# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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 2302142'
loop_
_audit_author_name
_audit_author_address
'juju liang'
;Bohai university
China
;
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H28 Cu2 Mo6 N12 O36 Te, 4(H2 O), 2(C7 H6 N3 O2)'
_chemical_formula_sum            'C42 H48 Cu2 Mo6 N18 O44 Te'
_chemical_formula_weight         2339.30
_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'
Te Te -0.5308 1.6751 '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                   17.2067(15)
_cell_length_b                   10.6738(10)
_cell_length_c                   18.1356(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.509(2)
_cell_angle_gamma                90
_cell_volume                     3329.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.271
_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    2.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.214
_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 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4360
_reflns_number_total             5891
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.011
_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)+(0.0327P)²+5.0995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H13B-H18B
 2.5 with sigma of 0.02
 H13B-H18A
 2.1 with sigma of 0.01
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
 Cu1-H2WA \\sim Cu1-H2WB
 with sigma of 0.02
3. Rigid bond restraints
 O21, N18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O21: within 2A with sigma of 0.001 and sigma for terminal atoms of 3.5 within 2A
5.a Free rotating group:
 O13(H13A,H13B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), C1(H1), C3(H3A), N7(H7A), C7(H7), C8(H8), C10(H10),
 C12(H12), C15(H15), C17(H17), C19(H19), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Te01 Te 0.500000 0.500000 0.500000 0.01580(14) Uani 1 2 d S . P . .
Mo02 Mo 0.54278(3) 0.21911(5) 0.44485(3) 0.01965(14) Uani 1 1 d . . . . .
Mo03 Mo 0.43985(3) 0.25166(5) 0.59339(3) 0.02253(14) Uani 1 1 d . . . . .
Mo04 Mo 0.60469(3) 0.46103(5) 0.35262(3) 0.02285(14) Uani 1 1 d . . . . .
Cu1 Cu 0.71978(4) 0.03516(7) 0.42004(4) 0.02303(19) Uani 1 1 d D . . . .
O5 O 0.5905(2) 0.4087(4) 0.4740(2) 0.0204(9) Uani 1 1 d . . . . .
O12 O 0.4444(2) 0.3473(4) 0.4765(2) 0.0213(9) Uani 1 1 d . . . . .
O3 O 0.5341(2) 0.1975(4) 0.5490(2) 0.0242(10) Uani 1 1 d . . . . .
O4 O 0.5009(2) 0.4401(4) 0.6008(2) 0.0197(9) Uani 1 1 d . . . . .
O1 O 0.6344(2) 0.1549(4) 0.4359(2) 0.0251(10) Uani 1 1 d . . . . .
O6 O 0.6403(2) 0.6204(4) 0.3925(2) 0.0253(10) Uani 1 1 d . . . . .
O7 O 0.4792(2) 0.1096(4) 0.4129(2) 0.0332(11) Uani 1 1 d . . . . .
O8 O 0.5375(2) 0.3163(4) 0.3540(2) 0.0249(10) Uani 1 1 d . . . . .
O9 O 0.6942(2) 0.3924(4) 0.3507(2) 0.0336(11) Uani 1 1 d . . . . .
O10 O 0.4635(2) 0.2187(4) 0.6830(2) 0.0347(11) Uani 1 1 d . . . . .
O11 O 0.5831(2) 0.5069(4) 0.2638(2) 0.0341(11) Uani 1 1 d . . . . .
O2 O 0.3758(2) 0.1377(4) 0.5648(2) 0.0338(11) Uani 1 1 d . . . . .
N1 N 0.7341(3) 0.0324(5) 0.5300(3) 0.0230(12) Uani 1 1 d . . . . .
N2 N 0.6912(3) 0.0406(5) 0.3121(3) 0.0245(12) Uani 1 1 d . . . . .
N3 N 0.6879(3) 0.0396(5) 0.6433(3) 0.0295(13) Uani 1 1 d . . . . .
H3 H 0.655089 0.036410 0.678160 0.035 Uiso 1 1 calc R U . . .
O13 O 0.7812(3) 0.6807(5) 0.3595(3) 0.0492(14) Uani 1 1 d G . . . .
H13A H 0.740695 0.650315 0.378506 0.074 Uiso 1 1 d G U . . .
H13B H 0.815919 0.625216 0.366817 0.074 Uiso 1 1 d DG U . . .
O1W O 0.8061(2) -0.0851(5) 0.4030(3) 0.0409(12) Uani 1 1 d G . . . .
H1WA H 0.803027 -0.155805 0.381593 0.061 Uiso 1 1 d DG U . . .
H1WB H 0.854375 -0.075665 0.412798 0.061 Uiso 1 1 d DG U . . .
N4 N 0.6134(3) 0.0743(5) 0.2152(3) 0.0351(14) Uani 1 1 d . . . . .
H4 H 0.570918 0.081931 0.189538 0.042 Uiso 1 1 calc R U . . .
N5 N 0.3334(3) 0.2952(5) 0.3785(3) 0.0332(14) Uani 1 1 d . . . . .
H5 H 0.369712 0.317389 0.409193 0.040 Uiso 1 1 calc R U . . .
C1 C 0.6720(3) 0.0230(6) 0.5709(3) 0.0285(15) Uani 1 1 d . . . . .
H1 H 0.622390 0.006592 0.551743 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7948(3) 0.0569(6) 0.5797(3) 0.0214(13) Uani 1 1 d . . . . .
C3 C 0.6188(4) 0.0483(6) 0.2865(4) 0.0315(16) Uani 1 1 d . . . . .
H3A H 0.575770 0.036672 0.315765 0.038 Uiso 1 1 calc R U . . .
O2W O 0.8022(3) 0.2122(5) 0.4102(4) 0.0592(16) Uani 1 1 d G . . . .
H2WA H 0.785851 0.286174 0.402111 0.089 Uiso 1 1 d DG U . . .
H2WB H 0.846802 0.210341 0.391068 0.089 Uiso 1 1 d DG U . . .
C4 C 0.7363(3) 0.0636(6) 0.2508(3) 0.0253(14) Uani 1 1 d . . . . .
C5 C 0.7670(3) 0.0629(6) 0.6514(3) 0.0236(14) Uani 1 1 d . . . . .
N6 N 1.0023(3) 0.1164(7) 0.6231(4) 0.0473(17) Uani 1 1 d . . . . .
