# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2123434'
loop_
_audit_author_name
_audit_author_address
'Xiang Wang'
;bohai university
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Cu Mo8 N10 O28, H2 O'
_chemical_formula_sum            'C36 H42 Cu Mo8 N10 O29'
_chemical_formula_weight         1901.80
_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'
Cu Cu 0.3201 1.2651 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.4459(4)
_cell_length_b                   24.3390(11)
_cell_length_c                   24.7639(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.4410(10)
_cell_angle_gamma                90
_cell_volume                     5067.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.564
_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    2.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3668.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16628
_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         26.677
_diffrn_reflns_theta_min         1.652
_diffrn_ambient_temperature      273.15
_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3871
_reflns_number_total             5367
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.012
_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)+(0.0329P)²+1.5361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0782
_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
 H2WA-N4
 2.5 with sigma of 0.02
 H2WA-O2W
 0.95 with sigma of 0.02
3. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C17(H17), C14(H14), C13(H13), C11(H11), C10(H10), C9(H9),
 C8(H8), C5(H5), C4(H4), C3(H3), C2(H2A), C1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O13 O 0.0334(4) 0.19348(13) 0.57304(14) 0.0253(8) Uani 1 1 d . . . . .
O12 O 0.1940(4) 0.36071(12) 0.40605(14) 0.0262(8) Uani 1 1 d . . . . .
O11 O 0.0646(4) 0.16730(13) 0.37684(15) 0.0304(9) Uani 1 1 d . . . . .
O10 O -0.1161(4) 0.20857(13) 0.47226(14) 0.0271(9) Uani 1 1 d . . . . .
O9 O 0.0752(5) 0.28747(15) 0.32933(16) 0.0379(10) Uani 1 1 d . . . . .
O2W O 0.0963(5) 0.49383(18) 0.58021(16) 0.0329(10) Uani 1 1 d D . . . .
O8 O 0.0429(5) 0.40755(13) 0.48770(15) 0.0303(9) Uani 1 1 d . . . . .
O7 O 0.3462(4) 0.11666(13) 0.39886(15) 0.0306(9) Uani 1 1 d . . . . .
O6 O -0.1111(4) 0.32822(14) 0.42744(15) 0.0335(9) Uani 1 1 d . . . . .
O5 O 0.3592(5) 0.33130(15) 0.31524(16) 0.0409(10) Uani 1 1 d . . . . .
N5 N 0.4094(5) 0.51326(15) 0.42641(17) 0.0216(10) Uani 1 1 d . . . . .
N4 N 0.2077(5) 0.51700(16) 0.47561(17) 0.0248(10) Uani 1 1 d D . . . .
O1W O 0.000000 0.3672(3) 0.250000 0.0502(18) Uani 1 2 d GS T P . .
H1WA H -0.015316 0.347143 0.221889 0.075 Uiso 0.5 1 d G U P . .
H1WB H 0.099414 0.365039 0.259090 0.075 Uiso 0.5 1 d G U P . .
N3 N 0.7969(5) 0.67255(18) 0.19040(18) 0.0301(11) Uani 1 1 d . . . . .
N2 N 0.7776(6) 0.7465(2) 0.1427(2) 0.0451(14) Uani 1 1 d . . . . .
H2 H 0.767035 0.768184 0.115177 0.054 Uiso 1 1 calc R U . . .
N1 N 0.7685(6) 0.45635(18) 0.2586(2) 0.0388(13) Uani 1 1 d . . . . .
H1 H 0.804360 0.425816 0.247215 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6433(6) 0.5186(2) 0.3085(2) 0.0222(11) Uani 1 1 d . . . . .
C17 C 0.5535(6) 0.53535(19) 0.3494(2) 0.0196(11) Uani 1 1 d . . . . .
H17 H 0.526150 0.572090 0.353026 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7937(6) 0.6162(2) 0.2062(2) 0.0270(12) Uani 1 1 d . . . . .
C15 C 0.7872(7) 0.5074(2) 0.2357(2) 0.0281(13) Uani 1 1 d . . . . .
C14 C 0.2961(7) 0.5643(2) 0.4833(2) 0.0313(13) Uani 1 1 d . . . . .
H14 H 0.273600 0.593229 0.505866 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7785(7) 0.6919(3) 0.1399(2) 0.0391(15) Uani 1 1 d . . . . .
H13 H 0.768178 0.670961 0.108337 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7116(6) 0.5473(2) 0.2656(2) 0.0252(12) Uani 1 1 d . . . . .
C11 C 0.7150(6) 0.6022(2) 0.2506(2) 0.0267(12) Uani 1 1 d . . . . .
H11 H 0.665554 0.628934 0.270046 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2798(6) 0.4874(2) 0.4404(2) 0.0286(13) Uani 1 1 d . . . . .
H10 H 0.244966 0.453308 0.427201 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4187(7) 0.5621(2) 0.4535(2) 0.0299(13) Uani 1 1 d . . . . .
H9 H 0.496370 0.588932 0.451414 0.036 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25766(6) 0.30030(2) 0.36205(2) 0.02579(12) Uani 1 1 d . . . . .
Mo2 Mo 0.06647(5) 0.34318(2) 0.46221(2) 0.02149(12) Uani 1 1 d . . . . .
Mo3 Mo 0.24754(5) 0.17647(2) 0.40987(2) 0.02086(12) Uani 1 1 d . . . . .
Mo4 Mo 0.05853(5) 0.22019(2) 0.50893(2) 0.01673(11) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.500000 0.500000 0.0258(2) Uani 1 2 d S . P . .
O4 O 0.0408(4) 0.29775(13) 0.52747(13) 0.0208(8) Uani 1 1 d . . . . .
O3 O 0.1834(4) 0.26007(12) 0.44738(13) 0.0192(7) Uani 1 1 d . . . . .
O2 O 0.1872(4) 0.16049(12) 0.48460(13) 0.0197(8) Uani 1 1 d . . . . .
O1 O 0.3392(4) 0.22622(13) 0.36377(14) 0.0273(8) Uani 1 1 d . . . . .
C8 C 0.8674(7) 0.5225(2) 0.1909(2) 0.0355(14) Uani 1 1 d . . . . .
H8 H 0.918380 0.496305 0.171299 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5058(6) 0.49638(19) 0.3847(2) 0.0229(12) Uani 1 1 d . . . . .
C6 C 0.6822(7) 0.4627(2) 0.3031(2) 0.0279(12) Uani 1 1 d . . . . .
C5 C 0.8685(7) 0.5770(2) 0.1767(2) 0.0343(14) Uani 1 1 d . . . . .
H5 H 0.920071 0.587909 0.146926 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6335(8) 0.4239(2) 0.3387(3) 0.0410(16) Uani 1 1 d . . . . .
H4 H 0.659457 0.387015 0.335240 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8062(7) 0.7171(2) 0.2256(2) 0.0388(15) Uani 1 1 d . . . . .
H3 H 0.817499 0.715424 0.263294 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5457(7) 0.4412(2) 0.3795(2) 0.0361(15) Uani 1 1 d . . . . .
H2A H 0.512286 0.415680 0.403962 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7959(8) 0.7629(3) 0.1953(3) 0.0496(18) Uani 1 1 d . . . . .
H1A H 0.800438 0.798920 0.207970 0.059 Uiso 1 1 calc R U . . .
H2WA H 0.201(5) 0.508(4) 0.5765(9) 0.19(6) Uiso 1 1 d D . . . .
H2WB H 0.111(10) 0.462(3) 0.589(3) 0.10(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
O13 Mo1 2.277(3) 7_556 ?
O13 Mo4 1.747(3) . ?
O12 Mo1 1.936(3) . ?
O12 Mo2 1.887(4) . ?
O11 Mo3 1.693(4) . ?
O10 Mo4 1.681(3) . ?
O9 Mo1 1.700(4) . ?
O2W Cu1 2.079(4) . ?
O2W H2WA 0.96(2) . ?
O2W H2WB 0.81(8) . ?
O8 Mo2 1.708(3) . ?
O8 Cu1 2.304(3) . ?
O7 Mo3 1.712(3) . ?
O6 Mo2 1.697(4) . ?
O5 Mo1 1.684(4) . ?
N5 C10 1.337(6) . ?
N5 C9 1.364(6) . ?
N5 C7 1.434(6) . ?
N4 C14 1.375(6) . ?
N4 C10 1.322(7) . ?
N4 Cu1 1.953(4) . ?
O1W H1WA 0.85(14) 2 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?
O1W H1WB 0.850(15) 2 ?
N3 C16 1.426(6) . ?
N3 C13 1.331(7) . ?
N3 C3 1.388(7) . ?
N2 H2 0.8600 . ?
N2 C13 1.331(7) . ?
N2 C1 1.359(8) . ?
N1 H1 0.8600 . ?
N1 C15 1.382(6) . ?
N1 C6 1.386(7) . ?
C18 C17 1.383(7) . ?
C18 C12 1.436(7) . ?
C18 C6 1.410(7) . ?
C17 H17 0.9300 . ?
C17 C7 1.375(7) . ?
C16 C11 1.382(7) . ?
C16 C5 1.389(8) . ?
C15 C12 1.411(7) . ?
C15 C8 1.402(8) . ?
C14 H14 0.9300 . ?
C14 C9 1.329(8) . ?
C13 H13 0.9300 . ?
C12 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
Mo1 O3 2.463(3) . ?
Mo1 O1 1.929(3) . ?
Mo2 Mo4 3.2123(6) . ?
Mo2 O4 1.987(3) . ?
Mo2 O3 2.296(3) . ?
Mo2 O2 2.356(3) 7_556 ?
Mo3 O4 2.339(3) 7_556 ?
Mo3 O3 2.322(3) . ?
Mo3 O2 2.004(3) . ?
Mo3 O1 1.881(4) . ?
Mo4 O4 1.952(3) . ?
Mo4 O3 2.164(3) . ?
Mo4 O3 2.388(3) 7_556 ?
Mo4 O2 1.944(3) . ?
C8 H8 0.9300 . ?
C8 C5 1.374(8) . ?
C7 C2 1.394(7) . ?
C6 C4 1.382(8) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C4 C2 1.374(8) . ?
