7) . ?
N3 C1 1.336(7) . ?
N2 N1 1.337(7) . ?
N12 C7 1.330(8) . ?
N9 N8 1.328(8) . ?
N9 C5 1.323(8) . ?
N8 N7 1.335(7) . ?
N17 N18 1.323(7) . ?
N17 N16 1.328(8) . ?
N18 C11 1.326(7) . ?
N19 C14 1.341(9) . ?
N10 C8 1.352(8) . ?
N13 C10 1.342(10) . ?
N22 H22 0.8800 . ?
N22 C16 1.339(9) . ?
N4 H4 0.8800 . ?
N4 C4 1.352(10) . ?
N16 H16 0.8800 . ?
N16 C12 1.337(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.333(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(11) . ?
N1 C2 1.375(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(10) . ?
N7 H7 0.8800 . ?
N7 C6 1.373(11) . ?
C7 H7A 0.9500 . ?
C7 C8 1.364(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.350(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.393(11) . ?
C10 H10 0.9500 . ?
C16 H16A 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C4 H4A 0.9500 . ?
C6 H6 0.9500 . ?
C2 H2 0.9500 . ?

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
O18 Mo4 Mo3 49.07(10) . . ?
O18 Mo4 O25 87.93(14) . . ?
O18 Mo4 O28 94.55(14) . . ?
O18 Mo4 N6 163.53(15) . . ?
O25 Mo4 Mo3 101.06(9) . . ?
O25 Mo4 O28 70.81(13) . . ?
O25 Mo4 N6 75.60(15) . . ?
O14 Mo4 Mo3 49.23(11) . . ?
O14 Mo4 O18 97.04(15) . . ?
O14 Mo4 O25 94.76(15) . . ?
O14 Mo4 O28 161.15(15) . . ?
O14 Mo4 N6 84.89(16) . . ?
O28 Mo4 Mo3 143.52(10) . . ?
O4 Mo4 Mo3 103.01(13) . . ?
O4 Mo4 O18 103.90(16) . . ?
O4 Mo4 O25 155.35(16) . . ?
O4 Mo4 O14 104.93(18) . . ?
O4 Mo4 O28 86.55(16) . . ?
O4 Mo4 N6 91.30(18) . . ?
N6 Mo4 Mo3 133.94(12) . . ?
N6 Mo4 O28 79.87(16) . . ?
O18 Mo3 Mo4 49.55(10) . . ?
O18 Mo3 O17 84.37(13) . . ?
O18 Mo3 O22 90.87(14) . . ?
O18 Mo3 N11 165.11(16) . . ?
O17 Mo3 Mo4 85.39(9) . . ?
O22 Mo3 Mo4 138.64(10) . . ?
O22 Mo3 O17 78.19(14) . . ?
O22 Mo3 N11 80.59(16) . . ?
O14 Mo3 Mo4 47.73(11) . . ?
O14 Mo3 O18 96.04(15) . . ?
O14 Mo3 O17 77.73(14) . . ?
O14 Mo3 O22 154.13(16) . . ?
O14 Mo3 N11 86.82(17) . . ?
O3 Mo3 Mo4 99.72(13) . . ?
O3 Mo3 O18 103.06(17) . . ?
O3 Mo3 O17 172.56(16) . . ?
O3 Mo3 O22 101.00(18) . . ?
O3 Mo3 O14 101.65(18) . . ?
O3 Mo3 N11 90.60(19) . . ?
N11 Mo3 Mo4 134.49(13) . . ?
N11 Mo3 O17 81.96(15) . . ?
O26 Mo7 Mo8 138.43(10) . . ?
O26 Mo7 O18 77.39(13) . . ?
O26 Mo7 N23 81.37(15) . . ?
O18 Mo7 Mo8 85.13(8) . . ?
O20 Mo7 Mo8 49.35(10) . . ?
O20 Mo7 O26 90.84(14) . . ?
O20 Mo7 O18 82.96(14) . . ?
O20 Mo7 N23 163.80(17) . . ?
O16 Mo7 Mo8 47.92(11) . . ?
O16 Mo7 O26 153.50(16) . . ?
O16 Mo7 O18 78.04(14) . . ?
O16 Mo7 O20 95.88(15) . . ?
O16 Mo7 N23 85.33(16) . . ?
O7 Mo7 Mo8 100.30(15) . . ?
O7 Mo7 O26 100.61(18) . . ?
O7 Mo7 O18 173.32(17) . . ?
O7 Mo7 O20 103.51(18) . . ?
O7 Mo7 O16 102.65(19) . . ?
O7 Mo7 N23 91.92(19) . . ?
N23 Mo7 Mo8 133.15(12) . . ?
N23 Mo7 O18 81.49(15) . . ?
O22 Mo8 Mo7 101.10(9) . . ?
O22 Mo8 O24 70.67(14) . . ?
O22 Mo8 N17 74.78(17) . . ?
O20 Mo8 Mo7 49.08(10) . . ?
O20 Mo8 O22 86.93(15) . . ?
O20 Mo8 O24 94.35(14) . . ?
O20 Mo8 N17 161.70(18) . . ?
O16 Mo8 Mo7 48.81(11) . . ?
O16 Mo8 O22 95.18(15) . . ?
O16 Mo8 O20 96.48(15) . . ?
O16 Mo8 O24 161.68(15) . . ?
O16 Mo8 N17 84.67(17) . . ?
O24 Mo8 Mo7 143.38(10) . . ?
O8 Mo8 Mo7 102.79(14) . . ?
O8 Mo8 O22 155.37(17) . . ?
O8 Mo8 O20 104.33(18) . . ?
O8 Mo8 O16 105.00(19) . . ?
O8 Mo8 O24 86.48(18) . . ?
O8 Mo8 N17 92.9(2) . . ?
N17 Mo8 Mo7 133.20(13) . . ?
N17 Mo8 O24 80.45(17) . . ?
O21 Mo5 Mo6 138.95(10) . . ?
O21 Mo5 O20 77.86(13) . . ?
O21 Mo5 N15 81.12(16) . . ?
O20 Mo5 Mo6 86.25(9) . . ?
O19 Mo5 Mo6 49.36(10) . . ?
O19 Mo5 O21 90.98(14) . . ?
O19 Mo5 O20 83.44(13) . . ?
O19 Mo5 N15 161.84(16) . . ?
O15 Mo5 Mo6 47.93(11) . . ?
O15 Mo5 O21 154.92(16) . . ?
O15 Mo5 O20 79.01(14) . . ?
O15 Mo5 O19 95.90(15) . . ?
O15 Mo5 N15 85.07(17) . . ?
O5 Mo5 Mo6 99.65(13) . . ?
O5 Mo5 O21 99.86(17) . . ?
O5 Mo5 O20 172.87(16) . . ?
O5 Mo5 O19 103.42(17) . . ?
O5 Mo5 O15 101.92(18) . . ?
O5 Mo5 N15 94.08(18) . . ?
N15 Mo5 Mo6 132.74(13) . . ?
N15 Mo5 O20 78.93(15) . . ?
O25 Mo1 Mo2 138.61(10) . . ?
O25 Mo1 O19 77.56(14) . . ?
O25 Mo1 N2 81.02(16) . . ?
O17 Mo1 Mo2 49.16(10) . . ?
O17 Mo1 O25 90.95(14) . . ?
O17 Mo1 O19 84.27(14) . . ?
O17 Mo1 O13 95.52(15) . . ?
O17 Mo1 N2 162.91(17) . . ?
O19 Mo1 Mo2 86.58(9) . . ?
O13 Mo1 Mo2 47.65(11) . . ?
O13 Mo1 O25 155.01(16) . . ?
O13 Mo1 O19 79.11(15) . . ?
O13 Mo1 N2 85.99(17) . . ?
O1 Mo1 Mo2 100.35(15) . . ?
O1 Mo1 O25 99.87(18) . . ?
O1 Mo1 O17 103.90(18) . . ?
O1 Mo1 O19 171.55(18) . . ?
O1 Mo1 O13 101.93(19) . . ?
O1 Mo1 N2 92.4(2) . . ?
N2 Mo1 Mo2 133.44(12) . . ?
N2 Mo1 O19 79.29(16) . . ?
O26 Mo6 Mo5 99.86(9) . . ?
O26 Mo6 O27 70.94(14) . . ?
O26 Mo6 N20 76.12(16) . . ?
O19 Mo6 Mo5 48.83(10) . . ?
O19 Mo6 O26 86.71(14) . . ?
O19 Mo6 O27 95.83(14) . . ?
O19 Mo6 N20 162.83(17) . . ?
O27 Mo6 Mo5 144.53(10) . . ?
O27 Mo6 N20 78.93(17) . . ?
O15 Mo6 Mo5 48.93(11) . . ?
O15 Mo6 O26 93.79(15) . . ?
O15 Mo6 O19 96.35(15) . . ?
O15 Mo6 O27 159.84(16) . . ?
O15 Mo6 N20 84.75(18) . . ?
O6 Mo6 Mo5 101.51(14) . . ?
O6 Mo6 O26 158.08(17) . . ?
O6 Mo6 O19 103.81(18) . . ?
O6 Mo6 O27 88.68(18) . . ?
O6 Mo6 O15 103.89(19) . . ?
O6 Mo6 N20 92.5(2) . . ?
N20 Mo6 Mo5 133.49(14) . . ?
O26 Mo12 Mo11 97.28(10) . . ?
O26 Mo12 N24 80.95(15) . . ?
O26 Mo12 N21 75.56(15) . . ?
O28 Mo12 Mo11 49.06(11) . . ?
O28 Mo12 O26 94.82(14) . . ?
O28 Mo12 O27 94.55(16) . . ?
O28 Mo12 N24 83.43(17) . . ?
O28 Mo12 N21 170.38(16) . . ?
O27 Mo12 Mo11 48.78(12) . . ?
O27 Mo12 O26 75.93(14) . . ?
O27 Mo12 N24 156.56(15) . . ?
O27 Mo12 N21 82.87(17) . . ?
O12 Mo12 Mo11 102.90(16) . . ?
O12 Mo12 O26 158.42(19) . . ?
O12 Mo12 O28 104.11(19) . . ?
O12 Mo12 O27 112.14(18) . . ?
O12 Mo12 N24 90.89(18) . . ?
O12 Mo12 N21 85.4(2) . . ?
N24 Mo12 Mo11 132.33(13) . . ?
N24 Mo12 N21 95.22(18) . . ?
N21 Mo12 Mo11 130.79(13) . . ?
O21 Mo2 Mo1 99.86(9) . . ?
O21 Mo2 O23 70.63(14) . . ?
O21 Mo2 N9 76.32(17) . . ?
O17 Mo2 Mo1 48.84(10) . . ?
O17 Mo2 O21 87.65(14) . . ?
O17 Mo2 O23 94.62(14) . . ?
O17 Mo2 N9 163.96(18) . . ?
O13 Mo2 Mo1 49.17(11) . . ?
O13 Mo2 O21 93.21(16) . . ?
O13 Mo2 O17 96.69(15) . . ?
O13 Mo2 O23 159.86(16) . . ?
O13 Mo2 N9 85.01(18) . . ?
O23 Mo2 Mo1 143.25(10) . . ?
O23 Mo2 N9 79.62(17) . . ?
O2 Mo2 Mo1 103.33(15) . . ?
O2 Mo2 O21 156.39(18) . . ?
O2 Mo2 O17 104.28(17) . . ?
O2 Mo2 O13 105.27(19) . . ?
O2 Mo2 O23 87.92(18) . . ?
O2 Mo2 N9 90.5(2) . . ?
N9 Mo2 Mo1 134.05(14) . . ?
O25 Mo11 Mo12 98.09(10) . . ?
O25 Mo11 N5 75.72(16) . . ?
O25 Mo11 N3 80.17(16) . . ?
O28 Mo11 Mo12 49.13(11) . . ?
O28 Mo11 O25 75.97(14) . . ?
O28 Mo11 N5 82.19(17) . . ?
O28 Mo11 N3 155.69(16) . . ?
O27 Mo11 Mo12 49.27(11) . . ?
O27 Mo11 O25 95.77(14) . . ?
O27 Mo11 O28 95.09(16) . . ?
O27 Mo11 N5 171.44(16) . . ?
O27 Mo11 N3 82.68(17) . . ?
O11 Mo11 Mo12 102.85(17) . . ?
O11 Mo11 O25 157.2(2) . . ?
O11 Mo11 O28 111.46(19) . . ?
O11 Mo11 O27 104.74(19) . . ?
O11 Mo11 N5 83.8(2) . . ?
O11 Mo11 N3 92.4(2) . . ?
N5 Mo11 Mo12 130.23(13) . . ?
N3 Mo11 Mo12 131.73(13) . . ?
N3 Mo11 N5 96.45(18) . . ?
O22 Mo10 Mo9 97.51(10) . . ?
O22 Mo10 N12 80.07(15) . . ?
O22 Mo10 N18 75.54(16) . . ?
O23 Mo10 Mo9 49.08(11) . . ?
O23 Mo10 O22 94.18(15) . . ?
O23 Mo10 N12 84.31(17) . . ?
O23 Mo10 N18 169.71(16) . . ?
O24 Mo10 Mo9 48.94(11) . . ?
O24 Mo10 O22 75.82(14) . . ?
O24 Mo10 O23 94.37(16) . . ?
O24 Mo10 N12 155.70(16) . . ?
O24 Mo10 N18 83.18(17) . . ?
O10 Mo10 Mo9 102.44(15) . . ?
O10 Mo10 O22 158.54(19) . . ?
O10 Mo10 O23 104.81(19) . . ?
O10 Mo10 O24 111.90(19) . . ?
O10 Mo10 N12 91.8(2) . . ?
O10 Mo10 N18 85.3(2) . . ?
N12 Mo10 Mo9 133.23(13) . . ?
N12 Mo10 N18 93.80(18) . . ?
N18 Mo10 Mo9 131.20(13) . . ?
O21 Mo9 Mo10 99.02(10) . . ?
O21 Mo9 N14 80.62(16) . . ?
O21 Mo9 N8 75.93(16) . . ?
O23 Mo9 Mo10 49.19(11) . . ?
O23 Mo9 O21 75.88(15) . . ?
O23 Mo9 N14 155.80(16) . . ?
O23 Mo9 N8 82.43(18) . . ?
O24 Mo9 Mo10 49.05(11) . . ?
O24 Mo9 O21 96.18(14) . . ?
O24 Mo9 O23 94.58(16) . . ?
O24 Mo9 N14 82.17(17) . . ?