N7 N 0.2734(4) 0.2374(6) 0.2780(3) 0.0512(17) Uani 1 1 d . . . . .
H7A H 0.265585 0.215335 0.232842 0.061 Uiso 1 1 calc R U . . .
O16 O 1.0403(3) 0.1693(7) 0.6714(3) 0.083(2) Uani 1 1 d . . . . .
O17 O 1.0323(3) 0.0760(7) 0.5669(3) 0.076(2) Uani 1 1 d . . . . .
C7 C 0.8741(3) 0.0753(6) 0.5681(3) 0.0259(15) Uani 1 1 d . . . . .
H7 H 0.895166 0.072727 0.521468 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8132(4) 0.0873(7) 0.7129(4) 0.0358(17) Uani 1 1 d . . . . .
H8 H 0.792864 0.090588 0.759826 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6867(4) 0.0870(6) 0.1895(4) 0.0338(17) Uani 1 1 d . . . . .
C10 C 0.8165(4) 0.0618(6) 0.2419(4) 0.0360(17) Uani 1 1 d . . . . .
H10 H 0.851499 0.047051 0.280939 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9187(3) 0.0977(6) 0.6311(4) 0.0303(16) Uani 1 1 d . . . . .
C12 C 0.8907(4) 0.1066(7) 0.7014(4) 0.0390(18) Uani 1 1 d . . . . .
H12 H 0.924253 0.125555 0.740819 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2551(4) 0.2869(6) 0.3933(4) 0.0354(17) Uani 1 1 d . . . . .
C14 C 0.8404(4) 0.0838(7) 0.1706(4) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.3425(5) 0.2636(7) 0.3096(4) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.389848 0.259923 0.286209 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2167(4) 0.2513(7) 0.3295(4) 0.0401(18) Uani 1 1 d . . . . .
C17 C 0.2164(4) 0.3088(8) 0.4585(4) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.242939 0.332889 0.501568 0.058 Uiso 1 1 calc R U . . .
N18 N 0.9203(5) 0.0725(8) 0.1537(5) 0.072(2) Uani 1 1 d . U . . .
C19 C 0.7134(5) 0.1128(8) 0.1195(4) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.679306 0.130856 0.080316 0.060 Uiso 1 1 calc R U . . .
O18 O 0.8910(4) 0.5040(9) 0.3912(5) 0.124(3) Uani 1 1 d G . . . .
H18A H 0.865605 0.476631 0.427416 0.186 Uiso 1 1 d DG U . . .
H18B H 0.936468 0.516904 0.408907 0.186 Uiso 1 1 d DG U . . .
N20 N 0.0135(5) 0.2372(8) 0.3925(6) 0.072(2) Uani 1 1 d . . . . .
C21 C 0.1354(5) 0.2343(7) 0.3278(5) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.108062 0.209314 0.285364 0.063 Uiso 1 1 calc R U . . .
C22 C 0.0996(4) 0.2572(7) 0.3925(5) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.7925(5) 0.1104(8) 0.1107(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.813320 0.126518 0.064834 0.070 Uiso 1 1 calc R U . . .
O19 O 0.9398(4) 0.0909(8) 0.0860(4) 0.115(3) Uani 1 1 d . . . . .
C24 C 0.1372(5) 0.2930(8) 0.4562(5) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.108919 0.306839 0.498457 0.067 Uiso 1 1 calc R U . . .
O20 O -0.0190(4) 0.2686(9) 0.4480(5) 0.113(3) Uani 1 1 d . . . . .
O21 O 0.9655(4) 0.0411(9) 0.2047(5) 0.120(3) Uani 1 1 d . U . . .
O22 O -0.0186(4) 0.1960(10) 0.3390(5) 0.125(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te01 O5 1.907(4) . ?
Te01 O5 1.907(4) 3_666 ?
Te01 O12 1.932(4) . ?
Te01 O12 1.932(4) 3_666 ?
Te01 O4 1.937(4) . ?
Te01 O4 1.937(4) 3_666 ?
Mo02 O5 2.242(4) . ?
Mo02 O12 2.263(4) . ?
Mo02 O3 1.912(4) . ?
Mo02 O1 1.730(4) . ?
Mo02 O7 1.692(4) . ?
Mo02 O8 1.947(4) . ?
Mo03 O12 2.357(4) . ?
Mo03 O3 1.918(4) . ?
Mo03 O4 2.271(4) . ?
Mo03 O6 1.962(4) 3_666 ?
Mo03 O10 1.701(4) . ?
Mo03 O2 1.712(4) . ?
Mo04 O5 2.291(4) . ?
Mo04 O4 2.283(4) 3_666 ?
Mo04 O6 1.941(4) . ?
Mo04 O8 1.929(4) . ?
Mo04 O9 1.706(4) . ?
Mo04 O11 1.715(4) . ?
Cu1 O1 1.974(4) . ?
Cu1 N1 2.004(5) . ?
Cu1 N2 2.006(5) . ?
Cu1 O1W 1.994(4) . ?
Cu1 O2W 2.372(5) . ?
N1 C1 1.320(7) . ?
N1 C2 1.387(7) . ?
N2 C3 1.322(7) . ?
N2 C4 1.394(7) . ?
N3 H3 0.8600 . ?
N3 C1 1.345(8) . ?
N3 C5 1.387(7) . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8501 . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8507 . ?
N4 H4 0.8600 . ?
N4 C3 1.323(8) . ?
N4 C9 1.363(8) . ?
N5 H5 0.8600 . ?
N5 C13 1.384(8) . ?
N5 C15 1.306(9) . ?
C1 H1 0.9300 . ?
C2 C5 1.400(8) . ?
C2 C7 1.399(8) . ?
C3 H3A 0.9300 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
C4 C9 1.406(8) . ?
C4 C10 1.395(8) . ?
C5 C8 1.376(8) . ?
N6 O16 1.217(7) . ?
N6 O17 1.232(7) . ?
N6 C11 1.464(8) . ?
N7 H7A 0.8600 . ?
N7 C15 1.336(9) . ?
N7 C16 1.375(9) . ?
C7 H7 0.9300 . ?
C7 C11 1.379(8) . ?
C8 H8 0.9300 . ?
C8 C12 1.370(9) . ?
C9 C19 1.389(9) . ?
C10 H10 0.9300 . ?