C3 H3 0.9300 . ?
C3 C1 1.342(8) . ?
C2 H2A 0.9300 . ?
C1 H1A 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
Mo4 O13 Mo1 117.65(18) . 7_556 ?
Mo2 O12 Mo1 116.84(16) . . ?
Cu1 O2W H2WA 99.4(16) . . ?
Cu1 O2W H2WB 111(6) . . ?
H2WA O2W H2WB 104(8) . . ?
Mo2 O8 Cu1 166.0(2) . . ?
C10 N5 C9 107.0(4) . . ?
C10 N5 C7 125.9(4) . . ?
C9 N5 C7 126.4(4) . . ?
C14 N4 Cu1 128.8(4) . . ?
C10 N4 C14 105.6(5) . . ?
C10 N4 Cu1 124.9(4) . . ?
H1WA O1W H1WA 109.9 . 2 ?
H1WA O1W H1WB 104.5 2 2 ?
H1WA O1W H1WB 71.2 . 2 ?
H1WA O1W H1WB 104.5 . . ?
H1WB O1W H1WA 71.2 . 2 ?
H1WB O1W H1WB 172.9 . 2 ?
C13 N3 C16 126.4(5) . . ?
C13 N3 C3 108.0(5) . . ?
C3 N3 C16 125.4(5) . . ?
C13 N2 H2 125.0 . . ?
C13 N2 C1 110.1(5) . . ?
C1 N2 H2 125.0 . . ?
C15 N1 H1 125.8 . . ?
C15 N1 C6 108.4(4) . . ?
C6 N1 H1 125.8 . . ?
C17 C18 C12 133.3(5) . . ?
C17 C18 C6 120.2(5) . . ?
C6 C18 C12 106.6(5) . . ?
C18 C17 H17 120.8 . . ?
C7 C17 C18 118.5(5) . . ?
C7 C17 H17 120.8 . . ?
C11 C16 N3 118.6(5) . . ?
C11 C16 C5 121.8(5) . . ?
C5 C16 N3 119.7(5) . . ?
N1 C15 C12 109.1(5) . . ?
N1 C15 C8 130.0(5) . . ?
C8 C15 C12 120.9(5) . . ?
N4 C14 H14 125.3 . . ?
C9 C14 N4 109.3(5) . . ?
C9 C14 H14 125.3 . . ?
N3 C13 N2 107.8(5) . . ?
N3 C13 H13 126.1 . . ?
N2 C13 H13 126.1 . . ?
C15 C12 C18 106.8(5) . . ?
C11 C12 C18 133.2(5) . . ?
C11 C12 C15 120.0(5) . . ?
C16 C11 C12 118.3(5) . . ?
C16 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N5 C10 H10 124.6 . . ?
N4 C10 N5 110.8(5) . . ?
N4 C10 H10 124.6 . . ?
N5 C9 H9 126.4 . . ?
C14 C9 N5 107.2(5) . . ?
C14 C9 H9 126.4 . . ?
O13 Mo1 O3 70.37(12) 7_556 . ?
O12 Mo1 O13 77.88(14) . 7_556 ?
O12 Mo1 O3 73.28(12) . . ?
O9 Mo1 O13 162.82(17) . 7_556 ?
O9 Mo1 O12 96.92(17) . . ?
O9 Mo1 O3 92.46(16) . . ?
O9 Mo1 O1 98.31(17) . . ?
O5 Mo1 O13 92.59(17) . 7_556 ?
O5 Mo1 O12 103.51(17) . . ?
O5 Mo1 O9 104.6(2) . . ?
O5 Mo1 O3 162.96(16) . . ?
O5 Mo1 O1 103.29(18) . . ?
O1 Mo1 O13 78.18(13) . 7_556 ?
O1 Mo1 O12 144.57(14) . . ?
O1 Mo1 O3 74.28(13) . . ?
O12 Mo2 Mo4 120.59(10) . . ?
O12 Mo2 O4 147.04(14) . . ?
O12 Mo2 O3 78.28(13) . . ?
O12 Mo2 O2 83.39(14) . 7_556 ?
O8 Mo2 O12 99.20(16) . . ?
O8 Mo2 Mo4 135.61(13) . . ?
O8 Mo2 O4 100.63(15) . . ?
O8 Mo2 O3 159.15(15) . . ?
O8 Mo2 O2 87.49(15) . 7_556 ?
O6 Mo2 O12 102.33(17) . . ?
O6 Mo2 O8 104.82(18) . . ?
O6 Mo2 Mo4 86.28(12) . . ?
O6 Mo2 O4 97.71(16) . . ?
O6 Mo2 O3 95.90(15) . . ?
O6 Mo2 O2 165.19(14) . 7_556 ?
O4 Mo2 Mo4 35.00(9) . . ?
O4 Mo2 O3 73.83(12) . . ?
O4 Mo2 O2 71.51(12) . 7_556 ?
O3 Mo2 Mo4 42.31(8) . . ?
O3 Mo2 O2 71.67(11) . 7_556 ?
O2 Mo2 Mo4 79.09(8) 7_556 . ?
O11 Mo3 O7 104.28(17) . . ?
O11 Mo3 O4 163.93(15) . 7_556 ?
O11 Mo3 O3 94.13(14) . . ?
O11 Mo3 O2 96.90(16) . . ?
O11 Mo3 O1 101.60(17) . . ?
O7 Mo3 O4 88.91(15) . 7_556 ?
O7 Mo3 O3 160.79(15) . . ?
O7 Mo3 O2 98.76(15) . . ?
O7 Mo3 O1 102.49(17) . . ?
O3 Mo3 O4 72.06(11) . 7_556 ?
O2 Mo3 O4 71.62(12) . 7_556 ?
O2 Mo3 O3 73.21(12) . . ?
O1 Mo3 O4 84.10(13) . 7_556 ?
O1 Mo3 O3 78.68(13) . . ?
O1 Mo3 O2 147.25(14) . . ?
O13 Mo4 Mo2 133.04(11) . . ?
O13 Mo4 O4 97.32(15) . . ?
O13 Mo4 O3 81.22(14) . 7_556 ?
O13 Mo4 O3 156.39(14) . . ?
O13 Mo4 O2 97.07(15) . . ?
O10 Mo4 O13 104.61(17) . . ?
O10 Mo4 Mo2 90.54(12) . . ?
O10 Mo4 O4 101.94(15) . . ?
O10 Mo4 O3 99.00(15) . . ?
O10 Mo4 O3 174.14(15) . 7_556 ?
O10 Mo4 O2 101.22(15) . . ?
O4 Mo4 Mo2 35.72(10) . . ?
O4 Mo4 O3 77.60(13) . . ?
O4 Mo4 O3 77.63(12) . 7_556 ?
O3 Mo4 Mo2 85.78(7) 7_556 . ?
O3 Mo4 Mo2 45.58(8) . . ?
O3 Mo4 O3 75.17(13) . 7_556 ?
O2 Mo4 Mo2 123.62(10) . . ?
O2 Mo4 O4 148.58(14) . . ?
O2 Mo4 O3 78.05(13) . . ?
O2 Mo4 O3 77.17(12) . 7_556 ?
O2W Cu1 O2W 180.0(2) 5_566 . ?
O2W Cu1 O8 89.79(15) 5_566 . ?
O2W Cu1 O8 90.21(15) 5_566 5_566 ?
O2W Cu1 O8 89.78(15) . 5_566 ?
O2W Cu1 O8 90.21(15) . . ?
O8 Cu1 O8 180.0 . 5_566 ?
N4 Cu1 O2W 91.68(18) . . ?
N4 Cu1 O2W 88.32(18) . 5_566 ?
N4 Cu1 O2W 91.68(18) 5_566 5_566 ?
N4 Cu1 O2W 88.32(18) 5_566 . ?
N4 Cu1 O8 90.52(15) . . ?
N4 Cu1 O8 90.52(15) 5_566 5_566 ?
N4 Cu1 O8 89.48(15) 5_566 . ?
N4 Cu1 O8 89.48(15) . 5_566 ?
N4 Cu1 N4 180.0 . 5_566 ?
Mo2 O4 Mo3 104.77(14) . 7_556 ?
Mo4 O4 Mo2 109.28(15) . . ?
Mo4 O4 Mo3 110.18(14) . 7_556 ?
Mo2 O3 Mo1 86.29(10) . . ?
Mo2 O3 Mo3 162.99(15) . . ?
Mo2 O3 Mo4 97.94(11) . 7_556 ?
Mo3 O3 Mo1 85.25(11) . . ?
Mo3 O3 Mo4 96.90(12) . 7_556 ?
Mo4 O3 Mo1 90.75(11) 7_556 . ?
Mo4 O3 Mo1 164.41(15) . . ?
Mo4 O3 Mo2 92.10(12) . . ?
Mo4 O3 Mo3 92.09(11) . . ?
Mo4 O3 Mo4 104.82(12) . 7_556 ?
Mo3 O2 Mo2 103.59(14) . 7_556 ?
Mo4 O2 Mo2 110.18(14) . 7_556 ?
Mo4 O2 Mo3 109.86(15) . . ?
Mo3 O1 Mo1 116.64(19) . . ?
C15 C8 H8 121.0 . . ?
C5 C8 C15 118.0(5) . . ?
C5 C8 H8 121.0 . . ?
C17 C7 N5 118.7(4) . . ?
C17 C7 C2 121.2(5) . . ?
C2 C7 N5 120.1(5) . . ?
N1 C6 C18 109.2(5) . . ?
C4 C6 N1 130.0(5) . . ?
C4 C6 C18 120.8(5) . . ?
C16 C5 H5 119.5 . . ?
C8 C5 C16 121.1(5) . . ?
C8 C5 H5 119.5 . . ?
C6 C4 H4 120.8 . . ?
C2 C4 C6 118.3(5) . . ?
C2 C4 H4 120.8 . . ?
N3 C3 H3 126.2 . . ?
C1 C3 N3 107.5(6) . . ?
C1 C3 H3 126.2 . . ?
C7 C2 H2A 119.5 . . ?
C4 C2 C7 121.0(5) . . ?
C4 C2 H2A 119.5 . . ?