O24 Mo9 N8 172.02(16) . . ?
O9 Mo9 Mo10 101.32(15) . . ?
O9 Mo9 O21 157.60(19) . . ?
O9 Mo9 O23 111.08(19) . . ?
O9 Mo9 O24 104.20(19) . . ?
O9 Mo9 N14 92.90(19) . . ?
O9 Mo9 N8 83.8(2) . . ?
N14 Mo9 Mo10 131.09(13) . . ?
N14 Mo9 N8 97.51(19) . . ?
N8 Mo9 Mo10 130.19(14) . . ?
Mo7 O26 Mo6 124.61(17) . . ?
Mo7 O26 Mo12 131.49(17) . . ?
Mo12 O26 Mo6 103.32(15) . . ?
Mo4 O18 Mo7 145.21(17) . . ?
Mo3 O18 Mo4 81.39(13) . . ?
Mo3 O18 Mo7 133.27(16) . . ?
Mo5 O21 Mo2 124.52(18) . . ?
Mo5 O21 Mo9 131.36(19) . . ?
Mo9 O21 Mo2 103.91(15) . . ?
Mo1 O25 Mo4 124.02(17) . . ?
Mo1 O25 Mo11 131.66(17) . . ?
Mo11 O25 Mo4 103.96(15) . . ?
Mo1 O17 Mo3 133.19(17) . . ?
Mo1 O17 Mo2 82.00(13) . . ?
Mo2 O17 Mo3 144.56(18) . . ?
Mo3 O22 Mo8 124.36(18) . . ?
Mo3 O22 Mo10 132.02(19) . . ?
Mo10 O22 Mo8 103.24(15) . . ?
Mo7 O20 Mo8 81.57(13) . . ?
Mo7 O20 Mo5 132.28(17) . . ?
Mo8 O20 Mo5 145.61(17) . . ?
Mo5 O19 Mo1 132.77(17) . . ?
Mo5 O19 Mo6 81.81(14) . . ?
Mo6 O19 Mo1 144.86(18) . . ?
Mo2 O13 Mo1 83.18(14) . . ?
Mo4 O14 Mo3 83.04(15) . . ?
Mo12 O28 Mo4 133.79(18) . . ?
Mo11 O28 Mo4 102.84(16) . . ?
Mo11 O28 Mo12 81.81(14) . . ?
Mo12 O27 Mo6 103.48(17) . . ?
Mo11 O27 Mo6 132.96(18) . . ?
Mo11 O27 Mo12 81.95(14) . . ?
Mo8 O16 Mo7 83.27(15) . . ?
Mo10 O23 Mo2 135.32(18) . . ?
Mo9 O23 Mo2 103.16(16) . . ?
Mo9 O23 Mo10 81.74(15) . . ?
Mo6 O15 Mo5 83.14(16) . . ?
Mo10 O24 Mo8 103.44(15) . . ?
Mo9 O24 Mo8 133.92(18) . . ?
Mo9 O24 Mo10 82.01(15) . . ?
N12 N11 Mo3 122.1(4) . . ?
N10 N11 Mo3 127.0(4) . . ?
N10 N11 N12 109.6(5) . . ?
N14 N15 Mo5 121.9(4) . . ?
C9 N15 Mo5 130.5(4) . . ?
C9 N15 N14 107.3(5) . . ?
N5 N6 Mo4 116.1(3) . . ?
C3 N6 Mo4 134.9(4) . . ?
C3 N6 N5 108.7(5) . . ?
N21 N20 Mo6 117.3(4) . . ?
N19 N20 Mo6 131.8(4) . . ?
N19 N20 N21 110.8(5) . . ?
N6 N5 Mo11 116.7(3) . . ?
N4 N5 Mo11 132.0(4) . . ?
N4 N5 N6 110.9(5) . . ?
N24 N23 Mo7 122.6(3) . . ?
N22 N23 Mo7 127.0(4) . . ?
N22 N23 N24 109.8(4) . . ?
N15 N14 Mo9 121.7(3) . . ?
N13 N14 Mo9 124.9(4) . . ?
N13 N14 N15 110.9(5) . . ?
N23 N24 Mo12 121.8(3) . . ?
C15 N24 Mo12 129.4(4) . . ?
C15 N24 N23 108.1(5) . . ?
N20 N21 Mo12 114.9(3) . . ?
C13 N21 Mo12 137.4(5) . . ?
C13 N21 N20 107.6(5) . . ?
N2 N3 Mo11 122.3(3) . . ?
C1 N3 Mo11 125.8(4) . . ?
C1 N3 N2 109.1(5) . . ?
N3 N2 Mo1 121.3(3) . . ?
N1 N2 Mo1 128.6(5) . . ?
N1 N2 N3 109.7(5) . . ?
N11 N12 Mo10 121.9(3) . . ?
C7 N12 Mo10 128.7(4) . . ?
C7 N12 N11 108.4(5) . . ?
N8 N9 Mo2 115.7(4) . . ?
C5 N9 Mo2 134.4(5) . . ?
C5 N9 N8 109.9(5) . . ?
N9 N8 Mo9 116.4(3) . . ?
N9 N8 N7 108.8(5) . . ?
N7 N8 Mo9 134.5(5) . . ?
N18 N17 Mo8 117.3(4) . . ?
N18 N17 N16 109.7(5) . . ?
N16 N17 Mo8 132.9(4) . . ?
N17 N18 Mo10 115.7(3) . . ?
N17 N18 C11 109.0(5) . . ?
C11 N18 Mo10 135.3(5) . . ?
N20 N19 C14 107.3(6) . . ?
N11 N10 C8 107.3(5) . . ?
N14 N13 C10 105.2(5) . . ?
N23 N22 H22 126.7 . . ?
N23 N22 C16 106.6(5) . . ?
C16 N22 H22 126.7 . . ?
N5 N4 H4 127.1 . . ?
N5 N4 C4 105.7(6) . . ?
C4 N4 H4 127.1 . . ?
N17 N16 H16 127.0 . . ?
N17 N16 C12 106.0(6) . . ?
C12 N16 H16 127.0 . . ?
N6 C3 H3 127.1 . . ?
N6 C3 C4 105.9(6) . . ?
C4 C3 H3 127.1 . . ?
N3 C1 H1 127.0 . . ?
C2 C1 N3 105.9(6) . . ?
C2 C1 H1 127.0 . . ?
N15 C9 H9 126.7 . . ?
N15 C9 C10 106.7(6) . . ?
C10 C9 H9 126.7 . . ?
N18 C11 H11 127.1 . . ?
N18 C11 C12 105.9(6) . . ?
C12 C11 H11 127.1 . . ?
N2 N1 C2 104.3(7) . . ?
N24 C15 H15 126.8 . . ?
N24 C15 C16 106.4(6) . . ?
C16 C15 H15 126.8 . . ?
N8 N7 H7 126.9 . . ?
N8 N7 C6 106.2(6) . . ?
C6 N7 H7 126.9 . . ?
N12 C7 H7A 126.6 . . ?
N12 C7 C8 106.9(6) . . ?
C8 C7 H7A 126.6 . . ?
N9 C5 H5 126.6 . . ?
N9 C5 C6 106.8(7) . . ?
C6 C5 H5 126.6 . . ?
N16 C12 C11 109.5(5) . . ?
N16 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
N21 C13 H13 126.6 . . ?
N21 C13 C14 106.8(6) . . ?
C14 C13 H13 126.6 . . ?
N13 C10 C9 109.9(6) . . ?
N13 C10 H10 125.0 . . ?
C9 C10 H10 125.0 . . ?
N22 C16 C15 109.1(5) . . ?
N22 C16 H16A 125.4 . . ?
C15 C16 H16A 125.4 . . ?
N19 C14 C13 107.5(6) . . ?
N19 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
N10 C8 C7 107.8(6) . . ?
N10 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
N4 C4 C3 108.8(6) . . ?
N4 C4 H4A 125.6 . . ?
C3 C4 H4A 125.6 . . ?
N7 C6 H6 125.8 . . ?
C5 C6 N7 108.4(6) . . ?
C5 C6 H6 125.8 . . ?
C1 C2 N1 111.0(6) . . ?
C1 C2 H2 124.5 . . ?
N1 C2 H2 124.5 . . ?

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
Mo4 N6 N5 Mo11 -0.2(5) . . . . ?
Mo4 N6 N5 N4 173.5(4) . . . . ?
Mo4 N6 C3 C4 -172.5(5) . . . . ?
Mo3 N11 N12 Mo10 21.6(6) . . . . ?
Mo3 N11 N12 C7 -168.8(4) . . . . ?
Mo3 N11 N10 C8 167.9(5) . . . . ?
Mo7 N23 N24 Mo12 -16.1(6) . . . . ?
Mo7 N23 N24 C15 173.1(4) . . . . ?
Mo7 N23 N22 C16 -171.7(5) . . . . ?
Mo8 N17 N18 Mo10 0.8(5) . . . . ?
Mo8 N17 N18 C11 178.7(4) . . . . ?
Mo8 N17 N16 C12 -178.8(4) . . . . ?
Mo5 N15 N14 Mo9 22.2(5) . . . . ?
Mo5 N15 N14 N13 -175.0(4) . . . . ?
Mo5 N15 C9 C10 173.9(4) . . . . ?
Mo1 N2 N1 C2 -174.6(5) . . . . ?
Mo6 N20 N21 Mo12 6.2(5) . . . . ?
Mo6 N20 N21 C13 -176.3(4) . . . . ?
Mo6 N20 N19 C14 175.6(5) . . . . ?
Mo12 N24 C15 C16 -171.6(5) . . . . ?
Mo12 N21 C13 C14 176.6(5) . . . . ?
Mo2 N9 N8 Mo9 -2.9(5) . . . . ?
Mo2 N9 N8 N7 -177.6(4) . . . . ?
Mo2 N9 C5 C6 177.1(5) . . . . ?
Mo11 N5 N4 C4 173.6(5) . . . . ?
Mo11 N3 N2 Mo1 -23.2(6) . . . . ?
Mo11 N3 N2 N1 162.9(5) . . . . ?
Mo11 N3 C1 C2 -161.4(5) . . . . ?
Mo10 N12 C7 C8 169.3(5) . . . . ?
Mo10 N18 C11 C12 177.5(4) . . . . ?
Mo9 N14 N13 C10 163.2(4) . . . . ?
Mo9 N8 N7 C6 -173.8(5) . . . . ?
N11 N12 C7 C8 0.7(7) . . . . ?
N11 N10 C8 C7 -0.2(8) . . . . ?
N15 N14 N13 C10 1.1(6) . . . . ?
N15 C9 C10 N13 0.0(7) . . . . ?
N6 N5 N4 C4 1.1(7) . . . . ?
N6 C3 C4 N4 -0.4(8) . . . . ?
N20 N21 C13 C14 -0.1(7) . . . . ?
N20 N19 C14 C13 0.2(8) . . . . ?
N5 N6 C3 C4 1.1(7) . . . . ?
N5 N4 C4 C3 -0.4(8) . . . . ?
N23 N24 C15 C16 -1.8(7) . . . . ?
N23 N22 C16 C15 -0.7(8) . . . . ?
N14 N15 C9 C10 0.6(6) . . . . ?
N14 N13 C10 C9 -0.7(7) . . . . ?
N24 N23 N22 C16 -0.4(7) . . . . ?
N24 C15 C16 N22 1.5(8) . . . . ?
N21 N20 N19 C14 -0.2(7) . . . . ?
N21 C13 C14 N19 0.0(8) . . . . ?
N3 N2 N1 C2 -1.3(9) . . . . ?
N3 C1 C2 N1 -0.4(10) . . . . ?
N2 N3 C1 C2 -0.4(8) . . . . ?
N2 N1 C2 C1 1.0(10) . . . . ?
N12 N11 N10 C8 0.6(7) . . . . ?
N12 C7 C8 N10 -0.3(8) . . . . ?
N9 N8 N7 C6 -0.4(8) . . . . ?
N9 C5 C6 N7 0.8(9) . . . . ?
N8 N9 C5 C6 -1.1(8) . . . . ?
N8 N7 C6 C5 -0.2(9) . . . . ?
N17 N18 C11 C12 0.1(7) . . . . ?
N17 N16 C12 C11 1.1(7) . . . . ?
N18 N17 N16 C12 -1.0(7) . . . . ?
N18 C11 C12 N16 -0.8(7) . . . . ?
N19 N20 N21 Mo12 -177.3(4) . . . . ?
N19 N20 N21 C13 0.2(7) . . . . ?
N10 N11 N12 Mo10 -170.4(4) . . . . ?
N10 N11 N12 C7 -0.8(7) . . . . ?
N22 N23 N24 Mo12 172.2(4) . . . . ?
N22 N23 N24 C15 1.4(7) . . . . ?
N16 N17 N18 Mo10 -177.4(4) . . . . ?
N16 N17 N18 C11 0.5(6) . . . . ?
C3 N6 N5 Mo11 -175.2(4) . . . . ?
C3 N6 N5 N4 -1.4(7) . . . . ?
C1 N3 N2 Mo1 175.0(4) . . . . ?
C1 N3 N2 N1 1.1(7) . . . . ?
C9 N15 N14 Mo9 -163.8(4) . . . . ?
C9 N15 N14 N13 -1.1(6) . . . . ?
C5 N9 N8 Mo9 175.7(4) . . . . ?
C5 N9 N8 N7 1.0(7) . . . . ?