C10 C14 1.387(10) . ?
C11 C12 1.377(9) . ?
C12 H12 0.9300 . ?
C13 C16 1.372(9) . ?
C13 C17 1.392(10) . ?
C14 N18 1.422(10) . ?
C14 C23 1.377(11) . ?
C15 H15 0.9300 . ?
C16 C21 1.411(10) . ?
C17 H17 0.9300 . ?
C17 C24 1.373(10) . ?
N18 O19 1.296(10) . ?
N18 O21 1.239(9) . ?
C19 H19 0.9300 . ?
C19 C23 1.374(10) . ?
O18 H18A 0.8497 . ?
O18 H18B 0.8499 . ?
N20 C22 1.497(10) . ?
N20 O20 1.212(10) . ?
N20 O22 1.187(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.362(11) . ?
C22 C24 1.364(11) . ?
C23 H23 0.9300 . ?
C24 H24 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 Te01 O5 180.0(2) . 3_666 ?
O5 Te01 O12 85.26(16) 3_666 3_666 ?
O5 Te01 O12 94.74(16) 3_666 . ?
O5 Te01 O12 94.74(16) . 3_666 ?
O5 Te01 O12 85.26(16) . . ?
O5 Te01 O4 85.54(15) 3_666 . ?
O5 Te01 O4 94.46(15) 3_666 3_666 ?
O5 Te01 O4 85.54(15) . 3_666 ?
O5 Te01 O4 94.46(15) . . ?
O12 Te01 O12 180.0 3_666 . ?
O12 Te01 O4 85.51(16) . . ?
O12 Te01 O4 94.49(16) 3_666 . ?
O12 Te01 O4 94.49(16) . 3_666 ?
O12 Te01 O4 85.51(16) 3_666 3_666 ?
O4 Te01 O4 180.0 . 3_666 ?
O5 Mo02 O12 70.50(13) . . ?
O3 Mo02 O5 85.02(15) . . ?
O3 Mo02 O12 75.16(15) . . ?
O3 Mo02 O8 153.71(17) . . ?
O1 Mo02 O5 92.92(16) . . ?
O1 Mo02 O12 162.37(17) . . ?
O1 Mo02 O3 98.07(17) . . ?
O1 Mo02 O8 98.85(17) . . ?
O7 Mo02 O5 159.00(18) . . ?
O7 Mo02 O12 91.34(17) . . ?
O7 Mo02 O3 100.82(19) . . ?
O7 Mo02 O1 106.0(2) . . ?
O7 Mo02 O8 93.66(19) . . ?
O8 Mo02 O5 74.17(15) . . ?
O8 Mo02 O12 82.74(15) . . ?
O3 Mo03 O12 72.82(15) . . ?
O3 Mo03 O4 84.08(15) . . ?
O3 Mo03 O6 150.34(17) . 3_666 ?
O4 Mo03 O12 69.13(13) . . ?
O6 Mo03 O12 81.70(15) 3_666 . ?
O6 Mo03 O4 72.64(15) 3_666 . ?
O10 Mo03 O12 159.42(18) . . ?
O10 Mo03 O3 98.93(19) . . ?
O10 Mo03 O4 91.58(18) . . ?
O10 Mo03 O6 99.82(19) . 3_666 ?
O10 Mo03 O2 106.2(2) . . ?
O2 Mo03 O12 94.08(17) . . ?
O2 Mo03 O3 101.70(19) . . ?
O2 Mo03 O4 160.02(18) . . ?
O2 Mo03 O6 94.88(19) . 3_666 ?
O4 Mo04 O5 69.59(13) 3_666 . ?
O6 Mo04 O5 84.05(15) . . ?
O6 Mo04 O4 72.75(14) . 3_666 ?
O8 Mo04 O5 73.32(15) . . ?
O8 Mo04 O4 83.24(15) . 3_666 ?
O8 Mo04 O6 151.60(16) . . ?
O9 Mo04 O5 91.94(17) . . ?
O9 Mo04 O4 159.01(18) . 3_666 ?
O9 Mo04 O6 96.17(19) . . ?
O9 Mo04 O8 101.42(19) . . ?
O9 Mo04 O11 106.1(2) . . ?
O11 Mo04 O5 161.15(17) . . ?
O11 Mo04 O4 93.46(17) . 3_666 ?
O11 Mo04 O6 99.11(19) . . ?
O11 Mo04 O8 97.22(19) . . ?
O1 Cu1 N1 86.38(18) . . ?
O1 Cu1 N2 87.68(18) . . ?
O1 Cu1 O1W 179.4(2) . . ?
O1 Cu1 O2W 86.81(18) . . ?
N1 Cu1 N2 172.83(19) . . ?
N1 Cu1 O2W 91.7(2) . . ?
N2 Cu1 O2W 92.0(2) . . ?
O1W Cu1 N1 94.1(2) . . ?
O1W Cu1 N2 91.8(2) . . ?
O1W Cu1 O2W 93.0(2) . . ?
Te01 O5 Mo02 102.91(15) . . ?
Te01 O5 Mo04 102.77(16) . . ?
Mo02 O5 Mo04 92.34(14) . . ?
Te01 O12 Mo02 101.32(15) . . ?
Te01 O12 Mo03 101.21(16) . . ?
Mo02 O12 Mo03 90.48(14) . . ?
Mo02 O3 Mo03 117.88(19) . . ?
Te01 O4 Mo03 104.13(16) . . ?
Te01 O4 Mo04 102.10(16) . 3_666 ?
Mo03 O4 Mo04 93.43(13) . 3_666 ?
Mo02 O1 Cu1 162.5(3) . . ?
Mo04 O6 Mo03 116.26(18) . 3_666 ?
Mo04 O8 Mo02 115.04(19) . . ?
C1 N1 Cu1 118.7(4) . . ?
C1 N1 C2 104.9(5) . . ?
C2 N1 Cu1 135.6(4) . . ?
C3 N2 Cu1 123.3(4) . . ?
C3 N2 C4 104.4(5) . . ?
C4 N2 Cu1 131.0(4) . . ?
C1 N3 H3 126.2 . . ?
C1 N3 C5 107.6(5) . . ?
C5 N3 H3 126.2 . . ?
H13A O13 H13B 104.5 . . ?
Cu1 O1W H1WA 127.2 . . ?
Cu1 O1W H1WB 128.2 . . ?