N2 C1 H1A 126.7 . . ?
C3 C1 N2 106.6(6) . . ?
C3 C1 H1A 126.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Mo3 O1 Mo1 71.0(2) . . . . ?
O7 Mo3 O1 Mo1 178.64(19) . . . . ?
N5 C7 C2 C4 177.9(5) . . . . ?
N4 C14 C9 N5 0.0(7) . . . . ?
N3 C16 C11 C12 179.7(4) . . . . ?
N3 C16 C5 C8 -180.0(5) . . . . ?
N3 C3 C1 N2 1.1(8) . . . . ?
N1 C15 C12 C18 -0.4(6) . . . . ?
N1 C15 C12 C11 179.5(5) . . . . ?
N1 C15 C8 C5 -179.6(6) . . . . ?
N1 C6 C4 C2 -178.9(6) . . . . ?
C18 C17 C7 N5 -178.5(4) . . . . ?
C18 C17 C7 C2 -0.3(8) . . . . ?
C18 C12 C11 C16 179.8(5) . . . . ?
C18 C6 C4 C2 0.2(9) . . . . ?
C17 C18 C12 C15 -178.5(5) . . . . ?
C17 C18 C12 C11 1.7(10) . . . . ?
C17 C18 C6 N1 178.5(5) . . . . ?
C17 C18 C6 C4 -0.8(8) . . . . ?
C17 C7 C2 C4 -0.3(9) . . . . ?
C16 N3 C13 N2 175.5(5) . . . . ?
C16 N3 C3 C1 -176.1(5) . . . . ?
C15 N1 C6 C18 0.6(6) . . . . ?
C15 N1 C6 C4 179.9(6) . . . . ?
C15 C12 C11 C16 0.0(8) . . . . ?
C15 C8 C5 C16 0.6(8) . . . . ?
C14 N4 C10 N5 1.0(6) . . . . ?
C13 N3 C16 C11 -138.5(6) . . . . ?
C13 N3 C16 C5 41.2(8) . . . . ?
C13 N3 C3 C1 -1.1(7) . . . . ?
C13 N2 C1 C3 -0.8(8) . . . . ?
C12 C18 C17 C7 180.0(5) . . . . ?
C12 C18 C6 N1 -0.8(6) . . . . ?
C12 C18 C6 C4 179.8(5) . . . . ?
C12 C15 C8 C5 -0.7(8) . . . . ?
C11 C16 C5 C8 -0.2(9) . . . . ?
C10 N5 C9 C14 0.6(6) . . . . ?
C10 N5 C7 C17 135.2(5) . . . . ?
C10 N5 C7 C2 -43.0(8) . . . . ?
C10 N4 C14 C9 -0.6(6) . . . . ?
C9 N5 C10 N4 -1.0(6) . . . . ?
C9 N5 C7 C17 -34.6(7) . . . . ?
C9 N5 C7 C2 147.2(5) . . . . ?
Mo1 O13 Mo4 O10 179.95(17) 7_556 . . . ?
Mo1 O13 Mo4 Mo2 -75.2(2) 7_556 . . . ?
Mo1 O13 Mo4 O4 -75.63(18) 7_556 . . . ?
Mo1 O13 Mo4 O3 0.58(15) 7_556 . . 7_556 ?
Mo1 O13 Mo4 O3 0.1(5) 7_556 . . . ?
Mo1 O13 Mo4 O2 76.37(18) 7_556 . . . ?
Mo1 O12 Mo2 O8 -179.7(2) . . . . ?
Mo1 O12 Mo2 O6 -72.2(2) . . . . ?
Mo1 O12 Mo2 Mo4 20.7(2) . . . . ?
Mo1 O12 Mo2 O4 53.9(3) . . . . ?
Mo1 O12 Mo2 O3 21.31(17) . . . . ?
Mo1 O12 Mo2 O2 93.90(19) . . . 7_556 ?
Cu1 O8 Mo2 O12 44.5(9) . . . . ?
Cu1 O8 Mo2 O6 -60.9(9) . . . . ?
Cu1 O8 Mo2 Mo4 -161.0(8) . . . . ?
Cu1 O8 Mo2 O4 -161.9(9) . . . . ?
Cu1 O8 Mo2 O3 125.7(8) . . . . ?
Cu1 O8 Mo2 O2 127.4(9) . . . 7_556 ?
Cu1 N4 C14 C9 -170.8(4) . . . . ?
Cu1 N4 C10 N5 171.7(3) . . . . ?
O4 Mo3 O1 Mo1 -93.80(19) 7_556 . . . ?
O3 Mo3 O1 Mo1 -20.96(17) . . . . ?
O2 Mo3 O1 Mo1 -52.1(4) . . . . ?
C8 C15 C12 C18 -179.4(5) . . . . ?
C8 C15 C12 C11 0.4(8) . . . . ?
C7 N5 C10 N4 -172.4(4) . . . . ?
C7 N5 C9 C14 172.0(5) . . . . ?
C6 N1 C15 C12 -0.2(6) . . . . ?
C6 N1 C15 C8 178.8(6) . . . . ?
C6 C18 C17 C7 0.8(7) . . . . ?
C6 C18 C12 C15 0.7(6) . . . . ?
C6 C18 C12 C11 -179.1(6) . . . . ?
C6 C4 C2 C7 0.3(9) . . . . ?
C5 C16 C11 C12 -0.1(8) . . . . ?
C3 N3 C16 C11 35.5(8) . . . . ?
C3 N3 C16 C5 -144.7(6) . . . . ?
C3 N3 C13 N2 0.6(7) . . . . ?
C1 N2 C13 N3 0.1(7) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2123433'
loop_
_audit_author_name
_audit_author_address
'Xiang Wang'
;bohai university
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 Mo2 N10 Ni O7'
_chemical_formula_sum            'C36 H26 Mo2 N10 Ni O7'
_chemical_formula_weight         961.24

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'
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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.1311(14)
_cell_length_b                   19.995(2)
_cell_length_c                   14.5390(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.938(2)
_cell_angle_gamma                90
_cell_volume                     3518.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3946
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.17

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             1920.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.299
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22252
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         26.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7262
_reflns_number_gt                4862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²+11.8129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7234
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.47348(3) 0.54765(2) 0.41057(3) 0.02330(14) Uani 1 1 d . . . . .
Mo1 Mo 0.54002(4) 0.64742(2) 0.59045(3) 0.02753(14) Uani 1 1 d . . . . .
Ni1 Ni 0.48581(6) 0.74013(3) 0.41711(5) 0.02818(18) Uani 1 1 d . . . . .
O7 O 0.4963(3) 0.63721(17) 0.4514(2) 0.0283(8) Uani 1 1 d . . . . .
O6 O 0.4920(4) 0.45497(17) 0.4488(3) 0.0363(10) Uani 1 1 d . . . . .
O5 O 0.5632(4) 0.73086(19) 0.5571(3) 0.0410(10) Uani 1 1 d . . . . .
O4 O 0.5581(4) 0.5466(2) 0.3212(3) 0.0459(11) Uani 1 1 d . . . . .
N10 N 0.4101(4) 0.7233(2) 0.2881(3) 0.0329(11) Uani 1 1 d . . . . .
O3 O 0.3398(4) 0.5484(2) 0.3689(3) 0.0485(12) Uani 1 1 d . . . . .
N9 N 0.3334(4) 0.7413(2) 0.4709(3) 0.0378(11) Uani 1 1 d . . . . .
N8 N 0.3572(4) 0.2692(2) 0.6378(3) 0.0350(11) Uani 1 1 d . . . . .
O2 O 0.6609(4) 0.6218(2) 0.6472(4) 0.0578(13) Uani 1 1 d . . . . .
N7 N 0.3864(4) 0.6754(2) 0.1513(3) 0.0328(11) Uani 1 1 d . . . . .
N6 N 0.8909(4) 0.4303(2) 0.0479(3) 0.0376(11) Uani 1 1 d . . . . .
N5 N 0.1818(4) 0.7030(2) 0.5278(3) 0.0395(12) Uani 1 1 d . . . . .
N4 N 0.9943(4) 0.3433(2) 0.0860(3) 0.0406(12) Uani 1 1 d D . . . .
O1 O 0.4410(4) 0.6491(2) 0.6691(3) 0.0529(12) Uani 1 1 d . . . . .
N3 N 0.2062(4) 0.3183(2) 0.6772(3) 0.0365(11) Uani 1 1 d . . . . .
N2 N -0.1176(4) 0.5130(3) 0.6321(4) 0.0473(14) Uani 1 1 d . . . . .
H2 H -0.1881 0.5131 0.6355 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5546(5) 0.5779(3) -0.0021(4) 0.0332(13) Uani 1 1 d . . . . .
C35 C 0.5080(5) 0.5979(3) 0.0777(4) 0.0325(13) Uani 1 1 d . . . . .
H35 H 0.5342 0.5817 0.1351 0.039 Uiso 1 1 calc R U . . .
N1 N 0.5724(5) 0.5767(3) -0.1561(4) 0.0542(16) Uani 1 1 d . . . . .
H1 H 0.5598 0.5838 -0.2142 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6515(5) 0.5384(3) -0.0194(4) 0.0331(13) Uani 1 1 d . . . . .
C33 C 0.7290(5) 0.5028(3) 0.0363(4) 0.0343(13) Uani 1 1 d . . . . .
H33 H 0.7245 0.5008 0.0998 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8121(5) 0.4709(3) -0.0058(4) 0.0385(14) Uani 1 1 d . . . . .
C31 C 0.4541(5) 0.6848(3) 0.2282(4) 0.0331(13) Uani 1 1 d . . . . .
H31 H 0.5240 0.6659 0.2373 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4209(5) 0.6431(3) 0.0692(4) 0.0321(12) Uani 1 1 d . . . . .
C29 C 0.0564(5) 0.5475(3) 0.6088(4) 0.0370(14) Uani 1 1 d . . . . .
C28 C 0.2890(5) 0.3181(3) 0.6203(4) 0.0374(13) Uani 1 1 d . . . . .
H28 H 0.2964 0.3494 0.5738 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9295(5) 0.3704(3) 0.0211(4) 0.0373(14) Uani 1 1 d . . . . .
