# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2126226'
loop_
_audit_author_name
_audit_author_address
'Zhang Yue'
;Bohai university
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 Mo N4 O7 Zn'
_chemical_formula_sum            'C25 H18 Mo N4 O7 Zn'
_chemical_formula_weight         647.74
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.8870(8)
_cell_length_b                   11.7908(5)
_cell_length_c                   10.2014(4)
_cell_angle_alpha                90
_cell_angle_beta                 84.2890(10)
_cell_angle_gamma                90
_cell_volume                     2380.19(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.069
_diffrn_reflns_theta_min         1.029
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4610
_reflns_number_total             5787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.088
_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)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0924
_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:
 N2(H2), N3(H3), C1(H1), C20(H20), C22(H22), C24(H24), C25(H25), C13(H13),
 C7(H7), C15(H15), C2(H2A), C17(H17), C9(H9), C19(H19), C5(H5), C21(H21),
 C23(H23), 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
Mo1 Mo 0.93601(2) 0.07075(2) -0.19983(2) 0.01793(8) Uani 1 1 d . . . . .
Zn1 Zn 0.98804(2) 0.31217(3) -0.38884(3) 0.01936(9) Uani 1 1 d . . . . .
O1 O 0.97959(11) 0.15261(18) -0.3274(2) 0.0278(5) Uani 1 1 d . . . . .
O4 O 0.85079(11) 0.0698(2) -0.2189(2) 0.0319(5) Uani 1 1 d . . . . .
O6 O 0.94727(12) 0.1273(2) -0.0445(2) 0.0332(5) Uani 1 1 d . . . . .
O7 O 0.27985(13) 0.2089(2) 0.6461(3) 0.0476(7) Uani 1 1 d . . . . .
O2 O 0.96551(12) -0.06939(18) -0.2093(2) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.72420(13) 0.3605(3) 0.1207(2) 0.0490(7) Uani 1 1 d . . . . .
N1 N 0.89566(12) 0.3538(2) -0.2665(2) 0.0232(5) Uani 1 1 d . . . . .
N4 N 0.07968(13) 0.2227(2) 0.9867(2) 0.0251(6) Uani 1 1 d . . . . .
N2 N 0.67839(14) 0.4855(2) -0.0143(3) 0.0347(7) Uani 1 1 d . . . . .
H2 H 0.686089 0.518386 -0.089519 0.042 Uiso 1 1 calc R U . . .
O3 O 0.40085(16) 0.7030(3) 0.2188(3) 0.0628(9) Uani 1 1 d . . . . .
N3 N 0.25350(14) 0.3968(2) 0.6546(3) 0.0321(7) Uani 1 1 d . . . . .
H3 H 0.225739 0.444029 0.695065 0.039 Uiso 1 1 calc R U . . .
C1 C 0.84773(16) 0.3850(3) -0.0459(3) 0.0253(7) Uani 1 1 d . . . . .
H1 H 0.853859 0.391596 0.042942 0.030 Uiso 1 1 calc R U . . .
C4 C 0.61791(16) 0.5172(3) 0.0621(3) 0.0290(7) Uani 1 1 d . . . . .
C6 C 0.30072(15) 0.4446(3) 0.5572(3) 0.0265(7) Uani 1 1 d . . . . .
C8 C 0.78320(15) 0.3908(3) -0.0879(3) 0.0249(7) Uani 1 1 d . . . . .
C10 C 0.38945(16) 0.5525(3) 0.3672(3) 0.0297(7) Uani 1 1 d . . . . .
C12 C 0.24581(17) 0.2869(3) 0.6933(3) 0.0306(7) Uani 1 1 d . . . . .
C14 C 0.72526(16) 0.4105(3) 0.0164(3) 0.0291(7) Uani 1 1 d . . . . .
C16 C 0.18937(16) 0.2670(3) 0.8005(3) 0.0244(6) Uani 1 1 d . . . . .
C18 C 0.49480(16) 0.5811(3) 0.1953(3) 0.0299(7) Uani 1 1 d . . . . .
C20 C 0.53417(17) 0.4976(3) 0.2458(3) 0.0359(8) Uani 1 1 d . . . . .
H20 H 0.519240 0.463294 0.325458 0.043 Uiso 1 1 calc R U . . .
C22 C 0.51909(17) 0.6344(3) 0.0781(4) 0.0347(8) Uani 1 1 d . . . . .
H22 H 0.493886 0.691935 0.044248 0.042 Uiso 1 1 calc R U . . .
C24 C 0.57937(17) 0.6033(3) 0.0125(3) 0.0338(8) Uani 1 1 d . . . . .
H24 H 0.594894 0.639598 -0.065654 0.041 Uiso 1 1 calc R U . . .
C25 C 0.59530(17) 0.4644(3) 0.1797(3) 0.0358(8) Uani 1 1 d . . . . .
H25 H 0.620815 0.407456 0.213837 0.043 Uiso 1 1 calc R U . . .
C13 C 0.10945(16) 0.3231(3) 0.9785(3) 0.0270(7) Uani 1 1 d . . . . .
H13 H 0.092668 0.379586 1.036478 0.032 Uiso 1 1 calc R U . . .
C7 C 0.30622(17) 0.5615(3) 0.5557(3) 0.0310(7) Uani 1 1 d . . . . .
H7 H 0.280604 0.604319 0.618939 0.037 Uiso 1 1 calc R U . . .
C15 C 0.83355(16) 0.3541(3) -0.3051(3) 0.0292(7) Uani 1 1 d . . . . .
H15 H 0.828552 0.340217 -0.393370 0.035 Uiso 1 1 calc R U . . .
C2 C 0.33992(18) 0.3804(3) 0.4634(3) 0.0353(8) Uani 1 1 d . . . . .
H2A H 0.336477 0.301768 0.463030 0.042 Uiso 1 1 calc R U . . .
C17 C 0.38429(17) 0.4359(3) 0.3704(3) 0.0352(8) Uani 1 1 d . . . . .
H17 H 0.411093 0.393245 0.308830 0.042 Uiso 1 1 calc R U . . .
C9 C 0.16403(17) 0.3491(3) 0.8889(3) 0.0297(7) Uani 1 1 d . . . . .
H9 H 0.183486 0.420811 0.888056 0.036 Uiso 1 1 calc R U . . .
C19 C 0.34930(17) 0.6149(3) 0.4614(3) 0.0322(8) Uani 1 1 d . . . . .
H19 H 0.351724 0.693678 0.460418 0.039 Uiso 1 1 calc R U . . .
C5 C 0.90180(16) 0.3695(3) -0.1377(3) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.944912 0.369689 -0.109809 0.030 Uiso 1 1 calc R U . . .
C21 C 0.77599(16) 0.3743(3) -0.2197(3) 0.0303(7) Uani 1 1 d . . . . .
H21 H 0.733551 0.376626 -0.250526 0.036 Uiso 1 1 calc R U . . .
C11 C 0.42761(18) 0.6184(3) 0.2583(4) 0.0371(8) Uani 1 1 d . . . . .
C23 C 0.16027(18) 0.1605(3) 0.8114(4) 0.0364(8) Uani 1 1 d . . . . .
H23 H 0.176695 0.102142 0.755817 0.044 Uiso 1 1 calc R U . . .
C3 C 0.10698(18) 0.1415(3) 0.9049(3) 0.0361(8) Uani 1 1 d . . . . .
H3A H 0.088735 0.068872 0.912233 0.043 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
Mo1 O1 1.775(2) . ?
Mo1 O4 1.725(2) . ?
Mo1 O6 1.754(2) . ?
Mo1 O2 1.753(2) . ?
Zn1 O1 1.985(2) . ?
Zn1 O6 1.986(2) 4_565 ?
Zn1 O2 1.998(2) 2_754 ?
Zn1 N1 2.172(2) . ?
Zn1 N4 2.154(2) 4_664 ?
O7 C12 1.212(4) . ?
O5 C14 1.215(4) . ?
N1 C15 1.333(4) . ?
N1 C5 1.344(4) . ?
N4 C13 1.323(4) . ?
N4 C3 1.348(4) . ?
N2 H2 0.8600 . ?
N2 C4 1.416(4) . ?
N2 C14 1.345(4) . ?
O3 C11 1.218(4) . ?
N3 H3 0.8600 . ?
N3 C6 1.415(4) . ?
N3 C12 1.359(4) . ?
C1 H1 0.9300 . ?
C1 C8 1.394(4) . ?
C1 C5 1.366(4) . ?
C4 C24 1.397(5) . ?
C4 C25 1.386(4) . ?
C6 C7 1.383(4) . ?
C6 C2 1.395(4) . ?
C8 C14 1.507(4) . ?
C8 C21 1.380(4) . ?
C10 C17 1.378(5) . ?
C10 C19 1.396(4) . ?
C10 C11 1.499(4) . ?
C12 C16 1.505(4) . ?
C16 C9 1.383(4) . ?
C16 C23 1.382(5) . ?
C18 C20 1.388(5) . ?
C18 C22 1.394(4) . ?
C18 C11 1.490(4) . ?
C20 H20 0.9300 . ?
C20 C25 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C24 1.364(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C13 C9 1.382(4) . ?
C7 H7 0.9300 . ?
C7 C19 1.375(4) . ?
C15 H15 0.9300 . ?
C15 C21 1.389(4) . ?
C2 H2A 0.9300 . ?
C2 C17 1.393(4) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C23 C3 1.372(4) . ?
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
O4 Mo1 O1 109.53(11) . . ?
O4 Mo1 O6 108.63(11) . . ?
O4 Mo1 O2 108.37(11) . . ?
O6 Mo1 O1 111.01(10) . . ?
O2 Mo1 O1 109.62(10) . . ?
O2 Mo1 O6 109.63(11) . . ?
O1 Zn1 O6 124.38(10) . 4_565 ?
O1 Zn1 O2 122.22(9) . 2_754 ?
O1 Zn1 N1 89.58(9) . . ?
O1 Zn1 N4 92.61(9) . 4_664 ?
O6 Zn1 O2 113.29(10) 4_565 2_754 ?
O6 Zn1 N1 89.36(9) 4_565 . ?
O6 Zn1 N4 89.20(10) 4_565 4_664 ?
O2 Zn1 N1 87.75(10) 2_754 . ?
O2 Zn1 N4 91.27(10) 2_754 4_664 ?
N4 Zn1 N1 177.79(10) 4_664 . ?
Mo1 O1 Zn1 140.06(12) . . ?
Mo1 O6 Zn1 163.33(14) . 4_566 ?
Mo1 O2 Zn1 143.17(14) . 2_744 ?
C15 N1 Zn1 125.9(2) . . ?
C15 N1 C5 117.7(3) . . ?
C5 N1 Zn1 116.0(2) . . ?
C13 N4 Zn1 123.7(2) . 4_467 ?
C13 N4 C3 116.5(3) . . ?
C3 N4 Zn1 119.6(2) . 4_467 ?
C4 N2 H2 116.0 . . ?
C14 N2 H2 116.0 . . ?
C14 N2 C4 128.0(3) . . ?
C6 N3 H3 115.4 . . ?
C12 N3 H3 115.4 . . ?
C12 N3 C6 129.2(3) . . ?
C8 C1 H1 120.6 . . ?
C5 C1 H1 120.6 . . ?
C5 C1 C8 118.8(3) . . ?
C24 C4 N2 117.3(3) . . ?
C25 C4 N2 122.8(3) . . ?
C25 C4 C24 119.8(3) . . ?
C7 C6 N3 116.8(3) . . ?
C7 C6 C2 119.7(3) . . ?
C2 C6 N3 123.5(3) . . ?
C1 C8 C14 117.0(3) . . ?
C21 C8 C1 118.7(3) . . ?
C21 C8 C14 124.3(3) . . ?
C17 C10 C19 118.3(3) . . ?
C17 C10 C11 124.4(3) . . ?
C19 C10 C11 116.7(3) . . ?
O7 C12 N3 124.4(3) . . ?
O7 C12 C16 121.1(3) . . ?
N3 C12 C16 114.5(3) . . ?
O5 C14 N2 124.8(3) . . ?
O5 C14 C8 119.3(3) . . ?
N2 C14 C8 115.9(3) . . ?
C9 C16 C12 124.1(3) . . ?
C23 C16 C12 118.4(3) . . ?
C23 C16 C9 117.4(3) . . ?
C20 C18 C22 118.5(3) . . ?
C20 C18 C11 124.3(3) . . ?
C22 C18 C11 117.2(3) . . ?
C18 C20 H20 119.4 . . ?
C25 C20 C18 121.3(3) . . ?
C25 C20 H20 119.4 . . ?
