# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc249j99
_database_code_depnum_ccdc_archive 'CCDC 1975360'
loop_
_audit_author_name
_audit_author_address
URuu
;BoHai University
China
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-01-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H10 Co0.5 Mo4 N4 O14'
_chemical_formula_sum            'C13 H10 Co0.5 Mo4 N4 O14'
_chemical_formula_weight         859.435
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96566 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68436 0.70332 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.516(5)
_cell_length_b                   11.674(5)
_cell_length_c                   11.894(5)
_cell_angle_alpha                112.366(5)
_cell_angle_beta                 112.210(5)
_cell_angle_gamma                96.653(5)
_cell_volume                     1077.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    298
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             805.970
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9909
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8047
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.9909
_diffrn_reflns_theta_full        25.2402
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      298
_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 0.9982
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71069
_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
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4573
_reflns_number_total             5350
_reflns_threshold_expression     I>=2u(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  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.8210
_refine_diff_density_min         -0.6925
_refine_diff_density_rms         0.1445
_refine_ls_d_res_high            0.7484
_refine_ls_d_res_low             10.2872
_refine_ls_goodness_of_fit_ref   1.0545
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.0545
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+0.0845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0634
_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:
 C1(H1), N2(H2), C2(H2a), C3(H3), N4(H4), C6(H6), C7(H7), C8(H8), C12(H12),
 C13(H13)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo -0.20195(3) 0.40500(2) 0.43842(2) 0.01593(6) Uani 1.000000 1 . . .
Co1 Co 0.0 0.0 0.0 0.01878(11) Uani 1.000000 2 S T P
O1 O -0.1032(2) 0.0504(2) -0.1635(2) 0.0250(4) Uani 1.000000 1 . . .
N1 N -0.5001(3) 0.2990(3) -0.3928(3) 0.0326(6) Uani 1.000000 1 . . .
C1 C -0.4486(4) 0.3865(4) -0.2657(4) 0.0391(8) Uani 1.000000 1 . . .
H1 H -0.5066(4) 0.4431(4) -0.2452(4) 0.0469(10) Uiso 1.000000 1 R . .
Mo2 Mo 0.16918(3) 0.33657(2) 0.27530(2) 0.01907(6) Uani 1.000000 1 . . .
O2 O 0.0358(3) 0.18828(19) 0.14407(19) 0.0251(4) Uani 1.000000 1 . . .
N2 N 0.4253(3) 0.1742(3) 0.0101(3) 0.0322(6) Uani 1.000000 1 . . .
H2 H 0.5258(3) 0.2028(3) 0.0374(3) 0.0387(7) Uiso 1.000000 1 R . .
C2 C -0.3095(4) 0.3966(3) -0.1612(3) 0.0379(8) Uani 1.000000 1 . . .
H2a H -0.2759(4) 0.4581(3) -0.0714(3) 0.0455(9) Uiso 1.000000 1 R . .
Mo3 Mo -0.11808(3) 0.47068(2) 0.22844(2) 0.01810(6) Uani 1.000000 1 . . .
N3 N 0.2017(3) 0.0742(2) -0.0090(2) 0.0212(5) Uani 1.000000 1 . . .
O3 O 0.3316(3) 0.3461(2) 0.2493(2) 0.0313(5) Uani 1.000000 1 . . .
C3 C -0.2222(4) 0.3157(3) -0.1911(3) 0.0345(7) Uani 1.000000 1 . . .
H3 H -0.1274(4) 0.3234(3) -0.1216(3) 0.0414(9) Uiso 1.000000 1 R . .
Mo4 Mo 0.06812(3) 0.26552(2) 0.48283(2) 0.01955(6) Uani 1.000000 1 . . .
N4 N -0.0361(3) 0.1503(3) -0.2745(3) 0.0351(6) Uani 1.000000 1 . . .
H4 H 0.0425(3) 0.1920(3) -0.2770(3) 0.0422(8) Uiso 1.000000 1 R . .
O4 O 0.2239(2) 0.28480(19) 0.41927(19) 0.0218(4) Uani 1.000000 1 . . .
C4 C -0.4213(4) 0.2128(3) -0.4294(3) 0.0255(6) Uani 1.000000 1 . . .
O5 O 0.1711(3) 0.2233(2) 0.6063(2) 0.0319(5) Uani 1.000000 1 . . .
C5 C -0.2755(4) 0.2197(3) -0.3278(3) 0.0258(6) Uani 1.000000 1 . . .
O6 O -0.0644(2) 0.34868(17) 0.56233(18) 0.0176(4) Uani 1.000000 1 . . .
C6 C -0.4853(4) 0.1193(3) -0.5675(3) 0.0353(8) Uani 1.000000 1 . . .
H6 H -0.5822(4) 0.1140(3) -0.6327(3) 0.0423(9) Uiso 1.000000 1 R . .
O7 O -0.2990(2) 0.46959(19) 0.53521(19) 0.0229(4) Uani 1.000000 1 . . .
C7 C -0.4014(4) 0.0363(3) -0.6036(3) 0.0356(7) Uani 1.000000 1 . . .
H7 H -0.4422(4) -0.0268(3) -0.6940(3) 0.0427(9) Uiso 1.000000 1 R . .
O8 O -0.2227(2) 0.51499(18) 0.34841(18) 0.0189(4) Uani 1.000000 1 . . .
C8 C -0.2544(4) 0.0460(3) -0.5048(3) 0.0349(7) Uani 1.000000 1 . . .
H8 H -0.1975(4) -0.0091(3) -0.5318(3) 0.0419(9) Uiso 1.000000 1 R . .
O9 O -0.1567(3) 0.5769(2) 0.1629(2) 0.0297(5) Uani 1.000000 1 . . .
C9 C -0.1931(4) 0.1336(3) -0.3709(3) 0.0294(7) Uani 1.000000 1 . . .
O10 O 0.0691(2) 0.44688(18) 0.21177(19) 0.0222(4) Uani 1.000000 1 . . .
C10 C -0.0003(3) 0.1072(3) -0.1809(3) 0.0224(6) Uani 1.000000 1 . . .
O11 O -0.0057(2) 0.39753(17) 0.38711(18) 0.0180(4) Uani 1.000000 1 . . .
C11 C 0.1685(3) 0.1290(3) -0.0969(3) 0.0216(6) Uani 1.000000 1 . . .
O12 O -0.3318(2) 0.26126(19) 0.3077(2) 0.0259(4) Uani 1.000000 1 . . .
C12 C 0.3574(3) 0.1045(3) 0.0535(3) 0.0269(6) Uani 1.000000 1 . . .
H12 H 0.4137(3) 0.0806(3) 0.1195(3) 0.0323(7) Uiso 1.000000 1 R . .
C13 C 0.3068(4) 0.1919(3) -0.0850(3) 0.0293(7) Uani 1.000000 1 . . .
H13 H 0.3182(4) 0.2375(3) -0.1319(3) 0.0352(8) Uiso 1.000000 1 R . .
O14 O -0.2568(3) 0.3254(2) 0.1031(2) 0.0278(5) Uani 1.000000 1 . . .
O15 O -0.0718(3) 0.1265(2) 0.3510(2) 0.0334(5) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.4575(12) 2_566 ?
Mo1 O6 1.9485(19) . ?
Mo1 O7 1.747(2) . ?
Mo1 O8 1.9440(19) . ?
Mo1 O11 2.174(2) . ?
Mo1 O11 2.394(2) 2_566 ?
Mo1 O12 1.686(2) . ?
Co1 O1 2.157(2) . ?
Co1 O1 2.157(2) 2 ?
Co1 O2 2.098(2) 2 ?
Co1 O2 2.098(2) . ?
Co1 N3 2.071(2) 2 ?
Co1 N3 2.071(2) . ?
O1 C10 1.244(3) . ?
N1 C1 1.310(4) . ?
N1 C4 1.361(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(5) . ?
Mo2 O2 1.727(2) . ?
Mo2 Mo3 3.2769(13) . ?
Mo2 O3 1.687(2) . ?
Mo2 Mo4 3.2974(11) . ?
Mo2 O4 1.938(2) . ?
Mo2 O7 2.257(2) 2_566 ?
Mo2 O10 1.902(2) . ?
Mo2 O11 2.504(2) . ?
N2 H2 0.8600 . ?
N2 C12 1.341(4) . ?
N2 C13 1.364(4) . ?
C2 H2a 0.9300 . ?
C2 C3 1.362(5) . ?
Mo3 Mo4 3.4470(12) 2_566 ?
Mo3 O6 2.3549(19) 2_566 ?
Mo3 O8 1.982(2) . ?
Mo3 O9 1.704(2) . ?
Mo3 O10 1.905(2) . ?
Mo3 O11 2.3124(19) . ?
Mo3 O14 1.706(2) . ?
N3 C11 1.381(3) . ?
N3 C12 1.311(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.420(4) . ?
Mo4 O4 1.928(2) . ?
Mo4 O5 1.713(2) . ?
Mo4 O6 1.9779(19) . ?
Mo4 O8 2.395(2) 2_566 ?
Mo4 O11 2.2684(18) . ?
Mo4 O15 1.688(2) . ?
N4 H4 0.8600 . ?
N4 C9 1.433(4) . ?
N4 C10 1.337(4) . ?
C4 C5 1.422(4) . ?
C4 C6 1.410(4) . ?
C5 C9 1.409(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(5) . ?
C10 C11 1.464(4) . ?
C11 C13 1.359(4) . ?
C12 H12 0.9300 . ?
C13 H13 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
O6 Mo1 Mo2 87.36(5) . 2_566 ?
O7 Mo1 Mo2 34.84(6) . 2_566 ?
O7 Mo1 O6 96.46(8) . . ?
O8 Mo1 Mo2 88.85(5) . 2_566 ?
O8 Mo1 O6 148.75(8) . . ?
O8 Mo1 O7 97.97(8) . . ?
O11 Mo1 Mo2 46.41(4) 2_566 2_566 ?
O11 Mo1 Mo2 121.49(5) . 2_566 ?
O11 Mo1 O6 77.50(7) . . ?
O11 Mo1 O6 77.25(7) 2_566 . ?
O11 Mo1 O7 156.32(8) . . ?
O11 Mo1 O7 81.25(8) 2_566 . ?
O11 Mo1 O8 78.18(7) . . ?
O11 Mo1 O8 77.75(7) 2_566 . ?
O12 Mo1 Mo2 140.81(7) . 2_566 ?
O12 Mo1 O6 101.15(9) . . ?
O12 Mo1 O7 105.97(10) . . ?
O12 Mo1 O8 101.28(9) . . ?
O12 Mo1 O11 172.77(8) . 2_566 ?
O12 Mo1 O11 97.68(9) . . ?
O1 Co1 O1 180.0 2 . ?
O2 Co1 O1 90.22(8) . . ?