_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 -0.152 -0.321 -0.070 2160.9 946.9 '88 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 2.989
_oxdiff_exptl_absorpt_empirical_full_min 0.590
####################################################################### 
# 
# 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_7272_auto_reduction_1
_database_code_depnum_ccdc_archive 'CCDC 2077617'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_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 H20 Mo12 N24 O28'
_chemical_formula_sum            'C16 H20 Mo12 N24 O28'
_chemical_formula_weight         2147.84
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.8003(2)
_cell_length_b                   20.8003(2)
_cell_length_c                   26.7130(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11557.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10554
_cell_measurement_temperature    99.9(8)
_cell_measurement_theta_max      78.9700
_cell_measurement_theta_min      4.4380
_shelx_estimated_absorpt_T_max   0.414
_shelx_estimated_absorpt_T_min   0.100
_exptl_absorpt_coefficient_mu    10.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31521
_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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20237
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.497
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         2.692
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -73.00   0.50    1.20    --  -41.49-121.00 -94.00   80
  2  ω      0.00  53.00   0.50    1.20    --   41.49 -47.00 133.00  106
  3  ω    -34.00  -8.00   0.50    1.20    --   41.49 -47.00 133.00   52
  4  ω    -85.00 -60.00   0.50    5.00    --  -98.00  75.00 105.00   50
  5  ω     95.00 163.00   0.50    5.00    --  119.50  47.00 -77.00  136
  6  ω    123.00 164.00   0.50    5.00    --  119.50 153.00 147.00   82
  7  ω     93.00 121.00   0.50    5.00    --  119.50 153.00 147.00   56
  8  ω    -30.00  18.00   0.50    1.20    --   41.49 -19.00-120.00   96
  9  ω     83.00 123.00   0.50    1.20    --   41.49 178.00  90.00   80
 10  ω    -52.00 -27.00   0.50    5.00    --  -98.00  47.00 -77.00   50
 11  ω   -147.00-122.00   0.50    5.00    --  -98.00 -47.00 133.00   50
 12  ω     50.00 109.00   0.50    5.00    --  119.50-111.00 -30.00  118
 13  ω    143.00 175.00   0.50    5.00    --  119.50  61.00  90.00   64
 14  ω     66.00  93.00   0.50    5.00    --  119.50 -77.00 -90.00   54
 15  ω    101.00 147.00   0.50    5.00    --  119.50 111.00-180.00   92
 16  ω     41.00  75.00   0.50    5.00    --  119.50-111.00  90.00   68
 17  ω     75.00 104.00   0.50    5.00    --  119.50 -94.00 -30.00   58
 18  ω     45.00  85.00   0.50    5.00    --  119.50 -94.00-150.00   80
 19  ω     94.00 123.00   0.50    5.00    --  119.50  61.00  90.00   58
 20  ω     77.00 104.00   0.50    5.00    --  119.50 -77.00 -60.00   54
 21  ω     43.00  94.00   0.50    5.00    --  119.50-111.00-150.00  102
 22  ω     44.00  70.00   0.50    5.00    --  119.50 -94.00 -30.00   52
 23  ω     53.00  94.00   0.50    5.00    --  119.50 -77.00 120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0380394000
_diffrn_orient_matrix_UB_12      0.0458114000
_diffrn_orient_matrix_UB_13      -0.0343853000
_diffrn_orient_matrix_UB_21      0.0200218000
_diffrn_orient_matrix_UB_22      0.0400354000
_diffrn_orient_matrix_UB_23      0.0458972000
_diffrn_orient_matrix_UB_31      0.0602792000
_diffrn_orient_matrix_UB_32      -0.0422167000
_diffrn_orient_matrix_UB_33      0.0063657000
_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                4200
_reflns_number_total             5123
_reflns_odcompleteness_completeness 94.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+30.1857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1312
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C4(H4), C3(H3a)
;
_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 0.48214(2) 0.87373(2) 0.60145(2) 0.04674(14) Uani 1 1 d . . . . .
Mo1 Mo 0.49807(2) 0.87203(2) 0.69692(2) 0.04934(15) Uani 1 1 d . . . . .
Mo3 Mo 0.47964(2) 0.80902(2) 0.47254(2) 0.05242(15) Uani 1 1 d . . . . .
O3 O 0.44853(16) 0.81507(17) 0.65281(13) 0.0469(8) Uani 1 1 d . . . . .
O5 O 0.45283(17) 0.81541(16) 0.54669(13) 0.0469(8) Uani 1 1 d . . . . .
O6 O 0.56592(19) 0.77312(17) 0.48612(15) 0.0549(9) Uani 1 1 d . . . . .
O2 O 0.54549(19) 0.91541(18) 0.64497(14) 0.0524(8) Uani 1 1 d . . . . .
O4 O 0.4243(2) 0.93063(18) 0.59835(15) 0.0584(10) Uani 1 1 d . . . . .
O7 O 0.4808(2) 0.8271(2) 0.41080(17) 0.0674(11) Uani 1 1 d . . . . .
O1 O 0.4441(2) 0.9273(2) 0.71693(16) 0.0612(10) Uani 1 1 d . . . . .
N1 N 0.5368(2) 0.9152(2) 0.54017(18) 0.0526(10) Uani 1 1 d . . . . .
N2 N 0.5261(2) 0.8985(2) 0.49175(19) 0.0562(11) Uani 1 1 d . . . . .
N4 N 0.3386(2) 0.8217(2) 0.50166(19) 0.0600(12) Uani 1 1 d . . . . .
N5 N 0.3805(3) 0.8471(2) 0.46966(19) 0.0612(12) Uani 1 1 d . . . . .
N3 N 0.5599(3) 0.9360(3) 0.4622(2) 0.0686(14) Uani 1 1 d . . . . .
N6 N 0.3524(3) 0.8883(3) 0.4383(2) 0.0806(17) Uani 1 1 d . . . . .
C2 C 0.5771(3) 0.9651(3) 0.5398(2) 0.0597(14) Uani 1 1 d . . . . .
H2 H 0.592623 0.987444 0.568317 0.072 Uiso 1 1 calc R U . . .
C1 C 0.5916(3) 0.9781(3) 0.4923(3) 0.0694(17) Uani 1 1 d . . . . .
H1 H 0.619517 1.011371 0.481203 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2815(3) 0.8456(4) 0.4919(3) 0.0732(18) Uani 1 1 d . . . . .
H4 H 0.242261 0.835511 0.508333 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2901(4) 0.8881(4) 0.4534(3) 0.096(3) Uani 1 1 d . . . . .
H3A H 0.257132 0.913854 0.439136 0.115 Uiso 1 1 calc R U . . .
H3 H 0.567(4) 0.932(4) 0.424(4) 0.11(3) Uiso 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
Mo2 Mo1 2.5718(6) . ?
Mo2 O3 2.291(4) 15_566 ?
Mo2 O3 1.965(4) . ?
Mo2 O5 1.996(3) . ?
Mo2 O2 1.959(4) . ?
Mo2 O4 1.689(4) . ?
Mo2 N1 2.172(5) . ?
Mo1 O3 1.963(4) . ?
Mo1 O5 2.101(4) 15_566 ?
Mo1 O6 2.181(4) 12_767 ?
Mo1 O2 1.927(4) . ?
Mo1 O1 1.692(4) . ?
Mo1 N4 2.215(5) 15_566 ?
Mo3 Mo3 2.5972(9) 6_564 ?
Mo3 O5 2.062(4) . ?
Mo3 O6 1.987(4) 6_564 ?
Mo3 O6 1.977(4) . ?
Mo3 O7 1.692(4) . ?
Mo3 N2 2.158(5) . ?
Mo3 N5 2.211(5) . ?
N1 N2 1.358(7) . ?
N1 C2 1.334(7) . ?
N2 N3 1.314(7) . ?
N4 N5 1.330(8) . ?
N4 C4 1.312(8) . ?
N5 N6 1.332(7) . ?
N3 C1 1.359(9) . ?
N3 H3 1.04(10) . ?
N6 C3 1.355(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.332(9) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.369(12) . ?
C3 H3A 0.9500 . ?

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 Mo2 Mo1 49.07(10) . . ?
O3 Mo2 Mo1 86.75(9) 15_566 . ?
O3 Mo2 O3 83.98(17) . 15_566 ?
O3 Mo2 O5 91.48(15) . . ?
O3 Mo2 N1 163.61(15) . . ?
O5 Mo2 Mo1 139.28(10) . . ?
O5 Mo2 O3 78.16(14) . 15_566 ?
O5 Mo2 N1 81.30(16) . . ?
O2 Mo2 Mo1 48.03(11) . . ?
O2 Mo2 O3 95.73(15) . . ?
O2 Mo2 O3 79.24(14) . 15_566 ?
O2 Mo2 O5 155.39(15) . . ?
O2 Mo2 N1 85.38(17) . . ?
O4 Mo2 Mo1 98.62(14) . . ?
O4 Mo2 O3 102.49(17) . . ?
O4 Mo2 O3 173.35(16) . 15_566 ?
O4 Mo2 O5 99.94(18) . . ?
O4 Mo2 O2 101.40(18) . . ?
O4 Mo2 N1 93.28(18) . . ?
N1 Mo2 Mo1 133.28(13) . . ?
N1 Mo2 O3 80.16(15) . 15_566 ?
O3 Mo1 Mo2 49.12(11) . . ?
O3 Mo1 O5 87.22(14) . 15_566 ?
O3 Mo1 O6 93.62(15) . 12_767 ?
O3 Mo1 N4 163.45(17) . 15_566 ?
O5 Mo1 Mo2 100.18(10) 15_566 . ?
O5 Mo1 O6 70.82(14) 15_566 12_767 ?
O5 Mo1 N4 76.27(16) 15_566 15_566 ?
O6 Mo1 Mo2 142.62(11) 12_767 . ?
O6 Mo1 N4 80.16(17) 12_767 15_566 ?
O2 Mo1 Mo2 49.11(11) . . ?
O2 Mo1 O3 96.84(15) . . ?
O2 Mo1 O5 93.68(15) . 15_566 ?
O2 Mo1 O6 160.86(15) . 12_767 ?
O2 Mo1 N4 85.37(18) . 15_566 ?
O1 Mo1 Mo2 102.62(15) . . ?
O1 Mo1 O3 104.56(17) . . ?
O1 Mo1 O5 156.81(18) . 15_566 ?
O1 Mo1 O6 88.29(18) . 12_767 ?
O1 Mo1 O2 104.42(19) . . ?
O1 Mo1 N4 90.7(2) . 15_566 ?
N4 Mo1 Mo2 134.34(14) 15_566 . ?
O5 Mo3 Mo3 98.58(10) . 6_564 ?
O5 Mo3 N2 80.62(16) . . ?
O5 Mo3 N5 75.99(16) . . ?
O6 Mo3 Mo3 48.91(11) 6_564 6_564 ?
O6 Mo3 Mo3 49.23(11) . 6_564 ?
O6 Mo3 O5 75.59(15) 6_564 . ?
O6 Mo3 O5 95.37(16) . . ?
O6 Mo3 O6 94.28(16) . 6_564 ?
O6 Mo3 N2 82.85(17) . . ?
O6 Mo3 N2 155.67(18) 6_564 . ?
O6 Mo3 N5 171.28(18) . . ?
O6 Mo3 N5 82.50(18) 6_564 . ?
O7 Mo3 Mo3 101.90(15) . 6_564 ?
O7 Mo3 O5 157.77(18) . . ?
O7 Mo3 O6 104.5(2) . . ?
O7 Mo3 O6 112.1(2) . 6_564 ?
O7 Mo3 N2 91.9(2) . . ?
O7 Mo3 N5 84.2(2) . . ?
N2 Mo3 Mo3 131.98(13) . 6_564 ?
N2 Mo3 N5 96.72(19) . . ?
N5 Mo3 Mo3 130.02(14) . 6_564 ?
Mo2 O3 Mo2 131.79(17) . 12_767 ?
Mo1 O3 Mo2 145.97(19) . 12_767 ?
Mo1 O3 Mo2 81.81(14) . . ?
Mo2 O5 Mo1 124.88(18) . 12_767 ?
Mo2 O5 Mo3 131.36(18) . . ?
Mo3 O5 Mo1 103.62(15) . 12_767 ?
Mo3 O6 Mo1 135.4(2) . 15_566 ?
Mo3 O6 Mo1 103.36(17) 6_564 15_566 ?
Mo3 O6 Mo3 81.86(15) . 6_564 ?
Mo1 O2 Mo2 82.86(15) . . ?
N2 N1 Mo2 122.0(3) . . ?
C2 N1 Mo2 130.1(4) . . ?
C2 N1 N2 107.1(5) . . ?
N1 N2 Mo3 121.4(3) . . ?
N3 N2 Mo3 127.5(4) . . ?
N3 N2 N1 109.4(5) . . ?
N5 N4 Mo1 115.5(3) . 12_767 ?
C4 N4 Mo1 136.0(5) . 12_767 ?
C4 N4 N5 108.4(5) . . ?
N4 N5 Mo3 116.5(3) . . ?
N4 N5 N6 111.8(5) . . ?
N6 N5 Mo3 131.4(5) . . ?
N2 N3 C1 106.8(6) . . ?
N2 N3 H3 129(5) . . ?
C1 N3 H3 124(5) . . ?
N5 N6 C3 103.4(6) . . ?
N1 C2 H2 126.0 . . ?
C1 C2 N1 108.0(6) . . ?
C1 C2 H2 126.0 . . ?
N3 C1 H1 125.6 . . ?
C2 C1 N3 108.7(6) . . ?
C2 C1 H1 125.6 . . ?
N4 C4 H4 127.0 . . ?
N4 C4 C3 105.9(7) . . ?
C3 C4 H4 127.0 . . ?
N6 C3 C4 110.5(7) . . ?
N6 C3 H3A 124.8 . . ?
C4 C3 H3A 124.8 . . ?

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 N1 N2 Mo3 -21.4(5) . . . . ?
Mo2 N1 N2 N3 172.5(4) . . . . ?
Mo2 N1 C2 C1 -171.1(4) . . . . ?
Mo1 N4 N5 Mo3 1.8(5) 12_767 . . . ?
Mo1 N4 N5 N6 176.6(4) 12_767 . . . ?
Mo1 N4 C4 C3 -176.8(6) 12_767 . . . ?
Mo3 N2 N3 C1 -166.3(4) . . . . ?
Mo3 N5 N6 C3 175.0(5) . . . . ?
N1 N2 N3 C1 -1.2(7) . . . . ?
N1 C2 C1 N3 0.2(8) . . . . ?
N2 N1 C2 C1 -0.9(7) . . . . ?
N2 N3 C1 C2 0.6(8) . . . . ?
N4 N5 N6 C3 1.1(8) . . . . ?
N4 C4 C3 N6 2.2(10) . . . . ?
N5 N4 C4 C3 -1.5(8) . . . . ?
N5 N6 C3 C4 -2.0(9) . . . . ?
C2 N1 N2 Mo3 167.5(4) . . . . ?
C2 N1 N2 N3 1.4(6) . . . . ?
C4 N4 N5 Mo3 -174.6(4) . . . . ?
C4 N4 N5 N6 0.2(7) . . . . ?