C18 C22 H22 119.6 . . ?
C24 C22 C18 120.8(3) . . ?
C24 C22 H22 119.6 . . ?
C4 C24 H24 119.8 . . ?
C22 C24 C4 120.3(3) . . ?
C22 C24 H24 119.8 . . ?
C4 C25 C20 119.2(3) . . ?
C4 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
N4 C13 H13 118.1 . . ?
N4 C13 C9 123.8(3) . . ?
C9 C13 H13 118.1 . . ?
C6 C7 H7 119.8 . . ?
C19 C7 C6 120.5(3) . . ?
C19 C7 H7 119.8 . . ?
N1 C15 H15 118.5 . . ?
N1 C15 C21 123.0(3) . . ?
C21 C15 H15 118.5 . . ?
C6 C2 H2A 120.5 . . ?
C17 C2 C6 119.0(3) . . ?
C17 C2 H2A 120.5 . . ?
C10 C17 C2 121.7(3) . . ?
C10 C17 H17 119.2 . . ?
C2 C17 H17 119.2 . . ?
C16 C9 H9 120.4 . . ?
C13 C9 C16 119.2(3) . . ?
C13 C9 H9 120.4 . . ?
C10 C19 H19 119.5 . . ?
C7 C19 C10 120.9(3) . . ?
C7 C19 H19 119.5 . . ?
N1 C5 C1 123.1(3) . . ?
N1 C5 H5 118.4 . . ?
C1 C5 H5 118.4 . . ?
C8 C21 C15 118.5(3) . . ?
C8 C21 H21 120.8 . . ?
C15 C21 H21 120.8 . . ?
O3 C11 C10 117.7(3) . . ?
O3 C11 C18 120.1(3) . . ?
C18 C11 C10 122.2(3) . . ?
C16 C23 H23 120.2 . . ?
C3 C23 C16 119.5(3) . . ?
C3 C23 H23 120.2 . . ?
N4 C3 C23 123.4(3) . . ?
N4 C3 H3A 118.3 . . ?
C23 C3 H3A 118.3 . . ?

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
Zn1 N1 C15 C21 175.6(2) . . . . ?
Zn1 N1 C5 C1 -173.3(2) . . . . ?
Zn1 N4 C13 C9 -172.9(3) 4_467 . . . ?
Zn1 N4 C3 C23 171.9(3) 4_467 . . . ?
O1 Mo1 O6 Zn1 -53.0(5) . . . 4_566 ?
O1 Mo1 O2 Zn1 117.7(2) . . . 2_744 ?
O4 Mo1 O1 Zn1 67.4(2) . . . . ?
O4 Mo1 O6 Zn1 -173.5(5) . . . 4_566 ?
O4 Mo1 O2 Zn1 -122.8(2) . . . 2_744 ?
O6 Mo1 O1 Zn1 -52.6(2) . . . . ?
O6 Mo1 O2 Zn1 -4.4(3) . . . 2_744 ?
O7 C12 C16 C9 157.0(4) . . . . ?
O7 C12 C16 C23 -23.6(5) . . . . ?
O2 Mo1 O1 Zn1 -173.83(19) . . . . ?
O2 Mo1 O6 Zn1 68.3(5) . . . 4_566 ?
N1 C15 C21 C8 -2.3(5) . . . . ?
N4 C13 C9 C16 0.8(5) . . . . ?
N2 C4 C24 C22 177.1(3) . . . . ?
N2 C4 C25 C20 -177.5(3) . . . . ?
N3 C6 C7 C19 -177.8(3) . . . . ?
N3 C6 C2 C17 179.1(3) . . . . ?
N3 C12 C16 C9 -24.2(5) . . . . ?
N3 C12 C16 C23 155.2(3) . . . . ?
C1 C8 C14 O5 -41.9(5) . . . . ?
C1 C8 C14 N2 137.0(3) . . . . ?
C1 C8 C21 C15 -0.9(5) . . . . ?
C4 N2 C14 O5 -3.7(6) . . . . ?
C4 N2 C14 C8 177.5(3) . . . . ?
C6 N3 C12 O7 -0.9(6) . . . . ?
C6 N3 C12 C16 -179.7(3) . . . . ?
C6 C7 C19 C10 -1.5(5) . . . . ?
C6 C2 C17 C10 -1.2(6) . . . . ?
C8 C1 C5 N1 -3.4(5) . . . . ?
C12 N3 C6 C7 -167.5(4) . . . . ?
C12 N3 C6 C2 13.8(6) . . . . ?
C12 C16 C9 C13 176.3(3) . . . . ?
C12 C16 C23 C3 -177.4(3) . . . . ?
C14 N2 C4 C24 175.7(3) . . . . ?
C14 N2 C4 C25 -6.1(6) . . . . ?
C14 C8 C21 C15 -178.3(3) . . . . ?
C16 C23 C3 N4 1.5(6) . . . . ?
C18 C20 C25 C4 1.1(6) . . . . ?
C18 C22 C24 C4 -0.1(6) . . . . ?
C20 C18 C22 C24 1.7(5) . . . . ?
C20 C18 C11 O3 169.2(4) . . . . ?
C20 C18 C11 C10 -13.3(6) . . . . ?
C22 C18 C20 C25 -2.2(5) . . . . ?
C22 C18 C11 O3 -10.7(6) . . . . ?
C22 C18 C11 C10 166.8(3) . . . . ?
C24 C4 C25 C20 0.6(5) . . . . ?
C25 C4 C24 C22 -1.1(6) . . . . ?
C13 N4 C3 C23 -3.8(5) . . . . ?
C7 C6 C2 C17 0.4(5) . . . . ?
C15 N1 C5 C1 0.2(5) . . . . ?
C2 C6 C7 C19 0.9(5) . . . . ?
C17 C10 C19 C7 0.6(5) . . . . ?
C17 C10 C11 O3 136.3(4) . . . . ?
C17 C10 C11 C18 -41.3(6) . . . . ?
C9 C16 C23 C3 2.0(5) . . . . ?
C19 C10 C17 C2 0.7(6) . . . . ?
C19 C10 C11 O3 -34.6(5) . . . . ?
C19 C10 C11 C18 147.8(4) . . . . ?
C5 N1 C15 C21 2.7(5) . . . . ?
C5 C1 C8 C14 -178.8(3) . . . . ?
C5 C1 C8 C21 3.6(5) . . . . ?
C21 C8 C14 O5 135.6(4) . . . . ?
C21 C8 C14 N2 -45.5(5) . . . . ?
C11 C10 C17 C2 -170.0(3) . . . . ?
C11 C10 C19 C7 172.1(3) . . . . ?
C11 C18 C20 C25 177.9(4) . . . . ?
C11 C18 C22 C24 -178.4(4) . . . . ?
C23 C16 C9 C13 -3.1(5) . . . . ?
C3 N4 C13 C9 2.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2126227'
loop_
_audit_author_name
_audit_author_address
'Zhang Yue'
;Bohai university
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H40 Cr2 Mo12 N8 O56 Zn, Cr2 H8 Mo12 O52 Zn, 4(C25 H18 N4 O3), 4(H2 O), 3.5(O)'
_chemical_formula_sum            'C150 H128 Cr4 Mo24 N24 O128 Zn2'
_chemical_formula_weight         6956.06
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   12.0142(5)
_cell_length_b                   19.6645(9)
_cell_length_c                   22.4864(11)
_cell_angle_alpha                81.3870(10)
_cell_angle_beta                 76.8240(10)
_cell_angle_gamma                89.5660(10)
_cell_volume                     5112.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4631
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         0.941
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15341
_reflns_number_total             25399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         25399
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.008
_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)+(0.0606P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn1-H1WA \\sim Zn1-H1WB
 with sigma of 0.02
 Zn2-H2WA \\sim Zn2-H2WB
 with sigma of 0.02
3. Others
 Fixed Sof: O7W(0.75)
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O5W(H5WA,H5WB), O29(H29A,H29B)
4.b Rotating group:
 O3W(H3WA,H3WB)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N10(H10), N12(H12A), N3(H3), C4(H4), C10(H10A), N9(H9A), C12(H12),
 C14(H14), C24(H24), C30(H30), C32(H32), C38(H38), C40(H40), C42(H42), C44(H44),
  C46(H46), C48(H48), C50(H50), C56(H56), C58(H58), C60(H60), C62(H62),
 C64(H64), C66(H66), C68(H68), C70(H70), C74(H74), C19(H19), C39(H39), C5(H5),
 C41(H41), C43(H43), C45(H45), C47(H47), C3(H3A), C49(H49), C51(H51), C53(H53),
 C27(H27), C7(H7), C57(H57), C59(H59), C15(H15), C63(H63), C2(H2), C65(H65),
 N11(H11), C33(H33), C69(H69), C35(H35), C71(H71), C9(H9), C73(H73)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.26552(4) 0.10090(3) 0.78696(3) 0.01672(12) Uani 1 1 d . . . . .
Mo4 Mo 0.08306(4) 0.34615(3) 0.61072(3) 0.01760(12) Uani 1 1 d . . . . .
Mo6 Mo -0.13620(4) 0.20710(3) 0.85087(3) 0.01816(12) Uani 1 1 d . . . . .
Mo8 Mo 0.02876(4) 0.34201(3) 0.75613(3) 0.01685(12) Uani 1 1 d . . . . .
Mo10 Mo 0.23326(4) 0.10761(3) 0.78711(3) 0.01777(12) Uani 1 1 d . . . . .
Mo12 Mo -0.21059(4) 0.11182(3) 0.63461(3) 0.01838(12) Uani 1 1 d . . . . .
Mo3 Mo -0.04499(5) 0.23870(3) 0.54454(3) 0.01976(13) Uani 1 1 d . . . . .
Mo7 Mo 0.58184(4) 0.35616(3) 0.61756(3) 0.01957(13) Uani 1 1 d . . . . .
Mo2 Mo 0.53432(5) 0.33716(3) 0.76462(3) 0.01980(13) Uani 1 1 d . . . . .
Mo9 Mo 0.29903(5) 0.11309(3) 0.63624(3) 0.01964(13) Uani 1 1 d . . . . .
Mo5 Mo 0.34054(5) 0.22523(3) 0.85239(3) 0.02015(13) Uani 1 1 d . . . . .
Mo11 Mo 0.47351(5) 0.23258(3) 0.54635(3) 0.02411(14) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.500000 0.500000 0.0223(2) Uani 1 2 d DS . P . .
Zn2 Zn 0.500000 0.500000 0.500000 0.0374(3) Uani 1 2 d DS . P . .
Cr1 Cr -0.09001(8) 0.22800(5) 0.69772(4) 0.01217(19) Uani 1 1 d . . . . .
Cr2 Cr 0.41241(8) 0.23217(5) 0.69935(5) 0.0152(2) Uani 1 1 d . . . . .
O22 O 0.5629(3) 0.2742(2) 0.6948(2) 0.0175(9) Uani 1 1 d . . . . .
O4 O 0.0601(3) 0.2701(2) 0.68926(19) 0.0164(9) Uani 1 1 d . . . . .
O6 O -0.0892(3) 0.15351(19) 0.76713(19) 0.0161(9) Uani 1 1 d . . . . .
O8 O -0.1361(3) 0.28419(19) 0.76535(18) 0.0140(9) Uani 1 1 d . . . . .
O10 O 0.4167(3) 0.2989(2) 0.6238(2) 0.0202(10) Uani 1 1 d . . . . .
O12 O -0.0443(3) 0.16751(19) 0.63424(19) 0.0171(9) Uani 1 1 d . . . . .
O14 O -0.2478(3) 0.18881(19) 0.70607(19) 0.0156(9) Uani 1 1 d . . . . .
O16 O 0.4043(3) 0.1627(2) 0.77443(19) 0.0172(9) Uani 1 1 d . . . . .
O18 O -0.0967(3) 0.29859(19) 0.62724(19) 0.0166(9) Uani 1 1 d . . . . .
O20 O 0.4631(3) 0.1675(2) 0.6399(2) 0.0191(9) Uani 1 1 d . . . . .
O1 O 0.0413(4) 0.4132(2) 0.5612(2) 0.0224(10) Uani 1 1 d . . . . .
O24 O -0.1976(3) 0.1977(2) 0.5767(2) 0.0214(10) Uani 1 1 d . . . . .
O26 O 0.2564(3) 0.1930(2) 0.7021(2) 0.0182(9) Uani 1 1 d . . . . .
O28 O -0.1971(3) 0.0642(2) 0.7139(2) 0.0202(10) Uani 1 1 d . . . . .
O30 O 0.4976(4) 0.2596(2) 0.8266(2) 0.0226(10) Uani 1 1 d . . . . .