O2 Co1 O1 90.22(8) 2 2 ?
O2 Co1 O1 89.78(8) . 2 ?
O2 Co1 O1 89.78(8) 2 . ?
O2 Co1 O2 180.0 2 . ?
N3 Co1 O1 100.78(8) . 2 ?
N3 Co1 O1 79.22(8) 2 2 ?
N3 Co1 O1 79.22(8) . . ?
N3 Co1 O1 100.78(8) 2 . ?
N3 Co1 O2 88.08(8) . . ?
N3 Co1 O2 88.08(8) 2 2 ?
N3 Co1 O2 91.92(8) . 2 ?
N3 Co1 O2 91.92(8) 2 . ?
N3 Co1 N3 180.0 2 . ?
C10 O1 Co1 112.33(18) . 2 ?
C4 N1 C1 122.2(3) . . ?
H1 C1 N1 119.29(19) . . ?
C2 C1 N1 121.4(3) . . ?
C2 C1 H1 119.3(2) . . ?
O2 Mo2 Mo1 140.03(7) . 2_566 ?
Mo3 Mo2 Mo1 63.435(7) . 2_566 ?
Mo3 Mo2 O2 90.06(7) . . ?
O3 Mo2 Mo1 115.62(7) . 2_566 ?
O3 Mo2 O2 104.30(10) . . ?
O3 Mo2 Mo3 135.04(7) . . ?
Mo4 Mo2 Mo1 63.111(6) . 2_566 ?
Mo4 Mo2 O2 87.59(6) . . ?
Mo4 Mo2 Mo3 86.989(8) . . ?
Mo4 Mo2 O3 135.06(8) . . ?
O4 Mo2 Mo1 73.04(6) . 2_566 ?
O4 Mo2 O2 96.42(9) . . ?
O4 Mo2 Mo3 116.96(6) . . ?
O4 Mo2 O3 103.68(10) . . ?
O4 Mo2 Mo4 31.39(6) . . ?
O7 Mo2 Mo1 26.25(5) 2_566 2_566 ?
O7 Mo2 O2 166.21(8) 2_566 . ?
O7 Mo2 Mo3 81.22(5) 2_566 . ?
O7 Mo2 O3 89.38(9) 2_566 . ?
O7 Mo2 Mo4 81.33(5) 2_566 . ?
O7 Mo2 O4 78.32(8) 2_566 . ?
O10 Mo2 Mo1 73.97(6) . 2_566 ?
O10 Mo2 O2 98.75(9) . . ?
O10 Mo2 Mo3 30.61(6) . . ?
O10 Mo2 O3 104.46(10) . . ?
O10 Mo2 Mo4 116.51(6) . . ?
O10 Mo2 O4 143.43(8) . . ?
O10 Mo2 O7 79.12(8) . 2_566 ?
O11 Mo2 Mo1 43.81(4) . 2_566 ?
O11 Mo2 O2 96.24(8) . . ?
O11 Mo2 Mo3 44.72(4) . . ?
O11 Mo2 O3 159.42(9) . . ?
O11 Mo2 Mo4 43.40(4) . . ?
O11 Mo2 O4 72.26(7) . . ?
O11 Mo2 O7 70.06(6) . 2_566 ?
O11 Mo2 O10 73.16(7) . . ?
Mo2 O2 Co1 147.73(12) . . ?
C12 N2 H2 126.07(17) . . ?
C13 N2 H2 126.07(17) . . ?
C13 N2 C12 107.9(3) . . ?
H2a C2 C1 120.2(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2a 120.2(2) . . ?
Mo4 Mo3 Mo2 114.881(8) 2_566 . ?
O6 Mo3 Mo2 85.72(5) 2_566 . ?
O6 Mo3 Mo4 33.64(5) 2_566 2_566 ?
O8 Mo3 Mo2 123.72(5) . . ?
O8 Mo3 Mo4 42.51(5) . 2_566 ?
O8 Mo3 O6 72.31(7) . 2_566 ?
O9 Mo3 Mo2 131.29(8) . . ?
O9 Mo3 Mo4 80.79(7) . 2_566 ?
O9 Mo3 O6 87.35(8) . 2_566 ?
O9 Mo3 O8 99.45(9) . . ?
O10 Mo3 Mo2 30.57(6) . . ?
O10 Mo3 Mo4 117.10(6) . 2_566 ?
O10 Mo3 O6 83.47(7) . 2_566 ?
O10 Mo3 O8 147.52(8) . . ?
O10 Mo3 O9 100.73(10) . . ?
O11 Mo3 Mo2 49.64(4) . . ?
O11 Mo3 Mo4 81.33(4) . 2_566 ?
O11 Mo3 O6 71.67(6) . 2_566 ?
O11 Mo3 O8 74.18(7) . . ?
O11 Mo3 O9 159.01(9) . . ?
O11 Mo3 O10 77.90(7) . . ?
O14 Mo3 Mo2 92.03(7) . . ?
O14 Mo3 Mo4 139.32(7) . 2_566 ?
O14 Mo3 O6 165.64(8) . 2_566 ?
O14 Mo3 O8 97.49(9) . . ?
O14 Mo3 O9 104.61(10) . . ?
O14 Mo3 O10 101.69(9) . . ?
O14 Mo3 O11 96.11(8) . . ?
C11 N3 Co1 111.85(18) . . ?
C12 N3 Co1 141.8(2) . . ?
C12 N3 C11 105.4(2) . . ?
H3 C3 C2 119.9(2) . . ?
C5 C3 C2 120.2(3) . . ?
C5 C3 H3 119.91(18) . . ?
Mo3 Mo4 Mo2 115.260(8) 2_566 . ?
O4 Mo4 Mo2 31.56(6) . . ?
O4 Mo4 Mo3 116.22(6) . 2_566 ?
O5 Mo4 Mo2 130.61(8) . . ?
O5 Mo4 Mo3 79.69(7) . 2_566 ?
O5 Mo4 O4 99.05(9) . . ?
O6 Mo4 Mo2 123.87(5) . . ?
O6 Mo4 Mo3 41.27(5) . 2_566 ?
O6 Mo4 O4 146.78(8) . . ?
O6 Mo4 O5 98.88(9) . . ?
O8 Mo4 Mo2 85.83(4) 2_566 . ?
O8 Mo4 Mo3 33.98(4) 2_566 2_566 ?
O8 Mo4 O4 82.26(7) 2_566 . ?
O8 Mo4 O5 85.75(9) 2_566 . ?
O8 Mo4 O6 71.45(7) 2_566 . ?
O11 Mo4 Mo2 49.34(5) . . ?
O11 Mo4 Mo3 81.88(5) . 2_566 ?
O11 Mo4 O4 78.16(7) . . ?
O11 Mo4 O5 157.79(9) . . ?
O11 Mo4 O6 74.70(7) . . ?
O11 Mo4 O8 72.05(6) . 2_566 ?
O15 Mo4 Mo2 91.54(7) . . ?
O15 Mo4 Mo3 140.39(8) . 2_566 ?
O15 Mo4 O4 101.96(9) . . ?
O15 Mo4 O5 105.36(11) . . ?
O15 Mo4 O6 99.92(9) . . ?
O15 Mo4 O8 167.13(9) . 2_566 ?
O15 Mo4 O11 96.73(9) . . ?
C9 N4 H4 116.98(15) . . ?
C10 N4 H4 116.98(17) . . ?
C10 N4 C9 126.0(3) . . ?
Mo4 O4 Mo2 117.05(10) . . ?
C5 C4 N1 119.4(3) . . ?
C6 C4 N1 119.2(3) . . ?
C6 C4 C5 121.4(3) . . ?
C4 C5 C3 117.3(3) . . ?
C9 C5 C3 125.0(3) . . ?
C9 C5 C4 117.7(3) . . ?
Mo3 O6 Mo1 110.51(8) 2_566 . ?
Mo4 O6 Mo1 108.33(8) . . ?
Mo4 O6 Mo3 105.08(8) . 2_566 ?
H6 C6 C4 120.77(19) . . ?
C7 C6 C4 118.5(3) . . ?
C7 C6 H6 120.8(2) . . ?
Mo2 O7 Mo1 118.91(10) 2_566 . ?
H7 C7 C6 119.8(2) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8(2) . . ?
Mo3 O8 Mo1 109.56(9) . . ?
Mo4 O8 Mo1 108.77(8) 2_566 . ?
Mo4 O8 Mo3 103.50(8) 2_566 . ?
H8 C8 C7 119.1(2) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1(2) . . ?
C5 C9 N4 118.7(3) . . ?
C8 C9 N4 120.7(3) . . ?
C8 C9 C5 120.2(3) . . ?
Mo3 O10 Mo2 118.82(10) . . ?
N4 C10 O1 123.0(3) . . ?
C11 C10 O1 119.8(2) . . ?
C11 C10 N4 117.2(2) . . ?
Mo2 O11 Mo1 165.27(9) . . ?
Mo2 O11 Mo1 89.78(6) . 2_566 ?
Mo3 O11 Mo1 97.70(6) . 2_566 ?
Mo3 O11 Mo1 91.20(7) . . ?
Mo3 O11 Mo2 85.64(6) . . ?
Mo4 O11 Mo1 98.69(7) . 2_566 ?
Mo4 O11 Mo1 91.51(6) . . ?
Mo4 O11 Mo2 87.26(6) . . ?
Mo4 O11 Mo3 162.10(9) . . ?
C10 C11 N3 116.0(2) . . ?
C13 C11 N3 109.6(3) . . ?
C13 C11 C10 134.3(3) . . ?
N3 C12 N2 111.4(3) . . ?
H12 C12 N2 124.29(17) . . ?
H12 C12 N3 124.29(17) . . ?
C11 C13 N2 105.7(3) . . ?
H13 C13 N2 127.17(17) . . ?
H13 C13 C11 127.17(18) . . ?

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
Co1 O1 C10 N4 -178.43(19) . . . . ?
Co1 O1 C10 N4 -178.43(19) 2 . . . ?
Co1 O1 C10 C11 1.7(2) . . . . ?
Co1 O1 C10 C11 1.7(2) 2 . . . ?
Co1 N3 C11 C10 -9.1(2) . . . . ?
Co1 N3 C11 C10 -9.1(2) 2 . . . ?
Co1 N3 C11 C13 171.6(2) . . . . ?
Co1 N3 C11 C13 171.6(2) 2 . . . ?
Co1 N3 C12 N2 -167.8(3) 2 . . . ?
Co1 N3 C12 N2 -167.8(3) . . . . ?
O1 C10 N4 C9 -3.1(4) . . . . ?
O1 C10 C11 N3 5.1(3) . . . . ?
O1 C10 C11 C13 -175.8(3) . . . . ?
N1 C1 C2 C3 1.4(4) . . . . ?
N1 C4 C5 C3 1.7(3) . . . . ?
