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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2237491'
loop_
_audit_author_name
_audit_author_address
'junjun lu'
;BoHai University
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H18 Cr Cu4 Mo6 N14 O30, 2(H2 O)'
_chemical_formula_sum            'C12 H22 Cr Cu4 Mo6 N14 O32'
_chemical_formula_weight         1756.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   10.8674(7)
_cell_length_b                   13.4431(8)
_cell_length_c                   17.3938(11)
_cell_angle_alpha                87.805(2)
_cell_angle_beta                 78.1090(10)
_cell_angle_gamma                73.8390(10)
_cell_volume                     2387.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1837
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15660
_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         26.496
_diffrn_reflns_theta_min         1.197
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5985
_reflns_number_total             9881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.242
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.019
_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)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H3WB-H5WA_$1
 2.4 with sigma of 0.02
 H4WA-H22
 2.2 with sigma of 0.02
 H5WA-H14
 2.2 with sigma of 0.02
 H5WB-H14
 2.2 with sigma of 0.02
 H4WB-H22
 2.2 with sigma of 0.02
 Cu3-H2WA \\sim Cu3-H2WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N10) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N6) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.04
Uanis(N7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C10) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Free rotating group:
 O2W(H2WA,H2WB), O5W(H5WA,H5WB), O4W(H4WA,H4WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
4.c Ternary CH refined with riding coordinates:
 O27(H27), O16(H16), O22(H22), O26(H26), O14(H14), O25(H25)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C6(H6), C5(H5), C12(H12), C9(H9)
;
_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
Mo01 Mo 0.80818(6) 0.19172(6) 0.13967(4) 0.01868(18) Uani 1 1 d . . . . .
Mo02 Mo 1.27333(7) 0.22716(6) 0.32653(4) 0.02006(18) Uani 1 1 d . . . . .
Mo03 Mo 1.19292(6) 0.00431(6) 0.32602(4) 0.01878(18) Uani 1 1 d . . . . .
Mo04 Mo 0.87997(7) 0.41680(5) 0.14891(4) 0.01839(18) Uani 1 1 d . . . . .
Mo05 Mo 1.10252(7) 0.43677(6) 0.24775(4) 0.02040(18) Uani 1 1 d . . . . .
Mo06 Mo 0.97019(6) -0.01495(5) 0.22526(4) 0.01731(17) Uani 1 1 d . . . . .
Cu3 Cu 0.88502(8) 0.78595(8) 0.38074(6) 0.0175(2) Uani 1 1 d D . . . .
Cu4 Cu 0.07317(8) 0.70624(9) 0.16264(6) 0.0216(3) Uani 1 1 d . . . . .
Cu2 Cu 0.44654(9) 0.69340(9) 0.37194(7) 0.0288(3) Uani 1 1 d . . . . .
Cu1 Cu 0.56460(9) 0.62740(9) 0.19892(6) 0.0265(3) Uani 1 1 d . . . . .
Cr Cr 1.03941(11) 0.20968(10) 0.23433(8) 0.0141(3) Uani 1 1 d . . . . .
O27 O 0.8576(4) 0.2848(4) 0.2315(3) 0.0156(12) Uani 1 1 d . . . . .
H27 H 0.795262 0.302018 0.281721 0.023 Uiso 1 1 calc R U . . .
O16 O 1.2212(4) 0.1331(4) 0.2388(3) 0.0184(13) Uani 1 1 d . . . . .
H16 H 1.283602 0.112842 0.188899 0.028 Uiso 1 1 calc R U . . .
O22 O 1.0200(4) 0.1197(4) 0.1534(3) 0.0161(12) Uani 1 1 d . . . . .
H22 H 1.088519 0.103339 0.105660 0.024 Uiso 1 1 calc DR U . . .
O26 O 0.9911(5) 0.1058(4) 0.3076(3) 0.0153(12) Uani 1 1 d . . . . .
H26 H 0.921470 0.129624 0.354035 0.023 Uiso 1 1 calc R U . . .
O21 O 0.8102(5) 0.0879(4) 0.2174(3) 0.0193(13) Uani 1 1 d . . . . .
O14 O 1.0583(4) 0.2984(4) 0.3162(3) 0.0170(13) Uani 1 1 d . . . . .
H14 H 0.991227 0.312017 0.364726 0.025 Uiso 1 1 calc DR U . . .
O25 O 1.0825(4) 0.3182(4) 0.1624(3) 0.0171(13) Uani 1 1 d . . . . .
H25 H 1.150812 0.297085 0.114946 0.026 Uiso 1 1 calc R U . . .
O10 O 1.2668(5) 0.3329(4) 0.2470(3) 0.0206(13) Uani 1 1 d . . . . .
O18 O 1.1492(5) -0.0504(4) 0.2365(3) 0.0209(14) Uani 1 1 d . . . . .
O5 O 0.8826(5) 0.3007(4) 0.0872(3) 0.0192(13) Uani 1 1 d . . . . .
O2 O 0.7151(5) 0.4798(4) 0.1679(3) 0.0242(14) Uani 1 1 d . . . . .
O2W O 0.9272(5) 0.8493(5) 0.4667(4) 0.0296(16) Uani 1 1 d G . . . .
H2WA H 0.877047 0.854853 0.511824 0.044 Uiso 1 1 d DG U . . .
H2WB H 0.942174 0.908055 0.459469 0.044 Uiso 1 1 d DG U . . .
O7 O 0.9207(5) 0.4682(4) 0.2400(3) 0.0227(14) Uani 1 1 d . . . . .
O13 O 1.1999(5) 0.1228(4) 0.3842(3) 0.0240(14) Uani 1 1 d . . . . .
O1W O 0.0259(5) 0.6795(5) 0.0643(3) 0.0275(15) Uani 1 1 d . . . . .
H1WA H 0.072155 0.702678 0.026148 0.041 Uiso 1 1 d R U . . .
H1WB H 0.047966 0.614425 0.055554 0.041 Uiso 1 1 d R U . . .
O4 O 0.6963(5) 0.8385(4) 0.4315(3) 0.0231(13) Uani 1 1 d . U . . .
O1 O 0.5357(5) 0.5776(4) 0.3033(3) 0.0225(14) Uani 1 1 d . . . . .
O17 O 1.1127(5) -0.0501(4) 0.4043(3) 0.0271(14) Uani 1 1 d . . . . .
O23 O 0.6478(5) 0.2600(4) 0.1640(3) 0.0264(14) Uani 1 1 d . . . . .
N13 N 0.8890(5) 0.7116(5) 0.2195(4) 0.0129(14) Uani 1 1 d . . . . .
O3 O 0.2435(5) 0.7103(4) 0.1008(3) 0.0295(15) Uani 1 1 d . U . . .
O8 O 1.1552(5) 0.5138(4) 0.1749(4) 0.0311(16) Uani 1 1 d . . . . .
O6 O 0.9504(5) 0.4841(4) 0.0776(3) 0.0296(15) Uani 1 1 d . . . . .
N3 N 0.3725(6) 0.6806(5) 0.1944(4) 0.0204(16) Uani 1 1 d . . . . .
O19 O 0.9040(5) -0.0757(4) 0.3050(3) 0.0246(14) Uani 1 1 d . . . . .
N9 N 0.0794(6) 0.7305(5) 0.3328(4) 0.0170(15) Uani 1 1 d . . . . .