H1WA O1W H1WB 104.4 . . ?
C3 N4 H4 125.9 . . ?
C3 N4 C9 108.3(5) . . ?
C9 N4 H4 125.9 . . ?
C13 N5 H5 125.9 . . ?
C15 N5 H5 125.9 . . ?
C15 N5 C13 108.2(6) . . ?
N1 C1 N3 113.0(5) . . ?
N1 C1 H1 123.5 . . ?
N3 C1 H1 123.5 . . ?
N1 C2 C5 110.0(5) . . ?
N1 C2 C7 130.6(5) . . ?
C7 C2 C5 119.4(5) . . ?
N2 C3 N4 113.4(6) . . ?
N2 C3 H3A 123.3 . . ?
N4 C3 H3A 123.3 . . ?
Cu1 O2W H2WA 123.8 . . ?
Cu1 O2W H2WB 124.1 . . ?
H2WA O2W H2WB 104.5 . . ?
N2 C4 C9 108.9(5) . . ?
N2 C4 C10 131.5(6) . . ?
C10 C4 C9 119.5(6) . . ?
N3 C5 C2 104.5(5) . . ?
C8 C5 N3 131.6(6) . . ?
C8 C5 C2 123.9(5) . . ?
O16 N6 O17 121.9(6) . . ?
O16 N6 C11 120.2(6) . . ?
O17 N6 C11 117.8(6) . . ?
C15 N7 H7A 125.5 . . ?
C15 N7 C16 109.0(6) . . ?
C16 N7 H7A 125.5 . . ?
C2 C7 H7 122.5 . . ?
C11 C7 C2 115.1(6) . . ?
C11 C7 H7 122.5 . . ?
C5 C8 H8 121.7 . . ?
C12 C8 C5 116.6(6) . . ?
C12 C8 H8 121.7 . . ?
N4 C9 C4 105.0(5) . . ?
N4 C9 C19 131.6(6) . . ?
C19 C9 C4 123.3(6) . . ?
C4 C10 H10 122.5 . . ?
C14 C10 C4 115.1(6) . . ?
C14 C10 H10 122.5 . . ?
C7 C11 N6 118.0(6) . . ?
C12 C11 N6 116.8(6) . . ?
C12 C11 C7 125.3(6) . . ?
C8 C12 C11 119.7(6) . . ?
C8 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N5 C13 C17 130.1(7) . . ?
C16 C13 N5 107.6(6) . . ?
C16 C13 C17 122.3(7) . . ?
C10 C14 N18 119.9(8) . . ?
C23 C14 C10 125.8(7) . . ?
C23 C14 N18 114.2(7) . . ?
N5 C15 N7 109.6(7) . . ?
N5 C15 H15 125.2 . . ?
N7 C15 H15 125.2 . . ?
N7 C16 C21 133.8(7) . . ?
C13 C16 N7 105.6(6) . . ?
C13 C16 C21 120.6(7) . . ?
C13 C17 H17 121.6 . . ?
C24 C17 C13 116.7(7) . . ?
C24 C17 H17 121.6 . . ?
O19 N18 C14 117.9(8) . . ?
O21 N18 C14 117.0(8) . . ?
O21 N18 O19 125.1(8) . . ?
C9 C19 H19 121.5 . . ?
C23 C19 C9 117.1(7) . . ?
C23 C19 H19 121.5 . . ?
H18A O18 H18B 104.5 . . ?
O20 N20 C22 116.0(9) . . ?
O22 N20 C22 119.4(10) . . ?
O22 N20 O20 124.6(10) . . ?
C16 C21 H21 122.3 . . ?
C22 C21 C16 115.4(7) . . ?
C22 C21 H21 122.3 . . ?
C21 C22 N20 116.4(8) . . ?
C21 C22 C24 124.4(7) . . ?
C24 C22 N20 119.2(8) . . ?
C14 C23 H23 120.5 . . ?
C19 C23 C14 119.1(7) . . ?
C19 C23 H23 120.5 . . ?
C17 C24 H24 119.7 . . ?
C22 C24 C17 120.6(8) . . ?
C22 C24 H24 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N3 -171.3(4) . . . . ?
Cu1 N1 C2 C5 168.6(5) . . . . ?
Cu1 N1 C2 C7 -11.2(10) . . . . ?
Cu1 N2 C3 N4 168.0(4) . . . . ?
Cu1 N2 C4 C9 -165.8(5) . . . . ?
Cu1 N2 C4 C10 16.9(10) . . . . ?
O5 Mo02 O1 Cu1 177.3(8) . . . . ?
O12 Mo02 O1 Cu1 157.9(5) . . . . ?
O3 Mo02 O1 Cu1 91.9(8) . . . . ?
O7 Mo02 O1 Cu1 -11.8(8) . . . . ?
O8 Mo02 O1 Cu1 -108.3(8) . . . . ?
N1 C2 C5 N3 0.7(7) . . . . ?
N1 C2 C5 C8 -179.2(6) . . . . ?
N1 C2 C7 C11 -179.8(6) . . . . ?
N2 C4 C9 N4 -1.5(7) . . . . ?
N2 C4 C9 C19 -179.7(7) . . . . ?
N2 C4 C10 C14 176.8(7) . . . . ?
N3 C5 C8 C12 -179.9(7) . . . . ?
N4 C9 C19 C23 -175.4(7) . . . . ?
N5 C13 C16 N7 0.8(8) . . . . ?
N5 C13 C16 C21 179.7(6) . . . . ?
N5 C13 C17 C24 179.8(7) . . . . ?
C1 N1 C2 C5 -0.5(7) . . . . ?
C1 N1 C2 C7 179.7(7) . . . . ?
C1 N3 C5 C2 -0.7(7) . . . . ?
C1 N3 C5 C8 179.3(7) . . . . ?
C2 N1 C1 N3 0.0(7) . . . . ?
C2 C5 C8 C12 0.0(10) . . . . ?
C2 C7 C11 N6 179.3(6) . . . . ?
C2 C7 C11 C12 -2.2(10) . . . . ?
C3 N2 C4 C9 1.0(7) . . . . ?
C3 N2 C4 C10 -176.2(7) . . . . ?
C3 N4 C9 C4 1.3(7) . . . . ?
C3 N4 C9 C19 179.3(8) . . . . ?
C4 N2 C3 N4 -0.2(7) . . . . ?