N1 C4 C5 C9 -176.5(3) . . . . ?
N1 C4 C6 C7 177.6(3) . . . . ?
C1 C2 C3 C5 -1.6(4) . . . . ?
N2 C12 N3 C11 -0.5(3) . . . . ?
N2 C13 C11 N3 0.6(3) . . . . ?
N2 C13 C11 C10 -178.6(2) . . . . ?
C2 C3 C5 C4 0.0(4) . . . . ?
C2 C3 C5 C9 178.2(3) . . . . ?
N3 C11 C10 N4 -174.8(3) . . . . ?
C3 C5 C4 C6 -178.9(3) . . . . ?
C3 C5 C9 N4 -6.6(3) . . . . ?
C3 C5 C9 C8 -179.4(3) . . . . ?
N4 C9 C5 C4 171.5(3) . . . . ?
N4 C9 C8 C7 -173.9(3) . . . . ?
N4 C10 C11 C13 4.3(4) . . . . ?
C4 C5 C9 C8 -1.3(3) . . . . ?
C4 C6 C7 C8 -0.8(4) . . . . ?
C5 C9 C8 C7 -1.2(3) . . . . ?
C6 C7 C8 C9 2.3(4) . . . . ?


_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_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc249jbb
_database_code_depnum_ccdc_archive 'CCDC 1975361'
loop_
_audit_author_name
_audit_author_address
URuu
;BoHai University
China
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-01-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H11 Mo4 N4 Ni0.5 O14'
_chemical_formula_sum            'C13 H11 Mo4 N4 Ni0.5 O14'
_chemical_formula_weight         860.323
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4894(8)
_cell_length_b                   11.5879(9)
_cell_length_c                   11.8821(10)
_cell_angle_alpha                112.196(1)
_cell_angle_beta                 112.175(1)
_cell_angle_gamma                96.767(2)
_cell_volume                     1067.36(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2298
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    2.806
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808.977
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9909
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8047
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.9909
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      298
_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 0.9982
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_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
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4573
_reflns_number_total             5350
_reflns_threshold_expression     I>=2u(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  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.7393
_refine_diff_density_min         -0.6735
_refine_diff_density_rms         0.1457
_refine_ls_d_res_high            0.7484
_refine_ls_d_res_low             10.2872
_refine_ls_goodness_of_fit_ref   1.0552
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.0552
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.3410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0651
_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:
 C1(H1), N1(H1a), N2(H2), C2(H2a), C3(H3), N4(H4), C6(H6), C8(H8), C11(H11),
 C12(H12), C13(H13)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.16918(3) 0.33656(2) 0.27531(2) 0.01870(6) Uani 1.000000 1 . . .
Ni1 Ni 0.0 0.0 0.0 0.02164(12) Uani 1.000000 2 S T P
O1 O 0.0358(3) 0.18822(19) 0.1440(2) 0.0248(4) Uani 1.000000 1 . . .
C1 C -0.4482(5) 0.3868(4) -0.2653(4) 0.0387(8) Uani 1.000000 1 . . .
H1 H -0.5067(5) 0.4436(4) -0.2452(4) 0.0464(10) Uiso 1.000000 1 R . .
N1 N -0.4987(3) 0.2988(3) -0.3918(3) 0.0325(6) Uani 1.000000 1 . . .
H1a H -0.5854(3) 0.2958(3) -0.4540(3) 0.0390(7) Uiso 1.000000 1 R . .
Mo2 Mo -0.20195(3) 0.40501(2) 0.43842(2) 0.01557(6) Uani 1.000000 1 . . .
O2 O 0.3318(3) 0.3461(2) 0.2495(2) 0.0309(5) Uani 1.000000 1 . . .
N2 N -0.0360(3) 0.1503(3) -0.2745(3) 0.0344(7) Uani 1.000000 1 . . .
H2 H 0.0429(3) 0.1922(3) -0.2771(3) 0.0413(8) Uiso 1.000000 1 R . .
C2 C -0.3092(4) 0.3967(4) -0.1610(4) 0.0371(8) Uani 1.000000 1 . . .
H2a H -0.2758(4) 0.4582(4) -0.0712(4) 0.0445(10) Uiso 1.000000 1 R . .
Mo3 Mo -0.11809(3) 0.47067(2) 0.22843(2) 0.01772(6) Uani 1.000000 1 . . .
O3 O -0.2568(3) 0.3256(2) 0.1032(2) 0.0273(5) Uani 1.000000 1 . . .
N3 N 0.2018(3) 0.0742(2) -0.0090(2) 0.0207(5) Uani 1.000000 1 . . .
C3 C -0.2221(4) 0.3161(3) -0.1908(4) 0.0338(7) Uani 1.000000 1 . . .
H3 H -0.1271(4) 0.3238(3) -0.1215(4) 0.0406(9) Uiso 1.000000 1 R . .
Mo4 Mo 0.06811(3) 0.26552(2) 0.48282(2) 0.01918(6) Uani 1.000000 1 . . .
O4 O 0.0690(2) 0.44687(19) 0.2117(2) 0.0217(4) Uani 1.000000 1 . . .
N4 N 0.4250(3) 0.1741(3) 0.0099(3) 0.0314(6) Uani 1.000000 1 . . .
H4 H 0.5258(3) 0.2029(3) 0.0371(3) 0.0376(7) Uiso 1.000000 1 R . .
C4 C -0.2755(4) 0.2197(3) -0.3280(3) 0.0257(6) Uani 1.000000 1 . . .
O5 O -0.1567(3) 0.5768(2) 0.1628(2) 0.0292(5) Uani 1.000000 1 . . .
C5 C -0.4212(4) 0.2126(3) -0.4293(3) 0.0250(6) Uani 1.000000 1 . . .
O6 O -0.2227(2) 0.51493(19) 0.34848(19) 0.0184(4) Uani 1.000000 1 . . .
C6 C -0.4855(4) 0.1187(3) -0.5678(4) 0.0348(8) Uani 1.000000 1 . . .
H6 H -0.5828(4) 0.1131(3) -0.6330(4) 0.0417(9) Uiso 1.000000 1 R . .
O7 O -0.2989(2) 0.4696(2) 0.5352(2) 0.0224(4) Uani 1.000000 1 . . .
C7 C -0.1932(4) 0.1335(3) -0.3711(3) 0.0290(7) Uani 1.000000 1 . . .
O8 O -0.3317(3) 0.2614(2) 0.3078(2) 0.0255(5) Uani 1.000000 1 . . .
C8 C -0.2547(4) 0.0459(3) -0.5048(4) 0.0345(8) Uani 1.000000 1 . . .
H8 H -0.1977(4) -0.0095(3) -0.5318(4) 0.0414(9) Uiso 1.000000 1 R . .
O9 O -0.0643(2) 0.34867(18) 0.56238(19) 0.0172(4) Uani 1.000000 1 . . .
C9 C -0.0002(4) 0.1071(3) -0.1810(3) 0.0219(6) Uani 1.000000 1 . . .
O10 O -0.0057(2) 0.39740(18) 0.38706(19) 0.0175(4) Uani 1.000000 1 . . .
C10 C 0.1684(3) 0.1289(3) -0.0970(3) 0.0214(6) Uani 1.000000 1 . . .
O11 O 0.1710(3) 0.2233(2) 0.6063(2) 0.0312(5) Uani 1.000000 1 . . .
C11 C 0.3069(4) 0.1919(3) -0.0850(3) 0.0289(7) Uani 1.000000 1 . . .
H11 H 0.3187(4) 0.2378(3) -0.1320(3) 0.0347(8) Uiso 1.000000 1 R . .
O12 O 0.2240(2) 0.2849(2) 0.4193(2) 0.0212(4) Uani 1.000000 1 . . .
C12 C -0.4013(5) 0.0365(3) -0.6035(4) 0.0350(8) Uani 1.000000 1 . . .
H12 H -0.4415(5) -0.0263(3) -0.6940(4) 0.0420(9) Uiso 1.000000 1 R . .
O13 O -0.1032(2) 0.0505(2) -0.1633(2) 0.0246(4) Uani 1.000000 1 . . .
C13 C 0.3576(4) 0.1041(3) 0.0534(3) 0.0264(6) Uani 1.000000 1 . . .
H13 H 0.4138(4) 0.0799(3) 0.1194(3) 0.0316(8) Uiso 1.000000 1 R . .
O14 O -0.0715(3) 0.1267(2) 0.3511(2) 0.0328(5) Uani 1.000000 1 . . .


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 1.721(2) . ?
Mo1 Mo2 3.4526(4) 2_566 ?
Mo1 O2 1.683(2) . ?
Mo1 Mo3 3.2653(4) . ?
Mo1 Mo4 3.2879(4) . ?
Mo1 O4 1.893(2) . ?
Mo1 O7 2.251(2) 2_566 ?
Mo1 O10 2.4995(19) . ?
Mo1 O12 1.9325(19) . ?
Ni1 O1 2.090(2) . ?
Ni1 O1 2.090(2) 2 ?
Ni1 N3 2.063(2) 2 ?
Ni1 N3 2.063(2) . ?
Ni1 O13 2.150(2) . ?
Ni1 O13 2.150(2) 2 ?
C1 H1 0.9300 . ?
C1 N1 1.308(5) . ?
C1 C2 1.383(5) . ?
N1 H1a 0.8600 . ?
N1 C5 1.350(4) . ?
Mo2 O6 1.9319(19) . ?
Mo2 O7 1.744(2) . ?
Mo2 O8 1.679(2) . ?
Mo2 O9 1.9433(19) . ?
Mo2 O10 2.1687(19) . ?
Mo2 O10 2.3856(19) 2_566 ?
N2 H2 0.8600 . ?
N2 C7 1.433(4) . ?
N2 C9 1.332(4) . ?
C2 H2a 0.9300 . ?
C2 C3 1.354(5) . ?
Mo3 O3 1.698(2) . ?
Mo3 Mo4 3.4420(4) 2_566 ?
Mo3 O4 1.899(2) . ?
Mo3 O5 1.694(2) . ?
Mo3 O6 1.9800(19) . ?
Mo3 O9 2.3503(19) 2_566 ?
Mo3 O10 2.3056(18) . ?
N3 C10 1.377(4) . ?
N3 C13 1.308(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.425(5) . ?
Mo4 O6 2.386(2) 2_566 ?
Mo4 O9 1.9737(19) . ?
Mo4 O10 2.2551(18) . ?
Mo4 O11 1.708(2) . ?
Mo4 O12 1.923(2) . ?
Mo4 O14 1.680(2) . ?
N4 H4 0.8600 . ?
N4 C11 1.359(4) . ?
N4 C13 1.334(4) . ?
C4 C5 1.418(4) . ?
C4 C7 1.403(5) . ?
C5 C6 1.413(5) . ?
C6 H6 0.9300 . ?
C6 C12 1.362(5) . ?