H27 H 0.9121 0.3510 -0.0362 0.045 Uiso 1 1 calc R U . . .
C26 C 0.0602(5) 0.4788(3) 0.6383(4) 0.0377(14) Uani 1 1 d . . . . .
C25 C 0.3076(5) 0.7402(3) 0.2478(4) 0.0416(14) Uani 1 1 d . . . . .
H25 H 0.2564 0.7672 0.2749 0.050 Uiso 1 1 calc R U . . .
C24 C -0.0558(5) 0.5662(4) 0.6062(4) 0.0409(15) Uani 1 1 d . . . . .
C23 C 0.1197(5) 0.3678(3) 0.6753(4) 0.0383(14) Uani 1 1 d . . . . .
C22 C 0.1024(5) 0.6556(3) 0.5563(4) 0.0388(14) Uani 1 1 d . . . . .
C21 C 0.2738(5) 0.6884(3) 0.4855(4) 0.0395(14) Uani 1 1 d . . . . .
H21 H 0.2930 0.6454 0.4685 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2925(5) 0.7124(3) 0.1644(5) 0.0442(15) Uani 1 1 d . . . . .
H20 H 0.2308 0.7170 0.1232 0.053 Uiso 1 1 calc R U . . .
C19 C -0.0497(5) 0.4595(3) 0.6517(4) 0.0413(15) Uani 1 1 d . . . . .
C18 C 0.5101(6) 0.6003(3) -0.0881(4) 0.0419(15) Uani 1 1 d . . . . .
C17 C 0.1458(5) 0.4326(3) 0.6520(4) 0.0395(14) Uani 1 1 d . . . . .
H17 H 0.2187 0.4452 0.6456 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3747(5) 0.6641(3) -0.0172(4) 0.0423(15) Uani 1 1 d . . . . .
H16 H 0.3146 0.6931 -0.0208 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1369(4) 0.5929(3) 0.5846(4) 0.0378(14) Uani 1 1 d . . . . .
H15 H 0.2112 0.5811 0.5874 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0107(5) 0.3493(4) 0.6900(4) 0.0468(16) Uani 1 1 d . . . . .
H14 H -0.0045 0.3055 0.7067 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6596(6) 0.5392(3) -0.1158(4) 0.0464(16) Uani 1 1 d . . . . .
C12 C -0.0888(5) 0.6308(4) 0.5798(4) 0.0491(17) Uani 1 1 d . . . . .
H12 H -0.1625 0.6437 0.5795 0.059 Uiso 1 1 calc R U . . .
C11 C -0.0091(5) 0.6750(4) 0.5541(4) 0.0469(16) Uani 1 1 d . . . . .
H11 H -0.0293 0.7179 0.5351 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2219(6) 0.2645(4) 0.7339(5) 0.0495(17) Uani 1 1 d . . . . .
H10 H 0.1772 0.2511 0.7800 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3155(6) 0.2345(3) 0.7097(4) 0.0467(16) Uani 1 1 d . . . . .
H9 H 0.3468 0.1964 0.7373 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9989(6) 0.3867(3) 0.1586(5) 0.0512(17) Uani 1 1 d . . . . .
H8 H 1.0398 0.3803 0.2144 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0739(5) 0.3948(3) 0.6802(4) 0.0462(16) Uani 1 1 d . . . . .
H7 H -0.1456 0.3829 0.6923 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2746(6) 0.7937(3) 0.5047(5) 0.0506(17) Uani 1 1 d . . . . .
H6 H 0.2959 0.8383 0.5035 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4182(6) 0.6418(3) -0.0962(4) 0.0466(16) Uani 1 1 d . . . . .
H5 H 0.3868 0.6541 -0.1539 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8202(6) 0.4726(3) -0.1014(5) 0.0531(18) Uani 1 1 d . . . . .
H4 H 0.8777 0.4504 -0.1275 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7441(7) 0.5067(4) -0.1563(5) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.7489 0.5081 -0.2199 0.072 Uiso 1 1 calc R U . . .
C2 C 0.1824(6) 0.7710(3) 0.5396(5) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.1291 0.7965 0.5665 0.071 Uiso 1 1 calc R U . . .
C1 C 0.9335(6) 0.4411(3) 0.1363(5) 0.0533(19) Uani 1 1 d . . . . .
H1A H 0.9208 0.4777 0.1735 0.064 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
Mo2 O3 1.692(4) . ?
Mo2 O4 1.710(4) . ?
Mo2 O7 1.901(4) . ?
Mo2 O6 1.943(4) . ?
Mo2 O6 2.060(4) 3_666 ?
Mo1 O2 1.711(4) . ?
Mo1 O1 1.715(4) . ?
Mo1 O5 1.765(4) . ?
Mo1 O7 2.065(4) . ?
Mo1 O6 2.153(4) 3_666 ?
Ni1 N9 2.056(5) . ?
Ni1 N10 2.058(5) . ?
Ni1 N4 2.079(5) 2_655 ?
Ni1 N8 2.123(5) 3_666 ?
Ni1 O7 2.119(4) . ?
Ni1 O5 2.191(4) . ?
O6 Mo2 2.060(4) 3_666 ?
O6 Mo1 2.153(4) 3_666 ?
N10 C31 1.305(7) . ?
N10 C25 1.379(7) . ?
N9 C21 1.306(8) . ?
N9 C6 1.377(8) . ?
N8 C28 1.294(7) . ?
N8 C9 1.380(7) . ?
N8 Ni1 2.123(5) 3_666 ?
N7 C31 1.354(7) . ?
N7 C20 1.383(7) . ?
N7 C30 1.444(7) . ?
N6 C27 1.354(7) . ?
N6 C1 1.369(8) . ?
N6 C32 1.442(8) . ?
N5 C21 1.342(7) . ?
N5 C2 1.370(8) . ?
N5 C22 1.434(8) . ?
N4 C27 1.303(8) . ?
N4 C8 1.364(8) . ?
N4 Ni1 2.078(5) 2_645 ?
N3 C28 1.344(7) . ?
N3 C10 1.361(8) . ?
N3 C23 1.441(8) . ?
N2 C19 1.367(8) . ?
N2 C24 1.369(8) . ?
N2 H2 0.8600 . ?
C36 C35 1.384(8) . ?
C36 C18 1.401(8) . ?
C36 C34 1.453(8) . ?
C35 C30 1.389(8) . ?
C35 H35 0.9300 . ?
N1 C18 1.370(8) . ?
N1 C13 1.393(9) . ?
N1 H1 0.8600 . ?
C34 C33 1.392(8) . ?
C34 C13 1.412(8) . ?
C33 C32 1.373(8) . ?
C33 H33 0.9300 . ?
C32 C4 1.400(9) . ?
C31 H31 0.9300 . ?
C30 C16 1.404(8) . ?
C29 C15 1.395(8) . ?
C29 C24 1.409(8) . ?
C29 C26 1.440(8) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C26 C17 1.393(8) . ?
C26 C19 1.413(8) . ?
C25 C20 1.336(9) . ?
C25 H25 0.9300 . ?
C24 C12 1.400(9) . ?
C23 C17 1.383(8) . ?
C23 C14 1.403(8) . ?
C22 C15 1.376(8) . ?
C22 C11 1.405(8) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C19 C7 1.396(9) . ?
C18 C5 1.388(9) . ?
C17 H17 0.9300 . ?
C16 C5 1.371(9) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C14 C7 1.372(9) . ?
C14 H14 0.9300 . ?
C13 C3 1.378(10) . ?
C12 C11 1.379(9) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C10 C9 1.352(9) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C8 C1 1.372(9) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C6 C2 1.338(10) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C4 C3 1.361(10) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C2 H2A 0.9300 . ?
C1 H1A 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
O3 Mo2 O4 109.8(2) . . ?
O3 Mo2 O7 102.61(18) . . ?
O4 Mo2 O7 99.57(18) . . ?
O3 Mo2 O6 101.56(19) . . ?
O4 Mo2 O6 98.16(19) . . ?
O7 Mo2 O6 142.93(17) . . ?
O3 Mo2 O6 118.7(2) . 3_666 ?
O4 Mo2 O6 131.5(2) . 3_666 ?
O7 Mo2 O6 72.48(14) . 3_666 ?
O6 Mo2 O6 71.36(17) . 3_666 ?
O2 Mo1 O1 107.5(3) . . ?
O2 Mo1 O5 105.5(2) . . ?
O1 Mo1 O5 107.3(2) . . ?
O2 Mo1 O7 126.6(2) . . ?
O1 Mo1 O7 120.7(2) . . ?
O5 Mo1 O7 81.94(16) . . ?
O2 Mo1 O6 88.6(2) . 3_666 ?
O1 Mo1 O6 94.17(19) . 3_666 ?
O5 Mo1 O6 148.78(17) . 3_666 ?
O7 Mo1 O6 67.49(14) . 3_666 ?
N9 Ni1 N10 89.5(2) . . ?
N9 Ni1 N4 96.1(2) . 2_655 ?
N10 Ni1 N4 100.82(19) . 2_655 ?
N9 Ni1 N8 175.57(19) . 3_666 ?
N10 Ni1 N8 89.94(18) . 3_666 ?
N4 Ni1 N8 88.33(18) 2_655 3_666 ?
N9 Ni1 O7 87.83(17) . . ?
N10 Ni1 O7 94.09(16) . . ?
N4 Ni1 O7 164.59(18) 2_655 . ?
N8 Ni1 O7 87.83(16) 3_666 . ?
N9 Ni1 O5 89.21(18) . . ?
N10 Ni1 O5 165.68(17) . . ?
N4 Ni1 O5 93.50(17) 2_655 . ?
N8 Ni1 O5 90.22(17) 3_666 . ?
O7 Ni1 O5 71.61(14) . . ?
Mo2 O7 Mo1 114.87(17) . . ?
Mo2 O7 Ni1 146.79(19) . . ?
Mo1 O7 Ni1 98.12(15) . . ?
Mo2 O6 Mo2 108.64(17) . 3_666 ?
Mo2 O6 Mo1 144.7(2) . 3_666 ?
Mo2 O6 Mo1 105.04(16) 3_666 3_666 ?