C4 C9 C19 C23 2.3(11) . . . . ?
C4 C10 C14 N18 -174.0(6) . . . . ?
C4 C10 C14 C23 2.2(11) . . . . ?
C5 N3 C1 N1 0.4(7) . . . . ?
C5 C2 C7 C11 0.4(9) . . . . ?
C5 C8 C12 C11 -1.7(11) . . . . ?
N6 C11 C12 C8 -178.6(6) . . . . ?
N7 C16 C21 C22 179.2(8) . . . . ?
O16 N6 C11 C7 159.7(7) . . . . ?
O16 N6 C11 C12 -19.0(11) . . . . ?
O17 N6 C11 C7 -21.1(10) . . . . ?
O17 N6 C11 C12 160.3(7) . . . . ?
C7 C2 C5 N3 -179.4(5) . . . . ?
C7 C2 C5 C8 0.6(10) . . . . ?
C7 C11 C12 C8 2.9(12) . . . . ?
C9 N4 C3 N2 -0.8(8) . . . . ?
C9 C4 C10 C14 -0.2(9) . . . . ?
C9 C19 C23 C14 -0.4(12) . . . . ?
C10 C4 C9 N4 176.2(6) . . . . ?
C10 C4 C9 C19 -2.0(11) . . . . ?
C10 C14 N18 O19 178.4(8) . . . . ?
C10 C14 N18 O21 0.9(12) . . . . ?
C10 C14 C23 C19 -2.0(13) . . . . ?
C13 N5 C15 N7 1.3(8) . . . . ?
C13 C16 C21 C22 0.7(11) . . . . ?
C13 C17 C24 C22 0.2(12) . . . . ?
C15 N5 C13 C16 -1.3(8) . . . . ?
C15 N5 C13 C17 178.8(8) . . . . ?
C15 N7 C16 C13 -0.1(8) . . . . ?
C15 N7 C16 C21 -178.7(8) . . . . ?
C16 N7 C15 N5 -0.8(9) . . . . ?
C16 C13 C17 C24 0.0(11) . . . . ?
C16 C21 C22 N20 -178.8(6) . . . . ?
C16 C21 C22 C24 -0.6(12) . . . . ?
C17 C13 C16 N7 -179.3(7) . . . . ?
C17 C13 C16 C21 -0.5(11) . . . . ?
N18 C14 C23 C19 174.5(7) . . . . ?
N20 C22 C24 C17 178.2(7) . . . . ?
C21 C22 C24 C17 0.1(13) . . . . ?
C23 C14 N18 O19 1.7(11) . . . . ?
C23 C14 N18 O21 -175.7(9) . . . . ?
O20 N20 C22 C21 -173.5(8) . . . . ?
O20 N20 C22 C24 8.2(12) . . . . ?
O22 N20 C22 C21 4.5(12) . . . . ?
O22 N20 C22 C24 -173.7(9) . . . . ?

_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 2302143'
loop_
_audit_author_name
_audit_author_address
'juju liang'
;Bohai university
China
;
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_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         
'C28 H20 Cu2 Mo8 N12 O37, 2(C7 H5 N3 O2), 4(H2 O)'
_chemical_formula_sum            'C42 H38 Cu2 Mo8 N18 O45'
_chemical_formula_weight         2409.50
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3920(6)
_cell_length_b                   13.5995(9)
_cell_length_c                   13.6869(9)
_cell_angle_alpha                82.7660(10)
_cell_angle_beta                 83.5230(10)
_cell_angle_gamma                89.4650(10)
_cell_volume                     1723.17(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.129
_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    2.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1170
_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  0.0160
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         1.509
_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 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7171
_reflns_number_total             8448
_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+ 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         1.425
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+3.0482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O01A \\sim O00X \\sim N4: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
N6 \\sim O01L \\sim C12 \\sim O011: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.001 within 2A
3.a Free rotating group:
 O5(H5a,H5b), O4(H4a,H4b)
3.b Rotating group:
 O1W(H1Wa,H1Wb)
3.c Aromatic/amide H refined with riding coordinates:
 N8(H8a), C13(H13), C1(H1), C8(H8), C11(H11), C6(H6), C20(H20), C10(H10),
 C4(H4), C3(H3), C15(H15), C18(H18), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.63260(3) 0.05161(2) 1.05818(2) 0.01378(6) Uani 1 1 d . . . . .
Mo02 Mo 0.11049(3) 0.11084(2) 1.01396(2) 0.01538(6) Uani 1 1 d . . . . .
Mo03 Mo 0.39021(3) 0.20276(2) 0.86812(2) 0.01903(7) Uani 1 1 d . . . . .
Mo04 Mo 0.67550(3) 0.06770(2) 0.81725(2) 0.01865(7) Uani 1 1 d . . . . .
Cu1 Cu 0.01569(4) 0.24308(3) 0.79222(3) 0.02000(9) Uani 1 1 d . . . . .
O006 O 0.7455(2) -0.00457(17) 0.93042(17) 0.0176(5) Uani 1 1 d . . . . .
O007 O 0.5239(2) 0.09176(16) 0.94489(16) 0.0158(4) Uani 1 1 d . . . . .
O008 O 0.2807(2) 0.19926(17) 0.99190(17) 0.0190(5) Uani 1 1 d . . . . .
O009 O 0.7363(2) -0.05683(17) 1.11388(17) 0.0174(5) Uani 1 1 d . . . . .
O00A O 0.5095(2) 0.13427(19) 0.76394(17) 0.0227(5) Uani 1 1 d . . . . .
O00B O 0.000000 0.000000 1.000000 0.0252(8) Uani 1 2 d S . P . .
O00C O 0.4923(2) 0.06274(18) 1.15224(17) 0.0216(5) Uani 1 1 d . . . . .
O3 O 0.0228(2) 0.18978(18) 0.92957(18) 0.0218(5) Uani 1 1 d . . . . .
O1W O 0.0770(3) 0.10657(19) 0.7482(2) 0.0289(6) Uani 1 1 d . . . . .
H1WA H 0.134631 0.078744 0.786647 0.043 Uiso 1 1 d R U . . .
H1WB H 0.126138 0.115660 0.691625 0.043 Uiso 1 1 d R U . . .
O00F O 0.0475(3) 0.13873(19) 1.12805(18) 0.0256(5) Uani 1 1 d . . . . .