O32 O -0.0880(4) 0.1384(2) 0.8923(2) 0.0287(11) Uani 1 1 d . . . . .
O34 O -0.2742(3) 0.1740(2) 0.8382(2) 0.0197(9) Uani 1 1 d . . . . .
O36 O 0.5224(4) 0.3987(2) 0.6859(2) 0.0236(10) Uani 1 1 d . . . . .
O38 O 0.3591(3) 0.2945(2) 0.7597(2) 0.0202(10) Uani 1 1 d . . . . .
O40 O 0.3100(4) 0.0684(2) 0.7180(2) 0.0224(10) Uani 1 1 d . . . . .
O42 O 0.0207(3) 0.2517(2) 0.81783(19) 0.0181(9) Uani 1 1 d . . . . .
O44 O 0.2064(3) 0.1878(2) 0.8310(2) 0.0201(10) Uani 1 1 d . . . . .
O46 O 0.0931(3) 0.2759(2) 0.56078(19) 0.0208(10) Uani 1 1 d . . . . .
O48 O 0.0144(3) 0.3939(2) 0.6822(2) 0.0197(9) Uani 1 1 d . . . . .
O50 O 0.2607(4) 0.0475(2) 0.8445(2) 0.0260(11) Uani 1 1 d . . . . .
O52 O 0.2256(3) 0.3631(2) 0.6051(2) 0.0259(11) Uani 1 1 d . . . . .
O54 O -0.3518(3) 0.0948(2) 0.6388(2) 0.0262(11) Uani 1 1 d . . . . .
O56 O 0.6146(3) 0.2740(2) 0.5680(2) 0.0235(10) Uani 1 1 d . . . . .
O58 O 0.0938(3) 0.0911(2) 0.7862(2) 0.0265(11) Uani 1 1 d . . . . .
O60 O -0.2363(4) 0.0345(2) 0.8393(2) 0.0271(11) Uani 1 1 d . . . . .
O62 O 0.4617(4) 0.3991(2) 0.8048(2) 0.0280(11) Uani 1 1 d . . . . .
O2 O 0.5393(4) 0.4146(2) 0.5618(2) 0.0302(11) Uani 1 1 d . . . . .
O27 O 0.7270(4) 0.3713(2) 0.6055(2) 0.0285(11) Uani 1 1 d . . . . .
O33 O 0.1561(4) 0.0999(2) 0.6401(2) 0.0278(11) Uani 1 1 d . . . . .
O17 O -0.0473(4) 0.3917(2) 0.8066(2) 0.0263(11) Uani 1 1 d . . . . .
O35 O 0.3239(4) 0.1925(2) 0.5723(2) 0.0263(11) Uani 1 1 d . . . . .
O9 O -0.1368(4) 0.0581(2) 0.5891(2) 0.0296(11) Uani 1 1 d . . . . .
O37 O 0.1696(4) 0.3557(2) 0.7565(2) 0.0272(11) Uani 1 1 d . . . . .
O19 O 0.2771(4) 0.2896(2) 0.8899(2) 0.0332(12) Uani 1 1 d . . . . .
O39 O -0.4092(3) 0.0913(2) 0.7904(2) 0.0259(11) Uani 1 1 d . . . . .
O5 O -0.2511(4) 0.8940(2) 0.6639(2) 0.0362(13) Uani 1 1 d . . . . .
O1W O 0.1366(4) 0.5557(2) 0.5181(3) 0.0336(12) Uani 1 1 d G . . . .
H1WA H 0.095299 0.570180 0.549370 0.050 Uiso 1 1 d DG U . . .
H1WB H 0.137562 0.588111 0.488306 0.050 Uiso 1 1 d DG U . . .
O21 O 0.6750(4) 0.3518(2) 0.7643(2) 0.0306(12) Uani 1 1 d . . . . .
O43 O -0.0803(4) 0.3059(2) 0.4960(2) 0.0321(12) Uani 1 1 d . . . . .
O11 O -0.1883(4) 0.2608(2) 0.9031(2) 0.0339(12) Uani 1 1 d . . . . .
O45 O 0.3567(4) 0.1611(3) 0.9084(2) 0.0377(13) Uani 1 1 d . . . . .
O23 O 0.0168(4) 0.1818(2) 0.4984(2) 0.0318(12) Uani 1 1 d . . . . .
O47 O 0.5525(4) 0.1739(2) 0.5086(2) 0.0355(12) Uani 1 1 d . . . . .
O3 O 0.7293(4) 0.4468(3) -0.0393(2) 0.0368(13) Uani 1 1 d . . . . .
O49 O 0.3703(4) 0.0517(2) 0.5976(2) 0.0283(11) Uani 1 1 d . . . . .
O25 O 1.2668(4) 0.3919(3) 0.0816(2) 0.0402(14) Uani 1 1 d . . . . .
O51 O 1.3883(4) 0.1942(2) 0.0286(3) 0.0474(16) Uani 1 1 d . . . . .
N1 N 1.2959(5) 0.1101(3) 0.1034(3) 0.0308(15) Uani 1 1 d . . . . .
H1 H 1.299029 0.067398 0.118183 0.037 Uiso 1 1 calc R U . . .
N4 N 1.6818(5) 0.0149(3) 0.0151(3) 0.0298(14) Uani 1 1 d . . . . .
O13 O 0.4542(5) 0.2986(3) 0.4917(2) 0.0411(13) Uani 1 1 d . . . . .
O53 O -0.7869(4) 0.7966(2) 0.9196(3) 0.0454(15) Uani 1 1 d . . . . .
N6 N 0.1230(5) 0.4645(3) 0.4256(3) 0.0268(13) Uani 1 1 d . . . . .
N8 N 1.6279(5) 0.2956(3) -0.0192(3) 0.0321(14) Uani 1 1 d . . . . .
O2W O 0.3293(4) 0.4761(3) 0.5250(3) 0.0534(17) Uani 1 1 d G . . . .
H2WA H 0.296695 0.446849 0.555796 0.080 Uiso 1 1 d DG U . . .
H2WB H 0.275903 0.501907 0.517013 0.080 Uiso 1 1 d DG U . . .
N10 N 0.4129(5) 0.4389(3) 0.2268(3) 0.0286(14) Uani 1 1 d . . . . .
H10 H 0.351323 0.457202 0.219356 0.034 Uiso 1 1 calc R U . . .
N12 N -0.7238(4) 0.8990(3) 0.8588(3) 0.0256(13) Uani 1 1 d . . . . .
H12A H -0.741373 0.941606 0.853191 0.031 Uiso 1 1 calc R U . . .
N3 N 1.2254(4) 0.3639(3) -0.0056(3) 0.0289(14) Uani 1 1 d . . . . .
H3 H 1.255606 0.346664 -0.038323 0.035 Uiso 1 1 calc R U . . .
O55 O 0.4015(4) 0.1780(3) 0.4082(3) 0.0498(16) Uani 1 1 d . . . . .
O7 O 0.8908(5) 0.3063(3) 0.2008(3) 0.0538(17) Uani 1 1 d . . . . .
N7 N -1.1146(5) 0.9479(3) 0.9790(3) 0.0323(14) Uani 1 1 d . . . . .
C1 C -0.9111(5) 0.8909(3) 0.9276(3) 0.0229(14) Uani 1 1 d . . . . .
N2 N 0.1744(5) -0.0233(3) 0.5328(3) 0.0343(15) Uani 1 1 d . . . . .
C4 C 1.5975(6) -0.0080(3) 0.0620(3) 0.0277(16) Uani 1 1 d . . . . .
H4 H 1.604627 -0.050199 0.085625 0.033 Uiso 1 1 calc R U . . .
C6 C 1.4862(5) 0.0900(3) 0.0430(3) 0.0231(14) Uani 1 1 d . . . . .
C8 C -0.2993(6) 0.8464(3) 0.7009(3) 0.0278(16) Uani 1 1 d . . . . .
C10 C -1.0745(6) 0.8943(4) 1.0113(3) 0.0362(18) Uani 1 1 d . . . . .
H10A H -1.114819 0.877467 1.051256 0.043 Uiso 1 1 calc R U . . .
N9 N 0.5308(5) 0.0955(3) 0.3905(3) 0.0352(15) Uani 1 1 d . . . . .
H9A H 0.541313 0.052227 0.399180 0.042 Uiso 1 1 calc R U . . .
C12 C 1.4682(6) 0.3475(3) -0.0499(3) 0.0284(16) Uani 1 1 d . . . . .
H12 H 1.432420 0.366195 -0.080952 0.034 Uiso 1 1 calc R U . . .
C14 C 1.6708(6) 0.0759(4) -0.0199(4) 0.0367(19) Uani 1 1 d . . . . .
H14 H 1.730081 0.092356 -0.053414 0.044 Uiso 1 1 calc R U . . .
C16 C 1.4140(6) 0.3443(3) 0.0127(3) 0.0260(15) Uani 1 1 d . . . . .
O3W O 0.4766(5) 0.5659(3) 0.5679(3) 0.0606(18) Uani 1 1 d . . . . .
H3WA H 0.519385 0.553651 0.600420 0.091 Uiso 1 1 d R U . . .
H3WB H 0.507511 0.613952 0.554063 0.091 Uiso 1 1 d R U . . .
C18 C 1.1982(6) 0.1451(3) 0.1303(4) 0.0287(16) Uani 1 1 d . . . . .
C20 C -0.6186(5) 0.8816(3) 0.8219(3) 0.0225(14) Uani 1 1 d . . . . .
C22 C 0.8812(5) 0.4141(3) 0.0081(3) 0.0239(15) Uani 1 1 d . . . . .
C24 C -0.9548(5) 0.9459(3) 0.8953(4) 0.0302(17) Uani 1 1 d . . . . .
H24 H -0.916001 0.964568 0.855549 0.036 Uiso 1 1 calc R U . . .
C26 C -0.2426(5) 0.7785(3) 0.7072(3) 0.0247(15) Uani 1 1 d . . . . .
N5 N 0.3034(6) 0.4712(3) 0.7610(4) 0.0458(19) Uani 1 1 d . . . . .
C28 C 0.3074(6) 0.4330(3) 0.3333(3) 0.0283(16) Uani 1 1 d . . . . .
C30 C 1.1534(6) 0.2013(3) 0.0971(4) 0.0338(18) Uani 1 1 d . . . . .
H30 H 1.188193 0.217854 0.056184 0.041 Uiso 1 1 calc R U . . .
C32 C -1.0575(6) 0.9730(4) 0.9229(4) 0.0328(18) Uani 1 1 d . . . . .
H32 H -1.086742 1.010054 0.901030 0.039 Uiso 1 1 calc R U . . .
C34 C 1.3838(6) 0.1358(3) 0.0576(3) 0.0285(16) Uani 1 1 d . . . . .
C36 C 1.1102(5) 0.3823(3) 0.0006(3) 0.0271(16) Uani 1 1 d . . . . .
C38 C 1.0513(6) 0.1538(4) 0.2202(4) 0.0314(17) Uani 1 1 d . . . . .
H38 H 1.017936 0.138974 0.261664 0.038 Uiso 1 1 calc R U . . .
C40 C 0.9368(5) 0.4286(3) 0.0520(3) 0.0283(16) Uani 1 1 d . . . . .
H40 H 0.896727 0.449292 0.084757 0.034 Uiso 1 1 calc R U . . .
C42 C 1.0502(6) 0.4134(3) 0.0493(3) 0.0271(15) Uani 1 1 d . . . . .
H42 H 1.085799 0.423819 0.079560 0.033 Uiso 1 1 calc R U . . .
C44 C -0.4891(6) 0.8026(3) 0.7726(3) 0.0279(16) Uani 1 1 d . . . . .
H44 H -0.471470 0.757836 0.765814 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5963(6) 0.3933(3) 0.1769(3) 0.0287(16) Uani 1 1 d . . . . .
H46 H 0.600978 0.365474 0.213461 0.034 Uiso 1 1 calc R U . . .
C48 C -0.4397(5) 0.9228(3) 0.7537(3) 0.0266(15) Uani 1 1 d . . . . .
H48 H -0.389268 0.959245 0.734168 0.032 Uiso 1 1 calc R U . . .
C50 C 1.5762(6) 0.3219(4) -0.0635(3) 0.0350(18) Uani 1 1 d . . . . .
H50 H 1.613959 0.322911 -0.104612 0.042 Uiso 1 1 calc R U . . .
C52 C 0.6223(6) 0.1349(4) 0.3508(3) 0.0316(17) Uani 1 1 d . . . . .
O59 O 0.0748(6) 0.6056(4) 0.6345(3) 0.100(3) Uani 1 1 d . . . . .