O12 O 1.4341(5) 0.1628(5) 0.2992(4) 0.0366(17) Uani 1 1 d . . . . .
O15 O 1.3530(5) -0.0662(4) 0.3115(4) 0.0303(16) Uani 1 1 d . . . . .
O11 O 1.2612(6) 0.3005(5) 0.4071(4) 0.0359(16) Uani 1 1 d . . . . .
N8 N 0.1416(5) 0.7147(5) 0.2570(4) 0.0134(15) Uani 1 1 d . . . . .
O20 O 0.9934(5) -0.0959(4) 0.1469(4) 0.0292(15) Uani 1 1 d . . . . .
N1 N 0.6990(5) 0.6928(5) 0.2286(4) 0.0177(16) Uani 1 1 d . . . . .
N5 N 0.3839(6) 0.7945(5) 0.4617(4) 0.0205(16) Uani 1 1 d . . . . .
N7 N 0.8303(6) 0.7334(5) 0.2952(4) 0.0187(16) Uani 1 1 d . U . . .
O9 O 1.0824(5) 0.5018(4) 0.3332(4) 0.0321(16) Uani 1 1 d . . . . .
N12 N 0.8138(6) 0.6861(5) 0.1797(4) 0.0192(16) Uani 1 1 d . . . . .
O24 O 0.8260(5) 0.1224(5) 0.0568(3) 0.0336(16) Uani 1 1 d . . . . .
N6 N 0.6074(6) 0.7419(5) 0.3630(4) 0.0189(15) Uani 1 1 d . U . . .
N2 N 0.5830(6) 0.6635(5) 0.0867(4) 0.0218(17) Uani 1 1 d . . . . .
N10 N 0.1641(6) 0.7211(5) 0.3779(4) 0.0161(15) Uani 1 1 d . U . . .
N4 N 0.2831(6) 0.7023(5) 0.3330(4) 0.0195(16) Uani 1 1 d . . . . .
N14 N 0.6977(6) 0.6859(6) -0.0409(4) 0.035(2) Uani 1 1 d . . . . .
N11 N 0.2419(6) 0.8706(6) 0.5787(4) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.4781(7) 0.8320(6) 0.4791(5) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.2678(7) 0.6970(6) 0.2595(5) 0.0154(18) Uani 1 1 d . . . . .
C2 C 0.6079(7) 0.8020(6) 0.4204(5) 0.0182(19) Uani 1 1 d . . . . .
C8 C 0.3501(8) 0.6915(7) 0.1240(5) 0.028(2) Uani 1 1 d . U . . .
O3W O 0.8913(7) 0.6315(5) 0.4483(4) 0.066(2) Uani 1 1 d . . . . .
H3WA H 0.823932 0.640402 0.487396 0.099 Uiso 1 1 d R U . . .
H3WB H 0.958026 0.614436 0.471558 0.099 Uiso 1 1 d DR U . . .
C1 C 0.7108(7) 0.7224(6) 0.2989(5) 0.0190(19) Uani 1 1 d . . . . .
C4 C 0.4568(8) 0.8882(7) 0.5466(5) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.521564 0.913669 0.559335 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6901(8) 0.6643(7) 0.0337(5) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.768219 0.647632 0.051512 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4709(8) 0.6849(7) 0.0618(6) 0.031(2) Uani 1 1 d . U . . .
C6 C 0.2682(7) 0.8157(7) 0.5123(5) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.202605 0.790651 0.500271 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3359(8) 0.9055(7) 0.5946(6) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.319229 0.943770 0.640903 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5828(10) 0.7086(8) -0.0653(7) 0.059(3) Uani 1 1 d . U . . .
H12 H 0.581757 0.726240 -0.117452 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4670(10) 0.7064(10) -0.0152(7) 0.072(4) Uani 1 1 d . U . . .
H9 H 0.389306 0.719022 -0.033290 0.087 Uiso 1 1 calc R U . . .
O5W O 0.9024(7) 0.3666(7) 0.4559(5) 0.078(3) Uani 1 1 d G . . . .
H5WA H 0.873237 0.431984 0.452978 0.116 Uiso 1 1 d DG U . . .
H5WB H 0.824233 0.362332 0.463147 0.116 Uiso 1 1 d DG U . . .
O4W O 1.1448(8) 0.0927(7) -0.0017(5) 0.087(3) Uani 1 1 d G . . . .
H4WA H 1.227207 0.067345 -0.007709 0.131 Uiso 1 1 d DG U . . .
H4WB H 1.117718 0.043429 -0.014518 0.131 Uiso 1 1 d DG U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O27 2.299(5) . ?
Mo01 O22 2.294(5) . ?
Mo01 O21 1.905(5) . ?
Mo01 O5 1.972(5) . ?
Mo01 O23 1.701(5) . ?
Mo01 O24 1.695(6) . ?
Mo02 O16 2.270(5) . ?
Mo02 O14 2.307(5) . ?
Mo02 O10 1.942(6) . ?
Mo02 O13 1.948(6) . ?
Mo02 O12 1.695(5) . ?
Mo02 O11 1.706(6) . ?
Mo03 O16 2.301(5) . ?
Mo03 O26 2.316(5) . ?
Mo03 O18 1.943(5) . ?
Mo03 O13 1.947(5) . ?
Mo03 O17 1.714(5) . ?
Mo03 O15 1.706(5) . ?
Mo04 O27 2.274(5) . ?
Mo04 O25 2.285(5) . ?
Mo04 O5 1.917(5) . ?
Mo04 O2 1.723(5) . ?
Mo04 O7 1.931(6) . ?
Mo04 O6 1.689(6) . ?
Mo05 O14 2.281(5) . ?
Mo05 O25 2.303(5) . ?
Mo05 O10 1.934(5) . ?
Mo05 O7 1.934(5) . ?
Mo05 O8 1.714(6) . ?
Mo05 O9 1.697(6) . ?
Mo06 O22 2.285(5) . ?
Mo06 O26 2.292(5) . ?
Mo06 O21 1.923(5) . ?
Mo06 O18 1.920(5) . ?
Mo06 O19 1.714(6) . ?
Mo06 O20 1.711(6) . ?
Cu3 O2W 1.941(6) . ?
Cu3 O4 1.995(5) . ?
Cu3 O19 2.269(6) 1_565 ?
Cu3 N9 2.040(6) 1_655 ?
Cu3 N7 1.936(6) . ?
Cu3 O3W 2.337(7) . ?
Cu4 O1W 1.957(6) . ?
Cu4 N13 2.024(6) 1_455 ?
Cu4 O3 1.954(5) . ?
Cu4 N8 1.956(6) . ?
Cu2 O1 1.901(5) . ?
Cu2 N5 1.989(6) . ?
Cu2 N6 2.005(6) . ?
Cu2 N4 2.000(6) . ?
Cu1 O2 2.195(5) . ?
Cu1 O1 1.906(6) . ?
Cu1 N3 2.027(6) . ?
Cu1 N1 2.057(6) . ?
Cu1 N2 1.976(7) . ?
Cr O27 1.963(5) . ?
Cr O16 1.973(5) . ?
Cr O22 1.971(5) . ?
Cr O26 1.961(5) . ?
Cr O14 1.970(5) . ?
Cr O25 1.978(5) . ?
O27 H27 0.9800 . ?
O16 H16 0.9800 . ?