O00G O 0.7366(3) 0.15056(19) 1.0610(2) 0.0291(6) Uani 1 1 d . . . . .
O2 O 0.2690(3) 0.25149(19) 0.78946(19) 0.0256(5) Uani 1 1 d . . . . .
O1 O 0.7830(3) 0.1712(2) 0.8047(2) 0.0334(6) Uani 1 1 d . . . . .
O00J O 0.5033(3) 0.29815(19) 0.8749(2) 0.0306(6) Uani 1 1 d . . . . .
N1 N -0.0532(3) 0.3694(2) 0.8394(2) 0.0255(6) Uani 1 1 d . . . . .
O00L O 0.7434(3) 0.0049(2) 0.7226(2) 0.0401(7) Uani 1 1 d . . . . .
N3 N 0.1313(4) 0.3565(3) 0.5000(2) 0.0321(7) Uani 1 1 d . . . . .
N2 N 0.0285(3) 0.3043(2) 0.6523(2) 0.0236(6) Uani 1 1 d . . . . .
N5 N -0.2011(4) 0.4792(3) 0.9033(3) 0.0385(8) Uani 1 1 d . . . . .
N8 N 0.4687(4) 0.1233(3) 0.5776(3) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.467899 0.120180 0.640786 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0251(4) 0.4544(3) 0.8443(3) 0.0264(8) Uani 1 1 d . . . . .
O00T O 1.0167(4) 0.1120(3) 0.5272(3) 0.0584(10) Uani 1 1 d . . . . .
C21 C 0.5885(4) 0.1279(3) 0.5077(3) 0.0288(8) Uani 1 1 d . . . . .
N9 N 0.9801(4) 0.1308(3) 0.4447(3) 0.0434(9) Uani 1 1 d . . . . .
C7 C -0.0794(4) 0.3365(3) 0.5937(3) 0.0252(7) Uani 1 1 d . . . . .
O00X O -0.5259(4) 0.3871(3) 0.4826(3) 0.0607(9) Uani 1 1 d . U . . .
N7 N 0.3940(4) 0.1303(3) 0.4302(3) 0.0501(11) Uani 1 1 d . . . . .
N4 N -0.4571(4) 0.3772(3) 0.5539(3) 0.0497(9) Uani 1 1 d . U . . .
C13 C 0.1698(5) 0.4749(3) 0.8187(3) 0.0306(8) Uani 1 1 d . . . . .
H13 H 0.233473 0.429574 0.792739 0.037 Uiso 1 1 calc R U . . .
O011 O 0.4437(5) 0.5327(3) 0.7738(4) 0.0754(8) Uani 1 1 d . U . . .
C9 C -0.0685(5) 0.5235(3) 0.8843(3) 0.0362(10) Uani 1 1 d . . . . .
C1 C 0.1490(4) 0.3188(3) 0.5933(3) 0.0278(8) Uani 1 1 d . . . . .
H1 H 0.238455 0.304326 0.614283 0.033 Uiso 1 1 calc R U . . .
C8 C -0.1858(4) 0.3876(3) 0.8753(3) 0.0329(9) Uani 1 1 d . . . . .
H8 H -0.260674 0.342235 0.880814 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2121(6) 0.5684(4) 0.8348(5) 0.0589(10) Uani 1 1 d . U . . .
O016 O 1.0644(4) 0.1516(4) 0.3716(3) 0.0839(14) Uani 1 1 d . . . . .
C2 C -0.0130(4) 0.3684(3) 0.4977(3) 0.0290(8) Uani 1 1 d . . . . .
C5 C -0.3007(4) 0.3760(3) 0.5358(3) 0.0311(8) Uani 1 1 d . . . . .
C11 C 0.1207(6) 0.6388(3) 0.8736(4) 0.0497(13) Uani 1 1 d . . . . .
H11 H 0.156304 0.700434 0.881763 0.060 Uiso 1 1 calc R U . . .
O01A O -0.5128(4) 0.3686(3) 0.6387(3) 0.0682(10) Uani 1 1 d . U . . .
C6 C -0.2262(4) 0.3413(3) 0.6154(3) 0.0286(8) Uani 1 1 d . . . . .
H6 H -0.272095 0.322628 0.678760 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7333(4) 0.1268(3) 0.5195(3) 0.0282(8) Uani 1 1 d . . . . .
H20 H 0.765697 0.122807 0.581574 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8258(4) 0.1320(3) 0.4338(3) 0.0323(9) Uani 1 1 d . . . . .
N6 N 0.3629(6) 0.5947(4) 0.8068(4) 0.0736(8) Uani 1 1 d . U . . .
C10 C -0.0208(6) 0.6171(3) 0.8994(4) 0.0460(12) Uani 1 1 d . . . . .
H10 H -0.083441 0.662655 0.926129 0.055 Uiso 1 1 calc R U . . .
C4 C -0.2361(5) 0.4074(3) 0.4410(3) 0.0393(10) Uani 1 1 d . . . . .
H4 H -0.292287 0.430918 0.391357 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5430(5) 0.1334(3) 0.4143(3) 0.0393(10) Uani 1 1 d . . . . .
C3 C -0.0916(5) 0.4039(3) 0.4200(3) 0.0397(10) Uani 1 1 d . . . . .
H3 H -0.046791 0.424245 0.356591 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3559(5) 0.1247(4) 0.5274(4) 0.0493(12) Uani 1 1 d . . . . .
H15 H 0.261482 0.122058 0.556586 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7821(6) 0.1385(4) 0.3391(3) 0.0464(12) Uani 1 1 d . . . . .
H18 H 0.849529 0.142784 0.283489 0.056 Uiso 1 1 calc R U . . .
O01L O 0.4039(5) 0.6760(3) 0.8187(4) 0.0779(8) Uani 1 1 d . U . . .
C17 C 0.6378(6) 0.1386(4) 0.3291(3) 0.0500(13) Uani 1 1 d . . . . .
H17 H 0.605438 0.142050 0.266984 0.060 Uiso 1 1 calc R U . . .
O5 O 1.2977(4) 0.2179(3) 0.2241(3) 0.0603(10) Uani 1 1 d G . . . .
H5A H 1.320804 0.250764 0.167620 0.090 Uiso 1 1 d G U . . .
H5B H 1.229741 0.180285 0.215216 0.090 Uiso 1 1 d G U . . .