_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 -0.865 -0.859 -0.432 7370.6 4014.4 '368 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 2.326
_oxdiff_exptl_absorpt_empirical_full_min 0.534
####################################################################### 
# 
# 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_2130
_database_code_depnum_ccdc_archive 'CCDC 2077618'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_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 H20 Mo12 N24 O28, C8 H12 Mo4 N12 O10'
_chemical_formula_sum            'C24 H32 Mo16 N36 O38'
_chemical_formula_weight         2967.89
_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                   13.58760(10)
_cell_length_b                   19.1998(2)
_cell_length_c                   21.9901(2)
_cell_angle_alpha                72.4920(10)
_cell_angle_beta                 79.1170(10)
_cell_angle_gamma                85.7130(10)
_cell_volume                     5371.62(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    69639
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.2080
_cell_measurement_theta_min      2.7070
_shelx_estimated_absorpt_T_max   0.308
_shelx_estimated_absorpt_T_min   0.091
_exptl_absorpt_coefficient_mu    15.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            141603
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.446
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -12.00   0.50    0.30    --  -43.22 -77.00  30.00   56
  2  ω    -80.00 -12.00   0.50    0.30    --  -43.22 -77.00 120.00  136
  3  ω    -82.00 -57.00   0.50    1.20    --  -90.25 -81.00  53.73   50
  4  ω    -84.00 -59.00   0.50    1.20    --  -90.25 -77.00   0.00   50
  5  ω    -85.00 -60.00   0.50    1.20    --  -90.25 -74.00 -11.36   50
  6  ω    -82.00 -57.00   0.50    1.20    --  -90.25 -82.00  29.12   50
  7  ω    -85.00 -60.00   0.50    1.20    --  -90.25 -74.00  81.24   50
  8  ω    -82.00 -57.00   0.50    1.20    --  -90.25 -82.00 111.22   50
  9  ω    -82.00 -57.00   0.50    1.20    --  -90.25 -83.00 149.36   50
 10  ω    -92.00 -57.00   0.50    1.20    --  -90.25 -83.00  66.97   70
 11  ω    -94.00 -57.00   0.50    1.20    --  -90.25 -81.00 -17.67   74
 12  ω    -91.00 -59.00   0.50    1.20    --  -90.25 -77.00 -33.50   64
 13  ω    -89.00 -57.00   0.50    1.20    --  -90.25 -81.00  18.99   64
 14  ω    -94.00 -57.00   0.50    1.20    --  -90.25 -81.00 -45.40   74
 15  ω    -94.00 -57.00   0.50    1.20    --  -90.25 -82.00-114.13   74
 16  ω    -92.00 -57.00   0.50    1.20    --  -90.25 -82.00-124.99   70
 17  ω    -91.00 -57.00   0.50    1.20    --  -90.25 -82.00-150.41   68
 18  ω    -92.00 -57.00   0.50    1.20    --  -90.25 -81.00-137.83   70
 19  ω   -101.00 -60.00   0.50    1.20    --  -90.25 -74.00 -79.27   82
 20  ω   -104.00 -57.00   0.50    1.20    --  -90.25 -82.00-104.54   94
 21  ω   -107.00 -81.00   0.50    1.20    --  -90.25-117.00-105.00   52
 22  ω   -109.00 -58.00   0.50    1.20    --  -90.25 -79.00 -59.96  102
 23  ω   -114.00 -62.00   0.50    1.20    --  -90.25 -71.00  27.41  104
 24  ω   -104.00 -58.00   0.50    1.20    --  -90.25 -82.00  81.72   92
 25  ω   -108.00 -81.00   0.50    0.30    --  -43.22-161.00 102.00   54
 26  ω    -87.00 -55.00   0.50    1.20    --  -90.25-161.00 102.00   64
 27  ω   -110.00 -57.00   0.50    1.20    --  -90.25 -83.00 171.68  106
 28  ω   -108.00 -82.00   0.50    0.30    --  -43.22 -77.00 120.00   52
 29  ω   -133.00-107.00   0.50    1.20    --  -90.25 -83.00 149.36   52
 30  ω   -117.00 -57.00   0.50    1.20    --  -90.25 -81.00 178.53  120
 31  ω   -125.00 -59.00   0.50    1.20    --  -90.25 -77.00 150.00  132
 32  ω   -118.00 -20.00   0.50    0.30    --  -43.22 -77.00   0.00  196
 33  ω     26.00  81.00   0.50    0.30    --   43.22-117.00-105.00  110
 34  ω     41.00 112.00   0.50    1.20    --  107.76-117.00-105.00  142
 35  ω     72.00 102.00   0.50    1.20    --  107.76 -94.00 -90.00   60
 36  ω     34.00  87.00   0.50    1.20    --  107.76-125.00 -60.00  106
 37  ω     43.00 106.00   0.50    1.20    --  107.76 -94.00   0.00  126
 38  ω    116.00 141.00   0.50    1.20    --  107.76-161.00 102.00   50
 39  ω     83.00 108.00   0.50    1.20    --  107.76 -94.00 150.00   50
 40  ω     63.00 109.00   0.50    1.20    --  107.76 -94.00  90.00   92
 41  ω     65.00  91.00   0.50    0.30    --   43.22-161.00 102.00   52
 42  ω     45.00  71.00   0.50    1.20    --  107.76 -94.00 150.00   52
 43  ω     32.00  58.00   0.50    1.20    --  107.76 -94.00  90.00   52
 44  ω     36.00 100.00   0.50    1.20    --  107.76 -77.00  30.00  128
 45  ω     36.00  71.00   0.50    1.20    --  107.76 -61.00 -60.00   70
 46  ω     34.00  59.00   0.50    1.20    --  107.76 -94.00 -90.00   50
 47  ω     34.00 116.00   0.50    1.20    --  107.76-125.00-150.00  164
 48  ω     33.00 114.00   0.50    1.20    --  107.76-125.00   0.00  162
 49  ω     37.00 111.00   0.50    1.20    --  107.76-125.00 150.00  148
 50  ω     33.00  71.00   0.50    1.20    --  107.76 -61.00 120.00   76
 51  ω     18.00  59.00   0.50    0.30    --   43.22  38.00  90.00   82
 52  ω     19.00  45.00   0.50    0.30    --   43.22  57.00 150.00   52
 53  ω     85.00 178.00   0.50    1.20    --  107.76  77.00  60.00  186
 54  ω    153.00 178.00   0.50    1.20    --  107.76 117.00 -18.00   50
 55  ω    115.00 140.00   0.50    1.20    --  107.76 161.00 132.00   50
 56  ω     71.00  97.00   0.50    0.30    --   43.22 161.00 132.00   52
 57  ω     69.00  99.00   0.50    1.20    --  107.76 161.00 132.00   60
 58  ω     97.00 127.00   0.50    1.20    --  107.76 117.00 -18.00   60
 59  ω     84.00 164.00   0.50    1.20    --  107.76  61.00  30.00  160
 60  ω     82.00 177.00   0.50    1.20    --  107.76  77.00 -30.00  190
 61  ω     87.00 173.00   0.50    1.20    --  107.76  45.00 120.00  172
 62  ω     87.00 178.00   0.50    1.20    --  107.76  45.00 -60.00  182
 63  ω     80.00 178.00   0.50    1.20    --  107.76  30.00-120.00  196
 64  ω    -70.00 -45.00   0.50    0.30    --  -43.22 161.00 132.00   50
 65  ω   -111.00 -73.00   0.50    1.20    --  -90.25 161.00 132.00   76
 66  ω   -116.00 -78.00   0.50    0.30    --  -43.22 161.00 132.00   76
 67  ω    -86.00 -19.00   0.50    0.30    --  -43.22 117.00 -18.00  134
 68  ω   -106.00 -58.00   0.50    1.20    --  -90.25 -79.00 -81.47   96
 69  ω   -118.00 -12.00   0.50    0.30    --  -43.22 -77.00-180.00  212
 70  ω   -118.00 -12.00   0.50    0.30    --  -43.22 -77.00 -60.00  212
 71  ω   -116.00 -15.00   0.50    0.30    --  -43.22 -77.00-120.00  202
 72  ω   -116.00 -18.00   0.50    0.30    --  -43.22 -38.00   0.00  196
 73  ω   -125.00 -99.00   0.50    1.20    --  -90.25 -77.00 -33.50   52
 74  ω   -142.00-116.00   0.50    1.20    --  -90.25 -77.00   0.00   52
 75  ω   -142.00-116.00   0.50    1.20    --  -90.25 -82.00  29.12   52
 76  ω   -136.00-101.00   0.50    1.20    --  -90.25 -74.00  81.24   70
 77  ω   -149.00-124.00   0.50    1.20    --  -90.25 -83.00 171.68   50
 78  ω   -149.00 -58.00   0.50    1.20    --  -90.25 -79.00 126.75  182
 79  ω   -162.00-117.00   0.50    1.20    --  -90.25 -74.00 -79.27   90
 80  ω   -143.00 -99.00   0.50    1.20    --  -90.25 -81.00-137.83   88
 81  ω   -152.00 -98.00   0.50    1.20    --  -90.25 -82.00-150.41  108
 82  ω   -151.00 -58.00   0.50    1.20    --  -90.25 -80.00-165.16  186
 83  ω   -152.00 -57.00   0.50    1.20    --  -90.25 -82.00 -87.61  190
 84  ω   -165.00 -96.00   0.50    1.20    --  -90.25 -74.00 -11.36  138
 85  ω   -155.00-129.00   0.50    1.20    --  -90.25 -81.00 -17.67   52
 86  ω   -158.00-112.00   0.50    1.20    --  -90.25 -81.00 -45.40   92
 87  ω   -165.00-118.00   0.50    1.20    --  -90.25 -83.00  66.97   94
 88  ω   -164.00-138.00   0.50    1.20    --  -90.25 -83.00 149.36   52
 89  ω   -164.00-120.00   0.50    1.20    --  -90.25 -82.00 111.22   88
 90  ω   -164.00-124.00   0.50    1.20    --  -90.25 -81.00 178.53   80
 91  ω   -154.00-129.00   0.50    1.20    --  -90.25 -81.00  53.73   50
 92  ω   -165.00-130.00   0.50    1.20    --  -90.25 -77.00 -33.50   70
 93  ω   -164.00-138.00   0.50    1.20    --  -90.25 -82.00-114.13   52
 94  ω   -160.00-134.00   0.50    1.20    --  -90.25 -82.00-124.99   52
 95  ω    -75.00 -50.00   0.50    1.20    --  -90.25 117.00 -18.00   50
;
_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      0.0878425000
_diffrn_orient_matrix_UB_12      0.0519945000
_diffrn_orient_matrix_UB_13      -0.0341089000
_diffrn_orient_matrix_UB_21      0.0105353000
_diffrn_orient_matrix_UB_22      0.0097785000
_diffrn_orient_matrix_UB_23      0.0654760000
_diffrn_orient_matrix_UB_31      0.0742143000
_diffrn_orient_matrix_UB_32      -0.0654406000
_diffrn_orient_matrix_UB_33      0.0107752000
_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                18700
_reflns_number_total             21272
_reflns_odcompleteness_completeness 99.92
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         21272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.110
_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)+(0.0536P)²+44.3227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N21(H21), N15(H15), C10(H10), C17(H17), C19(H19), N12(H12a), N25(H25),
 C14(H14), C9(H9), C16(H16), C13(H13), N28(H28), C2(H2), N9(H9a), C23(H23),
 C5(H5), C6(H6), C15(H15a), C20(H20), C22(H22), C8(H8), C21(H21a), C7(H7),
 C18(H18), C12(H12), N3(H3), C11(H11), C4(H4), C1(H1), C24(H24), N6(H6a),
 C3(H3a)
;
_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
Mo5 Mo 0.30576(4) 0.75127(3) 0.48788(3) 0.03075(12) Uani 1 1 d . . . . .
Mo16 Mo 0.54856(4) 0.65884(3) 0.51662(3) 0.03105(12) Uani 1 1 d . . . . .
Mo7 Mo 0.50350(4) 0.81474(3) 0.54968(3) 0.03099(12) Uani 1 1 d . . . . .
Mo15 Mo 0.55331(4) 0.61375(3) 0.63970(3) 0.03370(12) Uani 1 1 d . . . . .
Mo6 Mo 0.12904(4) 0.80279(3) 0.51952(3) 0.03633(13) Uani 1 1 d . . . . .
Mo8 Mo 0.34397(4) 0.88435(3) 0.58426(3) 0.03376(12) Uani 1 1 d . . . . .
Mo11 Mo 0.32263(4) 0.57192(3) 0.64384(3) 0.03507(13) Uani 1 1 d . . . . .
Mo9 Mo 0.35189(4) 0.70531(3) 0.72778(3) 0.03721(13) Uani 1 1 d . . . . .
Mo12 Mo 0.15204(4) 0.63969(3) 0.65398(3) 0.03922(14) Uani 1 1 d . . . . .
Mo13 Mo -0.02339(4) 0.79589(4) 0.65640(3) 0.04551(16) Uani 1 1 d . . . . .
Mo14 Mo 0.07454(4) 0.91239(4) 0.64228(3) 0.04508(15) Uani 1 1 d . . . . .
Mo10 Mo 0.19919(5) 0.79093(4) 0.74113(3) 0.04366(15) Uani 1 1 d . . . . .
Mo3 Mo 0.62555(6) 0.80400(4) 0.09069(3) 0.0588(2) Uani 1 1 d . . . . .
Mo4 Mo 0.76476(5) 0.88759(5) 0.01840(3) 0.0575(2) Uani 1 1 d . . . . .
Mo1 Mo 0.21898(5) 0.92212(5) 0.09575(4) 0.05733(19) Uani 1 1 d . . . . .
Mo2 Mo 0.34593(6) 0.82041(4) 0.13266(4) 0.0597(2) Uani 1 1 d . . . . .
O28 O 0.3984(3) 0.7885(3) 0.6273(2) 0.0352(10) Uani 1 1 d . . . . .
O34 O 0.4386(3) 0.7385(2) 0.5167(2) 0.0307(9) Uani 1 1 d . . . . .
O35 O 0.5835(3) 0.7093(2) 0.5760(2) 0.0326(10) Uani 1 1 d . . . . .
O24 O 0.4315(3) 0.8956(2) 0.5002(2) 0.0345(10) Uani 1 1 d . . . . .
O36 O 0.4744(3) 0.5812(2) 0.5868(2) 0.0338(10) Uani 1 1 d . . . . .
O30 O 0.2725(3) 0.6617(2) 0.5869(2) 0.0362(10) Uani 1 1 d . . . . .
O37 O 0.4077(4) 0.6394(3) 0.6741(2) 0.0372(10) Uani 1 1 d . . . . .
O27 O 0.2597(3) 0.8183(2) 0.5393(2) 0.0340(10) Uani 1 1 d . . . . .