O22 H22 0.9800 . ?
O26 H26 0.9800 . ?
O14 H14 0.9800 . ?
O25 H25 0.9800 . ?
O2W H2WA 0.8503 . ?
O2W H2WB 0.8499 . ?
O1W H1WA 0.8516 . ?
O1W H1WB 0.8511 . ?
O4 C2 1.244(8) . ?
N13 N7 1.344(8) . ?
N13 N12 1.293(8) . ?
O3 C8 1.261(9) . ?
N3 C7 1.404(9) . ?
N3 C8 1.293(10) . ?
N9 N8 1.346(8) . ?
N9 N10 1.305(8) . ?
N8 C7 1.335(8) . ?
N1 N12 1.340(8) . ?
N1 C1 1.342(9) . ?
N5 C3 1.349(9) . ?
N5 C6 1.342(9) . ?
N7 C1 1.336(9) . ?
N6 C2 1.310(9) . ?
N6 C1 1.384(9) . ?
N2 C11 1.331(9) . ?
N2 C10 1.329(10) . ?
N10 N4 1.328(8) . ?
N4 C7 1.331(10) . ?
N14 C11 1.308(11) . ?
N14 C12 1.353(12) . ?
N11 C6 1.332(10) . ?
N11 C5 1.316(10) . ?
C3 C2 1.522(10) . ?
C3 C4 1.365(10) . ?
C8 C10 1.503(11) . ?
O3W H3WA 0.8749 . ?
O3W H3WB 0.8743 . ?
C4 H4 0.9300 . ?
C4 C5 1.369(10) . ?
C11 H11 0.9300 . ?
C10 C9 1.367(14) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C12 C9 1.383(13) . ?
C9 H9 0.9300 . ?
O5W H5WA 0.8503 . ?
O5W H5WB 0.8509 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8497 . ?

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
O22 Mo01 O27 70.06(17) . . ?
O21 Mo01 O27 85.3(2) . . ?
O21 Mo01 O22 71.25(19) . . ?
O21 Mo01 O5 149.0(2) . . ?
O5 Mo01 O27 70.3(2) . . ?
O5 Mo01 O22 82.37(19) . . ?
O23 Mo01 O27 90.5(2) . . ?
O23 Mo01 O22 158.6(2) . . ?
O23 Mo01 O21 99.3(2) . . ?
O23 Mo01 O5 99.7(2) . . ?
O24 Mo01 O27 159.9(2) . . ?
O24 Mo01 O22 94.1(2) . . ?
O24 Mo01 O21 101.6(3) . . ?
O24 Mo01 O5 96.0(3) . . ?
O24 Mo01 O23 106.8(3) . . ?
O16 Mo02 O14 70.29(17) . . ?
O10 Mo02 O16 85.8(2) . . ?
O10 Mo02 O14 71.26(19) . . ?
O10 Mo02 O13 149.8(2) . . ?
O13 Mo02 O16 72.0(2) . . ?
O13 Mo02 O14 81.9(2) . . ?
O12 Mo02 O16 91.0(2) . . ?
O12 Mo02 O14 158.7(3) . . ?
O12 Mo02 O10 98.0(3) . . ?
O12 Mo02 O13 102.5(3) . . ?
O12 Mo02 O11 105.7(3) . . ?
O11 Mo02 O16 161.3(2) . . ?
O11 Mo02 O14 94.4(2) . . ?
O11 Mo02 O10 99.7(3) . . ?
O11 Mo02 O13 95.8(3) . . ?
O16 Mo03 O26 70.28(17) . . ?
O18 Mo03 O16 81.8(2) . . ?
O18 Mo03 O26 70.95(19) . . ?
O18 Mo03 O13 149.4(2) . . ?
O13 Mo03 O16 71.3(2) . . ?
O13 Mo03 O26 86.1(2) . . ?
O17 Mo03 O16 155.6(2) . . ?
O17 Mo03 O26 88.3(2) . . ?
O17 Mo03 O18 102.9(2) . . ?
O17 Mo03 O13 96.2(2) . . ?
O15 Mo03 O16 97.1(2) . . ?
O15 Mo03 O26 163.7(2) . . ?
O15 Mo03 O18 97.6(2) . . ?
O15 Mo03 O13 100.0(2) . . ?
O15 Mo03 O17 105.9(3) . . ?
O27 Mo04 O25 70.82(17) . . ?
O5 Mo04 O27 71.8(2) . . ?
O5 Mo04 O25 83.84(19) . . ?
O5 Mo04 O7 148.7(2) . . ?
O2 Mo04 O27 94.2(2) . . ?
O2 Mo04 O25 162.5(2) . . ?
O2 Mo04 O5 100.4(2) . . ?
O2 Mo04 O7 97.3(2) . . ?
O7 Mo04 O27 81.3(2) . . ?
O7 Mo04 O25 72.1(2) . . ?
O6 Mo04 O27 159.2(2) . . ?
O6 Mo04 O25 89.8(2) . . ?
O6 Mo04 O5 99.3(2) . . ?
O6 Mo04 O2 106.0(3) . . ?
O6 Mo04 O7 100.3(3) . . ?
O14 Mo05 O25 70.50(18) . . ?
O10 Mo05 O14 71.99(19) . . ?
O10 Mo05 O25 81.15(19) . . ?
O7 Mo05 O14 83.1(2) . . ?
O7 Mo05 O25 71.64(19) . . ?
O7 Mo05 O10 148.0(2) . . ?
O8 Mo05 O14 163.2(2) . . ?
O8 Mo05 O25 94.5(2) . . ?
O8 Mo05 O10 98.9(2) . . ?
O8 Mo05 O7 99.6(3) . . ?
O9 Mo05 O14 90.3(2) . . ?
O9 Mo05 O25 159.0(2) . . ?
O9 Mo05 O10 101.3(3) . . ?
O9 Mo05 O7 98.5(2) . . ?
O9 Mo05 O8 105.6(3) . . ?
O22 Mo06 O26 70.47(18) . . ?
O21 Mo06 O22 71.14(19) . . ?
O21 Mo06 O26 83.4(2) . . ?
O18 Mo06 O22 84.6(2) . . ?
O18 Mo06 O26 71.89(19) . . ?
O18 Mo06 O21 150.1(2) . . ?
O19 Mo06 O22 157.2(2) . . ?
O19 Mo06 O26 89.8(2) . . ?
O19 Mo06 O21 96.1(2) . . ?
O19 Mo06 O18 100.3(2) . . ?
O20 Mo06 O22 96.2(2) . . ?
O20 Mo06 O26 163.0(2) . . ?
O20 Mo06 O21 102.6(2) . . ?
O20 Mo06 O18 97.0(2) . . ?
O20 Mo06 O19 105.1(3) . . ?
O2W Cu3 O4 88.4(2) . . ?
O2W Cu3 O19 90.1(2) . 1_565 ?
O2W Cu3 N9 90.1(2) . 1_655 ?
O2W Cu3 O3W 92.2(3) . . ?
O4 Cu3 O19 98.5(2) . 1_565 ?
O4 Cu3 N9 177.9(3) . 1_655 ?
O4 Cu3 O3W 88.7(2) . . ?
O19 Cu3 O3W 172.5(2) 1_565 . ?
N9 Cu3 O19 83.0(2) 1_655 1_565 ?
N9 Cu3 O3W 89.9(3) 1_655 . ?