C54 C -0.8006(6) 0.8566(3) 0.9022(3) 0.0250(15) Uani 1 1 d . . . . .
C56 C 0.2418(6) 0.4902(4) 0.3232(3) 0.0311(17) Uani 1 1 d . . . . .
H56 H 0.257970 0.519211 0.285397 0.037 Uiso 1 1 calc R U . . .
C58 C -0.5918(6) 0.8146(3) 0.8109(3) 0.0267(16) Uani 1 1 d . . . . .
H58 H -0.643319 0.778345 0.829354 0.032 Uiso 1 1 calc R U . . .
C60 C 1.5748(6) 0.1138(4) -0.0072(4) 0.0363(19) Uani 1 1 d . . . . .
H60 H 1.568815 0.155287 -0.032037 0.044 Uiso 1 1 calc R U . . .
C62 C -0.0974(6) 0.7056(4) 0.6603(3) 0.0323(17) Uani 1 1 d . . . . .
H62 H -0.046668 0.694626 0.625392 0.039 Uiso 1 1 calc R U . . .
C64 C 1.4980(6) 0.0281(3) 0.0779(3) 0.0298(16) Uani 1 1 d . . . . .
H64 H 1.440286 0.010604 0.111785 0.036 Uiso 1 1 calc R U . . .
C66 C 0.4953(6) 0.4752(3) 0.1195(3) 0.0285(16) Uani 1 1 d . . . . .
H66 H 0.432248 0.502462 0.117702 0.034 Uiso 1 1 calc R U . . .
C68 C 0.1517(6) 0.5033(3) 0.3704(3) 0.0283(16) Uani 1 1 d . . . . .
H68 H 0.108456 0.541721 0.363009 0.034 Uiso 1 1 calc R U . . .
C70 C 0.5800(5) 0.4750(3) 0.0676(3) 0.0266(15) Uani 1 1 d . . . . .
H70 H 0.573524 0.502006 0.030974 0.032 Uiso 1 1 calc R U . . .
C72 C 0.5016(6) 0.4355(3) 0.1752(3) 0.0260(15) Uani 1 1 d . . . . .
C74 C 1.0560(6) 0.2310(3) 0.1274(4) 0.0360(19) Uani 1 1 d . . . . .
H74 H 1.024721 0.267528 0.106020 0.043 Uiso 1 1 calc R U . . .
C75 C 0.7609(6) 0.4333(3) 0.0085(3) 0.0260(15) Uani 1 1 d . . . . .
C19 C -0.1646(6) 0.7618(4) 0.6554(3) 0.0312(17) Uani 1 1 d . . . . .
H19 H -0.158211 0.789185 0.617179 0.037 Uiso 1 1 calc R U . . .
C39 C -0.2507(6) 0.7365(3) 0.7630(3) 0.0285(16) Uani 1 1 d . . . . .
H39 H -0.303109 0.746606 0.797650 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1853(6) 0.4066(4) 0.4339(3) 0.0352(18) Uani 1 1 d . . . . .
H5 H 0.165071 0.376766 0.471079 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2768(6) 0.3909(4) 0.3892(4) 0.0367(19) Uani 1 1 d . . . . .
H41 H 0.317934 0.351631 0.396959 0.044 Uiso 1 1 calc R U . . .
C21 C 1.2946(6) 0.3697(3) 0.0332(3) 0.0294(16) Uani 1 1 d . . . . .
C43 C 1.4699(6) 0.3191(4) 0.0577(3) 0.0318(17) Uani 1 1 d . . . . .
H43 H 1.435606 0.319409 0.099104 0.038 Uiso 1 1 calc R U . . .
C11 C -0.1045(6) 0.6653(3) 0.7167(4) 0.0311(17) Uani 1 1 d . . . . .
C45 C 0.9430(6) 0.3847(4) -0.0417(3) 0.0321(17) Uani 1 1 d . . . . .
H45 H 0.908011 0.376180 -0.072811 0.038 Uiso 1 1 calc R U . . .
C23 C 1.0047(6) 0.2082(4) 0.1877(4) 0.0319(17) Uani 1 1 d . . . . .
C47 C -0.1834(6) 0.6801(3) 0.7688(3) 0.0335(18) Uani 1 1 d . . . . .
H47 H -0.190337 0.652298 0.806831 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6829(5) 0.3931(3) 0.1239(3) 0.0274(16) Uani 1 1 d . . . . .
H3A H 0.745369 0.365133 0.125302 0.033 Uiso 1 1 calc R U . . .
C49 C -0.5429(5) 0.9357(3) 0.7923(3) 0.0282(16) Uani 1 1 d . . . . .
H49 H -0.561441 0.980509 0.798280 0.034 Uiso 1 1 calc R U . . .
C25 C -0.4108(5) 0.8563(3) 0.7438(3) 0.0224(14) Uani 1 1 d . . . . .
C51 C 0.7029(6) 0.0992(4) 0.3122(4) 0.0354(18) Uani 1 1 d . . . . .
H51 H 0.694503 0.051914 0.314317 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3422(6) 0.0647(4) 0.4573(3) 0.0330(17) Uani 1 1 d . . . . .
C53 C -0.9742(6) 0.8635(4) 0.9865(3) 0.0304(17) Uani 1 1 d . . . . .
H53 H -0.949067 0.825081 1.008749 0.036 Uiso 1 1 calc R U . . .
C27 C 1.0550(6) 0.3682(4) -0.0448(3) 0.0325(17) Uani 1 1 d . . . . .
H27 H 1.094800 0.347402 -0.077488 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6766(5) 0.4348(3) 0.0685(3) 0.0272(16) Uani 1 1 d . . . . .
C7 C 0.2360(6) 0.0883(4) 0.4826(4) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.220311 0.134766 0.475007 0.049 Uiso 1 1 calc R U . . .
O15 O 0.4897(6) 0.3879(4) 0.3045(3) 0.098(3) Uani 1 1 d . . . . .
C57 C 1.1465(6) 0.1218(4) 0.1913(4) 0.0338(18) Uani 1 1 d . . . . .
H57 H 1.175970 0.084562 0.212959 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8085(6) 0.2048(4) 0.2657(4) 0.0332(17) Uani 1 1 d . . . . .
C59 C 0.7938(6) 0.1343(4) 0.2716(4) 0.0348(18) Uani 1 1 d . . . . .
H59 H 0.847622 0.109810 0.247106 0.042 Uiso 1 1 calc R U . . .
C15 C 1.5789(6) 0.2930(4) 0.0406(4) 0.0341(18) Uani 1 1 d . . . . .
H15 H 1.616954 0.273947 0.070537 0.041 Uiso 1 1 calc R U . . .
C61 C 0.9006(6) 0.2441(4) 0.2182(4) 0.0362(18) Uani 1 1 d . . . . .
C31 C 0.1377(6) 0.5432(4) 0.7179(4) 0.0354(18) Uani 1 1 d . . . . .
C63 C 0.1540(6) 0.0426(4) 0.5191(4) 0.0371(19) Uani 1 1 d . . . . .
H63 H 0.081636 0.058447 0.534658 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2316(7) 0.5240(5) 0.6782(4) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.238898 0.534814 0.635789 0.070 Uiso 1 1 calc R U . . .
C65 C 0.6366(6) 0.2056(4) 0.3461(4) 0.039(2) Uani 1 1 d . . . . .
H65 H 0.584358 0.229921 0.371562 0.047 Uiso 1 1 calc R U . . .
N11 N -0.0319(6) 0.6097(3) 0.7272(3) 0.0463(19) Uani 1 1 d . . . . .
H11 H -0.048840 0.586454 0.763796 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3621(6) -0.0051(4) 0.4696(3) 0.0361(19) Uani 1 1 d . . . . .
H33 H 0.431817 -0.022683 0.451986 0.043 Uiso 1 1 calc R U . . .
C67 C 0.4286(7) 0.1185(4) 0.4163(4) 0.0373(19) Uani 1 1 d . . . . .
C17 C 0.4110(7) 0.4174(4) 0.2869(4) 0.040(2) Uani 1 1 d . . . . .
O5W O -0.0010(7) -0.0890(5) 0.6142(5) 0.111(3) Uani 1 1 d G . . . .
H5WA H 0.004748 -0.125034 0.597166 0.167 Uiso 1 1 d G U . . .
H5WB H -0.070371 -0.077764 0.617074 0.167 Uiso 1 1 d G U . . .
C69 C 0.2122(8) 0.4874(4) 0.8001(5) 0.056(3) Uani 1 1 d . . . . .
H69 H 0.205489 0.473467 0.842177 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7272(6) 0.2397(4) 0.3041(4) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.734798 0.287181 0.301193 0.052 Uiso 1 1 calc R U . . .
C71 C 0.2765(6) -0.0480(4) 0.5087(4) 0.0382(19) Uani 1 1 d . . . . .
H71 H 0.289963 -0.094595 0.518231 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3169(8) 0.4881(5) 0.7013(5) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.382704 0.476212 0.674465 0.081 Uiso 1 1 calc R U . . .
C73 C 0.1271(7) 0.5239(4) 0.7810(4) 0.047(2) Uani 1 1 d . . . . .
H73 H 0.063475 0.535739 0.809383 0.056 Uiso 1 1 calc R U . . .
O6W O 0.0008(10) -0.0109(6) 0.7049(7) 0.216(7) Uani 1 1 d . . . . .
O7W O 0.2919(14) 0.6571(7) 0.5662(7) 0.168(6) Uani 0.75 1 d . . P . .
C37 C 0.0537(7) 0.5890(4) 0.6911(4) 0.044(2) Uani 1 1 d . . . . .
O29 O 0.1951(7) 0.4948(3) 0.1740(3) 0.066(2) Uani 1 1 d G . . . .
H29A H 0.209886 0.496666 0.134989 0.099 Uiso 1 1 d G U . . .
H29B H 0.207978 0.535544 0.179509 0.099 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O6 2.285(4) . ?
Mo1 O14 2.287(4) . ?
Mo1 O28 1.904(4) . ?
Mo1 O34 1.960(4) . ?
Mo1 O60 1.713(4) . ?
Mo1 O39 1.720(4) . ?
Mo4 O4 2.103(4) . ?
Mo4 O18 2.288(4) . ?
Mo4 O1 1.742(4) . ?
Mo4 O46 1.893(4) . ?
Mo4 O48 1.996(4) . ?
Mo4 O52 1.719(4) . ?
Mo6 O6 2.253(4) . ?
Mo6 O8 2.263(4) . ?
Mo6 O32 1.698(4) . ?
Mo6 O34 1.882(4) . ?
Mo6 O42 2.016(4) . ?
Mo6 O11 1.706(5) . ?
Mo8 O4 2.184(4) . ?
Mo8 O8 2.244(4) . ?
Mo8 O42 2.072(4) . ?
Mo8 O48 1.859(4) . ?
Mo8 O17 1.709(4) . ?
Mo8 O37 1.718(4) . ?
Mo10 O16 2.270(4) . ?
Mo10 O26 2.314(4) . ?
Mo10 O40 1.886(4) . ?
Mo10 O44 1.969(4) . ?
Mo10 O50 1.705(4) . ?
Mo10 O58 1.714(4) . ?
Mo12 O12 2.283(4) . ?
Mo12 O14 2.338(4) . ?
Mo12 O24 1.956(4) . ?
Mo12 O28 1.926(4) . ?
Mo12 O54 1.711(4) . ?
Mo12 O9 1.687(4) . ?
Mo3 O12 2.278(4) . ?
Mo3 O18 2.313(4) . ?
Mo3 O24 1.944(4) . ?
Mo3 O46 1.949(4) . ?
Mo3 O43 1.699(4) . ?
Mo3 O23 1.692(4) . ?
Mo7 O22 2.158(4) . ?
Mo7 O10 2.254(4) . ?
Mo7 O36 1.856(4) . ?
Mo7 O56 2.082(4) . ?
Mo7 O2 1.735(4) . ?
Mo7 O27 1.724(4) . ?
Mo2 O22 2.108(4) . ?
Mo2 O30 1.886(4) . ?
Mo2 O36 2.022(4) . ?
Mo2 O38 2.304(4) . ?
Mo2 O62 1.736(4) . ?
Mo2 O21 1.715(4) . ?
Mo9 O20 2.274(4) . ?
Mo9 O26 2.296(4) . ?
Mo9 O40 1.948(5) . ?
Mo9 O33 1.719(4) . ?
Mo9 O35 1.931(4) . ?
Mo9 O49 1.704(4) . ?
Mo5 O16 2.278(4) . ?