O23 O 0.1721(4) 0.7205(3) 0.4885(3) 0.0393(11) Uani 1 1 d . . . . .
O33 O 0.2146(4) 0.8630(3) 0.6464(3) 0.0411(11) Uani 1 1 d . . . . .
O32 O 0.0427(3) 0.8692(3) 0.5783(3) 0.0417(12) Uani 1 1 d . . . . .
O29 O 0.2214(4) 0.7108(3) 0.7006(2) 0.0395(11) Uani 1 1 d . . . . .
O31 O 0.0920(3) 0.7376(3) 0.6172(2) 0.0392(11) Uani 1 1 d . . . . .
O26 O 0.2175(4) 0.5654(3) 0.7172(3) 0.0463(13) Uani 1 1 d . . . . .
O38 O 0.0506(4) 0.8216(3) 0.7152(3) 0.0493(13) Uani 1 1 d . . . . .
O21 O 0.6660(4) 0.5706(3) 0.6408(3) 0.0452(12) Uani 1 1 d . . . . .
O25 O 0.3362(4) 0.7983(3) 0.7483(3) 0.0459(12) Uani 1 1 d . . . . .
O13 O 0.5917(4) 0.8521(3) 0.5734(3) 0.0408(11) Uani 1 1 d . . . . .
O10 O 0.6923(4) 0.9881(3) -0.0299(3) 0.0503(14) Uani 1 1 d . . . . .
O14 O 0.3945(4) 0.9437(3) 0.6123(3) 0.0465(13) Uani 1 1 d . . . . .
O17 O 0.2996(4) 0.5049(3) 0.6131(3) 0.0464(13) Uani 1 1 d . . . . .
O11 O 0.3355(4) 0.8075(3) 0.4118(2) 0.0414(11) Uani 1 1 d . . . . .
O12 O 0.1156(4) 0.8724(3) 0.4530(3) 0.0473(13) Uani 1 1 d . . . . .
O22 O 0.6487(4) 0.6150(3) 0.4859(3) 0.0443(12) Uani 1 1 d . . . . .
O6 O 0.3113(4) 0.9103(4) 0.1556(3) 0.0578(16) Uani 1 1 d . . . . .
N19 N 0.6011(4) 0.8199(3) 0.4561(3) 0.0333(12) Uani 1 1 d . . . . .
O18 O 0.0835(4) 0.5882(3) 0.6286(3) 0.0570(15) Uani 1 1 d . . . . .
N20 N 0.6157(4) 0.7567(3) 0.4419(3) 0.0364(13) Uani 1 1 d . . . . .
O7 O 0.4882(4) 0.8667(3) 0.0811(3) 0.0536(14) Uani 1 1 d . . . . .
N23 N 0.2506(4) 0.9687(3) 0.5312(3) 0.0391(13) Uani 1 1 d . . . . .
O9 O 0.6852(5) 0.8871(4) 0.1020(3) 0.0607(16) Uani 1 1 d . . . . .
O8 O 0.6680(5) 0.8339(4) -0.0018(3) 0.0634(17) Uani 1 1 d . . . . .
N32 N 0.4981(5) 0.5115(3) 0.7125(3) 0.0421(14) Uani 1 1 d . . . . .
O15 O 0.3333(4) 0.6445(3) 0.8014(3) 0.0520(14) Uani 1 1 d . . . . .
O16 O 0.1407(5) 0.7517(4) 0.8174(3) 0.0576(15) Uani 1 1 d . . . . .
N14 N 0.3613(4) 0.6560(3) 0.4566(3) 0.0382(13) Uani 1 1 d . . . . .
N26 N 0.5804(4) 0.6673(4) 0.7082(3) 0.0391(13) Uani 1 1 d . . . . .
O20 O -0.0185(4) 0.9742(4) 0.6501(3) 0.0605(16) Uani 1 1 d . . . . .
N27 N 0.5110(5) 0.7117(4) 0.7298(3) 0.0425(14) Uani 1 1 d . . . . .
N17 N -0.0254(5) 0.7673(4) 0.5279(4) 0.0504(17) Uani 1 1 d . . . . .
N13 N 0.4559(4) 0.6301(3) 0.4584(3) 0.0355(12) Uani 1 1 d . . . . .
N33 N 0.4050(5) 0.4930(3) 0.7127(3) 0.0442(15) Uani 1 1 d . . . . .
O19 O -0.1434(4) 0.8217(4) 0.6787(3) 0.0634(17) Uani 1 1 d . . . . .
N22 N 0.1578(5) 0.9871(3) 0.5579(4) 0.0449(15) Uani 1 1 d . . . . .
N21 N 0.6804(5) 0.7642(4) 0.3875(3) 0.0447(15) Uani 1 1 d . . . . .
H21 H 0.701005 0.730676 0.369225 0.054 Uiso 1 1 calc R U . . .
N16 N -0.0867(5) 0.7624(4) 0.5838(4) 0.0550(19) Uani 1 1 d . . . . .
O5 O 0.2940(5) 0.8552(4) 0.0531(4) 0.0692(18) Uani 1 1 d . . . . .
N36 N -0.0385(5) 0.6933(4) 0.7329(4) 0.0527(18) Uani 1 1 d . . . . .
O3 O 0.6966(6) 0.7286(4) 0.1211(3) 0.079(2) Uani 1 1 d . . . . .
N30 N 0.1810(5) 0.9012(4) 0.7543(4) 0.0537(18) Uani 1 1 d . . . . .
N15 N 0.3169(6) 0.6224(4) 0.4263(4) 0.0542(18) Uani 1 1 d . . . . .
H15 H 0.256473 0.630106 0.419020 0.065 Uiso 1 1 calc R U . . .
N24 N 0.2758(5) 1.0128(4) 0.4724(4) 0.0525(17) Uani 1 1 d . . . . .
O2 O 0.2676(6) 0.7560(4) 0.1836(4) 0.085(2) Uani 1 1 d . . . . .
N8 N 0.4453(6) 0.7906(4) 0.2063(3) 0.0558(18) Uani 1 1 d . . . . .
N35 N 0.0331(5) 0.6407(4) 0.7364(4) 0.0554(19) Uani 1 1 d . . . . .
N11 N 0.8370(6) 0.9136(5) -0.0841(4) 0.063(2) Uani 1 1 d . . . . .
N7 N 0.5425(6) 0.7859(4) 0.1908(3) 0.0560(18) Uani 1 1 d . . . . .
O1 O 0.1139(5) 0.8792(5) 0.1393(4) 0.082(2) Uani 1 1 d . . . . .
N1 N 0.1516(5) 1.0258(5) -0.0299(4) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.1465(6) 0.9578(5) 0.0094(4) 0.065(2) Uani 1 1 d . . . . .
O4 O 0.8643(5) 0.8305(5) 0.0346(3) 0.078(2) Uani 1 1 d . . . . .
N5 N 0.4238(8) 0.7348(5) 0.0925(4) 0.071(2) Uani 1 1 d . . . . .
C10 C 0.4703(6) 0.5775(4) 0.4283(4) 0.0464(18) Uani 1 1 d . . . . .
H10 H 0.528242 0.549635 0.422275 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5525(7) 0.7462(5) 0.7627(4) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.521174 0.779110 0.784112 0.065 Uiso 1 1 calc R U . . .
N29 N 0.1339(5) 0.9506(4) 0.7116(4) 0.0543(18) Uani 1 1 d . . . . .
N10 N 0.8423(5) 0.9806(5) -0.1248(4) 0.059(2) Uani 1 1 d . . . . .
N31 N 0.5434(6) 0.4570(4) 0.7514(4) 0.0570(19) Uani 1 1 d . . . . .
N4 N 0.5222(8) 0.7304(4) 0.0752(4) 0.074(3) Uani 1 1 d . . . . .
C19 C 0.2121(8) 0.9327(6) 0.7939(4) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.246433 0.910555 0.827817 0.072 Uiso 1 1 calc R U . . .
N18 N -0.0721(5) 0.7541(5) 0.4850(4) 0.065(2) Uani 1 1 d . . . . .
N12 N 0.8811(7) 0.8669(6) -0.1143(5) 0.079(3) Uani 1 1 d . . . . .
H12A H 0.886003 0.820295 -0.097926 0.095 Uiso 1 1 calc R U . . .
N25 N 0.6669(5) 0.6745(5) 0.7252(4) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.722658 0.652176 0.716551 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6580(6) 0.8696(4) 0.4096(4) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.663247 0.918523 0.406822 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3829(7) 0.5738(5) 0.4085(5) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.370520 0.542221 0.386099 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1248(6) 1.0436(4) 0.5150(5) 0.058(2) Uani 1 1 d . . . . .
H16 H 0.062907 1.067309 0.520266 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7076(7) 0.8343(5) 0.3663(4) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.752408 0.855467 0.328743 0.067 Uiso 1 1 calc R U . . .
N28 N 0.1344(7) 1.0146(5) 0.7236(5) 0.076(3) Uani 1 1 d . . . . .
H28 H 0.108583 1.055058 0.702910 0.091 Uiso 1 1 calc R U . . .
C2 C 0.1004(8) 1.0285(9) -0.0766(5) 0.079(4) Uani 1 1 d . . . . .
H2 H 0.090002 1.069381 -0.110621 0.094 Uiso 1 1 calc R U . . .
N9 N 0.4175(8) 0.7722(5) 0.2696(4) 0.078(3) Uani 1 1 d . . . . .
H9A H 0.357096 0.770203 0.290729 0.094 Uiso 1 1 calc R U . . .
C23 C -0.1018(7) 0.6804(6) 0.7883(5) 0.075(3) Uani 1 1 d . . . . .
H23 H -0.156316 0.709344 0.798936 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5011(9) 0.7575(6) 0.2945(4) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.504825 0.744326 0.338312 0.085 Uiso 1 1 calc R U . . .
C6 C 0.5807(7) 0.7648(5) 0.2449(4) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.648066 0.756739 0.248309 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1978(7) 1.0606(5) 0.4617(5) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.194839 1.098736 0.424132 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1824(10) 1.0047(6) 0.7735(6) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.193794 1.040811 0.791562 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4736(9) 0.4034(5) 0.7768(5) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.483009 0.358568 0.806662 0.080 Uiso 1 1 calc R U . . .
C8 C 0.8922(7) 0.9770(8) -0.1829(4) 0.073(3) Uani 1 1 d . . . . .
H8 H 0.906717 1.015628 -0.220484 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3879(7) 0.4255(4) 0.7517(4) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.329791 0.398930 0.760167 0.063 Uiso 1 1 calc R U . . .
C7 C 0.9169(8) 0.9054(9) -0.1753(6) 0.089(4) Uani 1 1 d . . . . .
H7 H 0.952737 0.886314 -0.207288 0.107 Uiso 1 1 calc R U . . .
C18 C 0.6496(7) 0.7235(7) 0.7586(6) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.697341 0.739502 0.776363 0.087 Uiso 1 1 calc R U . . .
C12 C -0.1771(6) 0.7460(6) 0.5768(6) 0.067(3) Uani 1 1 d . . . . .
H12 H -0.235590 0.740079 0.607495 0.081 Uiso 1 1 calc R U . . .
N3 N 0.0958(7) 0.9151(7) -0.0099(6) 0.094(3) Uani 1 1 d . . . . .
H3 H 0.083964 0.869378 0.007882 0.113 Uiso 1 1 calc R U . . .
C11 C -0.1669(7) 0.7397(7) 0.5168(7) 0.077(3) Uani 1 1 d . . . . .
H11 H -0.218037 0.727154 0.499571 0.093 Uiso 1 1 calc R U . . .
N34 N 0.0159(7) 0.5916(6) 0.7934(6) 0.106(4) Uani 1 1 d . . . . .
C4 C 0.5454(12) 0.6734(7) 0.0527(5) 0.084(4) Uani 1 1 d . . . . .
H4 H 0.609504 0.657967 0.037863 0.100 Uiso 1 1 calc R U . . .
C1 C 0.0663(8) 0.9604(11) -0.0650(7) 0.098(5) Uani 1 1 d . . . . .
H1 H 0.028654 0.946491 -0.090484 0.117 Uiso 1 1 calc R U . . .
C24 C -0.0708(9) 0.6163(8) 0.8263(6) 0.098(5) Uani 1 1 d . . . . .
H24 H -0.102550 0.592484 0.868045 0.118 Uiso 1 1 calc R U . . .
N6 N 0.3832(13) 0.6805(7) 0.0815(7) 0.118(5) Uani 1 1 d . . . . .
H6A H 0.320367 0.671052 0.089496 0.142 Uiso 1 1 calc R U . . .
C3 C 0.4584(17) 0.6422(8) 0.0555(9) 0.120(6) Uani 1 1 d . . . . .
H3A H 0.451361 0.601628 0.041959 0.144 Uiso 1 1 calc R 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
Mo5 Mo6 2.5801(7) . ?
Mo5 O34 1.998(4) . ?
Mo5 O30 2.323(5) . ?
Mo5 O27 1.953(5) . ?
Mo5 O23 1.948(5) . ?
Mo5 O11 1.687(5) . ?
Mo5 N14 2.179(6) . ?
Mo16 Mo15 2.5937(8) . ?
Mo16 O34 2.057(4) . ?
Mo16 O35 1.983(5) . ?
Mo16 O36 1.967(5) . ?
Mo16 O22 1.685(5) . ?
Mo16 N20 2.213(6) . ?
Mo16 N13 2.160(6) . ?
Mo7 Mo8 2.5728(7) . ?
Mo7 O28 1.969(5) . ?
Mo7 O34 2.125(5) . ?
Mo7 O35 2.194(4) . ?
Mo7 O24 1.925(5) . ?
Mo7 O13 1.677(5) . ?
Mo7 N19 2.206(6) . ?
Mo15 O35 1.962(5) . ?
Mo15 O36 1.975(5) . ?
Mo15 O37 2.060(5) . ?
Mo15 O21 1.686(5) . ?
Mo15 N32 2.204(6) . ?
Mo15 N26 2.159(6) . ?
Mo6 O27 1.970(5) . ?
Mo6 O23 1.914(5) . ?
Mo6 O32 2.206(5) . ?
Mo6 O31 2.122(5) . ?
Mo6 O12 1.687(5) . ?
Mo6 N17 2.212(6) . ?
Mo8 O28 1.960(5) . ?
Mo8 O24 1.961(5) . ?
Mo8 O27 2.301(5) . ?
Mo8 O33 1.997(5) . ?
Mo8 O14 1.689(5) . ?