N7 Cu3 O2W 175.0(3) . . ?
N7 Cu3 O4 87.8(2) . . ?
N7 Cu3 O19 87.3(2) . 1_565 ?
N7 Cu3 N9 93.8(2) . 1_655 ?
N7 Cu3 O3W 90.9(3) . . ?
O1W Cu4 N13 88.8(2) . 1_455 ?
O3 Cu4 O1W 87.8(2) . . ?
O3 Cu4 N13 174.6(3) . 1_455 ?
O3 Cu4 N8 87.8(2) . . ?
N8 Cu4 O1W 171.7(2) . . ?
N8 Cu4 N13 96.1(2) . 1_455 ?
O1 Cu2 N5 165.1(3) . . ?
O1 Cu2 N6 93.0(2) . . ?
O1 Cu2 N4 89.4(2) . . ?
N5 Cu2 N6 81.3(3) . . ?
N5 Cu2 N4 102.8(3) . . ?
N4 Cu2 N6 147.7(3) . . ?
O1 Cu1 O2 86.9(2) . . ?
O1 Cu1 N3 95.4(2) . . ?
O1 Cu1 N1 88.5(2) . . ?
O1 Cu1 N2 171.6(3) . . ?
N3 Cu1 O2 134.5(2) . . ?
N3 Cu1 N1 134.4(3) . . ?
N1 Cu1 O2 91.1(2) . . ?
N2 Cu1 O2 90.2(2) . . ?
N2 Cu1 N3 81.1(3) . . ?
N2 Cu1 N1 99.4(3) . . ?
O27 Cr O16 179.1(2) . . ?
O27 Cr O22 84.2(2) . . ?
O27 Cr O14 95.9(2) . . ?
O27 Cr O25 84.2(2) . . ?
O16 Cr O25 96.7(2) . . ?
O22 Cr O16 96.0(2) . . ?
O22 Cr O25 96.6(2) . . ?
O26 Cr O27 94.1(2) . . ?
O26 Cr O16 85.0(2) . . ?
O26 Cr O22 84.4(2) . . ?
O26 Cr O14 94.9(2) . . ?
O26 Cr O25 178.0(2) . . ?
O14 Cr O16 83.9(2) . . ?
O14 Cr O22 179.3(2) . . ?
O14 Cr O25 84.1(2) . . ?
Mo01 O27 H27 117.8 . . ?
Mo04 O27 Mo01 94.0(2) . . ?
Mo04 O27 H27 117.8 . . ?
Cr O27 Mo01 102.9(2) . . ?
Cr O27 Mo04 102.9(2) . . ?
Cr O27 H27 117.8 . . ?
Mo02 O16 Mo03 94.1(2) . . ?
Mo02 O16 H16 117.7 . . ?
Mo03 O16 H16 117.7 . . ?
Cr O16 Mo02 103.5(2) . . ?
Cr O16 Mo03 102.4(2) . . ?
Cr O16 H16 117.7 . . ?
Mo01 O22 H22 118.1 . . ?
Mo06 O22 Mo01 93.23(17) . . ?
Mo06 O22 H22 118.1 . . ?
Cr O22 Mo01 102.8(2) . . ?
Cr O22 Mo06 102.5(2) . . ?
Cr O22 H22 118.1 . . ?
Mo03 O26 H26 118.3 . . ?
Mo06 O26 Mo03 92.75(17) . . ?
Mo06 O26 H26 118.3 . . ?
Cr O26 Mo03 102.3(2) . . ?
Cr O26 Mo06 102.6(2) . . ?
Cr O26 H26 118.3 . . ?
Mo01 O21 Mo06 120.8(3) . . ?
Mo02 O14 H14 118.1 . . ?
Mo05 O14 Mo02 93.15(17) . . ?
Mo05 O14 H14 118.1 . . ?
Cr O14 Mo02 102.2(2) . . ?
Cr O14 Mo05 103.2(2) . . ?
Cr O14 H14 118.1 . . ?
Mo04 O25 Mo05 92.54(17) . . ?
Mo04 O25 H25 118.6 . . ?
Mo05 O25 H25 118.6 . . ?
Cr O25 Mo04 102.06(19) . . ?
Cr O25 Mo05 102.1(2) . . ?
Cr O25 H25 118.6 . . ?
Mo05 O10 Mo02 118.5(3) . . ?
Mo06 O18 Mo03 119.5(2) . . ?
Mo04 O5 Mo01 118.7(3) . . ?
Mo04 O2 Cu1 146.3(3) . . ?
Cu3 O2W H2WA 119.1 . . ?
Cu3 O2W H2WB 118.1 . . ?
H2WA O2W H2WB 104.5 . . ?
Mo04 O7 Mo05 118.1(3) . . ?
Mo03 O13 Mo02 118.4(3) . . ?
Cu4 O1W H1WA 109.3 . . ?
Cu4 O1W H1WB 109.1 . . ?
H1WA O1W H1WB 104.4 . . ?
C2 O4 Cu3 125.2(5) . . ?
Cu2 O1 Cu1 107.9(3) . . ?
N7 N13 Cu4 130.5(5) . 1_655 ?
N12 N13 Cu4 117.4(5) . 1_655 ?
N12 N13 N7 112.0(6) . . ?
C8 O3 Cu4 127.2(6) . . ?
C7 N3 Cu1 125.5(5) . . ?
C8 N3 Cu1 114.2(5) . . ?
C8 N3 C7 120.1(7) . . ?
Mo06 O19 Cu3 154.8(3) . 1_545 ?
N8 N9 Cu3 130.3(5) . 1_455 ?
N10 N9 Cu3 118.8(5) . 1_455 ?
N10 N9 N8 110.1(6) . . ?
N9 N8 Cu4 130.2(5) . . ?
C7 N8 Cu4 125.4(5) . . ?
C7 N8 N9 104.2(6) . . ?
N12 N1 Cu1 121.0(5) . . ?
N12 N1 C1 106.4(6) . . ?
C1 N1 Cu1 130.5(5) . . ?
C3 N5 Cu2 113.8(5) . . ?
C6 N5 Cu2 127.4(5) . . ?
C6 N5 C3 117.8(7) . . ?
N13 N7 Cu3 131.6(5) . . ?
C1 N7 Cu3 124.3(5) . . ?
C1 N7 N13 103.6(6) . . ?
N13 N12 N1 107.4(6) . . ?
C2 N6 Cu2 116.1(5) . . ?
C2 N6 C1 119.1(6) . . ?
C1 N6 Cu2 124.7(5) . . ?
C11 N2 Cu1 129.5(6) . . ?
C10 N2 Cu1 113.2(6) . . ?
C10 N2 C11 117.2(8) . . ?
N9 N10 N4 108.7(6) . . ?
N10 N4 Cu2 125.0(5) . . ?
N10 N4 C7 106.0(6) . . ?
C7 N4 Cu2 128.9(5) . . ?
C11 N14 C12 115.1(8) . . ?
C5 N11 C6 117.2(7) . . ?
N5 C3 C2 114.9(7) . . ?
N5 C3 C4 121.0(7) . . ?
C4 C3 C2 124.1(7) . . ?
N8 C7 N3 126.1(7) . . ?
N4 C7 N3 122.9(6) . . ?
N4 C7 N8 110.9(6) . . ?
O4 C2 N6 129.4(7) . . ?