Mo1 O5 Ni1 105.59(18) . . ?
C31 N10 C25 105.0(5) . . ?
C31 N10 Ni1 121.8(4) . . ?
C25 N10 Ni1 132.8(4) . . ?
C21 N9 C6 104.6(5) . . ?
C21 N9 Ni1 125.1(4) . . ?
C6 N9 Ni1 130.2(4) . . ?
C28 N8 C9 105.4(5) . . ?
C28 N8 Ni1 124.8(4) . 3_666 ?
C9 N8 Ni1 128.7(4) . 3_666 ?
C31 N7 C20 105.7(5) . . ?
C31 N7 C30 123.4(5) . . ?
C20 N7 C30 129.9(5) . . ?
C27 N6 C1 107.1(5) . . ?
C27 N6 C32 124.9(5) . . ?
C1 N6 C32 127.8(5) . . ?
C21 N5 C2 106.0(5) . . ?
C21 N5 C22 125.8(5) . . ?
C2 N5 C22 128.1(5) . . ?
C27 N4 C8 106.7(5) . . ?
C27 N4 Ni1 117.5(4) . 2_645 ?
C8 N4 Ni1 130.4(4) . 2_645 ?
C28 N3 C10 106.9(5) . . ?
C28 N3 C23 124.4(5) . . ?
C10 N3 C23 128.7(5) . . ?
C19 N2 C24 109.3(5) . . ?
C19 N2 H2 125.3 . . ?
C24 N2 H2 125.3 . . ?
C35 C36 C18 120.1(6) . . ?
C35 C36 C34 133.2(5) . . ?
C18 C36 C34 106.6(5) . . ?
C36 C35 C30 117.7(5) . . ?
C36 C35 H35 121.2 . . ?
C30 C35 H35 121.2 . . ?
C18 N1 C13 108.8(5) . . ?
C18 N1 H1 125.6 . . ?
C13 N1 H1 125.6 . . ?
C33 C34 C13 119.5(6) . . ?
C33 C34 C36 134.4(5) . . ?
C13 C34 C36 106.1(5) . . ?
C32 C33 C34 117.7(5) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C33 C32 C4 122.3(6) . . ?
C33 C32 N6 120.0(5) . . ?
C4 C32 N6 117.6(6) . . ?
N10 C31 N7 112.4(5) . . ?
N10 C31 H31 123.8 . . ?
N7 C31 H31 123.8 . . ?
C35 C30 C16 121.9(6) . . ?
C35 C30 N7 118.6(5) . . ?
C16 C30 N7 119.0(5) . . ?
C15 C29 C24 120.8(6) . . ?
C15 C29 C26 133.4(5) . . ?
C24 C29 C26 105.8(5) . . ?
N8 C28 N3 112.1(5) . . ?
N8 C28 H28 123.9 . . ?
N3 C28 H28 123.9 . . ?
N4 C27 N6 111.2(5) . . ?
N4 C27 H27 124.4 . . ?
N6 C27 H27 124.4 . . ?
C17 C26 C19 120.1(6) . . ?
C17 C26 C29 133.1(5) . . ?
C19 C26 C29 106.8(5) . . ?
C20 C25 N10 110.3(5) . . ?
C20 C25 H25 124.8 . . ?
N10 C25 H25 124.8 . . ?
N2 C24 C12 129.9(6) . . ?
N2 C24 C29 109.4(6) . . ?
C12 C24 C29 120.7(6) . . ?
C17 C23 C14 121.2(6) . . ?
C17 C23 N3 118.0(5) . . ?
C14 C23 N3 120.7(6) . . ?
C15 C22 C11 122.1(6) . . ?
C15 C22 N5 119.5(5) . . ?
C11 C22 N5 118.4(6) . . ?
N9 C21 N5 112.7(5) . . ?
N9 C21 H21 123.7 . . ?
N5 C21 H21 123.7 . . ?
C25 C20 N7 106.6(5) . . ?
C25 C20 H20 126.7 . . ?
N7 C20 H20 126.7 . . ?
N2 C19 C7 130.5(6) . . ?
N2 C19 C26 108.6(6) . . ?
C7 C19 C26 120.8(6) . . ?
N1 C18 C5 128.7(6) . . ?
N1 C18 C36 109.7(6) . . ?
C5 C18 C36 121.7(6) . . ?
C23 C17 C26 118.3(5) . . ?
C23 C17 H17 120.8 . . ?
C26 C17 H17 120.8 . . ?
C5 C16 C30 120.0(6) . . ?
C5 C16 H16 120.0 . . ?
C30 C16 H16 120.0 . . ?
C22 C15 C29 117.6(5) . . ?
C22 C15 H15 121.2 . . ?
C29 C15 H15 121.2 . . ?
C7 C14 C23 121.1(6) . . ?
C7 C14 H14 119.5 . . ?
C23 C14 H14 119.5 . . ?
C3 C13 N1 129.7(6) . . ?
C3 C13 C34 121.6(6) . . ?
N1 C13 C34 108.7(6) . . ?
C11 C12 C24 118.2(6) . . ?
C11 C12 H12 120.9 . . ?
C24 C12 H12 120.9 . . ?
C12 C11 C22 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C22 C11 H11 119.7 . . ?
C9 C10 N3 106.2(6) . . ?
C9 C10 H10 126.9 . . ?
N3 C10 H10 126.9 . . ?
C10 C9 N8 109.4(6) . . ?
C10 C9 H9 125.3 . . ?
N8 C9 H9 125.3 . . ?
N4 C8 C1 109.1(6) . . ?
N4 C8 H8 125.4 . . ?
C1 C8 H8 125.4 . . ?
C14 C7 C19 118.3(6) . . ?
C14 C7 H7 120.8 . . ?
C19 C7 H7 120.8 . . ?
C2 C6 N9 110.1(6) . . ?
C2 C6 H6 124.9 . . ?
N9 C6 H6 124.9 . . ?
C16 C5 C18 118.4(6) . . ?
C16 C5 H5 120.8 . . ?
C18 C5 H5 120.8 . . ?
C3 C4 C32 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C32 C4 H4 119.9 . . ?
C4 C3 C13 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C13 C3 H3 120.7 . . ?
C6 C2 N5 106.6(6) . . ?
C6 C2 H2A 126.7 . . ?
N5 C2 H2A 126.7 . . ?
N6 C1 C8 105.8(5) . . ?
N6 C1 H1A 127.1 . . ?
C8 C1 H1A 127.1 . . ?

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
O2 Mo1 O5 Ni1 138.9(2) . . . . ?
O1 Mo1 O5 Ni1 -106.6(2) . . . . ?
O7 Mo1 O5 Ni1 13.07(18) . . . . ?
O6 Mo1 O5 Ni1 24.7(5) 3_666 . . . ?
C18 C36 C35 C30 -3.4(8) . . . . ?
C34 C36 C35 C30 172.3(6) . . . . ?
C35 C36 C34 C33 4.7(11) . . . . ?
C18 C36 C34 C33 -179.2(6) . . . . ?
C35 C36 C34 C13 -176.2(6) . . . . ?
C18 C36 C34 C13 -0.1(6) . . . . ?
C13 C34 C33 C32 1.3(8) . . . . ?
C36 C34 C33 C32 -179.6(6) . . . . ?
C34 C33 C32 C4 -0.6(9) . . . . ?
C34 C33 C32 N6 -176.5(5) . . . . ?
C27 N6 C32 C33 138.7(6) . . . . ?
C1 N6 C32 C33 -35.5(9) . . . . ?
C27 N6 C32 C4 -37.3(9) . . . . ?
C1 N6 C32 C4 148.4(7) . . . . ?
C25 N10 C31 N7 -0.1(7) . . . . ?
Ni1 N10 C31 N7 174.2(4) . . . . ?
C20 N7 C31 N10 0.9(7) . . . . ?
C30 N7 C31 N10 170.7(5) . . . . ?
C36 C35 C30 C16 5.1(8) . . . . ?
C36 C35 C30 N7 -167.1(5) . . . . ?
C31 N7 C30 C35 25.4(8) . . . . ?
C20 N7 C30 C35 -167.5(6) . . . . ?
C31 N7 C30 C16 -147.0(6) . . . . ?
C20 N7 C30 C16 20.1(9) . . . . ?
C9 N8 C28 N3 1.1(7) . . . . ?
Ni1 N8 C28 N3 -168.0(4) 3_666 . . . ?
C10 N3 C28 N8 -1.4(7) . . . . ?
C23 N3 C28 N8 178.4(5) . . . . ?
C8 N4 C27 N6 0.1(7) . . . . ?
Ni1 N4 C27 N6 156.9(4) 2_645 . . . ?
C1 N6 C27 N4 -0.8(7) . . . . ?
C32 N6 C27 N4 -176.0(5) . . . . ?
C15 C29 C26 C17 -1.1(12) . . . . ?
C24 C29 C26 C17 178.4(7) . . . . ?
C15 C29 C26 C19 -179.3(7) . . . . ?
C24 C29 C26 C19 0.2(7) . . . . ?
C31 N10 C25 C20 -0.8(7) . . . . ?
Ni1 N10 C25 C20 -174.2(4) . . . . ?
C19 N2 C24 C12 179.8(6) . . . . ?
C19 N2 C24 C29 -0.1(7) . . . . ?
C15 C29 C24 N2 179.5(5) . . . . ?
C26 C29 C24 N2 0.0(7) . . . . ?
C15 C29 C24 C12 -0.4(9) . . . . ?
C26 C29 C24 C12 -180.0(6) . . . . ?
C28 N3 C23 C17 -33.7(8) . . . . ?
C10 N3 C23 C17 146.1(6) . . . . ?
C28 N3 C23 C14 141.6(6) . . . . ?
C10 N3 C23 C14 -38.6(9) . . . . ?
C21 N5 C22 C15 32.5(9) . . . . ?
C2 N5 C22 C15 -145.5(7) . . . . ?
C21 N5 C22 C11 -147.3(6) . . . . ?
C2 N5 C22 C11 34.8(9) . . . . ?
C6 N9 C21 N5 -1.1(7) . . . . ?
Ni1 N9 C21 N5 175.2(4) . . . . ?