Mo8 N23 2.170(6) . ?
Mo11 Mo12 2.5776(8) . ?
Mo11 O36 2.191(5) . ?
Mo11 O30 1.962(5) . ?
Mo11 O37 2.120(5) . ?
Mo11 O26 1.922(5) . ?
Mo11 O17 1.694(6) . ?
Mo11 N33 2.202(7) . ?
Mo9 Mo10 2.5776(8) . ?
Mo9 O28 2.309(5) . ?
Mo9 O37 1.996(5) . ?
Mo9 O29 1.962(5) . ?
Mo9 O25 1.957(6) . ?
Mo9 O15 1.673(6) . ?
Mo9 N27 2.184(6) . ?
Mo12 O30 1.961(5) . ?
Mo12 O29 2.281(5) . ?
Mo12 O31 1.990(5) . ?
Mo12 O26 1.961(5) . ?
Mo12 O18 1.679(6) . ?
Mo12 N35 2.192(7) . ?
Mo13 Mo14 2.5964(10) . ?
Mo13 O32 1.973(5) . ?
Mo13 O31 2.064(5) . ?
Mo13 O38 1.969(6) . ?
Mo13 O19 1.694(6) . ?
Mo13 N16 2.219(9) . ?
Mo13 N36 2.165(7) . ?
Mo14 O33 2.067(5) . ?
Mo14 O32 1.960(6) . ?
Mo14 O38 1.980(6) . ?
Mo14 O20 1.688(6) . ?
Mo14 N22 2.152(7) . ?
Mo14 N29 2.178(8) . ?
Mo10 O33 2.107(5) . ?
Mo10 O29 1.976(5) . ?
Mo10 O38 2.192(6) . ?
Mo10 O25 1.918(6) . ?
Mo10 O16 1.685(6) . ?
Mo10 N30 2.212(7) . ?
Mo3 Mo4 2.5424(11) . ?
Mo3 O7 2.153(6) . ?
Mo3 O9 1.942(8) . ?
Mo3 O8 1.925(6) . ?
Mo3 O3 1.711(7) . ?
Mo3 N7 2.213(7) . ?
Mo3 N4 2.203(11) . ?
Mo4 O10 2.168(6) . ?
Mo4 O9 1.947(6) . ?
Mo4 O8 1.920(8) . ?
Mo4 N11 2.202(7) . ?
Mo4 N1 2.183(9) 2_675 ?
Mo4 O4 1.698(6) . ?
Mo1 Mo2 2.5533(12) . ?
Mo1 O10 2.161(6) 2_675 ?
Mo1 O6 1.938(6) . ?
Mo1 O5 1.934(8) . ?
Mo1 O1 1.679(7) . ?
Mo1 N2 2.207(9) . ?
Mo1 N10 2.208(9) 2_675 ?
Mo2 O6 1.940(7) . ?
Mo2 O7 2.153(6) . ?
Mo2 O5 1.923(7) . ?
Mo2 O2 1.683(7) . ?
Mo2 N8 2.220(7) . ?
Mo2 N5 2.205(10) . ?
N19 N20 1.334(8) . ?
N19 C14 1.334(9) . ?
N20 N21 1.320(8) . ?
N23 N22 1.356(8) . ?
N23 N24 1.313(9) . ?
N32 N33 1.338(9) . ?
N32 N31 1.330(9) . ?
N14 N13 1.346(8) . ?
N14 N15 1.299(9) . ?
N26 N27 1.340(9) . ?
N26 N25 1.326(9) . ?
N27 C17 1.334(10) . ?
N17 N16 1.330(11) . ?
N17 N18 1.323(11) . ?
N13 C10 1.350(9) . ?
N33 C21 1.331(10) . ?
N22 C16 1.318(11) . ?
N21 H21 0.8600 . ?
N21 C13 1.340(11) . ?
N16 C12 1.339(11) . ?
N36 N35 1.344(10) . ?
N36 C23 1.319(11) . ?
N30 N29 1.338(11) . ?
N30 C19 1.340(12) . ?
N15 H15 0.8600 . ?
N15 C9 1.338(12) . ?
N24 C15 1.356(11) . ?
N8 N7 1.304(10) . ?
N8 N9 1.316(11) . ?
N35 N34 1.315(11) . ?
N11 N10 1.328(12) . ?
N11 N12 1.316(12) . ?
N7 C6 1.327(12) . ?
N1 N2 1.328(12) . ?
N1 C2 1.332(13) . ?
N2 N3 1.316(13) . ?
N5 N4 1.322(13) . ?
N5 N6 1.319(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.352(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(13) . ?
N29 N28 1.332(11) . ?
N10 C8 1.346(11) . ?
N31 C22 1.367(13) . ?
N4 C4 1.325(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(15) . ?
N18 C11 1.350(13) . ?
N12 H12A 0.8600 . ?
N12 C7 1.340(15) . ?
N25 H25 0.8600 . ?
N25 C18 1.341(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.377(12) . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.358(13) . ?
C13 H13 0.9300 . ?
N28 H28 0.8600 . ?
N28 C20 1.340(16) . ?
C2 H2 0.9300 . ?
C2 C1 1.36(2) . ?
N9 H9A 0.8600 . ?
N9 C5 1.328(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.351(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(14) . ?
C6 H6 0.9300 . ?
C15 H15A 0.9300 . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.366(14) . ?
C8 H8 0.9300 . ?
C8 C7 1.357(19) . ?
C21 H21A 0.9300 . ?
C7 H7 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.340(17) . ?
N3 H3 0.8600 . ?
N3 C1 1.372(19) . ?
C11 H11 0.9300 . ?
N34 C24 1.392(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.35(2) . ?
C1 H1 0.9300 . ?
C24 H24 0.9300 . ?
N6 H6A 0.8600 . ?
N6 C3 1.35(2) . ?
C3 H3A 0.9300 . ?

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
O34 Mo5 Mo6 138.65(13) . . ?
O34 Mo5 O30 78.03(17) . . ?
O34 Mo5 N14 81.2(2) . . ?
O30 Mo5 Mo6 86.01(12) . . ?
O27 Mo5 Mo6 49.17(14) . . ?
O27 Mo5 O34 90.99(19) . . ?
O27 Mo5 O30 83.98(18) . . ?
O27 Mo5 N14 164.2(2) . . ?
O23 Mo5 Mo6 47.52(15) . . ?
O23 Mo5 O34 153.98(19) . . ?
O23 Mo5 O30 77.51(19) . . ?
O23 Mo5 O27 95.2(2) . . ?
O23 Mo5 N14 86.4(2) . . ?
O11 Mo5 Mo6 99.15(17) . . ?
O11 Mo5 O34 101.1(2) . . ?
O11 Mo5 O30 172.6(2) . . ?
O11 Mo5 O27 103.4(2) . . ?
O11 Mo5 O23 102.0(2) . . ?
O11 Mo5 N14 91.6(2) . . ?
N14 Mo5 Mo6 133.84(16) . . ?
N14 Mo5 O30 80.9(2) . . ?
O34 Mo16 Mo15 98.93(13) . . ?
O34 Mo16 N20 75.89(19) . . ?
O34 Mo16 N13 80.6(2) . . ?
O35 Mo16 Mo15 48.53(13) . . ?
O35 Mo16 O34 76.45(18) . . ?
O35 Mo16 N20 82.4(2) . . ?
O35 Mo16 N13 156.5(2) . . ?
O36 Mo16 Mo15 48.99(14) . . ?
O36 Mo16 O34 96.31(18) . . ?
O36 Mo16 O35 94.10(19) . . ?
O36 Mo16 N20 172.0(2) . . ?
O36 Mo16 N13 83.4(2) . . ?
O22 Mo16 Mo15 102.2(2) . . ?
O22 Mo16 O34 157.1(2) . . ?
O22 Mo16 O35 111.7(2) . . ?
O22 Mo16 O36 104.1(2) . . ?
O22 Mo16 N20 83.9(2) . . ?
O22 Mo16 N13 91.5(3) . . ?
N20 Mo16 Mo15 129.62(16) . . ?
N13 Mo16 Mo15 132.21(16) . . ?
N13 Mo16 N20 97.0(2) . . ?
O28 Mo7 Mo8 48.94(14) . . ?
O28 Mo7 O34 87.03(18) . . ?
O28 Mo7 O35 94.03(18) . . ?
O28 Mo7 N19 163.8(2) . . ?
O34 Mo7 Mo8 99.49(12) . . ?
O34 Mo7 O35 70.72(17) . . ?
O34 Mo7 N19 76.84(19) . . ?
O35 Mo7 Mo8 142.77(12) . . ?
O35 Mo7 N19 79.90(18) . . ?
O24 Mo7 Mo8 49.13(14) . . ?
O24 Mo7 O28 96.5(2) . . ?
O24 Mo7 O34 92.25(19) . . ?
O24 Mo7 O35 159.48(19) . . ?
O24 Mo7 N19 85.2(2) . . ?
O13 Mo7 Mo8 102.13(18) . . ?
O13 Mo7 O28 103.4(2) . . ?
O13 Mo7 O34 157.8(2) . . ?
O13 Mo7 O35 88.8(2) . . ?
O13 Mo7 O24 105.7(2) . . ?
O13 Mo7 N19 91.5(2) . . ?
N19 Mo7 Mo8 134.26(14) . . ?
O35 Mo15 Mo16 49.26(14) . . ?
O35 Mo15 O36 94.55(19) . . ?
O35 Mo15 O37 96.13(18) . . ?
O35 Mo15 N32 172.3(2) . . ?
O35 Mo15 N26 84.2(2) . . ?
O36 Mo15 Mo16 48.74(13) . . ?
O36 Mo15 O37 76.46(19) . . ?
O36 Mo15 N32 82.3(2) . . ?
O36 Mo15 N26 156.7(2) . . ?
O37 Mo15 Mo16 98.90(14) . . ?
O37 Mo15 N32 76.3(2) . . ?
O37 Mo15 N26 80.6(2) . . ?
O21 Mo15 Mo16 101.65(19) . . ?
O21 Mo15 O35 103.7(2) . . ?
O21 Mo15 O36 111.4(2) . . ?
O21 Mo15 O37 157.8(2) . . ?
O21 Mo15 N32 84.0(2) . . ?
O21 Mo15 N26 91.4(3) . . ?
N32 Mo15 Mo16 129.62(18) . . ?
N26 Mo15 Mo16 133.33(17) . . ?
N26 Mo15 N32 95.9(2) . . ?
O27 Mo6 Mo5 48.60(13) . . ?
O27 Mo6 O32 95.00(19) . . ?
O27 Mo6 O31 87.24(19) . . ?
O27 Mo6 N17 163.1(2) . . ?
O23 Mo6 Mo5 48.65(14) . . ?
O23 Mo6 O27 95.7(2) . . ?
O23 Mo6 O32 160.1(2) . . ?
O23 Mo6 O31 93.4(2) . . ?
O23 Mo6 N17 86.1(2) . . ?
O32 Mo6 Mo5 143.46(14) . . ?
O32 Mo6 N17 78.9(2) . . ?
O31 Mo6 Mo5 100.42(13) . . ?
O31 Mo6 O32 70.38(19) . . ?
O31 Mo6 N17 75.9(2) . . ?
O12 Mo6 Mo5 102.92(18) . . ?
O12 Mo6 O27 104.9(2) . . ?
O12 Mo6 O23 105.4(3) . . ?
O12 Mo6 O32 88.0(2) . . ?
O12 Mo6 O31 156.2(2) . . ?
O12 Mo6 N17 90.8(3) . . ?
N17 Mo6 Mo5 134.65(19) . . ?
O28 Mo8 Mo7 49.25(13) . . ?
O28 Mo8 O24 95.67(19) . . ?
O28 Mo8 O27 83.88(18) . . ?
O28 Mo8 O33 90.4(2) . . ?
O28 Mo8 N23 161.9(2) . . ?
O24 Mo8 Mo7 47.96(13) . . ?
O24 Mo8 O27 78.78(18) . . ?
O24 Mo8 O33 154.4(2) . . ?
O24 Mo8 N23 85.6(2) . . ?
O27 Mo8 Mo7 86.88(11) . . ?
O33 Mo8 Mo7 138.28(15) . . ?
O33 Mo8 O27 77.20(19) . . ?
O33 Mo8 N23 81.2(2) . . ?
O14 Mo8 Mo7 99.83(18) . . ?
O14 Mo8 O28 104.8(2) . . ?
O14 Mo8 O24 101.5(2) . . ?
O14 Mo8 O27 171.2(2) . . ?
O14 Mo8 O33 100.9(2) . . ?
O14 Mo8 N23 92.6(3) . . ?
N23 Mo8 Mo7 133.39(16) . . ?
N23 Mo8 O27 78.7(2) . . ?
O36 Mo11 Mo12 142.83(12) . . ?
O36 Mo11 N33 79.3(2) . . ?
O30 Mo11 Mo12 48.92(13) . . ?
O30 Mo11 O36 94.19(18) . . ?
O30 Mo11 O37 87.3(2) . . ?
O30 Mo11 N33 163.9(2) . . ?
O37 Mo11 Mo12 98.97(13) . . ?
O37 Mo11 O36 70.80(18) . . ?
O37 Mo11 N33 76.7(2) . . ?
O26 Mo11 Mo12 49.06(16) . . ?
O26 Mo11 O36 158.9(2) . . ?
O26 Mo11 O30 96.5(2) . . ?
O26 Mo11 O37 91.6(2) . . ?
O26 Mo11 N33 85.6(2) . . ?
O17 Mo11 Mo12 102.88(19) . . ?
O17 Mo11 O36 89.6(2) . . ?
O17 Mo11 O30 104.6(2) . . ?
O17 Mo11 O37 157.9(2) . . ?
O17 Mo11 O26 105.2(3) . . ?
O17 Mo11 N33 90.1(3) . . ?
N33 Mo11 Mo12 134.55(18) . . ?
O28 Mo9 Mo10 85.71(12) . . ?
O37 Mo9 Mo10 139.30(15) . . ?
O37 Mo9 O28 78.59(18) . . ?
O37 Mo9 N27 80.8(2) . . ?
O29 Mo9 Mo10 49.36(15) . . ?
O29 Mo9 O28 84.01(18) . . ?
O29 Mo9 O37 91.5(2) . . ?
O29 Mo9 N27 164.4(2) . . ?
O25 Mo9 Mo10 47.65(16) . . ?
O25 Mo9 O28 77.8(2) . . ?