Mo5 O30 1.939(4) . ?
Mo5 O38 2.278(4) . ?
Mo5 O44 1.962(4) . ?
Mo5 O19 1.704(4) . ?
Mo5 O45 1.687(5) . ?
Mo11 O10 2.308(4) . ?
Mo11 O20 2.271(4) . ?
Mo11 O56 2.071(4) . ?
Mo11 O35 1.897(4) . ?
Mo11 O47 1.692(4) . ?
Mo11 O13 1.702(5) . ?
Zn1 O1 2.156(4) . ?
Zn1 O1 2.156(4) 2_566 ?
Zn1 O1W 2.127(6) 2_566 ?
Zn1 O1W 2.127(6) . ?
Zn1 N6 2.163(5) . ?
Zn1 N6 2.163(5) 2_566 ?
Zn2 O2 2.135(4) 2_666 ?
Zn2 O2 2.135(4) . ?
Zn2 O2W 2.038(5) 2_666 ?
Zn2 O2W 2.038(5) . ?
Zn2 O3W 2.117(6) . ?
Zn2 O3W 2.117(6) 2_666 ?
Cr1 O4 1.948(4) . ?
Cr1 O6 1.976(4) . ?
Cr1 O8 1.988(4) . ?
Cr1 O12 1.973(4) . ?
Cr1 O14 2.009(4) . ?
Cr1 O18 1.960(4) . ?
Cr2 O22 1.968(4) . ?
Cr2 O10 1.975(4) . ?
Cr2 O16 1.990(4) . ?
Cr2 O20 1.975(4) . ?
Cr2 O26 2.016(4) . ?
Cr2 O38 1.961(4) . ?
O5 C8 1.208(8) . ?
O1W H1WA 0.8491 . ?
O1W H1WB 0.8506 . ?
O3 C75 1.212(8) . ?
O25 C21 1.208(8) . ?
O51 C34 1.228(8) . ?
N1 H1 0.8600 . ?
N1 C18 1.416(8) . ?
N1 C34 1.336(8) . ?
N4 C4 1.311(8) . ?
N4 C14 1.356(9) . ?
O53 C54 1.210(7) . ?
N6 C68 1.330(8) . ?
N6 C5 1.370(8) . ?
N8 C50 1.329(9) . ?
N8 C15 1.333(9) . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8499 . ?
N10 H10 0.8600 . ?
N10 C72 1.395(8) . ?
N10 C17 1.350(9) . ?
N12 H12A 0.8600 . ?
N12 C20 1.416(8) . ?
N12 C54 1.362(8) . ?
N3 H3 0.8600 . ?
N3 C36 1.409(8) . ?
N3 C21 1.352(9) . ?
O55 C67 1.212(8) . ?
O7 C61 1.240(8) . ?
N7 C10 1.340(9) . ?
N7 C32 1.315(9) . ?
C1 C24 1.379(9) . ?
C1 C54 1.517(8) . ?
C1 C53 1.398(9) . ?
N2 C63 1.320(9) . ?
N2 C71 1.343(8) . ?
C4 H4 0.9300 . ?
C4 C64 1.389(9) . ?
C6 C34 1.523(9) . ?
C6 C60 1.389(9) . ?
C6 C64 1.370(9) . ?
C8 C26 1.496(8) . ?
C8 C25 1.492(9) . ?
C10 H10A 0.9300 . ?
C10 C53 1.383(9) . ?
N9 H9A 0.8600 . ?
N9 C52 1.401(9) . ?
N9 C67 1.339(9) . ?
C12 H12 0.9300 . ?
C12 C16 1.401(9) . ?
C12 C50 1.373(9) . ?
C14 H14 0.9300 . ?
C14 C60 1.367(9) . ?
C16 C21 1.509(9) . ?
C16 C43 1.369(10) . ?
O3W H3WA 0.9859 . ?
O3W H3WB 0.9960 . ?
C18 C30 1.413(9) . ?
C18 C57 1.381(10) . ?
C20 C58 1.397(8) . ?
C20 C49 1.389(9) . ?
C22 C40 1.374(9) . ?
C22 C75 1.490(9) . ?
C22 C45 1.396(9) . ?
C24 H24 0.9300 . ?
C24 C32 1.390(9) . ?
C26 C19 1.398(9) . ?
C26 C39 1.379(9) . ?
N5 C69 1.310(11) . ?
N5 C9 1.306(12) . ?
C28 C56 1.391(9) . ?
C28 C41 1.373(9) . ?
C28 C17 1.493(9) . ?
C30 H30 0.9300 . ?
C30 C74 1.385(9) . ?
C32 H32 0.9300 . ?
C36 C42 1.388(8) . ?
C36 C27 1.396(10) . ?
C38 H38 0.9300 . ?
C38 C23 1.391(9) . ?
C38 C57 1.379(9) . ?
C40 H40 0.9300 . ?
C40 C42 1.382(9) . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C44 C58 1.375(9) . ?
C44 C25 1.398(9) . ?
C46 H46 0.9300 . ?
C46 C72 1.408(9) . ?
C46 C3 1.392(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(9) . ?
C48 C25 1.388(8) . ?
C50 H50 0.9300 . ?
C52 C51 1.402(9) . ?
C52 C65 1.387(10) . ?
O59 C37 1.232(10) . ?
C56 H56 0.9300 . ?
C56 C68 1.385(9) . ?
C58 H58 0.9300 . ?
C60 H60 0.9300 . ?
C62 H62 0.9300 . ?
C62 C19 1.370(8) . ?
C62 C11 1.376(10) . ?
C64 H64 0.9300 . ?
C66 H66 0.9300 . ?
C66 C70 1.363(9) . ?
C66 C72 1.389(9) . ?
C68 H68 0.9300 . ?
C70 H70 0.9300 . ?
C70 C55 1.402(8) . ?
C74 H74 0.9300 . ?
C74 C23 1.363(10) . ?
C75 C55 1.495(9) . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C39 C47 1.376(8) . ?
C5 H5 0.9300 . ?
C5 C41 1.377(9) . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C43 C15 1.395(9) . ?
C11 C47 1.395(9) . ?
C11 N11 1.420(8) . ?
C45 H45 0.9300 . ?
C45 C27 1.370(9) . ?
C23 C61 1.509(9) . ?
C47 H47 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C55 1.402(10) . ?
C49 H49 0.9300 . ?
C51 H51 0.9300 . ?
C51 C59 1.368(10) . ?
C13 C7 1.380(9) . ?
C13 C33 1.389(10) . ?
C13 C67 1.528(10) . ?
C53 H53 0.9300 . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C7 C63 1.369(10) . ?
O15 C17 1.216(9) . ?
C57 H57 0.9300 . ?
C29 C59 1.383(9) . ?
C29 C61 1.479(10) . ?
C29 C35 1.397(9) . ?
C59 H59 0.9300 . ?
C15 H15 0.9300 . ?
C31 C2 1.359(10) . ?
C31 C73 1.390(11) . ?
C31 C37 1.515(10) . ?
C63 H63 0.9300 . ?
C2 H2 0.9300 . ?
C2 C9 1.392(12) . ?
C65 H65 0.9300 . ?
C65 C35 1.371(10) . ?
N11 H11 0.8600 . ?
N11 C37 1.263(9) . ?
C33 H33 0.9300 . ?
C33 C71 1.386(10) . ?
O5W H5WA 0.8497 . ?
O5W H5WB 0.8505 . ?
C69 H69 0.9300 . ?
C69 C73 1.357(10) . ?
C35 H35 0.9300 . ?
C71 H71 0.9300 . ?
C9 H9 0.9300 . ?
C73 H73 0.9300 . ?
O29 H29A 0.8498 . ?
O29 H29B 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mo1 O14 70.05(14) . . ?
O28 Mo1 O6 81.55(16) . . ?
O28 Mo1 O14 72.96(15) . . ?
O28 Mo1 O34 149.88(18) . . ?
O34 Mo1 O6 71.46(15) . . ?
O34 Mo1 O14 85.21(16) . . ?
O60 Mo1 O6 95.11(18) . . ?
O60 Mo1 O14 163.13(17) . . ?
O60 Mo1 O28 97.6(2) . . ?
O60 Mo1 O34 97.9(2) . . ?
O60 Mo1 O39 104.9(2) . . ?
O39 Mo1 O6 158.79(17) . . ?
O39 Mo1 O14 90.98(18) . . ?
O39 Mo1 O28 102.4(2) . . ?
O39 Mo1 O34 98.38(19) . . ?
O4 Mo4 O18 72.44(15) . . ?
O1 Mo4 O4 155.35(17) . . ?
O1 Mo4 O18 87.77(17) . . ?
O1 Mo4 O46 99.04(19) . . ?
O1 Mo4 O48 89.39(18) . . ?
O46 Mo4 O4 89.20(17) . . ?
O46 Mo4 O18 72.84(16) . . ?
O46 Mo4 O48 155.14(17) . . ?
O48 Mo4 O4 74.46(16) . . ?
O48 Mo4 O18 84.26(16) . . ?
O52 Mo4 O4 96.35(18) . . ?
O52 Mo4 O18 166.77(17) . . ?
O52 Mo4 O1 104.8(2) . . ?
O52 Mo4 O46 100.61(19) . . ?
O52 Mo4 O48 99.7(2) . . ?
O6 Mo6 O8 71.02(14) . . ?
O32 Mo6 O6 88.62(19) . . ?
O32 Mo6 O8 155.03(18) . . ?
O32 Mo6 O34 103.7(2) . . ?
O32 Mo6 O42 93.76(19) . . ?
O32 Mo6 O11 105.1(2) . . ?
O34 Mo6 O6 73.54(16) . . ?
O34 Mo6 O8 84.73(16) . . ?
O34 Mo6 O42 150.76(18) . . ?
O42 Mo6 O6 83.75(15) . . ?
O42 Mo6 O8 70.37(15) . . ?
O11 Mo6 O6 166.0(2) . . ?
O11 Mo6 O8 96.3(2) . . ?
O11 Mo6 O34 100.0(2) . . ?
O11 Mo6 O42 97.8(2) . . ?
O4 Mo8 O8 72.48(14) . . ?
O42 Mo8 O4 81.83(15) . . ?
O42 Mo8 O8 69.83(15) . . ?
O48 Mo8 O4 75.25(16) . . ?
O48 Mo8 O8 91.65(17) . . ?
O48 Mo8 O42 154.13(18) . . ?
O17 Mo8 O4 158.25(19) . . ?
O17 Mo8 O8 86.87(18) . . ?
O17 Mo8 O42 97.72(19) . . ?
O17 Mo8 O48 99.15(19) . . ?
O17 Mo8 O37 105.4(2) . . ?
O37 Mo8 O4 96.32(18) . . ?
O37 Mo8 O8 158.72(17) . . ?
O37 Mo8 O42 91.02(18) . . ?
O37 Mo8 O48 103.1(2) . . ?
O16 Mo10 O26 71.46(14) . . ?
O40 Mo10 O16 83.45(17) . . ?
O40 Mo10 O26 73.09(16) . . ?
O40 Mo10 O44 149.37(18) . . ?
O44 Mo10 O16 72.27(15) . . ?
O44 Mo10 O26 81.50(16) . . ?
O50 Mo10 O16 92.16(19) . . ?
O50 Mo10 O26 162.40(18) . . ?
O50 Mo10 O40 99.32(19) . . ?
O50 Mo10 O44 100.0(2) . . ?
O50 Mo10 O58 104.5(2) . . ?
O58 Mo10 O16 161.87(18) . . ?
O58 Mo10 O26 92.57(18) . . ?
O58 Mo10 O40 100.4(2) . . ?
O58 Mo10 O44 97.47(19) . . ?
O12 Mo12 O14 70.68(13) . . ?
O24 Mo12 O12 71.86(16) . . ?
O24 Mo12 O14 81.30(16) . . ?
O28 Mo12 O12 85.09(16) . . ?
O28 Mo12 O14 71.40(15) . . ?
O28 Mo12 O24 148.96(18) . . ?
O54 Mo12 O12 161.97(17) . . ?
O54 Mo12 O14 94.38(17) . . ?
O54 Mo12 O24 96.5(2) . . ?
O54 Mo12 O28 100.0(2) . . ?
O9 Mo12 O12 90.31(19) . . ?
O9 Mo12 O14 159.09(19) . . ?
O9 Mo12 O24 101.5(2) . . ?
O9 Mo12 O28 99.1(2) . . ?
O9 Mo12 O54 105.8(2) . . ?
O12 Mo3 O18 70.17(14) . . ?
O24 Mo3 O12 72.19(16) . . ?
O24 Mo3 O18 83.05(16) . . ?