O4 O 0.2715(4) 0.3938(3) 0.3147(3) 0.0577(10) Uani 1 1 d G . . . .
H4A H 0.251024 0.370752 0.375286 0.086 Uiso 1 1 d G U . . .
H4B H 0.274233 0.343189 0.283926 0.086 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O006 2.161(2) . ?
Mo01 O007 1.969(2) . ?
Mo01 O007 2.460(2) 2_657 ?
Mo01 O009 1.888(2) . ?
Mo01 O00C 1.755(2) . ?
Mo01 O00G 1.677(2) . ?
Mo02 O006 2.102(2) 2_657 ?
Mo02 O008 1.982(2) . ?
Mo02 O009 2.325(2) 2_657 ?
Mo02 O00B 1.8794(3) . ?
Mo02 O3 1.747(2) . ?
Mo02 O00F 1.694(2) . ?
Mo03 O007 2.196(2) . ?
Mo03 O008 1.876(2) . ?
Mo03 O009 2.295(2) 2_657 ?
Mo03 O00A 2.027(2) . ?
Mo03 O2 1.725(2) . ?
Mo03 O00J 1.703(3) . ?
Mo04 O006 1.906(2) . ?
Mo04 O007 2.182(2) . ?
Mo04 O00A 1.962(2) . ?
Mo04 O00C 2.350(2) 2_657 ?
Mo04 O1 1.720(3) . ?
Mo04 O00L 1.702(3) . ?
Cu1 O3 1.936(2) . ?
Cu1 O1W 2.080(3) . ?
Cu1 O2 2.379(2) . ?
Cu1 O1 2.382(3) 1_455 ?
Cu1 N1 1.988(3) . ?
Cu1 N2 1.981(3) . ?
O1W H1WA 0.8508 . ?
O1W H1WB 0.8505 . ?
N1 C14 1.388(5) . ?
N1 C8 1.319(5) . ?
N3 C1 1.342(5) . ?
N3 C2 1.367(5) . ?
N2 C7 1.397(4) . ?
N2 C1 1.315(5) . ?
N5 C9 1.372(6) . ?
N5 C8 1.350(5) . ?
N8 H8A 0.8600 . ?
N8 C21 1.389(5) . ?
N8 C15 1.324(5) . ?
C14 C13 1.387(6) . ?
C14 C9 1.400(6) . ?
O00T N9 1.213(5) . ?
C21 C20 1.388(5) . ?
C21 C16 1.385(5) . ?
N9 O016 1.209(5) . ?
N9 C19 1.472(5) . ?
C7 C2 1.407(5) . ?
C7 C6 1.380(5) . ?
O00X N4 1.223(5) . ?
N7 C16 1.392(6) . ?
N7 C15 1.331(7) . ?
N4 C5 1.463(5) . ?
N4 O01A 1.210(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(6) . ?
O011 N6 1.223(6) . ?
C9 C10 1.401(6) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C12 C11 1.395(8) . ?
C12 N6 1.461(7) . ?
C2 C3 1.396(5) . ?
C5 C6 1.391(5) . ?
C5 C4 1.386(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.362(7) . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(5) . ?
C19 C18 1.395(6) . ?
N6 O01L 1.210(6) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.357(6) . ?
C16 C17 1.381(7) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.377(7) . ?
C17 H17 0.9300 . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8502 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8495 . ?

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
O006 Mo01 O007 82.28(8) . 2_657 ?
O007 Mo01 O006 72.64(9) . . ?
O007 Mo01 O007 76.24(9) . 2_657 ?
O009 Mo01 O006 76.45(9) . . ?
O009 Mo01 O007 76.25(8) . 2_657 ?
O009 Mo01 O007 140.80(10) . . ?
O00C Mo01 O006 157.23(10) . . ?
O00C Mo01 O007 75.43(9) . 2_657 ?
O00C Mo01 O007 97.24(10) . . ?
O00C Mo01 O009 102.24(11) . . ?
O00G Mo01 O006 98.60(11) . . ?
O00G Mo01 O007 103.39(11) . . ?
O00G Mo01 O007 178.92(10) . 2_657 ?
O00G Mo01 O009 104.55(11) . . ?
O00G Mo01 O00C 103.64(12) . . ?
O006 Mo02 O009 68.99(8) 2_657 2_657 ?
O008 Mo02 O006 83.80(9) . 2_657 ?
O008 Mo02 O009 72.98(9) . 2_657 ?
O00B Mo02 O006 84.24(6) . 2_657 ?
O00B Mo02 O008 156.60(7) . . ?
O00B Mo02 O009 83.97(6) . 2_657 ?
O3 Mo02 O006 160.22(10) . 2_657 ?
O3 Mo02 O008 91.10(10) . . ?
O3 Mo02 O009 91.23(10) . 2_657 ?
O3 Mo02 O00B 93.41(8) . . ?
O00F Mo02 O006 93.33(10) . 2_657 ?
O00F Mo02 O008 97.49(11) . . ?
O00F Mo02 O009 160.41(10) . 2_657 ?
O00F Mo02 O00B 103.21(9) . . ?
O00F Mo02 O3 106.30(12) . . ?
O007 Mo03 O009 74.57(8) . 2_657 ?
O008 Mo03 O007 84.93(9) . . ?
O008 Mo03 O009 75.56(9) . 2_657 ?
O008 Mo03 O00A 150.99(10) . . ?
O00A Mo03 O007 72.13(9) . . ?
O00A Mo03 O009 81.28(9) . 2_657 ?
O2 Mo03 O007 158.79(11) . . ?
O2 Mo03 O008 101.32(11) . . ?
O2 Mo03 O009 87.27(10) . 2_657 ?
O2 Mo03 O00A 94.69(11) . . ?
O00J Mo03 O007 93.57(11) . . ?
O00J Mo03 O008 99.75(12) . . ?
O00J Mo03 O009 167.47(11) . 2_657 ?
O00J Mo03 O00A 99.18(12) . . ?
O00J Mo03 O2 105.13(12) . . ?
O006 Mo04 O007 73.34(9) . . ?
O006 Mo04 O00A 145.61(10) . . ?
O006 Mo04 O00C 80.80(9) . 2_657 ?
O007 Mo04 O00C 71.10(8) . 2_657 ?
O00A Mo04 O007 73.66(9) . . ?