C2 N5 C21 N9 1.0(7) . . . . ?
C22 N5 C21 N9 -177.3(5) . . . . ?
N10 C25 C20 N7 1.3(7) . . . . ?
C31 N7 C20 C25 -1.4(7) . . . . ?
C30 N7 C20 C25 -170.2(6) . . . . ?
C24 N2 C19 C7 -179.7(6) . . . . ?
C24 N2 C19 C26 0.2(7) . . . . ?
C17 C26 C19 N2 -178.7(5) . . . . ?
C29 C26 C19 N2 -0.2(7) . . . . ?
C17 C26 C19 C7 1.2(9) . . . . ?
C29 C26 C19 C7 179.7(6) . . . . ?
C13 N1 C18 C5 177.3(7) . . . . ?
C13 N1 C18 C36 -0.8(8) . . . . ?
C35 C36 C18 N1 177.2(6) . . . . ?
C34 C36 C18 N1 0.6(7) . . . . ?
C35 C36 C18 C5 -1.1(9) . . . . ?
C34 C36 C18 C5 -177.7(6) . . . . ?
C14 C23 C17 C26 -3.6(9) . . . . ?
N3 C23 C17 C26 171.8(5) . . . . ?
C19 C26 C17 C23 2.4(9) . . . . ?
C29 C26 C17 C23 -175.6(6) . . . . ?
C35 C30 C16 C5 -2.4(9) . . . . ?
N7 C30 C16 C5 169.8(5) . . . . ?
C11 C22 C15 C29 1.9(9) . . . . ?
N5 C22 C15 C29 -177.8(5) . . . . ?
C24 C29 C15 C22 -1.4(9) . . . . ?
C26 C29 C15 C22 178.0(6) . . . . ?
C17 C23 C14 C7 1.1(10) . . . . ?
N3 C23 C14 C7 -174.1(6) . . . . ?
C18 N1 C13 C3 -178.9(7) . . . . ?
C18 N1 C13 C34 0.7(8) . . . . ?
C33 C34 C13 C3 -1.4(10) . . . . ?
C36 C34 C13 C3 179.3(6) . . . . ?
C33 C34 C13 N1 178.9(5) . . . . ?
C36 C34 C13 N1 -0.4(7) . . . . ?
N2 C24 C12 C11 -178.2(6) . . . . ?
C29 C24 C12 C11 1.7(9) . . . . ?
C24 C12 C11 C22 -1.3(9) . . . . ?
C15 C22 C11 C12 -0.6(10) . . . . ?
N5 C22 C11 C12 179.2(6) . . . . ?
C28 N3 C10 C9 1.1(7) . . . . ?
C23 N3 C10 C9 -178.7(6) . . . . ?
N3 C10 C9 N8 -0.5(7) . . . . ?
C28 N8 C9 C10 -0.3(7) . . . . ?
Ni1 N8 C9 C10 168.2(4) 3_666 . . . ?
C27 N4 C8 C1 0.6(8) . . . . ?
Ni1 N4 C8 C1 -152.1(5) 2_645 . . . ?
C23 C14 C7 C19 2.5(10) . . . . ?
N2 C19 C7 C14 176.3(6) . . . . ?
C26 C19 C7 C14 -3.6(9) . . . . ?
C21 N9 C6 C2 0.7(8) . . . . ?
Ni1 N9 C6 C2 -175.2(5) . . . . ?
C30 C16 C5 C18 -2.1(10) . . . . ?
N1 C18 C5 C16 -174.1(7) . . . . ?
C36 C18 C5 C16 3.8(10) . . . . ?
C33 C32 C4 C3 0.0(11) . . . . ?
N6 C32 C4 C3 175.9(6) . . . . ?
C32 C4 C3 C13 0.0(11) . . . . ?
N1 C13 C3 C4 -179.7(7) . . . . ?
C34 C13 C3 C4 0.8(11) . . . . ?
N9 C6 C2 N5 -0.1(9) . . . . ?
C21 N5 C2 C6 -0.5(8) . . . . ?
C22 N5 C2 C6 177.8(6) . . . . ?
C27 N6 C1 C8 1.1(8) . . . . ?
C32 N6 C1 C8 176.2(6) . . . . ?
N4 C8 C1 N6 -1.1(9) . . . . ?

_refine_diff_density_max         1.797
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2123435'
loop_
_audit_author_name
_audit_author_address
'Xiang Wang'
;bohai university
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H40 Cr Mo6 N10 Ni2 O29.50, 2.5(O), 2(H2 O)'
_chemical_formula_sum            'C36 H44 Cr Mo6 N10 Ni2 O34'
_chemical_formula_weight         1905.83
_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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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                   7.8269(4)
_cell_length_b                   10.4537(5)
_cell_length_c                   17.1966(8)
_cell_angle_alpha                95.1090(10)
_cell_angle_beta                 91.5670(10)
_cell_angle_gamma                97.2660(10)
_cell_volume                     1389.12(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.278
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             934.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_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                5501
_reflns_number_total             6942
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.007
_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)+(0.0414P)²+2.9528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5WB) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4WB) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O4WB(0.25) O5WB(0.5) O5WA(0.5) O4WA(0.75)
4.a Free rotating group:
 O3W(H3WA,H3WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.c Ternary CH refined with riding coordinates:
 O10(H10), O11(H11), O12(H12)
4.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9),
 C10(H10A), C11(H11A), C14(H14), C17(H17)
;
_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
N5 N 0.4099(5) 0.4261(3) 0.2093(2) 0.0194(7) Uani 1 1 d . . . . .
N4 N 0.9579(5) -0.3298(3) 0.1728(2) 0.0233(8) Uani 1 1 d . . . . .
N3 N 0.7833(5) -0.0604(3) -0.0751(2) 0.0228(8) Uani 1 1 d . . . . .
H3 H 0.786719 -0.074572 -0.125042 0.027 Uiso 1 1 calc R U . . .
N2 N 0.5535(5) 0.3314(3) 0.1164(2) 0.0213(8) Uani 1 1 d . . . . .
N1 N 1.0987(5) -0.4358(4) 0.2533(2) 0.0263(8) Uani 1 1 d . . . . .
Mo1 Mo 0.38043(5) 1.04463(3) 0.68183(2) 0.01939(9) Uani 1 1 d . . . . .
Ni1 Ni 0.26613(7) 0.45703(5) 0.30548(3) 0.01883(12) Uani 1 1 d . . . . .
Cr1 Cr 0.500000 1.000000 0.500000 0.01282(17) Uani 1 2 d S . P . .
O1 O 0.4833(4) 1.1406(3) 0.75820(17) 0.0287(7) Uani 1 1 d . . . . .
O1W O 0.0799(5) 0.2989(4) 0.2742(3) 0.0489(10) Uani 1 1 d . . . . .
H1WA H 0.009850 0.289136 0.311055 0.073 Uiso 1 1 d R U . . .
H1WB H 0.127527 0.229528 0.270781 0.073 Uiso 1 1 d R U . . .
C1 C 0.9490(7) -0.4060(5) 0.2869(3) 0.0348(12) Uani 1 1 d . . . . .
H1 H 0.913293 -0.427729 0.335671 0.042 Uiso 1 1 calc R U . . .
Mo2 Mo 0.55926(5) 0.70636(3) 0.42543(2) 0.01856(9) Uani 1 1 d . . . . .
O2 O 0.7046(5) 0.6131(3) 0.45707(19) 0.0336(8) Uani 1 1 d . . . . .
O2W O 0.1444(5) 0.4852(4) 0.41209(19) 0.0382(9) Uani 1 1 d . . . . .
H2WA H 0.119565 0.411795 0.431451 0.057 Uiso 1 1 d R U . . .
H2WB H 0.215217 0.529735 0.446810 0.057 Uiso 1 1 d R U . . .
C2 C 0.8620(7) -0.3403(5) 0.2380(3) 0.0330(11) Uani 1 1 d . . . . .
H2 H 0.757803 -0.308626 0.246883 0.040 Uiso 1 1 calc R U . . .
Mo3 Mo 0.43091(5) 0.75081(3) 0.60693(2) 0.01766(9) Uani 1 1 d . . . . .
O3 O 0.2447(5) 0.6942(3) 0.64838(19) 0.0310(8) Uani 1 1 d . . . . .
C3 C 0.5719(6) 0.4610(4) 0.1062(3) 0.0280(10) Uani 1 1 d . . . . .
H3A H 0.632259 0.501657 0.067421 0.034 Uiso 1 1 calc R U . . .
O4 O 0.1861(5) 0.9807(3) 0.71588(19) 0.0317(8) Uani 1 1 d . . . . .
C4 C 0.8484(6) -0.1478(4) 0.1185(2) 0.0223(9) Uani 1 1 d . . . . .
H4 H 0.831406 -0.112276 0.168815 0.027 Uiso 1 1 calc R U . . .
O5 O 0.4423(4) 0.6158(3) 0.34834(17) 0.0262(7) Uani 1 1 d . . . . .
C5 C 0.6579(6) 0.1474(4) -0.0667(2) 0.0219(9) Uani 1 1 d . . . . .
H5 H 0.650635 0.153430 -0.120300 0.026 Uiso 1 1 calc R U . . .
O6 O 0.5854(4) 0.6602(3) 0.63721(17) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.9150(6) -0.2639(4) 0.1066(2) 0.0224(9) Uani 1 1 d . . . . .
O7 O 0.3806(4) 0.6788(3) 0.50155(16) 0.0222(6) Uani 1 1 d . . . . .
C7 C 0.6031(6) 0.2395(4) -0.0143(2) 0.0239(9) Uani 1 1 d . . . . .
H7 H 0.556114 0.308694 -0.033112 0.029 Uiso 1 1 calc R U . . .
O8 O 0.5098(4) 0.9002(3) 0.68298(16) 0.0221(6) Uani 1 1 d . . . . .
C8 C 1.0992(6) -0.3890(5) 0.1846(3) 0.0283(10) Uani 1 1 d . . . . .
H8 H 1.185407 -0.395882 0.148916 0.034 Uiso 1 1 calc R U . . .
O9 O 0.7147(4) 0.8232(3) 0.37432(16) 0.0197(6) Uani 1 1 d . . . . .