O24 Mo3 O46 148.60(18) . . ?
O46 Mo3 O12 82.02(16) . . ?
O46 Mo3 O18 71.35(15) . . ?
O43 Mo3 O12 159.20(18) . . ?
O43 Mo3 O18 91.00(19) . . ?
O43 Mo3 O24 97.5(2) . . ?
O43 Mo3 O46 100.7(2) . . ?
O23 Mo3 O12 94.62(19) . . ?
O23 Mo3 O18 162.34(19) . . ?
O23 Mo3 O24 101.2(2) . . ?
O23 Mo3 O46 98.4(2) . . ?
O23 Mo3 O43 105.3(2) . . ?
O22 Mo7 O10 73.04(15) . . ?
O36 Mo7 O22 75.89(17) . . ?
O36 Mo7 O10 93.77(17) . . ?
O36 Mo7 O56 155.79(18) . . ?
O56 Mo7 O22 81.85(16) . . ?
O56 Mo7 O10 70.42(15) . . ?
O2 Mo7 O22 157.10(19) . . ?
O2 Mo7 O10 85.36(19) . . ?
O2 Mo7 O36 98.5(2) . . ?
O2 Mo7 O56 98.3(2) . . ?
O27 Mo7 O22 98.06(19) . . ?
O27 Mo7 O10 158.72(18) . . ?
O27 Mo7 O36 102.9(2) . . ?
O27 Mo7 O56 89.42(19) . . ?
O27 Mo7 O2 104.8(2) . . ?
O22 Mo2 O38 72.39(15) . . ?
O30 Mo2 O22 91.21(17) . . ?
O30 Mo2 O36 155.24(19) . . ?
O30 Mo2 O38 72.97(17) . . ?
O36 Mo2 O22 73.75(16) . . ?
O36 Mo2 O38 83.61(17) . . ?
O62 Mo2 O22 153.86(19) . . ?
O62 Mo2 O30 99.2(2) . . ?
O62 Mo2 O36 87.55(19) . . ?
O62 Mo2 O38 87.78(18) . . ?
O21 Mo2 O22 97.2(2) . . ?
O21 Mo2 O30 101.0(2) . . ?
O21 Mo2 O36 100.3(2) . . ?
O21 Mo2 O38 167.49(18) . . ?
O21 Mo2 O62 104.2(2) . . ?
O20 Mo9 O26 70.66(14) . . ?
O40 Mo9 O20 82.60(17) . . ?
O40 Mo9 O26 72.48(15) . . ?
O33 Mo9 O20 159.29(17) . . ?
O33 Mo9 O26 90.71(18) . . ?
O33 Mo9 O40 100.8(2) . . ?
O33 Mo9 O35 97.3(2) . . ?
O35 Mo9 O20 72.57(17) . . ?
O35 Mo9 O26 84.23(17) . . ?
O35 Mo9 O40 150.51(19) . . ?
O49 Mo9 O20 93.18(18) . . ?
O49 Mo9 O26 160.63(19) . . ?
O49 Mo9 O40 95.4(2) . . ?
O49 Mo9 O33 106.7(2) . . ?
O49 Mo9 O35 101.5(2) . . ?
O16 Mo5 O38 70.55(14) . . ?
O30 Mo5 O16 81.01(16) . . ?
O30 Mo5 O38 72.68(17) . . ?
O30 Mo5 O44 148.95(18) . . ?
O44 Mo5 O16 72.18(15) . . ?
O44 Mo5 O38 83.63(16) . . ?
O19 Mo5 O16 159.5(2) . . ?
O19 Mo5 O30 100.8(2) . . ?
O19 Mo5 O38 90.4(2) . . ?
O19 Mo5 O44 99.1(2) . . ?
O45 Mo5 O16 94.1(2) . . ?
O45 Mo5 O30 98.5(2) . . ?
O45 Mo5 O38 163.0(2) . . ?
O45 Mo5 O44 98.8(2) . . ?
O45 Mo5 O19 105.7(2) . . ?
O20 Mo11 O10 70.04(14) . . ?
O56 Mo11 O10 69.52(15) . . ?
O56 Mo11 O20 81.27(16) . . ?
O35 Mo11 O10 86.00(17) . . ?
O35 Mo11 O20 73.23(17) . . ?
O35 Mo11 O56 149.51(19) . . ?
O47 Mo11 O10 156.2(2) . . ?
O47 Mo11 O20 92.3(2) . . ?
O47 Mo11 O56 92.7(2) . . ?
O47 Mo11 O35 104.6(2) . . ?
O47 Mo11 O13 106.9(3) . . ?
O13 Mo11 O10 91.5(2) . . ?
O13 Mo11 O20 160.8(2) . . ?
O13 Mo11 O56 97.7(2) . . ?
O13 Mo11 O35 100.9(2) . . ?
O1 Zn1 O1 180.0 . 2_566 ?
O1 Zn1 N6 91.96(18) . 2_566 ?
O1 Zn1 N6 88.04(18) 2_566 2_566 ?
O1 Zn1 N6 91.96(18) 2_566 . ?
O1 Zn1 N6 88.03(18) . . ?
O1W Zn1 O1 87.89(17) 2_566 2_566 ?
O1W Zn1 O1 92.11(17) 2_566 . ?
O1W Zn1 O1 87.89(17) . . ?
O1W Zn1 O1 92.11(17) . 2_566 ?
O1W Zn1 O1W 180.0 2_566 . ?
O1W Zn1 N6 87.8(2) . . ?
O1W Zn1 N6 92.2(2) . 2_566 ?
O1W Zn1 N6 92.2(2) 2_566 . ?
O1W Zn1 N6 87.8(2) 2_566 2_566 ?
N6 Zn1 N6 180.0 . 2_566 ?
O2 Zn2 O2 180.0(2) . 2_666 ?
O2W Zn2 O2 87.37(19) 2_666 . ?
O2W Zn2 O2 87.37(19) . 2_666 ?
O2W Zn2 O2 92.63(19) 2_666 2_666 ?
O2W Zn2 O2 92.63(19) . . ?
O2W Zn2 O2W 180.0 2_666 . ?
O2W Zn2 O3W 90.8(3) . 2_666 ?
O2W Zn2 O3W 90.8(3) 2_666 . ?
O2W Zn2 O3W 89.2(3) 2_666 2_666 ?
O2W Zn2 O3W 89.2(3) . . ?
O3W Zn2 O2 87.2(2) . 2_666 ?
O3W Zn2 O2 87.2(2) 2_666 . ?
O3W Zn2 O2 92.8(2) . . ?
O3W Zn2 O2 92.8(2) 2_666 2_666 ?
O3W Zn2 O3W 180.0(3) . 2_666 ?
O4 Cr1 O6 99.50(17) . . ?
O4 Cr1 O8 83.41(17) . . ?
O4 Cr1 O12 97.33(17) . . ?
O4 Cr1 O14 177.41(16) . . ?
O4 Cr1 O18 83.36(17) . . ?
O6 Cr1 O8 82.88(16) . . ?
O6 Cr1 O14 82.35(16) . . ?
O8 Cr1 O14 95.07(16) . . ?
O12 Cr1 O6 93.81(17) . . ?
O12 Cr1 O8 176.69(16) . . ?
O12 Cr1 O14 84.31(16) . . ?
O18 Cr1 O6 176.75(18) . . ?
O18 Cr1 O8 99.03(16) . . ?
O18 Cr1 O12 84.26(17) . . ?
O18 Cr1 O14 94.83(17) . . ?
O22 Cr2 O10 83.53(17) . . ?
O22 Cr2 O16 98.34(17) . . ?
O22 Cr2 O20 97.98(17) . . ?
O22 Cr2 O26 177.52(17) . . ?
O10 Cr2 O16 177.90(18) . . ?
O10 Cr2 O26 94.30(17) . . ?
O16 Cr2 O26 83.85(17) . . ?
O20 Cr2 O10 83.41(17) . . ?
O20 Cr2 O16 95.37(17) . . ?
O20 Cr2 O26 82.93(17) . . ?
O38 Cr2 O22 83.25(17) . . ?
O38 Cr2 O10 97.67(17) . . ?
O38 Cr2 O16 83.51(17) . . ?
O38 Cr2 O20 178.46(18) . . ?
O38 Cr2 O26 95.87(17) . . ?
Mo2 O22 Mo7 96.79(16) . . ?
Cr2 O22 Mo7 103.38(17) . . ?
Cr2 O22 Mo2 105.21(18) . . ?
Mo4 O4 Mo8 95.48(15) . . ?
Cr1 O4 Mo4 105.48(18) . . ?
Cr1 O4 Mo8 103.64(17) . . ?
Mo6 O6 Mo1 92.83(14) . . ?
Cr1 O6 Mo1 104.37(17) . . ?
Cr1 O6 Mo6 103.41(16) . . ?
Mo8 O8 Mo6 100.24(15) . . ?
Cr1 O8 Mo6 102.66(15) . . ?
Cr1 O8 Mo8 100.23(16) . . ?
Mo7 O10 Mo11 100.62(16) . . ?
Cr2 O10 Mo7 99.79(18) . . ?
Cr2 O10 Mo11 102.61(16) . . ?
Mo3 O12 Mo12 93.35(15) . . ?
Cr1 O12 Mo12 104.02(16) . . ?
Cr1 O12 Mo3 103.19(16) . . ?
Mo1 O14 Mo12 91.47(13) . . ?
Cr1 O14 Mo1 103.22(17) . . ?
Cr1 O14 Mo12 100.96(16) . . ?
Mo10 O16 Mo5 94.16(14) . . ?
Cr2 O16 Mo10 103.50(18) . . ?
Cr2 O16 Mo5 102.49(16) . . ?
Mo4 O18 Mo3 92.68(14) . . ?
Cr1 O18 Mo4 98.51(17) . . ?
Cr1 O18 Mo3 102.38(16) . . ?
Mo11 O20 Mo9 92.20(16) . . ?
Cr2 O20 Mo9 104.24(17) . . ?
Cr2 O20 Mo11 103.94(17) . . ?
Mo4 O1 Zn1 176.1(3) . . ?
Mo3 O24 Mo12 116.6(2) . . ?
Mo9 O26 Mo10 91.03(14) . . ?
Cr2 O26 Mo10 101.16(17) . . ?
Cr2 O26 Mo9 102.13(16) . . ?
Mo1 O28 Mo12 119.66(19) . . ?
Mo2 O30 Mo5 118.8(2) . . ?
Mo6 O34 Mo1 117.7(2) . . ?
Mo7 O36 Mo2 110.58(18) . . ?
Mo5 O38 Mo2 91.86(15) . . ?
Cr2 O38 Mo2 98.53(16) . . ?
Cr2 O38 Mo5 103.44(17) . . ?
Mo10 O40 Mo9 118.13(19) . . ?
Mo6 O42 Mo8 115.58(18) . . ?
Mo5 O44 Mo10 115.82(18) . . ?
Mo4 O46 Mo3 120.09(19) . . ?
Mo8 O48 Mo4 110.78(18) . . ?
Mo11 O56 Mo7 115.43(19) . . ?
Mo7 O2 Zn2 169.9(3) . . ?
Mo11 O35 Mo9 117.6(2) . . ?
Zn1 O1W H1WA 94.2 . . ?
Zn1 O1W H1WB 94.2 . . ?
H1WA O1W H1WB 104.6 . . ?
C18 N1 H1 116.2 . . ?
C34 N1 H1 116.2 . . ?
C34 N1 C18 127.5(6) . . ?
C4 N4 C14 118.7(6) . . ?
C68 N6 Zn1 120.3(4) . . ?
C68 N6 C5 116.2(6) . . ?
C5 N6 Zn1 123.1(5) . . ?
C50 N8 C15 122.3(6) . . ?
Zn2 O2W H2WA 125.3 . . ?
Zn2 O2W H2WB 126.3 . . ?
H2WA O2W H2WB 104.5 . . ?
C72 N10 H10 115.7 . . ?
C17 N10 H10 115.7 . . ?
C17 N10 C72 128.6(6) . . ?
C20 N12 H12A 116.0 . . ?
C54 N12 H12A 116.0 . . ?
C54 N12 C20 127.9(5) . . ?
C36 N3 H3 115.7 . . ?
C21 N3 H3 115.7 . . ?
C21 N3 C36 128.6(6) . . ?
C32 N7 C10 120.1(6) . . ?
C24 C1 C54 123.9(6) . . ?
C24 C1 C53 118.2(6) . . ?
C53 C1 C54 117.9(6) . . ?
C63 N2 C71 120.1(7) . . ?
N4 C4 H4 118.6 . . ?