O4 C2 C3 117.6(7) . . ?
N6 C2 C3 113.0(6) . . ?
O3 C8 N3 130.0(8) . . ?
O3 C8 C10 116.5(8) . . ?
N3 C8 C10 113.4(7) . . ?
Cu3 O3W H3WA 110.3 . . ?
Cu3 O3W H3WB 110.5 . . ?
H3WA O3W H3WB 103.2 . . ?
N1 C1 N6 122.0(6) . . ?
N7 C1 N1 110.5(7) . . ?
N7 C1 N6 127.5(7) . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 116.9(8) . . ?
C5 C4 H4 121.5 . . ?
N2 C11 H11 116.4 . . ?
N14 C11 N2 127.2(8) . . ?
N14 C11 H11 116.4 . . ?
N2 C10 C8 116.0(8) . . ?
N2 C10 C9 121.0(9) . . ?
C9 C10 C8 122.8(8) . . ?
N5 C6 H6 118.2 . . ?
N11 C6 N5 123.7(8) . . ?
N11 C6 H6 118.2 . . ?
N11 C5 C4 123.3(8) . . ?
N11 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N14 C12 H12 119.0 . . ?
N14 C12 C9 122.1(11) . . ?
C9 C12 H12 119.0 . . ?
C10 C9 C12 117.5(10) . . ?
C10 C9 H9 121.3 . . ?
C12 C9 H9 121.3 . . ?
H5WA O5W H5WB 88.8 . . ?
H4WA O4W H4WB 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
Cu3 O4 C2 N6 -18.1(13) . . . . ?
Cu3 O4 C2 C3 164.1(5) . . . . ?
Cu3 N9 N8 Cu4 -16.5(10) 1_455 . . . ?
Cu3 N9 N8 C7 168.4(5) 1_455 . . . ?
Cu3 N9 N10 N4 -168.8(5) 1_455 . . . ?
Cu3 N7 C1 N1 174.7(5) . . . . ?
Cu3 N7 C1 N6 -2.5(12) . . . . ?
Cu4 N13 N7 Cu3 9.0(11) 1_655 . . . ?
Cu4 N13 N7 C1 -178.4(5) 1_655 . . . ?
Cu4 N13 N12 N1 178.6(5) 1_655 . . . ?
Cu4 O3 C8 N3 -11.7(14) . . . . ?
Cu4 O3 C8 C10 171.3(6) . . . . ?
Cu4 N8 C7 N3 7.5(11) . . . . ?
Cu4 N8 C7 N4 -175.9(5) . . . . ?
Cu2 N5 C3 C2 8.2(9) . . . . ?
Cu2 N5 C3 C4 -169.0(7) . . . . ?
Cu2 N5 C6 N11 167.8(7) . . . . ?
Cu2 N6 C2 O4 176.2(7) . . . . ?
Cu2 N6 C2 C3 -5.9(9) . . . . ?
Cu2 N6 C1 N1 17.9(12) . . . . ?
Cu2 N6 C1 N7 -165.2(6) . . . . ?
Cu2 N4 C7 N3 1.8(12) . . . . ?
Cu2 N4 C7 N8 -174.9(5) . . . . ?
Cu1 N3 C7 N8 -167.7(6) . . . . ?
Cu1 N3 C7 N4 16.1(11) . . . . ?
Cu1 N3 C8 O3 170.3(8) . . . . ?
Cu1 N3 C8 C10 -12.6(10) . . . . ?
Cu1 N1 N12 N13 -165.5(5) . . . . ?
Cu1 N1 C1 N7 162.4(5) . . . . ?
Cu1 N1 C1 N6 -20.2(12) . . . . ?
Cu1 N2 C11 N14 177.8(7) . . . . ?
Cu1 N2 C10 C8 7.6(10) . . . . ?
Cu1 N2 C10 C9 -176.7(8) . . . . ?
O27 Mo04 O2 Cu1 130.9(6) . . . . ?
O22 Mo06 O19 Cu3 -159.4(5) . . . 1_545 ?
O26 Mo06 O19 Cu3 -130.1(7) . . . 1_545 ?
O21 Mo06 O19 Cu3 146.5(7) . . . 1_545 ?
O25 Mo04 O2 Cu1 100.4(8) . . . . ?
O18 Mo06 O19 Cu3 -58.5(7) . . . 1_545 ?
O5 Mo04 O2 Cu1 -156.8(6) . . . . ?
O7 Mo04 O2 Cu1 49.1(6) . . . . ?
N13 N7 C1 N1 1.4(9) . . . . ?
N13 N7 C1 N6 -175.8(8) . . . . ?
O3 C8 C10 N2 -179.0(8) . . . . ?
O3 C8 C10 C9 5.4(14) . . . . ?
O6 Mo04 O2 Cu1 -53.9(6) . . . . ?
N3 C8 C10 N2 3.5(12) . . . . ?
N3 C8 C10 C9 -172.1(10) . . . . ?
N9 N8 C7 N3 -177.1(7) . . . . ?
N9 N8 C7 N4 -0.5(9) . . . . ?
N9 N10 N4 Cu2 174.6(5) . . . . ?
N9 N10 N4 C7 -2.2(8) . . . . ?
N8 N9 N10 N4 2.0(8) . . . . ?
O20 Mo06 O19 Cu3 41.7(8) . . . 1_545 ?
N5 C3 C2 O4 176.6(8) . . . . ?
N5 C3 C2 N6 -1.5(11) . . . . ?
N5 C3 C4 C5 -0.8(14) . . . . ?
N7 N13 N12 N1 1.5(9) . . . . ?
N12 N13 N7 Cu3 -174.4(5) . . . . ?
N12 N13 N7 C1 -1.8(9) . . . . ?
N12 N1 C1 N7 -0.6(9) . . . . ?
N12 N1 C1 N6 176.8(7) . . . . ?
N2 C10 C9 C12 -2.2(17) . . . . ?
N10 N9 N8 Cu4 174.2(5) . . . . ?
N10 N9 N8 C7 -0.9(8) . . . . ?
N10 N4 C7 N3 178.4(7) . . . . ?
N10 N4 C7 N8 1.6(9) . . . . ?
N14 C12 C9 C10 3.0(18) . . . . ?
C3 N5 C6 N11 -0.7(14) . . . . ?
C3 C4 C5 N11 0.1(15) . . . . ?
C7 N3 C8 O3 -4.6(15) . . . . ?
C7 N3 C8 C10 172.5(7) . . . . ?
C2 N6 C1 N1 -157.2(8) . . . . ?
C2 N6 C1 N7 19.7(13) . . . . ?
C2 C3 C4 C5 -177.6(8) . . . . ?
C8 N3 C7 N8 6.6(13) . . . . ?
C8 N3 C7 N4 -169.6(8) . . . . ?
C8 C10 C9 C12 173.1(10) . . . . ?
C1 N1 N12 N13 -0.5(9) . . . . ?
C1 N6 C2 O4 -8.3(14) . . . . ?
C1 N6 C2 C3 169.6(7) . . . . ?
C4 C3 C2 O4 -6.3(13) . . . . ?
C4 C3 C2 N6 175.5(9) . . . . ?
C11 N2 C10 C8 -175.5(8) . . . . ?
C11 N2 C10 C9 0.2(14) . . . . ?
C11 N14 C12 C9 -1.5(15) . . . . ?