C7 C8 1.355(5) . ?
C8 H8 0.9300 . ?
C8 C12 1.400(5) . ?
C9 C10 1.459(4) . ?
C9 O13 1.241(3) . ?
C10 C11 1.354(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 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
Mo2 Mo1 O1 140.10(7) 2_566 . ?
O2 Mo1 O1 104.13(11) . . ?
O2 Mo1 Mo2 115.72(8) . 2_566 ?
Mo3 Mo1 O1 89.90(7) . . ?
Mo3 Mo1 Mo2 63.591(7) . 2_566 ?
Mo3 Mo1 O2 135.19(8) . . ?
Mo4 Mo1 O1 88.05(7) . . ?
Mo4 Mo1 Mo2 62.724(7) . 2_566 ?
Mo4 Mo1 O2 135.01(8) . . ?
Mo4 Mo1 Mo3 86.864(8) . . ?
O4 Mo1 O1 98.39(9) . . ?
O4 Mo1 Mo2 74.26(6) . 2_566 ?
O4 Mo1 O2 104.62(10) . . ?
O4 Mo1 Mo3 30.61(6) . . ?
O4 Mo1 Mo4 116.38(6) . . ?
O7 Mo1 O1 166.23(9) 2_566 . ?
O7 Mo1 Mo2 26.20(5) 2_566 2_566 ?
O7 Mo1 O2 89.52(9) 2_566 . ?
O7 Mo1 Mo3 81.37(5) 2_566 . ?
O7 Mo1 Mo4 80.90(5) 2_566 . ?
O7 Mo1 O4 79.46(8) 2_566 . ?
O10 Mo1 O1 96.41(8) . . ?
O10 Mo1 Mo2 43.71(4) . 2_566 ?
O10 Mo1 O2 159.41(9) . . ?
O10 Mo1 Mo3 44.74(4) . . ?
O10 Mo1 Mo4 43.25(4) . . ?
O10 Mo1 O4 73.19(7) . . ?
O10 Mo1 O7 69.90(7) . 2_566 ?
O12 Mo1 O1 96.93(9) . . ?
O12 Mo1 Mo2 72.63(6) . 2_566 ?
O12 Mo1 O2 103.60(10) . . ?
O12 Mo1 Mo3 116.86(6) . . ?
O12 Mo1 Mo4 31.41(6) . . ?
O12 Mo1 O4 143.33(8) . . ?
O12 Mo1 O7 77.84(8) . 2_566 ?
O12 Mo1 O10 72.13(7) . . ?
O1 Ni1 O1 180.0 2 . ?
N3 Ni1 O1 88.32(9) . . ?
N3 Ni1 O1 91.68(9) 2 . ?
N3 Ni1 O1 91.68(9) . 2 ?
N3 Ni1 O1 88.32(9) 2 2 ?
N3 Ni1 N3 180.0 2 . ?
O13 Ni1 O1 89.43(8) 2 . ?
O13 Ni1 O1 90.57(8) 2 2 ?
O13 Ni1 O1 89.43(8) . 2 ?
O13 Ni1 O1 90.57(8) . . ?
O13 Ni1 N3 79.37(9) 2 2 ?
O13 Ni1 N3 100.63(9) . 2 ?
O13 Ni1 N3 79.37(9) . . ?
O13 Ni1 N3 100.63(9) 2 . ?
O13 Ni1 O13 180.0 2 . ?
Ni1 O1 Mo1 147.74(13) . . ?
N1 C1 H1 119.5(2) . . ?
C2 C1 H1 119.5(2) . . ?
C2 C1 N1 121.0(3) . . ?
H1a N1 C1 118.4(2) . . ?
C5 N1 C1 123.2(3) . . ?
C5 N1 H1a 118.40(18) . . ?
O6 Mo2 Mo1 89.21(6) . 2_566 ?
O7 Mo2 Mo1 34.73(7) . 2_566 ?
O7 Mo2 O6 98.13(9) . . ?
O8 Mo2 Mo1 140.84(8) . 2_566 ?
O8 Mo2 O6 100.84(9) . . ?
O8 Mo2 O7 106.11(10) . . ?
O9 Mo2 Mo1 87.03(6) . 2_566 ?
O9 Mo2 O6 148.77(8) . . ?
O9 Mo2 O7 96.27(9) . . ?
O9 Mo2 O8 101.55(9) . . ?
O10 Mo2 Mo1 121.66(5) . 2_566 ?
O10 Mo2 Mo1 46.38(5) 2_566 2_566 ?
O10 Mo2 O6 78.23(8) . . ?
O10 Mo2 O6 78.17(7) 2_566 . ?
O10 Mo2 O7 156.37(8) . . ?
O10 Mo2 O7 81.11(8) 2_566 . ?
O10 Mo2 O8 97.49(9) . . ?
O10 Mo2 O8 172.77(9) 2_566 . ?
O10 Mo2 O9 77.51(7) . . ?
O10 Mo2 O9 76.88(7) 2_566 . ?
C7 N2 H2 116.90(16) . . ?
C9 N2 H2 116.90(17) . . ?
C9 N2 C7 126.2(3) . . ?
H2a C2 C1 120.3(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2a 120.3(2) . . ?
O3 Mo3 Mo1 92.23(8) . . ?
Mo4 Mo3 Mo1 114.723(9) 2_566 . ?
Mo4 Mo3 O3 139.33(8) 2_566 . ?
O4 Mo3 Mo1 30.49(6) . . ?
O4 Mo3 O3 101.65(10) . . ?
O4 Mo3 Mo4 117.14(6) . 2_566 ?
O5 Mo3 Mo1 131.21(8) . . ?
O5 Mo3 O3 104.19(11) . . ?
O5 Mo3 Mo4 81.17(7) . 2_566 ?
O5 Mo3 O4 100.72(10) . . ?
O6 Mo3 Mo1 123.68(5) . . ?
O6 Mo3 O3 97.68(9) . . ?
O6 Mo3 Mo4 42.33(6) . 2_566 ?
O6 Mo3 O4 147.45(8) . . ?
O6 Mo3 O5 99.57(9) . . ?
O9 Mo3 Mo1 85.58(5) 2_566 . ?
O9 Mo3 O3 165.65(8) 2_566 . ?
O9 Mo3 Mo4 33.60(5) 2_566 2_566 ?
O9 Mo3 O4 83.55(8) 2_566 . ?
O9 Mo3 O5 87.74(9) 2_566 . ?
O9 Mo3 O6 72.09(7) 2_566 . ?
O10 Mo3 Mo1 49.74(5) . . ?
O10 Mo3 O3 96.52(9) . . ?
O10 Mo3 Mo4 80.97(5) . 2_566 ?
O10 Mo3 O4 77.94(8) . . ?
O10 Mo3 O5 159.02(9) . . ?
O10 Mo3 O6 74.04(7) . . ?
O10 Mo3 O9 71.29(6) . 2_566 ?
C10 N3 Ni1 111.65(18) . . ?
C13 N3 Ni1 141.7(2) . . ?
C13 N3 C10 105.8(2) . . ?
H3 C3 C2 119.9(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.89(19) . . ?
Mo3 Mo4 Mo1 115.655(8) 2_566 . ?
O6 Mo4 Mo1 86.23(5) 2_566 . ?
O6 Mo4 Mo3 33.98(5) 2_566 2_566 ?
O9 Mo4 Mo1 124.10(5) . . ?
O9 Mo4 Mo3 41.23(6) . 2_566 ?
O9 Mo4 O6 71.40(7) . 2_566 ?
O10 Mo4 Mo1 49.41(5) . . ?
O10 Mo4 Mo3 82.25(5) . 2_566 ?
O10 Mo4 O6 72.46(7) . 2_566 ?
O10 Mo4 O9 74.86(7) . . ?
O11 Mo4 Mo1 130.61(8) . . ?
O11 Mo4 Mo3 79.34(7) . 2_566 ?
O11 Mo4 O6 85.36(9) . 2_566 ?
O11 Mo4 O9 98.66(9) . . ?
O11 Mo4 O10 157.82(9) . . ?
O12 Mo4 Mo1 31.58(6) . . ?
O12 Mo4 Mo3 116.43(6) . 2_566 ?
O12 Mo4 O6 82.48(8) . 2_566 ?
O12 Mo4 O9 146.95(8) . . ?
O12 Mo4 O10 78.24(8) . . ?
O12 Mo4 O11 99.04(10) . . ?
O14 Mo4 Mo1 91.09(8) . . ?
O14 Mo4 Mo3 140.47(8) . 2_566 ?
O14 Mo4 O6 167.13(10) . 2_566 ?
O14 Mo4 O9 100.04(10) . . ?
O14 Mo4 O10 96.29(10) . . ?
O14 Mo4 O11 105.78(11) . . ?
O14 Mo4 O12 101.67(10) . . ?
Mo3 O4 Mo1 118.90(10) . . ?
C11 N4 H4 125.95(17) . . ?
C13 N4 H4 125.95(18) . . ?
C13 N4 C11 108.1(3) . . ?
C5 C4 C3 117.4(3) . . ?
C7 C4 C3 125.1(3) . . ?
C7 C4 C5 117.5(3) . . ?
C4 C5 N1 118.7(3) . . ?
C6 C5 N1 119.7(3) . . ?
C6 C5 C4 121.6(3) . . ?
Mo3 O6 Mo2 109.68(9) . . ?
Mo4 O6 Mo2 108.36(8) 2_566 . ?
Mo4 O6 Mo3 103.69(8) 2_566 . ?
H6 C6 C5 120.8(2) . . ?
C12 C6 C5 118.3(3) . . ?
C12 C6 H6 120.8(2) . . ?
Mo2 O7 Mo1 119.07(10) . 2_566 ?
C4 C7 N2 118.6(3) . . ?
C8 C7 N2 120.8(3) . . ?
C8 C7 C4 120.2(3) . . ?
H8 C8 C7 119.0(2) . . ?
C12 C8 C7 121.9(3) . . ?
C12 C8 H8 119.0(2) . . ?
Mo3 O9 Mo2 110.87(8) 2_566 . ?
Mo4 O9 Mo2 108.13(9) . . ?
Mo4 O9 Mo3 105.17(8) . 2_566 ?
C10 C9 N2 117.3(3) . . ?
O13 C9 N2 122.9(3) . . ?
O13 C9 C10 119.8(3) . . ?
Mo2 O10 Mo1 165.33(9) . . ?
Mo2 O10 Mo1 89.91(6) 2_566 . ?
Mo3 O10 Mo1 85.52(6) . . ?
Mo3 O10 Mo2 91.20(7) . . ?
Mo3 O10 Mo2 98.08(7) . 2_566 ?
Mo4 O10 Mo1 87.34(6) . . ?
Mo4 O10 Mo2 91.58(7) . . ?
Mo4 O10 Mo2 98.28(7) . 2_566 ?