C9 C 0.6841(6) 0.1304(4) 0.0975(2) 0.0206(9) Uani 1 1 d . . . . .
H9 H 0.694442 0.126451 0.151205 0.025 Uiso 1 1 calc R U . . .
O10 O 0.3215(4) 0.9219(3) 0.56637(15) 0.0172(6) Uani 1 1 d . . . . .
H10 H 0.202003 0.908569 0.545739 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9409(6) -0.3188(4) 0.0309(3) 0.0271(10) Uani 1 1 d . . . . .
H10A H 0.984627 -0.397585 0.024473 0.033 Uiso 1 1 calc R U . . .
O11 O 0.4257(4) 0.8846(3) 0.40505(15) 0.0154(5) Uani 1 1 d . . . . .
H11 H 0.303152 0.871337 0.389031 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4849(6) 0.5180(4) 0.1636(3) 0.0260(10) Uani 1 1 d . . . . .
H11A H 0.476929 0.606237 0.171235 0.031 Uiso 1 1 calc R U . . .
O12 O 0.3764(4) 1.1441(3) 0.47188(15) 0.0162(6) Uani 1 1 d . . . . .
H12 H 0.255737 1.123858 0.453205 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8075(5) -0.0855(4) 0.0542(2) 0.0194(8) Uani 1 1 d . . . . .
C13 C 0.6160(6) 0.2320(4) 0.0661(2) 0.0217(9) Uani 1 1 d . . . . .
C14 C 0.4549(6) 0.3153(4) 0.1792(2) 0.0221(9) Uani 1 1 d . . . . .
H14 H 0.422938 0.235874 0.198625 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8358(6) -0.1394(4) -0.0218(2) 0.0210(9) Uani 1 1 d . . . . .
C16 C 0.7363(5) 0.0344(4) 0.0450(2) 0.0187(8) Uani 1 1 d . . . . .
C17 C 0.9024(6) -0.2572(4) -0.0340(3) 0.0249(9) Uani 1 1 d . . . . .
H17 H 0.920243 -0.292965 -0.084160 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7244(5) 0.0452(4) -0.0357(2) 0.0190(8) Uani 1 1 d . . . . .
O3W O 0.8229(5) 0.9407(4) 0.7578(2) 0.0359(8) Uani 1 1 d G . . . .
H3WA H 0.731097 0.944388 0.730975 0.054 Uiso 1 1 d G U . . .
H3WB H 0.895562 0.999653 0.742339 0.054 Uiso 1 1 d G U . . .
O4WB O -0.0723(16) 1.1333(12) 0.4896(7) 0.026(3) Uani 0.25 1 d . U P A 2
O5WB O -0.0320(9) 0.8461(7) 0.5573(4) 0.0403(17) Uani 0.5 1 d . U P B 2
O5WA O 0.0621(7) 1.0047(6) 0.5859(3) 0.0249(14) Uani 0.5 1 d . . P C 1
O4WA O -0.0830(7) 1.1171(7) 0.6230(5) 0.081(2) Uani 0.75 1 d . . P D 1


_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
N5 Ni1 2.051(3) . ?
N5 C11 1.379(5) . ?
N5 C14 1.320(5) . ?
N4 C2 1.371(6) . ?
N4 C6 1.436(5) . ?
N4 C8 1.353(5) . ?
N3 H3 0.8600 . ?
N3 C15 1.375(5) . ?
N3 C18 1.379(5) . ?
N2 C3 1.372(5) . ?
N2 C13 1.435(5) . ?
N2 C14 1.354(5) . ?
N1 Ni1 2.065(3) 1_645 ?
N1 C1 1.378(6) . ?
N1 C8 1.318(6) . ?
Mo1 O1 1.698(3) . ?
Mo1 O4 1.722(3) . ?
Mo1 O8 1.922(3) . ?
Mo1 O9 1.963(3) 2_676 ?
Mo1 O10 2.269(3) . ?
Mo1 O11 2.263(3) 2_676 ?
Ni1 O1W 2.082(4) . ?
Ni1 O2W 2.104(3) . ?
Ni1 O5 2.085(3) . ?
Ni1 O6 2.082(3) 2_666 ?
Cr1 O10 1.971(3) 2_676 ?
Cr1 O10 1.971(3) . ?
Cr1 O11 1.970(3) . ?
Cr1 O11 1.970(3) 2_676 ?
Cr1 O12 1.978(3) 2_676 ?
Cr1 O12 1.978(3) . ?
O1W H1WA 0.8547 . ?
O1W H1WB 0.8547 . ?
C1 H1 0.9300 . ?
C1 C2 1.353(6) . ?
Mo2 O2 1.698(3) . ?
Mo2 O5 1.727(3) . ?
Mo2 O7 1.954(3) . ?
Mo2 O9 1.902(3) . ?
Mo2 O11 2.297(3) . ?
Mo2 O12 2.253(3) 2_676 ?
O2W H2WA 0.8650 . ?
O2W H2WB 0.8648 . ?
C2 H2 0.9300 . ?
Mo3 O3 1.702(3) . ?
Mo3 O6 1.725(3) . ?
Mo3 O7 1.910(3) . ?
Mo3 O8 1.970(3) . ?
Mo3 O10 2.235(3) . ?
Mo3 O12 2.297(3) 2_676 ?
C3 H3A 0.9300 . ?
C3 C11 1.352(6) . ?
C4 H4 0.9300 . ?
C4 C6 1.382(6) . ?
C4 C12 1.383(6) . ?
C5 H5 0.9300 . ?
C5 C7 1.376(6) . ?
C5 C18 1.387(6) . ?
C6 C10 1.404(6) . ?
C7 H7 0.9300 . ?
C7 C13 1.394(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C13 1.391(5) . ?
C9 C16 1.396(5) . ?
O10 H10 0.9800 . ?
C10 H10A 0.9300 . ?
C10 C17 1.383(6) . ?
O11 H11 0.9800 . ?
C11 H11A 0.9300 . ?
O12 H12 0.9800 . ?
C12 C15 1.412(5) . ?
C12 C16 1.454(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.398(6) . ?
C16 C18 1.405(5) . ?
C17 H17 0.9300 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4WB O5WB 1.178(14) 2_576 ?

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
C11 N5 Ni1 127.1(3) . . ?
C14 N5 Ni1 127.6(3) . . ?
C14 N5 C11 105.2(3) . . ?
C2 N4 C6 125.2(4) . . ?
C8 N4 C2 107.0(4) . . ?
C8 N4 C6 127.8(4) . . ?
C15 N3 H3 125.4 . . ?
C15 N3 C18 109.2(3) . . ?
C18 N3 H3 125.4 . . ?
C3 N2 C13 126.0(3) . . ?
C14 N2 C3 106.8(3) . . ?
C14 N2 C13 127.1(3) . . ?
C1 N1 Ni1 122.8(3) . 1_645 ?
C8 N1 Ni1 131.3(3) . 1_645 ?
C8 N1 C1 105.7(4) . . ?
O1 Mo1 O4 105.85(16) . . ?
O1 Mo1 O8 99.00(14) . . ?
O1 Mo1 O9 99.57(13) . 2_676 ?
O1 Mo1 O10 163.28(14) . . ?
O1 Mo1 O11 93.59(13) . 2_676 ?
O4 Mo1 O8 101.50(14) . . ?
O4 Mo1 O9 95.30(14) . 2_676 ?
O4 Mo1 O10 90.22(14) . . ?
O4 Mo1 O11 158.34(14) . 2_676 ?
O8 Mo1 O9 150.44(12) . 2_676 ?
O8 Mo1 O10 72.69(11) . . ?
O8 Mo1 O11 84.42(11) . 2_676 ?
O9 Mo1 O10 83.18(11) 2_676 . ?
O9 Mo1 O11 71.66(11) 2_676 2_676 ?
O11 Mo1 O10 71.49(10) 2_676 . ?
N5 Ni1 N1 96.21(14) . 1_465 ?
N5 Ni1 O1W 94.67(16) . . ?
N5 Ni1 O2W 173.23(14) . . ?
N5 Ni1 O5 91.06(13) . . ?
N5 Ni1 O6 87.80(13) . 2_666 ?
N1 Ni1 O1W 85.46(16) 1_465 . ?
N1 Ni1 O2W 89.98(14) 1_465 . ?
N1 Ni1 O5 95.44(15) 1_465 . ?
N1 Ni1 O6 174.53(15) 1_465 2_666 ?
O1W Ni1 O2W 88.52(17) . . ?
O1W Ni1 O5 174.08(15) . . ?
O1W Ni1 O6 90.52(14) . 2_666 ?
O5 Ni1 O2W 85.63(14) . . ?
O6 Ni1 O2W 86.20(13) 2_666 . ?
O6 Ni1 O5 88.18(12) 2_666 . ?
O10 Cr1 O10 180.0 2_676 . ?
O10 Cr1 O12 96.49(11) 2_676 2_676 ?
O10 Cr1 O12 83.50(11) . 2_676 ?
O10 Cr1 O12 83.51(11) 2_676 . ?
O10 Cr1 O12 96.50(11) . . ?
O11 Cr1 O10 84.40(11) 2_676 . ?
O11 Cr1 O10 84.40(11) . 2_676 ?
O11 Cr1 O10 95.60(12) 2_676 2_676 ?
O11 Cr1 O10 95.60(12) . . ?
O11 Cr1 O11 180.00(13) 2_676 . ?
O11 Cr1 O12 95.69(11) 2_676 2_676 ?
O11 Cr1 O12 84.31(11) 2_676 . ?
O11 Cr1 O12 95.69(11) . . ?
O11 Cr1 O12 84.31(11) . 2_676 ?
O12 Cr1 O12 180.0 2_676 . ?
Ni1 O1W H1WA 109.7 . . ?
Ni1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.2 . . ?
N1 C1 H1 125.2 . . ?
C2 C1 N1 109.6(4) . . ?
C2 C1 H1 125.2 . . ?
O2 Mo2 O5 106.46(16) . . ?
O2 Mo2 O7 100.79(14) . . ?
O2 Mo2 O9 97.80(15) . . ?