C10 N2 C11 N14 1.5(14) . . . . ?
C6 N5 C3 C2 178.2(8) . . . . ?
C6 N5 C3 C4 1.0(13) . . . . ?
C6 N11 C5 C4 0.2(15) . . . . ?
C5 N11 C6 N5 0.1(15) . . . . ?
C12 N14 C11 N2 -0.8(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.000 205.6 62.5 ?
2 0.500 0.500 0.500 198.5 68.8 ?
3 0.310 0.550 -0.007 10.2 0.0 ?
4 0.690 0.450 0.007 10.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
_database_code_depnum_ccdc_archive 'CCDC 2237492'
loop_
_audit_author_name
_audit_author_address
'junjun lu'
;BoHai University
China
;
_audit_update_record             
;
2023-01-22 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H9 Cu2 Mo4 N7 O17'
_chemical_formula_sum            'C6 H9 Cu2 Mo4 N7 O17'
_chemical_formula_weight         962.04
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6104(19)
_cell_length_b                   15.5334(19)
_cell_length_c                   14.834(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.287(3)
_cell_angle_gamma                90
_cell_volume                     2397.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13485
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3006
_reflns_number_total             4224
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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         1.912
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.013
_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)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C2(H2)
2.c X=CH2 refined with riding coordinates:
 O2W(H2WA,H2WB)
;
_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
Mo01 Mo 0.35723(6) 0.47107(4) 0.31516(4) 0.02304(17) Uani 1 1 d . . . . .
Mo02 Mo 0.50912(6) 0.38696(4) 0.50622(4) 0.02061(17) Uani 1 1 d . . . . .
Mo03 Mo 0.32683(6) 0.48406(4) 0.62528(4) 0.02421(18) Uani 1 1 d . . . . .
Mo04 Mo 0.16871(7) 0.56566(5) 0.43500(4) 0.03083(19) Uani 1 1 d . . . . .
Cu2 Cu 0.61931(9) 0.07826(6) 0.46155(6) 0.0275(2) Uani 1 1 d . . . . .
Cu1 Cu 0.28394(9) 0.25105(7) 0.20765(6) 0.0281(2) Uani 1 1 d . . . . .
O9 O 0.4962(4) 0.4236(3) 0.6298(3) 0.0208(11) Uani 1 1 d . . . . .
O4 O 0.5197(4) 0.4137(3) 0.3790(3) 0.0206(11) Uani 1 1 d . . . . .
O6 O 0.3688(4) 0.4868(3) 0.4764(3) 0.0198(11) Uani 1 1 d . . . . .
O8 O 0.6614(5) 0.3418(3) 0.5363(3) 0.0273(12) Uani 1 1 d . . . . .
O2 O 0.6137(5) 0.1698(3) 0.3745(3) 0.0305(13) Uani 1 1 d . . . . .
O2W O 0.1186(4) 0.2163(3) 0.2337(3) 0.0286(13) Uani 1 1 d . . . . .
H2WA H 0.042990 0.232655 0.194339 0.043 Uiso 1 1 calc R U . . .
H2WB H 0.115079 0.183221 0.285394 0.043 Uiso 1 1 calc R U . . .
O14 O 0.2098(5) 0.5676(3) 0.5663(3) 0.0305(13) Uani 1 1 d . . . . .
O16 O 0.2347(5) 0.5563(3) 0.3223(3) 0.0268(12) Uani 1 1 d . . . . .
N2 N 0.3974(5) 0.1868(4) 0.3090(3) 0.0176(13) Uani 1 1 d . . . . .
O1W O 0.1952(5) 0.3104(4) 0.0979(3) 0.0376(14) Uani 1 1 d . . . . .
H1WA H 0.181151 0.291234 0.030729 0.056 Uiso 1 1 d R U . . .
H1WB H 0.153747 0.370356 0.090428 0.056 Uiso 1 1 d R U . . .
O19 O 0.4078(5) 0.3018(3) 0.4884(3) 0.0294(13) Uani 1 1 d . . . . .
O5 O 0.3850(5) 0.4870(3) 0.2084(3) 0.0318(13) Uani 1 1 d . . . . .
O11 O 0.3327(5) 0.5092(3) 0.7365(3) 0.0331(14) Uani 1 1 d . . . . .
O3 O 0.2391(5) 0.3915(3) 0.6085(3) 0.0369(14) Uani 1 1 d . . . . .
O1 O 0.2679(5) 0.3790(3) 0.3068(3) 0.0325(13) Uani 1 1 d . . . . .
N1 N 0.4552(6) 0.2847(4) 0.1839(4) 0.0223(14) Uani 1 1 d . . . . .
N5 N 0.3502(6) 0.0263(4) 0.4626(4) 0.0255(15) Uani 1 1 d . . . . .
O7 O 0.0614(5) 0.6479(4) 0.4084(3) 0.0425(16) Uani 1 1 d . . . . .
O3W O 0.8048(5) 0.0945(4) 0.4757(4) 0.0555(19) Uani 1 1 d . . . . .
H3WA H 0.868539 0.068875 0.515653 0.083 Uiso 1 1 d R U . . .
H3WB H 0.846549 0.128937 0.442723 0.083 Uiso 1 1 d R U . . .
O10 O 0.0794(5) 0.4740(4) 0.4225(3) 0.0432(16) Uani 1 1 d . . . . .
N3 N 0.4336(6) 0.0719(4) 0.4258(4) 0.0247(15) Uani 1 1 d . . . . .
N4 N 0.5947(6) 0.3475(4) 0.0949(4) 0.0258(15) Uani 1 1 d . . . . .
N6 N 0.2308(6) 0.0517(4) 0.4283(4) 0.0321(16) Uani 1 1 d . . . . .
N7 N 0.2351(6) 0.1141(4) 0.3687(4) 0.0301(16) Uani 1 1 d . . . . .
C5 C 0.5215(8) 0.1980(5) 0.3163(5) 0.0256(18) Uani 1 1 d . . . . .
C6 C 0.3579(7) 0.1269(5) 0.3667(4) 0.0233(17) Uani 1 1 d . . . . .
C4 C 0.5546(7) 0.2544(5) 0.2423(4) 0.0230(17) Uani 1 1 d . . . . .
C1 C 0.4798(7) 0.3327(5) 0.1127(5) 0.0281(19) Uani 1 1 d . . . . .
H1 H 0.409914 0.357117 0.073391 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6770(7) 0.2672(5) 0.2302(5) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.747168 0.245533 0.271481 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6923(8) 0.3139(5) 0.1538(5) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.775028 0.322170 0.143202 0.041 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
Mo01 O9 2.295(5) 3_666 ?
Mo01 O4 2.006(4) . ?
Mo01 O6 2.384(4) . ?
Mo01 O16 1.873(5) . ?
Mo01 O5 1.685(4) . ?
Mo01 O1 1.707(5) . ?
Mo02 O9 1.950(4) . ?
Mo02 O4 1.956(4) . ?
Mo02 O6 2.135(5) . ?
Mo02 O6 2.337(5) 3_666 ?
Mo02 O8 1.738(5) . ?
Mo02 O19 1.692(5) . ?
Mo03 O9 2.017(5) . ?
Mo03 O4 2.285(5) 3_666 ?
Mo03 O6 2.336(4) . ?
Mo03 O14 1.888(5) . ?
Mo03 O11 1.685(4) . ?