N4 C4 C64 122.7(6) . . ?
C64 C4 H4 118.6 . . ?
C60 C6 C34 117.9(6) . . ?
C64 C6 C34 123.9(6) . . ?
C64 C6 C60 118.1(6) . . ?
O5 C8 C26 119.8(6) . . ?
O5 C8 C25 120.4(6) . . ?
C25 C8 C26 119.6(6) . . ?
N7 C10 H10A 119.4 . . ?
N7 C10 C53 121.2(7) . . ?
C53 C10 H10A 119.4 . . ?
C52 N9 H9A 116.7 . . ?
C67 N9 H9A 116.7 . . ?
C67 N9 C52 126.7(6) . . ?
C16 C12 H12 121.4 . . ?
C50 C12 H12 121.4 . . ?
C50 C12 C16 117.3(7) . . ?
N4 C14 H14 119.2 . . ?
N4 C14 C60 121.6(7) . . ?
C60 C14 H14 119.2 . . ?
C12 C16 C21 122.0(6) . . ?
C43 C16 C12 120.4(6) . . ?
C43 C16 C21 117.5(6) . . ?
Zn2 O3W H3WA 115.1 . . ?
Zn2 O3W H3WB 116.8 . . ?
H3WA O3W H3WB 97.1 . . ?
C30 C18 N1 122.6(7) . . ?
C57 C18 N1 117.2(6) . . ?
C57 C18 C30 120.3(6) . . ?
C58 C20 N12 123.6(6) . . ?
C49 C20 N12 116.7(5) . . ?
C49 C20 C58 119.6(6) . . ?
C40 C22 C75 123.2(6) . . ?
C40 C22 C45 118.4(6) . . ?
C45 C22 C75 118.3(6) . . ?
C1 C24 H24 120.4 . . ?
C1 C24 C32 119.1(7) . . ?
C32 C24 H24 120.4 . . ?
C19 C26 C8 117.8(6) . . ?
C39 C26 C8 123.4(6) . . ?
C39 C26 C19 118.2(6) . . ?
C9 N5 C69 122.0(8) . . ?
C56 C28 C17 122.7(6) . . ?
C41 C28 C56 117.8(6) . . ?
C41 C28 C17 119.4(6) . . ?
C18 C30 H30 121.0 . . ?
C74 C30 C18 118.0(7) . . ?
C74 C30 H30 121.0 . . ?
N7 C32 C24 122.1(6) . . ?
N7 C32 H32 118.9 . . ?
C24 C32 H32 118.9 . . ?
O51 C34 N1 124.2(6) . . ?
O51 C34 C6 118.7(6) . . ?
N1 C34 C6 117.1(6) . . ?
C42 C36 N3 123.0(6) . . ?
C42 C36 C27 119.2(6) . . ?
C27 C36 N3 117.8(6) . . ?
C23 C38 H38 119.8 . . ?
C57 C38 H38 119.8 . . ?
C57 C38 C23 120.4(7) . . ?
C22 C40 H40 118.8 . . ?
C22 C40 C42 122.3(6) . . ?
C42 C40 H40 118.8 . . ?
C36 C42 H42 120.5 . . ?
C40 C42 C36 119.0(7) . . ?
C40 C42 H42 120.5 . . ?
C58 C44 H44 119.4 . . ?
C58 C44 C25 121.2(6) . . ?
C25 C44 H44 119.4 . . ?
C72 C46 H46 119.9 . . ?
C3 C46 H46 119.9 . . ?
C3 C46 C72 120.1(6) . . ?
C49 C48 H48 119.6 . . ?
C49 C48 C25 120.9(6) . . ?
C25 C48 H48 119.6 . . ?
N8 C50 C12 121.5(7) . . ?
N8 C50 H50 119.2 . . ?
C12 C50 H50 119.2 . . ?
N9 C52 C51 116.5(7) . . ?
C65 C52 N9 124.8(6) . . ?
C65 C52 C51 118.7(7) . . ?
O53 C54 N12 125.5(6) . . ?
O53 C54 C1 120.7(6) . . ?
N12 C54 C1 113.9(5) . . ?
C28 C56 H56 120.6 . . ?
C68 C56 C28 118.7(6) . . ?
C68 C56 H56 120.6 . . ?
C20 C58 H58 120.1 . . ?
C44 C58 C20 119.8(6) . . ?
C44 C58 H58 120.1 . . ?
C6 C60 H60 120.1 . . ?
C14 C60 C6 119.7(7) . . ?
C14 C60 H60 120.1 . . ?
C19 C62 H62 119.8 . . ?
C19 C62 C11 120.3(6) . . ?
C11 C62 H62 119.8 . . ?
C4 C64 H64 120.4 . . ?
C6 C64 C4 119.1(6) . . ?
C6 C64 H64 120.4 . . ?
C70 C66 H66 119.4 . . ?
C70 C66 C72 121.2(6) . . ?
C72 C66 H66 119.4 . . ?
N6 C68 C56 124.3(6) . . ?
N6 C68 H68 117.8 . . ?
C56 C68 H68 117.8 . . ?
C66 C70 H70 119.4 . . ?
C66 C70 C55 121.1(7) . . ?
C55 C70 H70 119.4 . . ?
N10 C72 C46 123.0(6) . . ?
C66 C72 N10 118.3(6) . . ?
C66 C72 C46 118.7(6) . . ?
C30 C74 H74 119.0 . . ?
C23 C74 C30 122.0(7) . . ?
C23 C74 H74 119.0 . . ?
O3 C75 C22 121.0(6) . . ?
O3 C75 C55 119.1(6) . . ?
C22 C75 C55 120.0(6) . . ?
C26 C19 H19 119.7 . . ?
C62 C19 C26 120.7(7) . . ?
C62 C19 H19 119.7 . . ?
C26 C39 H39 119.1 . . ?
C47 C39 C26 121.9(6) . . ?
C47 C39 H39 119.1 . . ?
N6 C5 H5 118.8 . . ?
N6 C5 C41 122.5(7) . . ?
C41 C5 H5 118.8 . . ?
C28 C41 C5 120.3(6) . . ?
C28 C41 H41 119.8 . . ?
C5 C41 H41 119.8 . . ?
O25 C21 N3 125.1(6) . . ?
O25 C21 C16 120.1(7) . . ?
N3 C21 C16 114.8(6) . . ?
C16 C43 H43 120.4 . . ?
C16 C43 C15 119.2(7) . . ?
C15 C43 H43 120.4 . . ?
C62 C11 C47 120.1(6) . . ?
C62 C11 N11 124.2(6) . . ?
C47 C11 N11 115.7(7) . . ?
C22 C45 H45 119.9 . . ?
C27 C45 C22 120.1(7) . . ?
C27 C45 H45 119.9 . . ?
C38 C23 C61 121.4(7) . . ?
C74 C23 C38 119.5(6) . . ?
C74 C23 C61 119.1(7) . . ?
C39 C47 C11 118.9(7) . . ?
C39 C47 H47 120.6 . . ?
C11 C47 H47 120.6 . . ?
C46 C3 H3A 119.8 . . ?
C46 C3 C55 120.4(6) . . ?
C55 C3 H3A 119.8 . . ?
C20 C49 H49 120.0 . . ?
C48 C49 C20 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C44 C25 C8 123.5(6) . . ?
C48 C25 C8 118.0(6) . . ?
C48 C25 C44 118.5(6) . . ?
C52 C51 H51 120.1 . . ?
C59 C51 C52 119.9(7) . . ?
C59 C51 H51 120.1 . . ?
C7 C13 C33 118.5(7) . . ?
C7 C13 C67 116.4(7) . . ?
C33 C13 C67 125.0(6) . . ?
C1 C53 H53 120.4 . . ?
C10 C53 C1 119.2(6) . . ?
C10 C53 H53 120.4 . . ?
C36 C27 H27 119.5 . . ?
C45 C27 C36 120.9(6) . . ?
C45 C27 H27 119.5 . . ?
C70 C55 C75 117.7(6) . . ?
C70 C55 C3 118.4(6) . . ?
C3 C55 C75 123.6(6) . . ?
C13 C7 H7 120.3 . . ?
C63 C7 C13 119.4(7) . . ?
C63 C7 H7 120.3 . . ?
C18 C57 H57 120.0 . . ?
C38 C57 C18 119.9(7) . . ?
C38 C57 H57 120.0 . . ?
C59 C29 C61 122.8(6) . . ?
C59 C29 C35 117.3(7) . . ?
C35 C29 C61 119.8(7) . . ?
C51 C59 C29 122.2(7) . . ?
C51 C59 H59 118.9 . . ?
C29 C59 H59 118.9 . . ?
N8 C15 C43 119.2(7) . . ?
N8 C15 H15 120.4 . . ?
C43 C15 H15 120.4 . . ?
O7 C61 C23 119.0(7) . . ?
O7 C61 C29 120.5(7) . . ?
C29 C61 C23 120.3(6) . . ?
C2 C31 C73 118.7(7) . . ?
C2 C31 C37 118.0(8) . . ?
C73 C31 C37 123.1(7) . . ?
N2 C63 C7 122.0(7) . . ?
N2 C63 H63 119.0 . . ?
C7 C63 H63 119.0 . . ?
C31 C2 H2 120.1 . . ?
C31 C2 C9 119.9(9) . . ?
C9 C2 H2 120.1 . . ?
C52 C65 H65 119.8 . . ?
C35 C65 C52 120.4(7) . . ?
C35 C65 H65 119.8 . . ?
C11 N11 H11 115.0 . . ?
C37 N11 C11 130.0(7) . . ?
C37 N11 H11 115.0 . . ?
C13 C33 H33 120.5 . . ?
C71 C33 C13 119.0(7) . . ?
C71 C33 H33 120.5 . . ?
O55 C67 N9 124.1(8) . . ?
O55 C67 C13 119.4(7) . . ?
N9 C67 C13 116.6(6) . . ?
N10 C17 C28 117.1(6) . . ?
O15 C17 N10 123.4(7) . . ?
O15 C17 C28 119.5(7) . . ?
H5WA O5W H5WB 104.5 . . ?
N5 C69 H69 119.1 . . ?
N5 C69 C73 121.9(9) . . ?
C73 C69 H69 119.1 . . ?
C29 C35 H35 119.2 . . ?
C65 C35 C29 121.6(7) . . ?
C65 C35 H35 119.2 . . ?
N2 C71 C33 120.8(7) . . ?
N2 C71 H71 119.6 . . ?
C33 C71 H71 119.6 . . ?
N5 C9 C2 119.3(8) . . ?
N5 C9 H9 120.4 . . ?
C2 C9 H9 120.4 . . ?
C31 C73 H73 120.9 . . ?
C69 C73 C31 118.2(8) . . ?
C69 C73 H73 120.9 . . ?
O59 C37 C31 117.5(7) . . ?
O59 C37 N11 123.3(8) . . ?
N11 C37 C31 119.2(8) . . ?
H29A O29 H29B 104.5 . . ?

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
Zn1 N6 C68 C56 169.4(6) . . . . ?
Zn1 N6 C5 C41 -168.5(6) . . . . ?
O22 Mo7 O36 Mo2 14.07(18) . . . . ?
O22 Mo7 O2 Zn2 123.5(14) . . . . ?
O22 Mo2 O30 Mo5 -88.2(2) . . . . ?
O4 Mo4 O46 Mo3 87.7(2) . . . . ?
O4 Mo8 O48 Mo4 -16.37(18) . . . . ?
O6 Mo6 O34 Mo1 18.9(2) . . . . ?
O8 Mo6 O34 Mo1 90.7(2) . . . . ?
O8 Mo8 O48 Mo4 -87.8(2) . . . . ?
O10 Mo7 O36 Mo2 85.5(2) . . . . ?
O10 Mo7 O2 Zn2 142.8(16) . . . . ?
O10 Mo11 O35 Mo9 -89.1(2) . . . . ?
O16 Mo10 O40 Mo9 -93.1(2) . . . . ?
O18 Mo4 O46 Mo3 15.9(2) . . . . ?
O20 Mo11 O35 Mo9 -18.7(2) . . . . ?
O1 Mo4 O46 Mo3 -68.9(3) . . . . ?
O26 Mo10 O40 Mo9 -20.5(2) . . . . ?
O32 Mo6 O34 Mo1 -65.5(3) . . . . ?
O36 Mo7 O2 Zn2 49.7(16) . . . . ?
O36 Mo2 O30 Mo5 -36.7(5) . . . . ?
O38 Mo2 O30 Mo5 -17.1(2) . . . . ?
O42 Mo6 O34 Mo1 59.4(4) . . . . ?