O2 Mo2 O11 161.05(15) . . ?
O2 Mo2 O12 92.08(14) . 2_676 ?
O5 Mo2 O7 95.52(14) . . ?
O5 Mo2 O9 102.75(14) . . ?
O5 Mo2 O11 91.54(12) . . ?
O5 Mo2 O12 159.49(13) . 2_676 ?
O7 Mo2 O11 82.88(11) . . ?
O7 Mo2 O12 71.95(11) . 2_676 ?
O9 Mo2 O7 148.98(12) . . ?
O9 Mo2 O11 71.89(11) . . ?
O9 Mo2 O12 82.82(11) . 2_676 ?
O12 Mo2 O11 71.22(9) 2_676 . ?
Ni1 O2W H2WA 109.9 . . ?
Ni1 O2W H2WB 110.4 . . ?
H2WA O2W H2WB 103.6 . . ?
N4 C2 H2 126.8 . . ?
C1 C2 N4 106.4(4) . . ?
C1 C2 H2 126.8 . . ?
O3 Mo3 O6 106.44(15) . . ?
O3 Mo3 O7 99.79(15) . . ?
O3 Mo3 O8 99.41(14) . . ?
O3 Mo3 O10 93.05(13) . . ?
O3 Mo3 O12 162.26(13) . 2_676 ?
O6 Mo3 O7 102.12(13) . . ?
O6 Mo3 O8 93.90(14) . . ?
O6 Mo3 O10 158.07(14) . . ?
O6 Mo3 O12 90.75(12) . 2_676 ?
O7 Mo3 O8 150.29(12) . . ?
O7 Mo3 O10 83.88(11) . . ?
O7 Mo3 O12 71.67(11) . 2_676 ?
O8 Mo3 O10 72.65(11) . . ?
O8 Mo3 O12 83.39(11) . 2_676 ?
O10 Mo3 O12 70.92(10) . 2_676 ?
N2 C3 H3A 126.8 . . ?
C11 C3 N2 106.4(4) . . ?
C11 C3 H3A 126.8 . . ?
C6 C4 H4 120.7 . . ?
C6 C4 C12 118.6(4) . . ?
C12 C4 H4 120.7 . . ?
Mo2 O5 Ni1 150.26(17) . . ?
C7 C5 H5 121.6 . . ?
C7 C5 C18 116.8(4) . . ?
C18 C5 H5 121.6 . . ?
Mo3 O6 Ni1 166.84(19) . 2_666 ?
C4 C6 N4 119.3(4) . . ?
C4 C6 C10 121.3(4) . . ?
C10 C6 N4 119.4(4) . . ?
Mo3 O7 Mo2 118.23(16) . . ?
C5 C7 H7 119.1 . . ?
C5 C7 C13 121.8(4) . . ?
C13 C7 H7 119.1 . . ?
Mo1 O8 Mo3 115.87(15) . . ?
N4 C8 H8 124.4 . . ?
N1 C8 N4 111.2(4) . . ?
N1 C8 H8 124.4 . . ?
Mo2 O9 Mo1 118.14(15) . 2_676 ?
C13 C9 H9 121.4 . . ?
C13 C9 C16 117.3(4) . . ?
C16 C9 H9 121.4 . . ?
Mo1 O10 H10 117.7 . . ?
Cr1 O10 Mo1 101.92(12) . . ?
Cr1 O10 Mo3 104.00(12) . . ?
Cr1 O10 H10 117.7 . . ?
Mo3 O10 Mo1 94.17(10) . . ?
Mo3 O10 H10 117.7 . . ?
C6 C10 H10A 119.6 . . ?
C17 C10 C6 120.9(4) . . ?
C17 C10 H10A 119.6 . . ?
Mo1 O11 Mo2 93.31(10) 2_676 . ?
Mo1 O11 H11 118.5 2_676 . ?
Cr1 O11 Mo1 102.19(12) . 2_676 ?
Cr1 O11 Mo2 101.60(11) . . ?
Cr1 O11 H11 118.5 . . ?
Mo2 O11 H11 118.5 . . ?
N5 C11 H11A 125.0 . . ?
C3 C11 N5 110.0(4) . . ?
C3 C11 H11A 125.0 . . ?
Cr1 O12 Mo2 102.87(12) . 2_676 ?
Cr1 O12 Mo3 101.57(11) . 2_676 ?
Cr1 O12 H12 118.3 . . ?
Mo2 O12 Mo3 93.57(11) 2_676 2_676 ?
Mo2 O12 H12 118.3 2_676 . ?
Mo3 O12 H12 118.3 2_676 . ?
C4 C12 C15 120.2(4) . . ?
C4 C12 C16 133.4(4) . . ?
C15 C12 C16 106.4(3) . . ?
C7 C13 N2 118.1(4) . . ?
C9 C13 N2 120.3(4) . . ?
C9 C13 C7 121.6(4) . . ?
N5 C14 N2 111.6(4) . . ?
N5 C14 H14 124.2 . . ?
N2 C14 H14 124.2 . . ?
N3 C15 C12 108.9(4) . . ?
N3 C15 C17 129.9(4) . . ?
C17 C15 C12 121.2(4) . . ?
C9 C16 C12 133.7(4) . . ?
C9 C16 C18 120.1(4) . . ?
C18 C16 C12 106.2(3) . . ?
C10 C17 C15 117.8(4) . . ?
C10 C17 H17 121.1 . . ?
C15 C17 H17 121.1 . . ?
N3 C18 C5 128.3(4) . . ?
N3 C18 C16 109.3(3) . . ?
C5 C18 C16 122.4(4) . . ?
H3WA O3W H3WB 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
N4 C6 C10 C17 -179.4(4) . . . . ?
N3 C15 C17 C10 -178.3(5) . . . . ?
N2 C3 C11 N5 -0.8(6) . . . . ?
N1 C1 C2 N4 0.5(6) . . . . ?
Ni1 N5 C11 C3 179.0(3) . . . . ?
Ni1 N5 C14 N2 -178.6(3) . . . . ?
Ni1 N1 C1 C2 -177.2(4) 1_645 . . . ?
Ni1 N1 C8 N4 176.7(3) 1_645 . . . ?
C1 N1 C8 N4 0.5(6) . . . . ?
O2 Mo2 O5 Ni1 67.3(4) . . . . ?
C2 N4 C6 C4 40.3(7) . . . . ?
C2 N4 C6 C10 -139.5(5) . . . . ?
C2 N4 C8 N1 -0.2(6) . . . . ?
O3 Mo3 O6 Ni1 -22.0(9) . . . 2_666 ?
C3 N2 C13 C7 -39.6(7) . . . . ?
C3 N2 C13 C9 141.6(5) . . . . ?
C3 N2 C14 N5 0.0(5) . . . . ?
C4 C6 C10 C17 0.8(7) . . . . ?
C4 C12 C15 N3 179.4(4) . . . . ?
C4 C12 C15 C17 1.1(7) . . . . ?
C4 C12 C16 C9 0.3(9) . . . . ?
C4 C12 C16 C18 -179.9(5) . . . . ?
C5 C7 C13 N2 -179.2(4) . . . . ?
C5 C7 C13 C9 -0.4(7) . . . . ?
C6 N4 C2 C1 -178.3(4) . . . . ?
C6 N4 C8 N1 177.9(4) . . . . ?
C6 C4 C12 C15 -0.8(7) . . . . ?
C6 C4 C12 C16 179.7(5) . . . . ?
C6 C10 C17 C15 -0.5(7) . . . . ?
O7 Mo2 O5 Ni1 -35.7(4) . . . . ?
O7 Mo3 O6 Ni1 -126.2(8) . . . 2_666 ?
C7 C5 C18 N3 178.1(4) . . . . ?
C7 C5 C18 C16 0.0(7) . . . . ?
O8 Mo3 O6 Ni1 79.0(9) . . . 2_666 ?
C8 N4 C2 C1 -0.1(6) . . . . ?
C8 N4 C6 C4 -137.5(5) . . . . ?
C8 N4 C6 C10 42.7(7) . . . . ?
C8 N1 C1 C2 -0.6(6) . . . . ?
O9 Mo2 O5 Ni1 169.5(3) . . . . ?
C9 C16 C18 N3 179.9(4) . . . . ?
C9 C16 C18 C5 -1.6(7) . . . . ?
O10 Mo3 O6 Ni1 129.9(7) . . . 2_666 ?
O11 Mo2 O5 Ni1 -118.7(4) . . . . ?
C11 N5 C14 N2 -0.5(5) . . . . ?
O12 Mo2 O5 Ni1 -86.6(5) 2_676 . . . ?
O12 Mo3 O6 Ni1 162.4(9) 2_676 . . 2_666 ?
C12 C4 C6 N4 -179.9(4) . . . . ?
C12 C4 C6 C10 -0.1(7) . . . . ?
C12 C15 C17 C10 -0.5(7) . . . . ?
C12 C16 C18 N3 0.2(5) . . . . ?
C12 C16 C18 C5 178.6(4) . . . . ?
C13 N2 C3 C11 176.1(4) . . . . ?
C13 N2 C14 N5 -175.5(4) . . . . ?
C13 C9 C16 C12 -178.2(5) . . . . ?
C13 C9 C16 C18 2.1(7) . . . . ?
C14 N5 C11 C3 0.8(5) . . . . ?
C14 N2 C3 C11 0.5(5) . . . . ?
C14 N2 C13 C7 135.1(5) . . . . ?
C14 N2 C13 C9 -43.6(7) . . . . ?
C15 N3 C18 C5 -179.1(4) . . . . ?
C15 N3 C18 C16 -0.8(5) . . . . ?
C15 C12 C16 C9 -179.2(5) . . . . ?
C15 C12 C16 C18 0.5(5) . . . . ?
C16 C9 C13 N2 177.6(4) . . . . ?
C16 C9 C13 C7 -1.2(7) . . . . ?
C16 C12 C15 N3 -1.0(5) . . . . ?
C16 C12 C15 C17 -179.2(4) . . . . ?
C18 N3 C15 C12 1.1(5) . . . . ?
C18 N3 C15 C17 179.1(5) . . . . ?
C18 C5 C7 C13 1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