Mo4 O10 Mo3 162.12(9) . . ?
C9 C10 N3 116.3(2) . . ?
C11 C10 N3 109.3(3) . . ?
C11 C10 C9 134.5(3) . . ?
C10 C11 N4 105.8(3) . . ?
H11 C11 N4 127.10(17) . . ?
H11 C11 C10 127.10(18) . . ?
Mo4 O12 Mo1 117.01(10) . . ?
C8 C12 C6 120.4(3) . . ?
H12 C12 C6 119.8(2) . . ?
H12 C12 C8 119.8(2) . . ?
C9 O13 Ni1 112.21(19) . 2 ?
N4 C13 N3 111.0(3) . . ?
H13 C13 N3 124.48(17) . . ?
H13 C13 N4 124.48(18) . . ?

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
Ni1 N3 C10 C9 -9.1(2) . . . . ?
Ni1 N3 C10 C9 -9.1(2) 2 . . . ?
Ni1 N3 C10 C11 171.6(2) . . . . ?
Ni1 N3 C10 C11 171.6(2) 2 . . . ?
Ni1 N3 C13 N4 -167.9(4) 2 . . . ?
Ni1 N3 C13 N4 -167.9(4) . . . . ?
Ni1 O13 C9 N2 -178.4(2) 2 . . . ?
Ni1 O13 C9 N2 -178.4(2) . . . . ?
Ni1 O13 C9 C10 1.4(2) 2 . . . ?
Ni1 O13 C9 C10 1.4(2) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
C1 N1 C5 C6 178.6(3) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
N1 C5 C4 C3 1.7(3) . . . . ?
N1 C5 C4 C7 -176.7(3) . . . . ?
N1 C5 C6 C12 177.4(3) . . . . ?
N2 C7 C4 C3 -6.6(3) . . . . ?
N2 C7 C4 C5 171.6(3) . . . . ?
N2 C7 C8 C12 -173.7(3) . . . . ?
N2 C9 C10 N3 -174.9(3) . . . . ?
N2 C9 C10 C11 4.2(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C7 178.3(3) . . . . ?
N3 C10 C9 O13 5.3(3) . . . . ?
N3 C10 C11 N4 0.6(3) . . . . ?
N3 C13 N4 C11 0.7(3) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C3 C4 C7 C8 -179.5(3) . . . . ?
N4 C11 C10 C9 -178.5(2) . . . . ?
C4 C5 C6 C12 -2.1(3) . . . . ?
C4 C7 C8 C12 -1.0(4) . . . . ?
C5 C6 C12 C8 -0.2(4) . . . . ?
C6 C12 C8 C7 1.8(4) . . . . ?


_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_3
_audit_block_doi                 10.5517/ccdc.csd.cc249jcc
_database_code_depnum_ccdc_archive 'CCDC 1975362'
loop_
_audit_author_name
_audit_author_address
URuu
;BoHai University
China
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-01-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H11 Mo4 N4 O14 Zn0.5'
_chemical_formula_sum            'C13 H11 Mo4 N4 O14 Zn0.5'
_chemical_formula_weight         863.674
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.442(2)
_cell_length_b                   11.678(3)
_cell_length_c                   11.863(3)
_cell_angle_alpha                111.960(5)
_cell_angle_beta                 112.088(4)
_cell_angle_gamma                96.905(5)
_cell_volume                     1071.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1575
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    2.916
_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_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810.943
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8081
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9892
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      298
_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 0.9997
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_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
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3627
_reflns_number_total             5411
_reflns_threshold_expression     I>=2u(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         1.3951
_refine_diff_density_min         -1.4879
_refine_diff_density_rms         0.3663
_refine_ls_d_res_high            0.7434
_refine_ls_d_res_low             9.7851
_refine_ls_goodness_of_fit_ref   1.0241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.0241
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0761
_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:
 N1(H1), C1(H1a), N2(H2), C2(H2a), C3(H3), N4(H4), C6(H6), C7(H7), C8(H8),
 C12(H12), C13(H13)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.0 0.0 0.0 0.0218(2) Uani 1.000000 2 S T P
Mo1 Mo 0.20279(5) -0.40566(4) -0.43859(4) 0.01583(11) Uani 1.000000 1 . . .
N1 N -0.4974(6) 0.2989(5) -0.3901(5) 0.0326(13) Uani 1.000000 1 . . .
H1 H -0.5845(6) 0.2962(5) -0.4523(5) 0.0392(15) Uiso 1.000000 1 R . .
O3 O -0.3300(4) -0.3478(4) -0.2473(4) 0.0313(10) Uani 1.000000 1 . . .
C1 C -0.4468(8) 0.3872(7) -0.2636(7) 0.0380(16) Uani 1.000000 1 . . .
H1a H -0.5041(8) 0.4447(7) -0.2437(7) 0.046(2) Uiso 1.000000 1 R . .
Mo2 Mo -0.16846(6) -0.33923(5) -0.27577(5) 0.01965(12) Uani 1.000000 1 . . .
O2 O -0.0325(4) -0.1939(4) -0.1460(4) 0.0265(9) Uani 1.000000 1 . . .
N2 N 0.4242(5) 0.1750(5) 0.0115(5) 0.0305(12) Uani 1.000000 1 . . .
H2 H 0.5255(5) 0.2044(5) 0.0392(5) 0.0366(15) Uiso 1.000000 1 R . .
C2 C -0.3089(7) 0.3944(6) -0.1605(6) 0.0353(16) Uani 1.000000 1 . . .
H2a H -0.2750(7) 0.4542(6) -0.0703(6) 0.0423(19) Uiso 1.000000 1 R . .
Mo3 Mo 0.11810(5) -0.47384(5) -0.22976(5) 0.01818(12) Uani 1.000000 1 . . .
O11 O -0.1690(5) -0.2215(4) -0.6035(4) 0.0312(10) Uani 1.000000 1 . . .
N3 N 0.2003(5) 0.0744(4) -0.0076(4) 0.0188(10) Uani 1.000000 1 . . .
C3 C -0.2224(7) 0.3126(6) -0.1925(6) 0.0341(16) Uani 1.000000 1 . . .
H3 H -0.1273(7) 0.3190(6) -0.1237(6) 0.0409(19) Uiso 1.000000 1 R . .
Mo4 Mo -0.06730(6) -0.26561(5) -0.48186(5) 0.01996(12) Uani 1.000000 1 . . .
O14 O 0.0051(4) -0.3993(3) -0.3875(3) 0.0170(8) Uani 1.000000 1 . . .
N4 N -0.0369(6) 0.1474(5) -0.2761(5) 0.0340(13) Uani 1.000000 1 . . .
H4 H 0.0431(6) 0.1872(5) -0.2794(5) 0.0408(16) Uiso 1.000000 1 R . .
C4 C -0.2752(7) 0.2189(5) -0.3280(6) 0.0235(13) Uani 1.000000 1 . . .
O13 O -0.2238(4) -0.2862(4) -0.4192(4) 0.0229(9) Uani 1.000000 1 . . .
C5 C -0.4211(6) 0.2123(6) -0.4286(6) 0.0235(13) Uani 1.000000 1 . . .
O8 O 0.3009(4) -0.4678(4) -0.5346(4) 0.0230(9) Uani 1.000000 1 . . .
C6 C -0.4872(7) 0.1195(6) -0.5673(6) 0.0343(16) Uani 1.000000 1 . . .
H6 H -0.5851(7) 0.1142(6) -0.6321(6) 0.0412(19) Uiso 1.000000 1 R . .
O6 O 0.1577(5) -0.5796(4) -0.1647(4) 0.0295(10) Uani 1.000000 1 . . .
C7 C -0.4022(7) 0.0381(6) -0.6024(6) 0.0335(15) Uani 1.000000 1 . . .
H7 H -0.4420(7) -0.0240(6) -0.6927(6) 0.0402(18) Uiso 1.000000 1 R . .
O4 O -0.0694(4) -0.4508(3) -0.2128(4) 0.0212(9) Uani 1.000000 1 . . .
C8 C -0.2563(7) 0.0474(6) -0.5039(7) 0.0348(16) Uani 1.000000 1 . . .
H8 H -0.1997(7) -0.0081(6) -0.5307(7) 0.0417(19) Uiso 1.000000 1 R . .
O10 O 0.0656(4) -0.3475(3) -0.5614(3) 0.0181(8) Uani 1.000000 1 . . .
C9 C -0.1943(7) 0.1330(6) -0.3724(6) 0.0304(15) Uani 1.000000 1 . . .
C10 C -0.0030(6) 0.1049(5) -0.1820(6) 0.0221(12) Uani 1.000000 1 . . .
O5 O 0.2571(4) -0.3296(4) -0.1056(4) 0.0279(10) Uani 1.000000 1 . . .
O1 O -0.1072(4) 0.0487(4) -0.1660(4) 0.0250(9) Uani 1.000000 1 . . .
C11 C 0.1672(6) 0.1277(5) -0.0962(5) 0.0197(12) Uani 1.000000 1 . . .
O7 O 0.2230(4) -0.5164(3) -0.3498(4) 0.0192(8) Uani 1.000000 1 . . .
C12 C 0.3060(7) 0.1903(6) -0.0850(6) 0.0279(14) Uani 1.000000 1 . . .
H12 H 0.3175(7) 0.2345(6) -0.1335(6) 0.0335(17) Uiso 1.000000 1 R . .
O9 O 0.3323(4) -0.2631(4) -0.3082(4) 0.0262(9) Uani 1.000000 1 . . .
C13 C 0.3569(6) 0.1063(6) 0.0562(5) 0.0259(13) Uani 1.000000 1 . . .
H13 H 0.4137(6) 0.0840(6) 0.1238(5) 0.0311(16) Uiso 1.000000 1 R . .
O12 O 0.0740(5) -0.1285(4) -0.3500(4) 0.0331(10) Uani 1.000000 1 . . .


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
Zn1 O2 2.173(4) 2 ?
Zn1 O2 2.173(4) . ?
Zn1 N3 2.033(4) . ?
Zn1 N3 2.033(4) 2 ?
Zn1 O1 2.169(4) . ?
Zn1 O1 2.169(4) 2 ?
Mo1 Mo2 3.4430(9) 2_544 ?
Mo1 O14 2.170(3) . ?
Mo1 O14 2.379(3) 2_544 ?
Mo1 O8 1.737(4) . ?
Mo1 O10 1.949(4) . ?
Mo1 O7 1.935(4) . ?
Mo1 O9 1.680(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.315(8) . ?
N1 C5 1.352(7) . ?
O3 Mo2 1.681(4) . ?
C1 H1a 0.9300 . ?
C1 C2 1.377(8) . ?
Mo2 O2 1.713(4) . ?
Mo2 Mo3 3.2623(9) . ?
Mo2 Mo4 3.2802(9) . ?