O00A Mo04 O00C 79.67(9) . 2_657 ?
O1 Mo04 O006 99.25(11) . . ?
O1 Mo04 O007 101.73(12) . . ?
O1 Mo04 O00A 96.61(11) . . ?
O1 Mo04 O00C 172.57(11) . 2_657 ?
O00L Mo04 O006 103.37(12) . . ?
O00L Mo04 O007 154.28(13) . . ?
O00L Mo04 O00A 102.09(12) . . ?
O00L Mo04 O00C 83.18(13) . 2_657 ?
O00L Mo04 O1 103.97(15) . . ?
O3 Cu1 O1W 90.31(10) . . ?
O3 Cu1 O2 83.48(9) . . ?
O3 Cu1 O1 87.65(10) . 1_455 ?
O3 Cu1 N1 87.81(11) . . ?
O3 Cu1 N2 173.87(11) . . ?
O1W Cu1 O2 78.62(10) . . ?
O1W Cu1 O1 82.13(10) . 1_455 ?
O2 Cu1 O1 158.71(9) . 1_455 ?
N1 Cu1 O1W 176.47(12) . . ?
N1 Cu1 O2 104.11(11) . . ?
N1 Cu1 O1 94.80(12) . 1_455 ?
N2 Cu1 O1W 90.94(12) . . ?
N2 Cu1 O2 90.89(11) . . ?
N2 Cu1 O1 98.47(11) . 1_455 ?
N2 Cu1 N1 91.24(13) . . ?
Mo02 O006 Mo01 106.01(10) 2_657 . ?
Mo04 O006 Mo01 106.25(10) . . ?
Mo04 O006 Mo02 147.67(13) . 2_657 ?
Mo01 O007 Mo01 103.76(9) . 2_657 ?
Mo01 O007 Mo03 148.52(12) . . ?
Mo01 O007 Mo04 103.23(9) . . ?
Mo03 O007 Mo01 96.60(8) . 2_657 ?
Mo04 O007 Mo01 97.38(8) . 2_657 ?
Mo04 O007 Mo03 97.58(9) . . ?
Mo03 O008 Mo02 115.95(11) . . ?
Mo01 O009 Mo02 107.37(10) . 2_657 ?
Mo01 O009 Mo03 112.30(10) . 2_657 ?
Mo03 O009 Mo02 90.14(8) 2_657 2_657 ?
Mo04 O00A Mo03 111.30(11) . . ?
Mo02 O00B Mo02 180.0 . 2_557 ?
Mo01 O00C Mo04 115.80(11) . 2_657 ?
Mo02 O3 Cu1 146.55(14) . . ?
Cu1 O1W H1WA 109.4 . . ?
Cu1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.4 . . ?
Mo03 O2 Cu1 134.59(13) . . ?
Mo04 O1 Cu1 149.68(15) . 1_655 ?
C14 N1 Cu1 128.4(3) . . ?
C8 N1 Cu1 125.6(3) . . ?
C8 N1 C14 105.9(3) . . ?
C1 N3 C2 106.1(3) . . ?
C7 N2 Cu1 130.3(2) . . ?
C1 N2 Cu1 124.3(2) . . ?
C1 N2 C7 105.3(3) . . ?
C8 N5 C9 106.7(3) . . ?
C21 N8 H8A 126.9 . . ?
C15 N8 H8A 126.9 . . ?
C15 N8 C21 106.2(4) . . ?
N1 C14 C9 108.0(4) . . ?
C13 C14 N1 130.4(4) . . ?
C13 C14 C9 121.6(4) . . ?
C20 C21 N8 130.5(4) . . ?
C16 C21 N8 108.6(4) . . ?
C16 C21 C20 120.9(4) . . ?
O00T N9 C19 118.4(4) . . ?
O016 N9 O00T 122.8(4) . . ?
O016 N9 C19 118.7(4) . . ?
N2 C7 C2 107.4(3) . . ?
C6 C7 N2 131.7(3) . . ?
C6 C7 C2 120.9(3) . . ?
C15 N7 C16 107.8(4) . . ?
O00X N4 C5 118.5(4) . . ?
O01A N4 O00X 122.9(4) . . ?
O01A N4 C5 118.6(4) . . ?
C14 C13 H13 122.6 . . ?
C12 C13 C14 114.7(4) . . ?
C12 C13 H13 122.6 . . ?
N5 C9 C14 106.7(4) . . ?
N5 C9 C10 131.7(4) . . ?
C14 C9 C10 121.6(4) . . ?
N3 C1 H1 123.0 . . ?
N2 C1 N3 114.0(3) . . ?
N2 C1 H1 123.0 . . ?
N1 C8 N5 112.7(4) . . ?
N1 C8 H8 123.7 . . ?
N5 C8 H8 123.7 . . ?
C13 C12 C11 124.7(5) . . ?
C13 C12 N6 117.0(5) . . ?
C11 C12 N6 118.4(5) . . ?
N3 C2 C7 107.2(3) . . ?
N3 C2 C3 130.7(4) . . ?
C3 C2 C7 122.1(4) . . ?
C6 C5 N4 117.2(4) . . ?
C4 C5 N4 118.6(4) . . ?
C4 C5 C6 124.2(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C7 C6 C5 115.3(4) . . ?
C7 C6 H6 122.4 . . ?
C5 C6 H6 122.4 . . ?
C21 C20 H20 122.0 . . ?
C19 C20 C21 115.9(4) . . ?
C19 C20 H20 122.0 . . ?
C20 C19 N9 116.8(4) . . ?
C20 C19 C18 124.0(4) . . ?
C18 C19 N9 119.2(4) . . ?
O011 N6 C12 118.5(5) . . ?
O01L N6 O011 122.5(5) . . ?
O01L N6 C12 119.0(5) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 C9 117.4(4) . . ?
C11 C10 H10 121.3 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C21 C16 N7 105.5(4) . . ?
C17 C16 C21 122.3(4) . . ?
C17 C16 N7 132.2(4) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 H3 121.5 . . ?
N8 C15 N7 111.9(4) . . ?
N8 C15 H15 124.0 . . ?
N7 C15 H15 124.0 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 H17 121.1 . . ?
H5A O5 H5B 104.5 . . ?
H4A O4 H4B 104.5 . . ?

_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 0.500 0.000 31.8 16.7 ?

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