O25 Mo9 O37 154.5(2) . . ?
O25 Mo9 O29 95.6(2) . . ?
O25 Mo9 N27 86.1(2) . . ?
O15 Mo9 Mo10 99.6(2) . . ?
O15 Mo9 O28 172.8(2) . . ?
O15 Mo9 O37 100.0(3) . . ?
O15 Mo9 O29 103.1(3) . . ?
O15 Mo9 O25 102.2(3) . . ?
O15 Mo9 N27 91.7(3) . . ?
N27 Mo9 Mo10 133.68(17) . . ?
N27 Mo9 O28 81.2(2) . . ?
O30 Mo12 Mo11 48.95(14) . . ?
O30 Mo12 O29 85.08(19) . . ?
O30 Mo12 O31 91.52(19) . . ?
O30 Mo12 N35 163.6(3) . . ?
O29 Mo12 Mo11 87.67(12) . . ?
O31 Mo12 Mo11 139.17(13) . . ?
O31 Mo12 O29 77.7(2) . . ?
O31 Mo12 N35 81.4(2) . . ?
O26 Mo12 Mo11 47.76(15) . . ?
O26 Mo12 O30 95.3(2) . . ?
O26 Mo12 O29 79.0(2) . . ?
O26 Mo12 O31 155.0(2) . . ?
O26 Mo12 N35 85.5(2) . . ?
O18 Mo12 Mo11 100.0(2) . . ?
O18 Mo12 O30 104.3(3) . . ?
O18 Mo12 O29 170.4(2) . . ?
O18 Mo12 O31 99.8(3) . . ?
O18 Mo12 O26 101.8(3) . . ?
O18 Mo12 N35 91.5(3) . . ?
N35 Mo12 Mo11 133.15(19) . . ?
N35 Mo12 O29 79.0(3) . . ?
O32 Mo13 Mo14 48.48(17) . . ?
O32 Mo13 O31 76.32(19) . . ?
O32 Mo13 N16 82.1(2) . . ?
O32 Mo13 N36 156.6(2) . . ?
O31 Mo13 Mo14 98.37(14) . . ?
O31 Mo13 N16 75.9(2) . . ?
O31 Mo13 N36 81.1(2) . . ?
O38 Mo13 Mo14 49.07(16) . . ?
O38 Mo13 O32 94.4(2) . . ?
O38 Mo13 O31 96.5(2) . . ?
O38 Mo13 N16 172.2(2) . . ?
O38 Mo13 N36 82.0(3) . . ?
O19 Mo13 Mo14 102.3(2) . . ?
O19 Mo13 O32 110.8(3) . . ?
O19 Mo13 O31 157.2(3) . . ?
O19 Mo13 O38 104.3(3) . . ?
O19 Mo13 N16 83.5(3) . . ?
O19 Mo13 N36 92.5(3) . . ?
N16 Mo13 Mo14 129.43(18) . . ?
N36 Mo13 Mo14 130.9(2) . . ?
N36 Mo13 N16 98.4(3) . . ?
O33 Mo14 Mo13 97.13(14) . . ?
O33 Mo14 N22 81.4(2) . . ?
O33 Mo14 N29 74.9(2) . . ?
O32 Mo14 Mo13 48.90(15) . . ?
O32 Mo14 O33 95.4(2) . . ?
O32 Mo14 O38 94.5(2) . . ?
O32 Mo14 N22 82.9(2) . . ?
O32 Mo14 N29 170.4(2) . . ?
O38 Mo14 Mo13 48.70(19) . . ?
O38 Mo14 O33 75.6(2) . . ?
O38 Mo14 N22 156.4(2) . . ?
O38 Mo14 N29 83.5(3) . . ?
O20 Mo14 Mo13 102.5(2) . . ?
O20 Mo14 O33 157.9(3) . . ?
O20 Mo14 O32 105.1(3) . . ?
O20 Mo14 O38 110.2(3) . . ?
O20 Mo14 N22 93.0(3) . . ?
O20 Mo14 N29 84.4(3) . . ?
N22 Mo14 Mo13 131.59(19) . . ?
N22 Mo14 N29 95.2(3) . . ?
N29 Mo14 Mo13 131.5(2) . . ?
O33 Mo10 Mo9 100.16(13) . . ?
O33 Mo10 O38 70.44(19) . . ?
O33 Mo10 N30 75.3(2) . . ?
O29 Mo10 Mo9 48.88(15) . . ?
O29 Mo10 O33 86.7(2) . . ?
O29 Mo10 O38 94.6(2) . . ?
O29 Mo10 N30 162.0(2) . . ?
O38 Mo10 Mo9 143.34(16) . . ?
O38 Mo10 N30 79.9(3) . . ?
O25 Mo10 Mo9 48.95(16) . . ?
O25 Mo10 O33 94.2(2) . . ?
O25 Mo10 O29 96.4(2) . . ?
O25 Mo10 O38 160.6(2) . . ?
O25 Mo10 N30 84.8(3) . . ?
O16 Mo10 Mo9 103.1(2) . . ?
O16 Mo10 O33 156.2(2) . . ?
O16 Mo10 O29 104.7(3) . . ?
O16 Mo10 O38 87.6(3) . . ?
O16 Mo10 O25 104.9(3) . . ?
O16 Mo10 N30 92.2(3) . . ?
N30 Mo10 Mo9 133.5(2) . . ?
O7 Mo3 Mo4 106.00(15) . . ?
O7 Mo3 N7 74.7(2) . . ?
O7 Mo3 N4 75.3(3) . . ?
O9 Mo3 Mo4 49.27(17) . . ?
O9 Mo3 O7 89.0(3) . . ?
O9 Mo3 N7 86.8(3) . . ?
O9 Mo3 N4 164.3(3) . . ?
O8 Mo3 Mo4 48.5(2) . . ?
O8 Mo3 O7 90.9(3) . . ?
O8 Mo3 O9 93.6(3) . . ?
O8 Mo3 N7 165.5(3) . . ?
O8 Mo3 N4 86.5(3) . . ?
O3 Mo3 Mo4 99.1(3) . . ?
O3 Mo3 O7 154.9(3) . . ?
O3 Mo3 O9 107.0(4) . . ?
O3 Mo3 O8 106.9(3) . . ?
O3 Mo3 N7 86.7(3) . . ?
O3 Mo3 N4 87.9(4) . . ?
N7 Mo3 Mo4 135.6(2) . . ?
N4 Mo3 Mo4 134.7(2) . . ?
N4 Mo3 N7 89.2(3) . . ?
O10 Mo4 Mo3 106.42(15) . . ?
O10 Mo4 N11 74.8(3) . . ?
O10 Mo4 N1 75.3(3) . 2_675 ?
O9 Mo4 Mo3 49.1(2) . . ?
O9 Mo4 O10 91.6(2) . . ?
O9 Mo4 N11 166.4(3) . . ?
O9 Mo4 N1 85.3(3) . 2_675 ?
O8 Mo4 Mo3 48.69(19) . . ?
O8 Mo4 O10 88.8(3) . . ?
O8 Mo4 O9 93.6(3) . . ?
O8 Mo4 N11 87.5(3) . . ?
O8 Mo4 N1 164.0(3) . 2_675 ?
N11 Mo4 Mo3 135.6(2) . . ?
N1 Mo4 Mo3 134.1(2) 2_675 . ?
N1 Mo4 N11 89.8(3) 2_675 . ?
O4 Mo4 Mo3 98.8(3) . . ?
O4 Mo4 O10 154.8(3) . . ?
O4 Mo4 O9 106.1(3) . . ?
O4 Mo4 O8 107.3(4) . . ?
O4 Mo4 N11 86.4(3) . . ?
O4 Mo4 N1 88.2(4) . 2_675 ?
O10 Mo1 Mo2 105.02(15) 2_675 . ?
O10 Mo1 N2 75.0(3) 2_675 . ?
O10 Mo1 N10 74.9(2) 2_675 2_675 ?
O6 Mo1 Mo2 48.9(2) . . ?
O6 Mo1 O10 88.7(2) . 2_675 ?
O6 Mo1 N2 163.6(3) . . ?
O6 Mo1 N10 87.3(3) . 2_675 ?
O5 Mo1 Mo2 48.4(2) . . ?
O5 Mo1 O10 90.4(3) . 2_675 ?
O5 Mo1 O6 93.3(3) . . ?
O5 Mo1 N2 84.7(3) . . ?
O5 Mo1 N10 165.3(3) . 2_675 ?
O1 Mo1 Mo2 98.7(3) . . ?
O1 Mo1 O10 156.3(3) . 2_675 ?
O1 Mo1 O6 106.3(3) . . ?
O1 Mo1 O5 106.5(4) . . ?
O1 Mo1 N2 89.8(3) . . ?
O1 Mo1 N10 87.3(4) . 2_675 ?
N2 Mo1 Mo2 132.9(2) . . ?
N2 Mo1 N10 90.6(3) . 2_675 ?
N10 Mo1 Mo2 135.8(2) 2_675 . ?
O6 Mo2 Mo1 48.78(18) . . ?
O6 Mo2 O7 88.6(2) . . ?
O6 Mo2 N8 88.3(3) . . ?
O6 Mo2 N5 164.0(3) . . ?
O7 Mo2 Mo1 103.90(15) . . ?
O7 Mo2 N8 75.4(2) . . ?
O7 Mo2 N5 75.4(3) . . ?
O5 Mo2 Mo1 48.7(2) . . ?
O5 Mo2 O6 93.5(3) . . ?
O5 Mo2 O7 88.9(3) . . ?
O5 Mo2 N8 164.2(3) . . ?
O5 Mo2 N5 86.0(3) . . ?
O2 Mo2 Mo1 99.8(3) . . ?
O2 Mo2 O6 107.3(4) . . ?
O2 Mo2 O7 156.3(3) . . ?
O2 Mo2 O5 107.0(4) . . ?
O2 Mo2 N8 87.3(4) . . ?
O2 Mo2 N5 88.1(4) . . ?
N8 Mo2 Mo1 136.8(2) . . ?
N5 Mo2 Mo1 134.5(2) . . ?
N5 Mo2 N8 87.9(3) . . ?
Mo7 O28 Mo9 144.9(2) . . ?
Mo8 O28 Mo7 81.81(18) . . ?
Mo8 O28 Mo9 132.9(2) . . ?
Mo5 O34 Mo16 131.5(2) . . ?
Mo5 O34 Mo7 125.3(2) . . ?
Mo16 O34 Mo7 103.09(19) . . ?
Mo16 O35 Mo7 103.1(2) . . ?
Mo15 O35 Mo16 82.21(18) . . ?
Mo15 O35 Mo7 135.3(2) . . ?
Mo7 O24 Mo8 82.91(19) . . ?
Mo16 O36 Mo15 82.28(17) . . ?
Mo16 O36 Mo11 134.8(2) . . ?
Mo15 O36 Mo11 103.4(2) . . ?
Mo11 O30 Mo5 145.3(2) . . ?
Mo12 O30 Mo5 132.3(2) . . ?
Mo12 O30 Mo11 82.13(18) . . ?
Mo15 O37 Mo11 103.0(2) . . ?
Mo9 O37 Mo15 131.3(3) . . ?
Mo9 O37 Mo11 125.6(2) . . ?
Mo5 O27 Mo6 82.23(19) . . ?
Mo5 O27 Mo8 132.4(2) . . ?
Mo6 O27 Mo8 145.0(2) . . ?
Mo6 O23 Mo5 83.8(2) . . ?
Mo8 O33 Mo14 130.9(3) . . ?
Mo8 O33 Mo10 124.8(3) . . ?
Mo14 O33 Mo10 103.7(2) . . ?
Mo13 O32 Mo6 103.7(2) . . ?
Mo14 O32 Mo6 133.8(2) . . ?
Mo14 O32 Mo13 82.6(2) . . ?
Mo9 O29 Mo12 131.7(2) . . ?
Mo9 O29 Mo10 81.8(2) . . ?
Mo10 O29 Mo12 146.3(2) . . ?
Mo12 O31 Mo6 124.8(2) . . ?
Mo12 O31 Mo13 131.5(3) . . ?
Mo13 O31 Mo6 103.6(2) . . ?
Mo11 O26 Mo12 83.2(2) . . ?
Mo13 O38 Mo14 82.2(2) . . ?
Mo13 O38 Mo10 133.4(3) . . ?
Mo14 O38 Mo10 103.7(2) . . ?
Mo10 O25 Mo9 83.4(2) . . ?
Mo1 O10 Mo4 120.2(2) 2_675 . ?
Mo1 O6 Mo2 82.4(3) . . ?
N20 N19 Mo7 115.2(4) . . ?
C14 N19 Mo7 136.9(5) . . ?
C14 N19 N20 107.6(6) . . ?
N19 N20 Mo16 116.8(4) . . ?
N21 N20 Mo16 131.7(5) . . ?
N21 N20 N19 110.8(6) . . ?
Mo3 O7 Mo2 121.1(3) . . ?
N22 N23 Mo8 123.0(5) . . ?
N24 N23 Mo8 127.0(5) . . ?
N24 N23 N22 109.9(6) . . ?
Mo3 O9 Mo4 81.6(3) . . ?
Mo4 O8 Mo3 82.8(3) . . ?
N33 N32 Mo15 116.2(4) . . ?
N31 N32 Mo15 132.7(5) . . ?
N31 N32 N33 110.3(6) . . ?
N13 N14 Mo5 122.3(4) . . ?
N15 N14 Mo5 127.2(5) . . ?
N15 N14 N13 109.9(6) . . ?
N27 N26 Mo15 121.1(4) . . ?
N25 N26 Mo15 128.1(6) . . ?
N25 N26 N27 109.6(7) . . ?
N26 N27 Mo9 122.4(5) . . ?
C17 N27 Mo9 127.7(6) . . ?
C17 N27 N26 108.5(6) . . ?
N16 N17 Mo6 116.7(6) . . ?
N18 N17 Mo6 131.3(6) . . ?
N18 N17 N16 111.8(7) . . ?
N14 N13 Mo16 121.9(4) . . ?
N14 N13 C10 107.6(6) . . ?
C10 N13 Mo16 129.5(5) . . ?
N32 N33 Mo11 115.8(4) . . ?
C21 N33 Mo11 134.5(6) . . ?
C21 N33 N32 109.3(7) . . ?
N23 N22 Mo14 120.7(4) . . ?
C16 N22 Mo14 129.0(5) . . ?
C16 N22 N23 107.8(7) . . ?
N20 N21 H21 126.8 . . ?