Mo2 O14 2.479(3) . ?
Mo2 O13 1.937(4) . ?
Mo2 O8 2.262(4) 2_544 ?
Mo2 O4 1.904(4) . ?
N2 H2 0.8600 . ?
N2 C12 1.352(7) . ?
N2 C13 1.333(7) . ?
C2 H2a 0.9300 . ?
C2 C3 1.369(9) . ?
Mo3 Mo4 3.4383(10) 2_544 ?
Mo3 O14 2.310(4) . ?
Mo3 O6 1.694(4) . ?
Mo3 O4 1.894(4) . ?
Mo3 O10 2.352(3) 2_544 ?
Mo3 O5 1.700(4) . ?
Mo3 O7 1.977(3) . ?
O11 Mo4 1.704(4) . ?
N3 C11 1.370(7) . ?
N3 C13 1.308(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(8) . ?
Mo4 O14 2.269(4) . ?
Mo4 O13 1.915(3) . ?
Mo4 O10 1.971(3) . ?
Mo4 O7 2.392(4) 2_544 ?
Mo4 O12 1.683(4) . ?
N4 H4 0.8600 . ?
N4 C9 1.436(7) . ?
N4 C10 1.333(7) . ?
C4 C5 1.413(7) . ?
C4 C9 1.399(8) . ?
C5 C6 1.415(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.335(8) . ?
C10 O1 1.231(6) . ?
C10 C11 1.468(7) . ?
C11 C12 1.354(7) . ?
C12 H12 0.9300 . ?
C13 H13 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
O2 Zn1 O2 180.0 . 2 ?
N3 Zn1 O2 91.77(16) . . ?
N3 Zn1 O2 91.77(16) 2 2 ?
N3 Zn1 O2 88.23(16) . 2 ?
N3 Zn1 O2 88.23(16) 2 . ?
N3 Zn1 N3 180.0 2 . ?
O1 Zn1 O2 90.08(14) . . ?
O1 Zn1 O2 90.08(14) 2 2 ?
O1 Zn1 O2 89.92(14) . 2 ?
O1 Zn1 O2 89.92(14) 2 . ?
O1 Zn1 N3 80.08(15) . . ?
O1 Zn1 N3 99.92(15) . 2 ?
O1 Zn1 N3 99.92(15) 2 . ?
O1 Zn1 N3 80.08(15) 2 2 ?
O1 Zn1 O1 180.0 2 . ?
O14 Mo1 Mo2 121.21(9) . 2_544 ?
O14 Mo1 Mo2 46.05(8) 2_544 2_544 ?
O8 Mo1 Mo2 35.38(11) . 2_544 ?
O8 Mo1 O14 156.58(14) . . ?
O8 Mo1 O14 81.44(14) . 2_544 ?
O10 Mo1 Mo2 87.39(10) . 2_544 ?
O10 Mo1 O14 77.42(13) . 2_544 ?
O10 Mo1 O14 77.60(13) . . ?
O10 Mo1 O8 96.39(16) . . ?
O7 Mo1 Mo2 88.74(10) . 2_544 ?
O7 Mo1 O14 78.27(14) . . ?
O7 Mo1 O14 77.85(13) . 2_544 ?
O7 Mo1 O8 98.08(16) . . ?
O7 Mo1 O10 149.03(14) . . ?
O9 Mo1 Mo2 141.34(13) . 2_544 ?
O9 Mo1 O14 97.42(15) . . ?
O9 Mo1 O14 172.57(15) . 2_544 ?
O9 Mo1 O8 105.97(17) . . ?
O9 Mo1 O10 100.73(17) . . ?
O9 Mo1 O7 101.38(17) . . ?
C1 N1 H1 118.0(4) . . ?
C5 N1 H1 118.0(3) . . ?
C5 N1 C1 124.0(6) . . ?
H1a C1 N1 120.0(4) . . ?
C2 C1 N1 120.0(6) . . ?
C2 C1 H1a 120.0(4) . . ?
O3 Mo2 Mo1 116.20(13) . 2_544 ?
O2 Mo2 Mo1 139.33(12) . 2_544 ?
O2 Mo2 O3 104.44(18) . . ?
Mo3 Mo2 Mo1 63.602(14) . 2_544 ?
Mo3 Mo2 O3 134.64(15) . . ?
Mo3 Mo2 O2 89.34(13) . . ?
Mo4 Mo2 Mo1 63.300(14) . 2_544 ?
Mo4 Mo2 O3 135.33(15) . . ?
Mo4 Mo2 O2 87.15(12) . . ?
Mo4 Mo2 Mo3 87.440(16) . . ?
O14 Mo2 Mo1 43.72(7) . 2_544 ?
O14 Mo2 O3 159.91(15) . . ?
O14 Mo2 O2 95.63(14) . . ?
O14 Mo2 Mo3 44.93(8) . . ?
O14 Mo2 Mo4 43.69(8) . . ?
O13 Mo2 Mo1 73.05(11) . 2_544 ?
O13 Mo2 O3 103.92(18) . . ?
O13 Mo2 O2 96.58(17) . . ?
O13 Mo2 Mo3 117.37(10) . . ?
O13 Mo2 Mo4 31.42(10) . . ?
O13 Mo2 O14 72.46(13) . . ?
O8 Mo2 Mo1 26.40(9) 2_544 2_544 ?
O8 Mo2 O3 89.80(16) 2_544 . ?
O8 Mo2 O2 165.70(15) 2_544 . ?
O8 Mo2 Mo3 81.36(10) 2_544 . ?
O8 Mo2 Mo4 81.64(9) 2_544 . ?
O8 Mo2 O14 70.12(11) 2_544 . ?
O8 Mo2 O13 78.36(15) 2_544 . ?
O4 Mo2 Mo1 74.10(10) . 2_544 ?
O4 Mo2 O3 103.93(18) . . ?
O4 Mo2 O2 98.41(17) . . ?
O4 Mo2 Mo3 30.72(10) . . ?
O4 Mo2 Mo4 117.04(10) . . ?
O4 Mo2 O14 73.40(13) . . ?
O4 Mo2 O13 143.78(15) . . ?
O4 Mo2 O8 79.05(14) . 2_544 ?
Mo2 O2 Zn1 145.7(2) . 2 ?
C12 N2 H2 125.9(3) . . ?
C13 N2 H2 125.9(3) . . ?
C13 N2 C12 108.2(5) . . ?
H2a C2 C1 120.4(4) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2a 120.4(4) . . ?
Mo4 Mo3 Mo2 114.804(18) 2_544 . ?
O14 Mo3 Mo2 49.27(8) . . ?
O14 Mo3 Mo4 81.32(8) . 2_544 ?
O6 Mo3 Mo2 131.92(13) . . ?
O6 Mo3 Mo4 80.87(13) . 2_544 ?
O6 Mo3 O14 159.23(15) . . ?
O4 Mo3 Mo2 30.89(11) . . ?
O4 Mo3 Mo4 117.00(11) . 2_544 ?
O4 Mo3 O14 77.78(14) . . ?
O4 Mo3 O6 101.03(17) . . ?
O10 Mo3 Mo2 85.76(9) 2_544 . ?
O10 Mo3 Mo4 33.60(8) 2_544 2_544 ?
O10 Mo3 O14 71.60(12) 2_544 . ?
O10 Mo3 O6 87.63(15) 2_544 . ?
O10 Mo3 O4 83.41(13) 2_544 . ?
O5 Mo3 Mo2 91.67(14) . . ?
O5 Mo3 Mo4 139.31(13) . 2_544 ?
O5 Mo3 O14 95.81(16) . . ?
O5 Mo3 O6 104.66(19) . . ?
O5 Mo3 O4 101.68(17) . . ?
O5 Mo3 O10 165.31(15) . 2_544 ?
O7 Mo3 Mo2 123.33(11) . . ?
O7 Mo3 Mo4 42.58(10) . 2_544 ?
O7 Mo3 O14 74.13(13) . . ?
O7 Mo3 O6 99.40(17) . . ?
O7 Mo3 O4 147.38(15) . . ?
O7 Mo3 O10 72.29(13) . 2_544 ?
O7 Mo3 O5 97.37(16) . . ?
C11 N3 Zn1 111.8(3) . . ?
C13 N3 Zn1 141.8(4) . . ?
C13 N3 C11 105.5(5) . . ?
H3 C3 C2 119.5(4) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5(4) . . ?
Mo3 Mo4 Mo2 115.162(19) 2_544 . ?
O11 Mo4 Mo2 130.97(13) . . ?
O11 Mo4 Mo3 79.86(13) . 2_544 ?
O14 Mo4 Mo2 49.02(8) . . ?
O14 Mo4 Mo3 81.83(8) . 2_544 ?
O14 Mo4 O11 157.92(16) . . ?
O13 Mo4 Mo2 31.82(11) . . ?
O13 Mo4 Mo3 115.99(11) . 2_544 ?
O13 Mo4 O11 99.15(17) . . ?
O13 Mo4 O14 77.97(14) . . ?
O10 Mo4 Mo2 123.71(10) . . ?
O10 Mo4 Mo3 41.34(10) . 2_544 ?
O10 Mo4 O11 98.85(16) . . ?
O10 Mo4 O14 74.84(13) . . ?
O10 Mo4 O13 146.70(15) . . ?
O7 Mo4 Mo2 85.71(8) 2_544 . ?
O7 Mo4 Mo3 34.00(8) 2_544 2_544 ?
O7 Mo4 O11 86.17(16) 2_544 . ?
O7 Mo4 O14 71.75(12) 2_544 . ?
O7 Mo4 O13 82.02(14) 2_544 . ?
O7 Mo4 O10 71.49(13) 2_544 . ?
O12 Mo4 Mo2 91.33(14) . . ?
O12 Mo4 Mo3 140.36(13) . 2_544 ?
O12 Mo4 O11 105.4(2) . . ?
O12 Mo4 O14 96.58(17) . . ?
O12 Mo4 O13 102.14(17) . . ?
O12 Mo4 O10 99.76(16) . . ?
O12 Mo4 O7 166.72(17) . 2_544 ?
Mo2 O14 Mo1 164.90(16) . . ?
Mo2 O14 Mo1 90.23(11) . 2_544 ?
Mo3 O14 Mo1 97.90(13) . 2_544 ?
Mo3 O14 Mo1 91.00(13) . . ?
Mo3 O14 Mo2 85.80(11) . . ?
Mo4 O14 Mo1 91.34(12) . . ?
Mo4 O14 Mo1 98.83(12) . 2_544 ?
Mo4 O14 Mo2 87.29(12) . . ?
Mo4 O14 Mo3 161.91(16) . . ?
C9 N4 H4 116.9(3) . . ?
C10 N4 H4 116.9(3) . . ?
C10 N4 C9 126.2(5) . . ?
C5 C4 C3 117.3(6) . . ?