Mo03 O3 1.704(5) . ?
Mo04 O6 2.424(5) . ?
Mo04 O8 2.279(5) 3_666 ?
Mo04 O14 1.912(5) . ?
Mo04 O16 1.941(5) . ?
Mo04 O7 1.706(5) . ?
Mo04 O10 1.700(6) . ?
Cu2 O2 1.915(5) . ?
Cu2 N5 1.967(6) 3_656 ?
Cu2 O3W 1.954(5) . ?
Cu2 N3 1.940(6) . ?
Cu2 N4 2.348(6) 4_566 ?
Cu1 O2W 1.945(5) . ?
Cu1 N2 1.999(5) . ?
Cu1 O1W 1.946(5) . ?
Cu1 O1 2.498(5) . ?
Cu1 N1 1.988(6) . ?
O2 C5 1.251(8) . ?
O2W H2WA 0.9300 . ?
O2W H2WB 0.9300 . ?
N2 C5 1.311(9) . ?
N2 C6 1.384(9) . ?
O1W H1WA 1.0224 . ?
O1W H1WB 1.0262 . ?
N1 C4 1.315(8) . ?
N1 C1 1.359(9) . ?
N5 N3 1.331(8) . ?
N5 N6 1.330(8) . ?
O3W H3WA 0.9001 . ?
O3W H3WB 0.8979 . ?
N3 C6 1.367(9) . ?
N4 C1 1.317(9) . ?
N4 C2 1.323(9) . ?
N6 N7 1.318(8) . ?
N7 C6 1.324(9) . ?
C5 C4 1.499(10) . ?
C4 C3 1.359(10) . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.382(10) . ?
C2 H2 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
O9 Mo01 O6 70.87(15) 3_666 . ?
O4 Mo01 O9 71.89(18) . 3_666 ?
O4 Mo01 O6 72.59(16) . . ?
O16 Mo01 O9 84.59(19) . 3_666 ?
O16 Mo01 O4 146.03(19) . . ?
O16 Mo01 O6 76.77(17) . . ?
O5 Mo01 O9 89.9(2) . 3_666 ?
O5 Mo01 O4 102.5(2) . . ?
O5 Mo01 O6 160.8(2) . . ?
O5 Mo01 O16 101.6(2) . . ?
O5 Mo01 O1 104.6(2) . . ?
O1 Mo01 O9 162.1(2) . 3_666 ?
O1 Mo01 O4 94.3(2) . . ?
O1 Mo01 O6 94.43(19) . . ?
O1 Mo01 O16 102.4(2) . . ?
O9 Mo02 O4 150.8(2) . . ?
O9 Mo02 O6 78.95(18) . . ?
O9 Mo02 O6 77.96(17) . 3_666 ?
O4 Mo02 O6 78.05(17) . 3_666 ?
O4 Mo02 O6 79.39(17) . . ?
O6 Mo02 O6 76.26(18) . 3_666 ?
O8 Mo02 O9 96.3(2) . . ?
O8 Mo02 O4 96.2(2) . . ?
O8 Mo02 O6 81.0(2) . 3_666 ?
O8 Mo02 O6 157.2(2) . . ?
O19 Mo02 O9 102.4(2) . . ?
O19 Mo02 O4 99.8(2) . . ?
O19 Mo02 O6 174.1(2) . 3_666 ?
O19 Mo02 O6 98.0(2) . . ?
O19 Mo02 O8 104.8(2) . . ?
O9 Mo03 O4 71.93(18) . 3_666 ?
O9 Mo03 O6 72.96(16) . . ?
O4 Mo03 O6 72.09(15) 3_666 . ?
O14 Mo03 O9 146.77(19) . . ?
O14 Mo03 O4 85.2(2) . 3_666 ?
O14 Mo03 O6 77.27(18) . . ?
O11 Mo03 O9 102.3(2) . . ?
O11 Mo03 O4 88.6(2) . 3_666 ?
O11 Mo03 O6 160.7(2) . . ?
O11 Mo03 O14 100.9(2) . . ?
O11 Mo03 O3 104.7(2) . . ?
O3 Mo03 O9 94.0(2) . . ?
O3 Mo03 O4 162.6(2) . 3_666 ?
O3 Mo03 O6 94.4(2) . . ?
O3 Mo03 O14 102.8(2) . . ?
O8 Mo04 O6 69.53(17) 3_666 . ?
O14 Mo04 O6 74.67(18) . . ?
O14 Mo04 O8 77.61(19) . 3_666 ?
O14 Mo04 O16 146.2(2) . . ?
O16 Mo04 O6 74.62(17) . . ?
O16 Mo04 O8 78.62(18) . 3_666 ?
O7 Mo04 O6 161.7(2) . . ?
O7 Mo04 O8 92.2(2) . 3_666 ?
O7 Mo04 O14 103.5(2) . . ?
O7 Mo04 O16 101.2(2) . . ?
O10 Mo04 O6 92.6(2) . . ?
O10 Mo04 O8 162.2(2) . 3_666 ?
O10 Mo04 O14 97.8(2) . . ?
O10 Mo04 O16 97.5(2) . . ?
O10 Mo04 O7 105.6(3) . . ?
O2 Cu2 N5 168.5(2) . 3_656 ?
O2 Cu2 O3W 82.8(2) . . ?
O2 Cu2 N3 87.6(2) . . ?
O2 Cu2 N4 102.1(2) . 4_566 ?
N5 Cu2 N4 87.5(2) 3_656 4_566 ?
O3W Cu2 N5 89.8(2) . 3_656 ?
O3W Cu2 N4 97.0(2) . 4_566 ?
N3 Cu2 N5 99.1(2) . 3_656 ?
N3 Cu2 O3W 169.5(2) . . ?
N3 Cu2 N4 88.9(2) . 4_566 ?
O2W Cu1 N2 98.4(2) . . ?
O2W Cu1 O1W 89.4(2) . . ?
O2W Cu1 O1 86.35(19) . . ?
O2W Cu1 N1 178.5(2) . . ?
N2 Cu1 O1 93.12(19) . . ?
O1W Cu1 N2 170.8(2) . . ?
O1W Cu1 O1 92.2(2) . . ?
O1W Cu1 N1 92.1(2) . . ?
N1 Cu1 N2 80.1(2) . . ?
N1 Cu1 O1 93.7(2) . . ?
Mo02 O9 Mo01 112.0(2) . 3_666 ?
Mo02 O9 Mo03 109.3(2) . . ?
Mo03 O9 Mo01 102.5(2) . 3_666 ?
Mo01 O4 Mo03 103.2(2) . 3_666 ?
Mo02 O4 Mo01 110.1(2) . . ?
Mo02 O4 Mo03 110.5(2) . 3_666 ?
Mo01 O6 Mo04 85.80(14) . . ?
Mo02 O6 Mo01 91.73(16) . . ?
Mo02 O6 Mo01 96.59(15) 3_666 . ?
Mo02 O6 Mo02 103.74(18) . 3_666 ?
Mo02 O6 Mo03 92.61(16) . . ?
Mo02 O6 Mo04 163.8(2) . . ?
Mo02 O6 Mo04 92.45(16) 3_666 . ?
Mo03 O6 Mo01 164.7(2) . . ?
Mo03 O6 Mo02 96.61(16) . 3_666 ?
Mo03 O6 Mo04 85.95(14) . . ?