N20 N21 C13 106.5(6) . . ?
C13 N21 H21 126.8 . . ?
N17 N16 Mo13 115.8(5) . . ?
N17 N16 C12 107.0(9) . . ?
C12 N16 Mo13 136.7(7) . . ?
Mo2 O5 Mo1 82.9(3) . . ?
N35 N36 Mo13 121.9(5) . . ?
C23 N36 Mo13 126.0(6) . . ?
C23 N36 N35 110.1(7) . . ?
N29 N30 Mo10 115.4(6) . . ?
N29 N30 C19 110.1(8) . . ?
C19 N30 Mo10 134.4(7) . . ?
N14 N15 H15 126.4 . . ?
N14 N15 C9 107.2(7) . . ?
C9 N15 H15 126.4 . . ?
N23 N24 C15 106.3(7) . . ?
N7 N8 Mo2 122.3(5) . . ?
N7 N8 N9 110.7(8) . . ?
N9 N8 Mo2 126.9(7) . . ?
N36 N35 Mo12 122.2(5) . . ?
N34 N35 Mo12 128.1(7) . . ?
N34 N35 N36 109.6(7) . . ?
N10 N11 Mo4 123.8(6) . . ?
N12 N11 Mo4 126.5(7) . . ?
N12 N11 N10 109.7(8) . . ?
N8 N7 Mo3 124.7(6) . . ?
N8 N7 C6 108.3(7) . . ?
C6 N7 Mo3 126.9(6) . . ?
N2 N1 Mo4 124.3(6) . 2_675 ?
N2 N1 C2 107.2(10) . . ?
C2 N1 Mo4 128.4(9) . 2_675 ?
N1 N2 Mo1 122.7(6) . . ?
N3 N2 Mo1 124.7(9) . . ?
N3 N2 N1 112.6(10) . . ?
N4 N5 Mo2 124.0(7) . . ?
N6 N5 Mo2 127.5(10) . . ?
N6 N5 N4 108.5(11) . . ?
N13 C10 H10 127.1 . . ?
N13 C10 C9 105.7(7) . . ?
C9 C10 H10 127.1 . . ?
N27 C17 H17 127.0 . . ?
N27 C17 C18 105.9(8) . . ?
C18 C17 H17 127.0 . . ?
N30 N29 Mo14 117.1(5) . . ?
N28 N29 Mo14 134.9(7) . . ?
N28 N29 N30 108.0(8) . . ?
N11 N10 Mo1 123.0(6) . 2_675 ?
N11 N10 C8 108.3(10) . . ?
C8 N10 Mo1 128.8(8) . 2_675 ?
N32 N31 C22 104.9(7) . . ?
N5 N4 Mo3 122.7(7) . . ?
N5 N4 C4 109.4(11) . . ?
C4 N4 Mo3 127.7(10) . . ?
N30 C19 H19 127.5 . . ?
N30 C19 C20 105.1(10) . . ?
C20 C19 H19 127.5 . . ?
N17 N18 C11 104.1(9) . . ?
N11 N12 H12A 126.4 . . ?
N11 N12 C7 107.2(11) . . ?
C7 N12 H12A 126.4 . . ?
N26 N25 H25 127.0 . . ?
N26 N25 C18 106.0(7) . . ?
C18 N25 H25 127.0 . . ?
N19 C14 H14 126.7 . . ?
N19 C14 C13 106.5(7) . . ?
C13 C14 H14 126.7 . . ?
N15 C9 C10 109.5(8) . . ?
N15 C9 H9 125.2 . . ?
C10 C9 H9 125.2 . . ?
N22 C16 H16 126.4 . . ?
N22 C16 C15 107.3(7) . . ?
C15 C16 H16 126.4 . . ?
N21 C13 C14 108.6(7) . . ?
N21 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
N29 N28 H28 126.1 . . ?
N29 N28 C20 107.8(9) . . ?
C20 N28 H28 126.1 . . ?
N1 C2 H2 126.6 . . ?
N1 C2 C1 106.8(11) . . ?
C1 C2 H2 126.6 . . ?
N8 N9 H9A 126.8 . . ?
N8 N9 C5 106.4(9) . . ?
C5 N9 H9A 126.8 . . ?
N36 C23 H23 127.2 . . ?
N36 C23 C24 105.7(9) . . ?
C24 C23 H23 127.2 . . ?
N9 C5 H5 125.7 . . ?
N9 C5 C6 108.5(9) . . ?
C6 C5 H5 125.7 . . ?
N7 C6 C5 106.1(9) . . ?
N7 C6 H6 127.0 . . ?
C5 C6 H6 127.0 . . ?
N24 C15 C16 108.7(8) . . ?
N24 C15 H15A 125.6 . . ?
C16 C15 H15A 125.6 . . ?
C19 C20 H20 125.5 . . ?
N28 C20 C19 109.0(10) . . ?
N28 C20 H20 125.5 . . ?
N31 C22 H22 125.0 . . ?
C21 C22 N31 110.0(7) . . ?
C21 C22 H22 125.0 . . ?
N10 C8 H8 127.0 . . ?
N10 C8 C7 106.1(10) . . ?
C7 C8 H8 127.0 . . ?
N33 C21 C22 105.5(8) . . ?
N33 C21 H21A 127.3 . . ?
C22 C21 H21A 127.3 . . ?
N12 C7 C8 108.8(10) . . ?
N12 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
C17 C18 H18 125.0 . . ?
N25 C18 C17 110.0(8) . . ?
N25 C18 H18 125.0 . . ?
N16 C12 H12 126.7 . . ?
N16 C12 C11 106.5(9) . . ?
C11 C12 H12 126.7 . . ?
N2 N3 H3 128.1 . . ?
N2 N3 C1 103.9(12) . . ?
C1 N3 H3 128.1 . . ?
N18 C11 H11 124.7 . . ?
C12 C11 N18 110.6(9) . . ?
C12 C11 H11 124.7 . . ?
N35 N34 C24 105.0(9) . . ?
N4 C4 H4 126.6 . . ?
N4 C4 C3 106.9(14) . . ?
C3 C4 H4 126.6 . . ?
C2 C1 N3 109.5(11) . . ?
C2 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
C23 C24 N34 109.5(9) . . ?
C23 C24 H24 125.2 . . ?
N34 C24 H24 125.2 . . ?
N5 N6 H6A 126.2 . . ?
N5 N6 C3 107.5(15) . . ?
C3 N6 H6A 126.2 . . ?
C4 C3 N6 107.6(13) . . ?
C4 C3 H3A 126.2 . . ?
N6 C3 H3A 126.2 . . ?

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
Mo5 N14 N13 Mo16 18.0(7) . . . . ?
Mo5 N14 N13 C10 -172.1(5) . . . . ?
Mo5 N14 N15 C9 171.5(6) . . . . ?
Mo16 N20 N21 C13 -170.2(6) . . . . ?
Mo16 N13 C10 C9 169.3(6) . . . . ?
Mo7 N19 N20 Mo16 -3.9(6) . . . . ?
Mo7 N19 N20 N21 -175.6(5) . . . . ?
Mo7 N19 C14 C13 174.3(6) . . . . ?
Mo15 N32 N33 Mo11 -3.4(7) . . . . ?
Mo15 N32 N33 C21 170.5(6) . . . . ?
Mo15 N32 N31 C22 -169.4(7) . . . . ?
Mo15 N26 N27 Mo9 22.4(8) . . . . ?
Mo15 N26 N27 C17 -170.1(6) . . . . ?
Mo15 N26 N25 C18 168.0(7) . . . . ?
Mo6 N17 N16 Mo13 2.6(7) . . . . ?
Mo6 N17 N16 C12 175.2(6) . . . . ?
Mo6 N17 N18 C11 -175.5(7) . . . . ?
Mo8 N23 N22 Mo14 -21.2(8) . . . . ?
Mo8 N23 N22 C16 175.1(6) . . . . ?
Mo8 N23 N24 C15 -174.3(6) . . . . ?
Mo11 N33 C21 C22 173.5(7) . . . . ?
Mo9 N27 C17 C18 168.7(7) . . . . ?
Mo12 N35 N34 C24 -177.0(9) . . . . ?
Mo13 N16 C12 C11 171.7(8) . . . . ?
Mo13 N36 N35 Mo12 -16.3(10) . . . . ?
Mo13 N36 N35 N34 166.8(8) . . . . ?
Mo13 N36 C23 C24 -166.7(9) . . . . ?
Mo14 N22 C16 C15 -162.5(7) . . . . ?
Mo14 N29 N28 C20 179.5(7) . . . . ?
Mo10 N30 N29 Mo14 4.3(7) . . . . ?
Mo10 N30 N29 N28 -176.3(5) . . . . ?
Mo10 N30 C19 C20 175.0(7) . . . . ?
Mo3 N7 C6 C5 -177.0(7) . . . . ?
Mo3 N4 C4 C3 176.1(10) . . . . ?
Mo4 N11 N10 Mo1 0.9(10) . . . 2_675 ?
Mo4 N11 N10 C8 179.2(6) . . . . ?
Mo4 N11 N12 C7 -178.6(8) . . . . ?
Mo4 N1 N2 Mo1 2.1(9) 2_675 . . . ?
Mo4 N1 N2 N3 -176.6(6) 2_675 . . . ?
Mo4 N1 C2 C1 176.5(7) 2_675 . . . ?
Mo1 N2 N3 C1 -179.4(6) . . . . ?
Mo1 N10 C8 C7 177.9(7) 2_675 . . . ?
Mo2 N8 N7 Mo3 -1.3(10) . . . . ?
Mo2 N8 N7 C6 -178.0(6) . . . . ?
Mo2 N8 N9 C5 178.7(7) . . . . ?
Mo2 N5 N4 Mo3 4.8(11) . . . . ?
Mo2 N5 N4 C4 -179.7(7) . . . . ?
Mo2 N5 N6 C3 178.7(10) . . . . ?
N19 N20 N21 C13 -0.1(9) . . . . ?
N19 C14 C13 N21 -0.3(11) . . . . ?
N20 N19 C14 C13 0.2(10) . . . . ?
N20 N21 C13 C14 0.3(10) . . . . ?
N23 N22 C16 C15 -0.5(11) . . . . ?
N23 N24 C15 C16 -0.9(12) . . . . ?
N32 N33 C21 C22 1.2(10) . . . . ?
N32 N31 C22 C21 1.4(11) . . . . ?
N14 N13 C10 C9 0.5(9) . . . . ?
N14 N15 C9 C10 -0.2(11) . . . . ?
N26 N27 C17 C18 2.1(11) . . . . ?
N26 N25 C18 C17 0.5(13) . . . . ?
N27 N26 N25 C18 0.8(10) . . . . ?
N27 C17 C18 N25 -1.6(13) . . . . ?
N17 N16 C12 C11 1.4(11) . . . . ?
N17 N18 C11 C12 1.6(13) . . . . ?
N13 N14 N15 C9 0.5(9) . . . . ?
N13 C10 C9 N15 -0.2(10) . . . . ?
N33 N32 N31 C22 -0.7(10) . . . . ?
N22 N23 N24 C15 0.5(10) . . . . ?
N22 C16 C15 N24 0.9(12) . . . . ?
N16 N17 N18 C11 -0.7(11) . . . . ?
N16 C12 C11 N18 -1.9(13) . . . . ?
N36 N35 N34 C24 -0.3(15) . . . . ?
N36 C23 C24 N34 2.3(18) . . . . ?
N30 N29 N28 C20 0.3(10) . . . . ?
N30 C19 C20 N28 0.5(12) . . . . ?
N15 N14 N13 Mo16 -170.4(5) . . . . ?
N15 N14 N13 C10 -0.6(8) . . . . ?
N24 N23 N22 Mo14 163.7(5) . . . . ?
N24 N23 N22 C16 0.0(9) . . . . ?
N8 N7 C6 C5 -0.4(11) . . . . ?
N8 N9 C5 C6 -2.0(13) . . . . ?
N35 N36 C23 C24 -2.5(14) . . . . ?
N35 N34 C24 C23 -1.2(18) . . . . ?
N11 N10 C8 C7 -0.3(11) . . . . ?
N11 N12 C7 C8 -1.3(13) . . . . ?
N7 N8 N9 C5 1.8(12) . . . . ?
N1 N2 N3 C1 -0.7(11) . . . . ?
N1 C2 C1 N3 0.7(12) . . . . ?
N2 N1 C2 C1 -1.1(11) . . . . ?
N2 N3 C1 C2 0.0(12) . . . . ?
N5 N4 C4 C3 0.8(14) . . . . ?
N5 N6 C3 C4 1.7(18) . . . . ?
N29 N30 C19 C20 -0.3(10) . . . . ?
N29 N28 C20 C19 -0.5(12) . . . . ?
N10 N11 N12 C7 1.1(12) . . . . ?
N10 C8 C7 N12 1.0(13) . . . . ?
N31 N32 N33 Mo11 -174.2(5) . . . . ?
N31 N32 N33 C21 -0.3(10) . . . . ?
N31 C22 C21 N33 -1.7(12) . . . . ?
N4 N5 N6 C3 -1.2(15) . . . . ?
N4 C4 C3 N6 -1.5(17) . . . . ?
C19 N30 N29 Mo14 -179.3(6) . . . . ?
C19 N30 N29 N28 0.0(9) . . . . ?
N18 N17 N16 Mo13 -173.0(6) . . . . ?
N18 N17 N16 C12 -0.5(10) . . . . ?
N12 N11 N10 Mo1 -178.9(6) . . . 2_675 ?
N12 N11 N10 C8 -0.5(11) . . . . ?
N25 N26 N27 Mo9 -169.3(5) . . . . ?
N25 N26 N27 C17 -1.8(9) . . . . ?
C14 N19 N20 Mo16 171.7(5) . . . . ?
C14 N19 N20 N21 -0.1(8) . . . . ?
C2 N1 N2 Mo1 179.9(6) . . . . ?
C2 N1 N2 N3 1.2(10) . . . . ?
N9 N8 N7 Mo3 175.9(7) . . . . ?
N9 N8 N7 C6 -0.8(11) . . . . ?
N9 C5 C6 N7 1.5(13) . . . . ?
C23 N36 N35 Mo12 178.7(8) . . . . ?
C23 N36 N35 N34 1.8(13) . . . . ?
N6 N5 N4 Mo3 -175.3(8) . . . . ?
N6 N5 N4 C4 0.3(12) . . . . ?

_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 -0.127 -0.564 -0.035 2223.7 951.4 '88 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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.380