C9 C4 C3 125.6(6) . . ?
C9 C4 C5 117.0(5) . . ?
Mo4 O13 Mo2 116.77(18) . . ?
C4 C5 N1 118.4(5) . . ?
C6 C5 N1 119.7(5) . . ?
C6 C5 C4 121.9(6) . . ?
Mo2 O8 Mo1 118.22(17) 2_544 . ?
H6 C6 C5 121.2(4) . . ?
C7 C6 C5 117.6(6) . . ?
C7 C6 H6 121.2(4) . . ?
H7 C7 C6 119.8(4) . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.8(4) . . ?
Mo3 O4 Mo2 118.40(18) . . ?
H8 C8 C7 118.7(4) . . ?
C9 C8 C7 122.6(6) . . ?
C9 C8 H8 118.7(4) . . ?
Mo3 O10 Mo1 110.30(16) 2_544 . ?
Mo4 O10 Mo1 108.27(16) . . ?
Mo4 O10 Mo3 105.06(14) . 2_544 ?
C4 C9 N4 118.4(6) . . ?
C8 C9 N4 120.8(6) . . ?
C8 C9 C4 120.5(6) . . ?
O1 C10 N4 122.8(5) . . ?
C11 C10 N4 116.9(5) . . ?
C11 C10 O1 120.3(5) . . ?
C10 O1 Zn1 110.7(3) . 2 ?
C10 C11 N3 116.4(5) . . ?
C12 C11 N3 109.7(5) . . ?
C12 C11 C10 133.9(6) . . ?
Mo3 O7 Mo1 109.64(17) . . ?
Mo4 O7 Mo1 108.92(15) 2_544 . ?
Mo4 O7 Mo3 103.42(14) 2_544 . ?
C11 C12 N2 105.5(5) . . ?
H12 C12 N2 127.2(3) . . ?
H12 C12 C11 127.2(4) . . ?
N3 C13 N2 111.1(5) . . ?
H13 C13 N2 124.5(3) . . ?
H13 C13 N3 124.5(3) . . ?


_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_4
_audit_block_doi                 10.5517/ccdc.csd.cc249jdd
_database_code_depnum_ccdc_archive 'CCDC 1975363'
loop_
_audit_author_name
_audit_author_address
URuu
;BoHai University
China
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-01-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H10 Cu Mo4 N4 O15'
_chemical_formula_sum            'C13 H10 Cu Mo4 N4 O15'
_chemical_formula_weight         909.55
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4178(12)
_cell_length_b                   11.4533(12)
_cell_length_c                   15.9736(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.774(2)
_cell_angle_gamma                90
_cell_volume                     2215.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2445
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    3.232
_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    2.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_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  0.0618
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.679
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      298
_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 0.998
_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_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3654
_reflns_number_total             5163
_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         0.937
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.993
_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)+(0.0411P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0951
_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:
 N3(H3), N2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13)
;
_atom_sites_solution_hydrogens   geom
_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
Mo1 Mo 0.43865(4) 0.43441(4) 0.39775(3) 0.01414(12) Uani 1 1 d . . . . .
Mo2 Mo 0.40040(4) 0.70781(5) 0.41917(3) 0.01581(13) Uani 1 1 d . . . . .
Mo3 Mo 0.32911(4) 0.37567(5) 0.55860(3) 0.01755(13) Uani 1 1 d . . . . .
Mo4 Mo 0.29197(4) 0.65556(5) 0.58154(4) 0.01908(13) Uani 1 1 d . . . . .
Cu1 Cu 0.54562(5) 1.01015(7) 0.42548(5) 0.02054(18) Uani 1 1 d . . . . .
O5 O 0.4242(3) 0.3148(3) 0.4832(2) 0.0158(9) Uani 1 1 d . . . . .
O1W O 0.5904(3) 0.9411(4) 0.5399(3) 0.0187(9) Uani 1 1 d . . . . .
O3 O 0.3599(3) 0.7678(4) 0.5189(3) 0.0208(9) Uani 1 1 d . . . . .
O4 O 0.3019(3) 0.5002(4) 0.6306(3) 0.0201(9) Uani 1 1 d . . . . .
O1 O 0.6976(3) 0.9945(4) 0.4039(3) 0.0194(9) Uani 1 1 d . . . . .
O6 O 0.4858(3) 0.5883(3) 0.3717(2) 0.0153(8) Uani 1 1 d . . . . .
O7 O 0.5290(3) 0.3545(4) 0.3498(3) 0.0183(9) Uani 1 1 d . . . . .
O8 O 0.3140(3) 0.4243(4) 0.3293(3) 0.0226(10) Uani 1 1 d . . . . .
O9 O 0.3935(3) 0.5391(3) 0.4961(2) 0.0161(9) Uani 1 1 d . . . . .
O2 O 0.4545(3) 0.8304(4) 0.3835(3) 0.0254(10) Uani 1 1 d . . . . .
O10 O 0.2762(3) 0.6889(4) 0.3511(3) 0.0268(10) Uani 1 1 d . . . . .
O13 O 0.3299(3) 0.2622(4) 0.6264(3) 0.0291(11) Uani 1 1 d . . . . .
O12 O 0.2560(4) 0.7350(4) 0.6596(3) 0.0323(11) Uani 1 1 d . . . . .
O11 O 0.1718(3) 0.6330(4) 0.5065(3) 0.0305(11) Uani 1 1 d . . . . .
N3 N 0.7942(4) 1.0033(5) 0.2994(3) 0.0200(11) Uani 1 1 d . . . . .
H3 H 0.790929 1.020721 0.246515 0.024 Uiso 1 1 calc R U . . .
O14 O 0.2053(3) 0.3669(4) 0.4884(3) 0.0322(12) Uani 1 1 d . . . . .
N1 N 0.5085(4) 1.0511(5) 0.3038(3) 0.0216(12) Uani 1 1 d . . . . .
N4 N 1.1858(4) 1.0764(5) 0.3912(3) 0.0249(12) Uani 1 1 d . . . . .
N2 N 0.4519(4) 1.0684(5) 0.1657(3) 0.0312(14) Uani 1 1 d . . . . .
H2 H 0.408015 1.079357 0.116539 0.037 Uiso 1 1 calc R U . . .
C1 C 0.8984(5) 0.9716(6) 0.3502(4) 0.0205(13) Uani 1 1 d . . . . .
C2 C 0.7014(4) 1.0084(5) 0.3269(4) 0.0166(12) Uani 1 1 d . . . . .
C3 C 0.9896(5) 1.0452(5) 0.3493(4) 0.0195(13) Uani 1 1 d . . . . .
C4 C 0.9111(5) 0.8709(6) 0.3973(4) 0.0263(15) Uani 1 1 d . . . . .
H4 H 0.850135 0.824498 0.399171 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5971(4) 1.0355(6) 0.2658(4) 0.0194(13) Uani 1 1 d . . . . .
C6 C 1.0952(5) 1.0068(5) 0.3929(4) 0.0217(14) Uani 1 1 d . . . . .
C7 C 1.1752(5) 1.1771(6) 0.3529(4) 0.0285(16) Uani 1 1 d . . . . .
H7 H 1.238442 1.220787 0.353138 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9807(5) 1.1560(6) 0.3097(4) 0.0230(14) Uani 1 1 d . . . . .
H8 H 0.911787 1.184282 0.282245 0.028 Uiso 1 1 calc R U . . .
C9 C 1.0174(5) 0.8378(6) 0.4433(5) 0.0310(16) Uani 1 1 d . . . . .
H9 H 1.025403 0.770531 0.476696 0.037 Uiso 1 1 calc R U . . .
C10 C 1.1079(5) 0.9019(6) 0.4397(4) 0.0271(15) Uani 1 1 d . . . . .
H10 H 1.177753 0.876717 0.467962 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0739(5) 1.2224(6) 0.3116(4) 0.0280(15) Uani 1 1 d . . . . .
H11 H 1.068872 1.295630 0.285788 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5614(5) 1.0455(6) 0.1790(4) 0.0285(16) Uani 1 1 d . . . . .
H12 H 0.603335 1.038079 0.137676 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4232(5) 1.0713(6) 0.2414(4) 0.0299(16) Uani 1 1 d . . . . .
H13 H 0.352184 1.085780 0.248691 0.036 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 O5 1.970(4) . ?
Mo1 O6 1.931(4) . ?
Mo1 O7 1.750(4) . ?
Mo1 O8 1.690(4) . ?
Mo1 O9 2.147(4) . ?
Mo1 O9 2.398(4) 3_666 ?
Mo2 O5 2.396(4) 3_666 ?
Mo2 O3 1.902(4) . ?
Mo2 O6 1.983(4) . ?
Mo2 O9 2.302(4) . ?
Mo2 O2 1.708(4) . ?
Mo2 O10 1.693(4) . ?
Mo3 O5 1.990(4) . ?
Mo3 O4 1.909(4) . ?
Mo3 O6 2.358(4) 3_666 ?
Mo3 O9 2.343(4) . ?
Mo3 O13 1.691(4) . ?
Mo3 O14 1.694(4) . ?
Mo4 O3 1.934(4) . ?
Mo4 O4 1.937(4) . ?
Mo4 O7 2.254(4) 3_666 ?
Mo4 O9 2.448(4) . ?
Mo4 O12 1.682(4) . ?
Mo4 O11 1.714(4) . ?
Cu1 O1W 1.971(4) 3_676 ?
Cu1 O1W 1.955(4) . ?
Cu1 O1 2.001(4) . ?
Cu1 O2 2.373(4) . ?
Cu1 N1 1.953(5) . ?
O1 C2 1.252(7) . ?
N3 H3 0.8600 . ?
N3 C1 1.415(7) . ?
N3 C2 1.322(7) . ?
N1 C5 1.380(7) . ?
N1 C13 1.305(7) . ?
N4 C6 1.384(7) . ?
N4 C7 1.299(8) . ?
N2 H2 0.8600 . ?
N2 C12 1.355(7) . ?
N2 C13 1.334(8) . ?
C1 C3 1.414(8) . ?
C1 C4 1.368(9) . ?
C2 C5 1.472(8) . ?
C3 C6 1.412(8) . ?
C3 C8 1.410(8) . ?
C4 H4 0.9300 . ?
C4 C9 1.413(8) . ?
C5 C12 1.365(8) . ?
C6 C10 1.406(9) . ?
C7 H7 0.9300 . ?
C7 C11 1.385(9) . ?
C8 H8 0.9300 . ?
C8 C11 1.380(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.354(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 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
O5 Mo1 O9 78.61(15) . . ?
O5 Mo1 O9 78.24(14) . 3_666 ?
O6 Mo1 O5 149.59(16) . . ?
O6 Mo1 O9 77.84(15) . . ?
O6 Mo1 O9 77.25(15) . 3_666 ?
O7 Mo1 O5 96.01(17) . . ?