Mo02 O8 Mo04 117.1(3) . 3_666 ?
C5 O2 Cu2 130.0(5) . . ?
Cu1 O2W H2WA 120.0 . . ?
Cu1 O2W H2WB 120.0 . . ?
H2WA O2W H2WB 120.0 . . ?
Mo03 O14 Mo04 117.3(3) . . ?
Mo01 O16 Mo04 118.2(2) . . ?
C5 N2 Cu1 116.3(5) . . ?
C5 N2 C6 117.3(6) . . ?
C6 N2 Cu1 126.2(5) . . ?
Cu1 O1W H1WA 129.1 . . ?
Cu1 O1W H1WB 130.3 . . ?
H1WA O1W H1WB 100.5 . . ?
Mo03 O3 Cu1 126.2(3) . 4_566 ?
Mo01 O1 Cu1 127.5(3) . . ?
C4 N1 Cu1 115.6(5) . . ?
C4 N1 C1 117.2(6) . . ?
C1 N1 Cu1 127.2(5) . . ?
N3 N5 Cu2 128.8(5) . 3_656 ?
N6 N5 Cu2 120.1(5) . 3_656 ?
N6 N5 N3 110.2(6) . . ?
Cu2 O3W H3WA 128.6 . . ?
Cu2 O3W H3WB 127.7 . . ?
H3WA O3W H3WB 103.6 . . ?
N5 N3 Cu2 129.5(5) . . ?
N5 N3 C6 103.9(6) . . ?
C6 N3 Cu2 125.6(5) . . ?
C1 N4 Cu2 120.9(5) . 4_565 ?
C1 N4 C2 115.8(6) . . ?
C2 N4 Cu2 123.2(5) . 4_565 ?
N7 N6 N5 108.6(6) . . ?
N6 N7 C6 106.8(6) . . ?
O2 C5 N2 130.4(7) . . ?
O2 C5 C4 116.5(7) . . ?
N2 C5 C4 113.1(6) . . ?
N3 C6 N2 127.3(7) . . ?
N7 C6 N2 122.2(7) . . ?
N7 C6 N3 110.5(6) . . ?
N1 C4 C5 114.8(7) . . ?
N1 C4 C3 121.6(7) . . ?
C3 C4 C5 123.3(7) . . ?
N1 C1 H1 117.4 . . ?
N4 C1 N1 125.3(7) . . ?
N4 C1 H1 117.4 . . ?
C4 C3 H3 121.5 . . ?
C4 C3 C2 117.0(7) . . ?
C2 C3 H3 121.5 . . ?
N4 C2 C3 123.0(7) . . ?
N4 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?

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
Cu2 O2 C5 N2 16.0(12) . . . . ?
Cu2 O2 C5 C4 -164.5(5) . . . . ?
Cu2 N5 N3 Cu2 -22.1(9) 3_656 . . . ?
Cu2 N5 N3 C6 168.9(5) 3_656 . . . ?
Cu2 N5 N6 N7 -170.0(5) 3_656 . . . ?
Cu2 N3 C6 N2 12.5(10) . . . . ?
Cu2 N3 C6 N7 -169.5(5) . . . . ?
Cu2 N4 C1 N1 174.5(5) 4_565 . . . ?
Cu2 N4 C2 C3 -177.3(6) 4_565 . . . ?
Cu1 N2 C5 O2 176.4(6) . . . . ?
Cu1 N2 C5 C4 -3.1(8) . . . . ?
Cu1 N2 C6 N3 168.2(5) . . . . ?
Cu1 N2 C6 N7 -9.6(10) . . . . ?
Cu1 N1 C4 C5 1.1(8) . . . . ?
Cu1 N1 C4 C3 175.1(6) . . . . ?
Cu1 N1 C1 N4 -173.8(5) . . . . ?
O9 Mo01 O16 Mo04 -91.2(3) 3_666 . . . ?
O9 Mo01 O1 Cu1 -108.6(6) 3_666 . . . ?
O9 Mo02 O8 Mo04 -76.3(2) . . . 3_666 ?
O9 Mo03 O14 Mo04 46.8(5) . . . . ?
O9 Mo03 O3 Cu1 50.6(3) . . . 4_566 ?
O4 Mo01 O16 Mo04 -45.6(5) . . . . ?
O4 Mo01 O1 Cu1 -69.9(3) . . . . ?
O4 Mo02 O8 Mo04 77.3(2) . . . 3_666 ?
O4 Mo03 O14 Mo04 92.8(3) 3_666 . . . ?
O4 Mo03 O3 Cu1 85.7(7) 3_666 . . 4_566 ?
O6 Mo01 O16 Mo04 -19.6(2) . . . . ?
O6 Mo01 O1 Cu1 -142.7(3) . . . . ?
O6 Mo02 O8 Mo04 0.4(2) 3_666 . . 3_666 ?
O6 Mo02 O8 Mo04 0.0(6) . . . 3_666 ?
O6 Mo03 O14 Mo04 20.1(3) . . . . ?
O6 Mo03 O3 Cu1 123.8(3) . . . 4_566 ?
O2 C5 C4 N1 -178.2(6) . . . . ?
O2 C5 C4 C3 7.9(11) . . . . ?
O14 Mo03 O3 Cu1 -158.3(3) . . . 4_566 ?
O16 Mo01 O1 Cu1 139.9(3) . . . . ?
N2 C5 C4 N1 1.4(9) . . . . ?
N2 C5 C4 C3 -172.5(7) . . . . ?
O19 Mo02 O8 Mo04 179.1(2) . . . 3_666 ?
O5 Mo01 O16 Mo04 180.0(3) . . . . ?
O5 Mo01 O1 Cu1 34.3(4) . . . . ?
O11 Mo03 O14 Mo04 -179.6(3) . . . . ?
O11 Mo03 O3 Cu1 -53.3(4) . . . 4_566 ?
O3 Mo03 O14 Mo04 -71.6(3) . . . . ?
O1 Mo01 O16 Mo04 72.1(3) . . . . ?
N1 C4 C3 C2 0.3(12) . . . . ?
N5 N3 C6 N2 -177.9(7) . . . . ?
N5 N3 C6 N7 0.0(8) . . . . ?
N5 N6 N7 C6 -0.1(8) . . . . ?
N3 N5 N6 N7 0.1(8) . . . . ?
N6 N5 N3 Cu2 168.9(5) . . . . ?
N6 N5 N3 C6 -0.1(8) . . . . ?
N6 N7 C6 N2 178.1(6) . . . . ?
N6 N7 C6 N3 0.0(8) . . . . ?
C5 N2 C6 N3 -6.2(11) . . . . ?
C5 N2 C6 N7 176.1(7) . . . . ?
C5 C4 C3 C2 173.8(7) . . . . ?
C6 N2 C5 O2 -8.7(11) . . . . ?
C6 N2 C5 C4 171.8(6) . . . . ?
C4 N1 C1 N4 3.8(11) . . . . ?
C4 C3 C2 N4 1.7(13) . . . . ?
C1 N1 C4 C5 -176.8(6) . . . . ?
C1 N1 C4 C3 -2.8(11) . . . . ?
C1 N4 C2 C3 -0.9(12) . . . . ?
C2 N4 C1 N1 -1.9(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.129 0.250 181.8 74.5 ?
2 0.000 -0.351 0.750 181.8 73.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