O42 Mo8 O48 Mo4 -44.8(5) . . . . ?
O44 Mo10 O40 Mo9 -55.8(5) . . . . ?
O48 Mo4 O46 Mo3 39.6(5) . . . . ?
O50 Mo10 O40 Mo9 175.8(2) . . . . ?
O52 Mo4 O46 Mo3 -176.0(2) . . . . ?
O56 Mo7 O36 Mo2 37.8(5) . . . . ?
O56 Mo7 O2 Zn2 -147.8(16) . . . . ?
O56 Mo11 O35 Mo9 -53.2(5) . . . . ?
O58 Mo10 O40 Mo9 69.0(3) . . . . ?
O62 Mo2 O30 Mo5 67.7(3) . . . . ?
O2 Mo7 O36 Mo2 171.4(2) . . . . ?
O27 Mo7 O36 Mo2 -81.1(2) . . . . ?
O27 Mo7 O2 Zn2 -56.2(16) . . . . ?
O17 Mo8 O48 Mo4 -174.9(2) . . . . ?
O37 Mo8 O48 Mo4 76.8(2) . . . . ?
O5 C8 C26 C19 -27.9(11) . . . . ?
O5 C8 C26 C39 142.6(8) . . . . ?
O5 C8 C25 C44 158.1(7) . . . . ?
O5 C8 C25 C48 -19.3(11) . . . . ?
O21 Mo2 O30 Mo5 174.2(3) . . . . ?
O11 Mo6 O34 Mo1 -173.8(3) . . . . ?
O47 Mo11 O35 Mo9 69.3(3) . . . . ?
O3 C75 C55 C70 -23.2(10) . . . . ?
O3 C75 C55 C3 150.1(7) . . . . ?
N1 C18 C30 C74 178.7(7) . . . . ?
N1 C18 C57 C38 179.8(6) . . . . ?
N4 C4 C64 C6 0.7(11) . . . . ?
N4 C14 C60 C6 0.5(12) . . . . ?
O13 Mo11 O35 Mo9 -179.8(3) . . . . ?
N6 C5 C41 C28 -1.4(13) . . . . ?
N12 C20 C58 C44 177.7(7) . . . . ?
N12 C20 C49 C48 -177.9(6) . . . . ?
N3 C36 C42 C40 -178.9(6) . . . . ?
N3 C36 C27 C45 179.9(7) . . . . ?
N7 C10 C53 C1 2.8(12) . . . . ?
C1 C24 C32 N7 0.0(11) . . . . ?
C4 N4 C14 C60 0.3(11) . . . . ?
C8 C26 C19 C62 170.3(7) . . . . ?
C8 C26 C39 C47 -169.4(7) . . . . ?
C10 N7 C32 C24 -0.3(12) . . . . ?
N9 C52 C51 C59 179.1(7) . . . . ?
N9 C52 C65 C35 -177.7(8) . . . . ?
C12 C16 C21 O25 -150.6(7) . . . . ?
C12 C16 C21 N3 30.8(9) . . . . ?
C12 C16 C43 C15 -3.7(11) . . . . ?
C14 N4 C4 C64 -1.0(11) . . . . ?
C16 C12 C50 N8 -0.6(11) . . . . ?
C16 C43 C15 N8 2.6(11) . . . . ?
C18 N1 C34 O51 -5.6(13) . . . . ?
C18 N1 C34 C6 171.8(7) . . . . ?
C18 C30 C74 C23 1.0(12) . . . . ?
C20 N12 C54 O53 5.7(12) . . . . ?
C20 N12 C54 C1 -173.0(6) . . . . ?
C22 C40 C42 C36 -0.2(11) . . . . ?
C22 C75 C55 C70 157.8(6) . . . . ?
C22 C75 C55 C3 -28.9(10) . . . . ?
C22 C45 C27 C36 -1.8(11) . . . . ?
C24 C1 C54 O53 -151.8(7) . . . . ?
C24 C1 C54 N12 27.0(10) . . . . ?
C24 C1 C53 C10 -3.1(11) . . . . ?
C26 C8 C25 C44 -26.9(10) . . . . ?
C26 C8 C25 C48 155.7(7) . . . . ?
C26 C39 C47 C11 0.2(11) . . . . ?
N5 C69 C73 C31 1.2(13) . . . . ?
C28 C56 C68 N6 0.0(12) . . . . ?
C30 C18 C57 C38 -0.5(11) . . . . ?
C30 C74 C23 C38 0.5(12) . . . . ?
C30 C74 C23 C61 178.4(7) . . . . ?
C32 N7 C10 C53 -1.1(12) . . . . ?
C34 N1 C18 C30 29.1(11) . . . . ?
C34 N1 C18 C57 -151.2(8) . . . . ?
C34 C6 C60 C14 176.5(7) . . . . ?
C34 C6 C64 C4 -177.0(7) . . . . ?
C36 N3 C21 O25 0.9(12) . . . . ?
C36 N3 C21 C16 179.5(6) . . . . ?
C38 C23 C61 O7 147.8(8) . . . . ?
C38 C23 C61 C29 -35.6(11) . . . . ?
C40 C22 C75 O3 149.0(7) . . . . ?
C40 C22 C75 C55 -32.0(10) . . . . ?
C40 C22 C45 C27 2.6(11) . . . . ?
C42 C36 C27 C45 0.0(11) . . . . ?
C46 C3 C55 C70 -1.6(10) . . . . ?
C46 C3 C55 C75 -174.8(7) . . . . ?
C50 N8 C15 C43 -0.6(11) . . . . ?
C50 C12 C16 C21 -179.0(6) . . . . ?
C50 C12 C16 C43 2.7(10) . . . . ?
C52 N9 C67 O55 0.1(13) . . . . ?
C52 N9 C67 C13 179.0(7) . . . . ?
C52 C51 C59 C29 -1.6(12) . . . . ?
C52 C65 C35 C29 -1.0(13) . . . . ?
C54 N12 C20 C58 19.8(11) . . . . ?
C54 N12 C20 C49 -164.8(7) . . . . ?
C54 C1 C24 C32 179.5(7) . . . . ?
C54 C1 C53 C10 179.0(7) . . . . ?
C56 C28 C41 C5 -1.5(12) . . . . ?
C56 C28 C17 N10 -29.4(12) . . . . ?
C56 C28 C17 O15 148.9(9) . . . . ?
C58 C20 C49 C48 -2.3(11) . . . . ?
C58 C44 C25 C8 -178.7(7) . . . . ?
C58 C44 C25 C48 -1.2(11) . . . . ?
C60 C6 C34 O51 -7.0(11) . . . . ?
C60 C6 C34 N1 175.5(7) . . . . ?
C60 C6 C64 C4 0.2(11) . . . . ?
C62 C11 C47 C39 -1.9(12) . . . . ?
C62 C11 N11 C37 4.9(14) . . . . ?
C64 C6 C34 O51 170.2(7) . . . . ?
C64 C6 C34 N1 -7.4(11) . . . . ?
C64 C6 C60 C14 -0.8(11) . . . . ?
C66 C70 C55 C75 175.3(7) . . . . ?
C66 C70 C55 C3 1.7(11) . . . . ?
C68 N6 C5 C41 3.6(11) . . . . ?
C70 C66 C72 N10 179.0(6) . . . . ?
C70 C66 C72 C46 -1.5(11) . . . . ?
C72 N10 C17 C28 174.9(6) . . . . ?
C72 N10 C17 O15 -3.2(14) . . . . ?
C72 C46 C3 C55 -0.1(11) . . . . ?
C72 C66 C70 C55 -0.2(11) . . . . ?
C74 C23 C61 O7 -30.1(11) . . . . ?
C74 C23 C61 C29 146.5(8) . . . . ?
C75 C22 C40 C42 -176.8(6) . . . . ?
C75 C22 C45 C27 178.0(6) . . . . ?
C19 C26 C39 C47 1.0(11) . . . . ?
C19 C62 C11 C47 2.3(12) . . . . ?
C19 C62 C11 N11 -174.5(7) . . . . ?
C39 C26 C19 C62 -0.6(11) . . . . ?
C5 N6 C68 C56 -2.9(11) . . . . ?
C41 C28 C56 C68 2.2(11) . . . . ?
C41 C28 C17 N10 152.9(8) . . . . ?
C41 C28 C17 O15 -28.9(13) . . . . ?
C21 N3 C36 C42 2.8(11) . . . . ?
C21 N3 C36 C27 -177.1(7) . . . . ?
C21 C16 C43 C15 177.9(6) . . . . ?
C43 C16 C21 O25 27.8(10) . . . . ?
C43 C16 C21 N3 -150.8(7) . . . . ?
C11 C62 C19 C26 -1.0(12) . . . . ?
C11 N11 C37 O59 -16.7(17) . . . . ?
C11 N11 C37 C31 161.5(8) . . . . ?
C45 C22 C40 C42 -1.7(11) . . . . ?
C45 C22 C75 O3 -26.2(10) . . . . ?
C45 C22 C75 C55 152.8(6) . . . . ?
C23 C38 C57 C18 2.0(11) . . . . ?
C47 C11 N11 C37 -172.1(9) . . . . ?
C3 C46 C72 N10 -178.9(7) . . . . ?
C3 C46 C72 C66 1.6(10) . . . . ?
C49 C20 C58 C44 2.4(11) . . . . ?
C49 C48 C25 C8 178.9(7) . . . . ?
C49 C48 C25 C44 1.3(11) . . . . ?
C25 C8 C26 C19 157.1(7) . . . . ?
C25 C8 C26 C39 -32.5(10) . . . . ?
C25 C44 C58 C20 -0.7(11) . . . . ?
C25 C48 C49 C20 0.4(11) . . . . ?
C51 C52 C65 C35 0.6(12) . . . . ?
C13 C7 C63 N2 2.6(13) . . . . ?
C13 C33 C71 N2 2.0(12) . . . . ?
C53 C1 C24 C32 1.7(10) . . . . ?
C53 C1 C54 O53 26.0(10) . . . . ?
C53 C1 C54 N12 -155.2(7) . . . . ?
C27 C36 C42 C40 1.0(10) . . . . ?
C7 C13 C33 C71 -2.4(11) . . . . ?
C7 C13 C67 O55 0.5(11) . . . . ?
C7 C13 C67 N9 -178.5(7) . . . . ?
C57 C18 C30 C74 -1.0(11) . . . . ?
C57 C38 C23 C74 -2.0(11) . . . . ?
C57 C38 C23 C61 -179.9(7) . . . . ?
C59 C29 C61 O7 156.5(8) . . . . ?
C59 C29 C61 C23 -19.9(12) . . . . ?
C59 C29 C35 C65 0.1(13) . . . . ?
C15 N8 C50 C12 -0.4(11) . . . . ?
C61 C29 C59 C51 -174.4(8) . . . . ?
C61 C29 C35 C65 175.9(8) . . . . ?
C31 C2 C9 N5 2.3(15) . . . . ?
C63 N2 C71 C33 0.6(11) . . . . ?
C2 C31 C73 C69 0.8(13) . . . . ?
C2 C31 C37 O59 1.0(13) . . . . ?
C2 C31 C37 N11 -177.3(9) . . . . ?
C65 C52 C51 C59 0.7(12) . . . . ?
N11 C11 C47 C39 175.2(7) . . . . ?
C33 C13 C7 C63 0.2(12) . . . . ?
C33 C13 C67 O55 179.2(8) . . . . ?
C33 C13 C67 N9 0.3(11) . . . . ?
C67 N9 C52 C51 -157.6(7) . . . . ?
C67 N9 C52 C65 20.8(13) . . . . ?
C67 C13 C7 C63 179.0(7) . . . . ?
C67 C13 C33 C71 178.9(7) . . . . ?
C17 N10 C72 C46 15.8(12) . . . . ?
C17 N10 C72 C66 -164.7(7) . . . . ?
C17 C28 C56 C68 -175.6(7) . . . . ?
C17 C28 C41 C5 176.3(8) . . . . ?
C69 N5 C9 C2 -0.4(15) . . . . ?
C35 C29 C59 C51 1.2(12) . . . . ?
C35 C29 C61 O7 -19.0(12) . . . . ?
C35 C29 C61 C23 164.5(7) . . . . ?
C71 N2 C63 C7 -3.0(12) . . . . ?
C9 N5 C69 C73 -1.4(14) . . . . ?
C73 C31 C2 C9 -2.5(14) . . . . ?
C73 C31 C37 O59 176.4(9) . . . . ?
C73 C31 C37 N11 -1.9(13) . . . . ?
C37 C31 C2 C9 173.1(8) . . . . ?
C37 C31 C73 C69 -174.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