O7 Mo1 O6 97.39(17) . . ?
O7 Mo1 O9 80.46(15) . 3_666 ?
O7 Mo1 O9 155.32(16) . . ?
O8 Mo1 O5 100.96(18) . . ?
O8 Mo1 O6 101.59(18) . . ?
O8 Mo1 O7 105.39(19) . . ?
O8 Mo1 O9 174.15(17) . 3_666 ?
O8 Mo1 O9 99.29(17) . . ?
O9 Mo1 O9 74.86(15) . 3_666 ?
O3 Mo2 O5 82.22(15) . 3_666 ?
O3 Mo2 O6 146.41(17) . . ?
O3 Mo2 O9 78.93(16) . . ?
O6 Mo2 O5 71.83(14) . 3_666 ?
O6 Mo2 O9 73.21(15) . . ?
O9 Mo2 O5 72.39(13) . 3_666 ?
O2 Mo2 O5 86.45(17) . 3_666 ?
O2 Mo2 O3 100.30(19) . . ?
O2 Mo2 O6 99.02(18) . . ?
O2 Mo2 O9 158.77(17) . . ?
O10 Mo2 O5 166.42(18) . 3_666 ?
O10 Mo2 O3 102.26(19) . . ?
O10 Mo2 O6 98.86(18) . . ?
O10 Mo2 O9 95.70(18) . . ?
O10 Mo2 O2 105.1(2) . . ?
O5 Mo3 O6 72.56(14) . 3_666 ?
O5 Mo3 O9 73.61(15) . . ?
O4 Mo3 O5 146.54(16) . . ?
O4 Mo3 O6 82.43(15) . 3_666 ?
O4 Mo3 O9 77.44(15) . . ?
O9 Mo3 O6 70.90(13) . 3_666 ?
O13 Mo3 O5 101.46(19) . . ?
O13 Mo3 O4 99.5(2) . . ?
O13 Mo3 O6 87.99(17) . 3_666 ?
O13 Mo3 O9 158.88(17) . . ?
O13 Mo3 O14 104.7(2) . . ?
O14 Mo3 O5 98.75(19) . . ?
O14 Mo3 O4 100.8(2) . . ?
O14 Mo3 O6 165.99(19) . 3_666 ?
O14 Mo3 O9 96.34(19) . . ?
O3 Mo4 O4 145.50(16) . . ?
O3 Mo4 O7 77.85(16) . 3_666 ?
O3 Mo4 O9 74.72(15) . . ?
O4 Mo4 O7 77.80(15) . 3_666 ?
O4 Mo4 O9 74.37(15) . . ?
O7 Mo4 O9 70.69(13) 3_666 . ?
O12 Mo4 O3 104.0(2) . . ?
O12 Mo4 O4 101.5(2) . . ?
O12 Mo4 O7 93.55(19) . 3_666 ?
O12 Mo4 O9 164.18(18) . . ?
O12 Mo4 O11 105.5(2) . . ?
O11 Mo4 O3 98.66(19) . . ?
O11 Mo4 O4 96.43(19) . . ?
O11 Mo4 O7 160.89(19) . 3_666 ?
O11 Mo4 O9 90.23(18) . . ?
O1W Cu1 O1W 86.34(17) . 3_676 ?
O1W Cu1 O1 92.32(16) . . ?
O1W Cu1 O1 166.83(17) 3_676 . ?
O1W Cu1 O2 86.58(16) 3_676 . ?
O1W Cu1 O2 86.13(16) . . ?
O1 Cu1 O2 106.42(16) . . ?
N1 Cu1 O1W 100.56(18) . 3_676 ?
N1 Cu1 O1W 169.4(2) . . ?
N1 Cu1 O1 82.78(18) . . ?
N1 Cu1 O2 86.24(19) . . ?
Mo1 O5 Mo2 108.51(16) . 3_666 ?
Mo1 O5 Mo3 109.46(18) . . ?
Mo3 O5 Mo2 102.69(16) . 3_666 ?
Cu1 O1W Cu1 93.66(16) . 3_676 ?
Mo2 O3 Mo4 114.8(2) . . ?
Mo3 O4 Mo4 116.5(2) . . ?
C2 O1 Cu1 113.5(3) . . ?
Mo1 O6 Mo2 109.51(18) . . ?
Mo1 O6 Mo3 111.60(17) . 3_666 ?
Mo2 O6 Mo3 104.26(16) . 3_666 ?
Mo1 O7 Mo4 118.2(2) . 3_666 ?
Mo1 O9 Mo1 105.14(15) . 3_666 ?
Mo1 O9 Mo2 91.79(14) . . ?
Mo1 O9 Mo3 91.99(14) . . ?
Mo1 O9 Mo4 90.64(13) 3_666 . ?
Mo1 O9 Mo4 164.22(18) . . ?
Mo2 O9 Mo1 98.16(14) . 3_666 ?
Mo2 O9 Mo3 162.64(18) . . ?
Mo2 O9 Mo4 85.68(13) . . ?
Mo3 O9 Mo1 97.19(14) . 3_666 ?
Mo3 O9 Mo4 86.09(12) . . ?
Mo2 O2 Cu1 144.8(2) . . ?
C1 N3 H3 117.4 . . ?
C2 N3 H3 117.4 . . ?
C2 N3 C1 125.1(5) . . ?
C5 N1 Cu1 111.8(4) . . ?
C13 N1 Cu1 140.9(4) . . ?
C13 N1 C5 106.1(5) . . ?
C7 N4 C6 121.5(5) . . ?
C12 N2 H2 125.6 . . ?
C13 N2 H2 125.6 . . ?
C13 N2 C12 108.8(5) . . ?
C3 C1 N3 118.3(6) . . ?
C4 C1 N3 120.8(5) . . ?
C4 C1 C3 120.9(5) . . ?
O1 C2 N3 123.0(5) . . ?
O1 C2 C5 117.4(5) . . ?
N3 C2 C5 119.6(5) . . ?
C6 C3 C1 117.9(6) . . ?
C8 C3 C1 123.9(5) . . ?
C8 C3 C6 118.2(5) . . ?
C1 C4 H4 120.3 . . ?
C1 C4 C9 119.5(6) . . ?
C9 C4 H4 120.3 . . ?
N1 C5 C2 113.9(5) . . ?
C12 C5 N1 109.0(5) . . ?
C12 C5 C2 137.0(5) . . ?
N4 C6 C3 118.8(6) . . ?
N4 C6 C10 120.4(5) . . ?
C10 C6 C3 120.8(5) . . ?
N4 C7 H7 118.5 . . ?
N4 C7 C11 122.9(6) . . ?
C11 C7 H7 118.5 . . ?
C3 C8 H8 119.8 . . ?
C11 C8 C3 120.3(6) . . ?
C11 C8 H8 119.8 . . ?
C4 C9 H9 119.3 . . ?
C10 C9 C4 121.5(6) . . ?
C10 C9 H9 119.3 . . ?
C6 C10 H10 120.4 . . ?
C9 C10 C6 119.2(6) . . ?
C9 C10 H10 120.4 . . ?
C7 C11 H11 120.9 . . ?
C8 C11 C7 118.2(6) . . ?
C8 C11 H11 120.9 . . ?
N2 C12 C5 105.3(6) . . ?
N2 C12 H12 127.3 . . ?
C5 C12 H12 127.3 . . ?
N1 C13 N2 110.8(5) . . ?
N1 C13 H13 124.6 . . ?
N2 C13 H13 124.6 . . ?

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
Cu1 O1 C2 N3 178.9(4) . . . . ?
Cu1 O1 C2 C5 1.1(7) . . . . ?
Cu1 N1 C5 C2 -8.2(7) . . . . ?
Cu1 N1 C5 C12 169.5(5) . . . . ?
Cu1 N1 C13 N2 -165.0(6) . . . . ?
O5 Mo1 O7 Mo4 -77.4(2) . . . 3_666 ?
O5 Mo2 O2 Cu1 -52.9(4) 3_666 . . . ?
O3 Mo2 O2 Cu1 28.6(4) . . . . ?
O1 C2 C5 N1 4.8(8) . . . . ?
O1 C2 C5 C12 -171.9(8) . . . . ?
O6 Mo1 O7 Mo4 75.2(2) . . . 3_666 ?
O6 Mo2 O2 Cu1 -123.8(4) . . . . ?
O8 Mo1 O7 Mo4 179.5(2) . . . 3_666 ?
O9 Mo1 O7 Mo4 -1.7(5) . . . 3_666 ?
O9 Mo1 O7 Mo4 -0.44(19) 3_666 . . 3_666 ?
O9 Mo2 O2 Cu1 -57.4(7) . . . . ?
O10 Mo2 O2 Cu1 134.4(4) . . . . ?
N3 C1 C3 C6 -173.5(5) . . . . ?
N3 C1 C3 C8 8.4(9) . . . . ?
N3 C1 C4 C9 176.1(6) . . . . ?
N3 C2 C5 N1 -173.1(5) . . . . ?
N3 C2 C5 C12 10.2(12) . . . . ?
N1 C5 C12 N2 0.7(8) . . . . ?
N4 C6 C10 C9 177.3(6) . . . . ?
N4 C7 C11 C8 -1.5(10) . . . . ?
C1 N3 C2 O1 6.1(9) . . . . ?
C1 N3 C2 C5 -176.1(6) . . . . ?
C1 C3 C6 N4 178.6(6) . . . . ?
C1 C3 C6 C10 -3.6(9) . . . . ?
C1 C3 C8 C11 -179.8(6) . . . . ?
C1 C4 C9 C10 -2.0(11) . . . . ?
C2 N3 C1 C3 -130.0(6) . . . . ?
C2 N3 C1 C4 51.5(9) . . . . ?
C2 C5 C12 N2 177.6(7) . . . . ?
C3 C1 C4 C9 -2.4(10) . . . . ?
C3 C6 C10 C9 -0.5(10) . . . . ?
C3 C8 C11 C7 0.2(10) . . . . ?
C4 C1 C3 C6 5.1(9) . . . . ?
C4 C1 C3 C8 -173.0(6) . . . . ?
C4 C9 C10 C6 3.4(11) . . . . ?
C5 N1 C13 N2 0.6(8) . . . . ?
C6 N4 C7 C11 0.3(10) . . . . ?
C6 C3 C8 C11 2.1(9) . . . . ?
C7 N4 C6 C3 2.1(9) . . . . ?
C7 N4 C6 C10 -175.7(6) . . . . ?
C8 C3 C6 N4 -3.2(9) . . . . ?
C8 C3 C6 C10 174.6(6) . . . . ?
C12 N2 C13 N1 -0.2(9) . . . . ?
C13 N1 C5 C2 -178.5(6) . . . . ?
C13 N1 C5 C12 -0.8(7) . . . . ?
C13 N2 C12 C5 -0.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

