# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1998302'
loop_
_audit_author_name
_audit_author_address
ziweiwie
;Bohai University
China
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, C24 H24 Cu2 N12 O4, 4(H2 O), 2(O)'
_chemical_formula_sum            'C24 H32 Cu2 Mo8 N12 O36'
_chemical_formula_weight         1959.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8962(13)
_cell_length_b                   15.3037(13)
_cell_length_c                   19.8840(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.126(2)
_cell_angle_gamma                90
_cell_volume                     5061.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2704
_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    2.850
_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    2.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18369
_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         28.275
_diffrn_reflns_theta_min         1.808
_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 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                4215
_reflns_number_total             6281
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.991
_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)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1), C4(H4), N6(H6), C5(H5A), C8(H8), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.17321(3) 0.28544(3) 0.54800(2) 0.02026(11) Uani 1 1 d . . . . .
Mo2 Mo 0.11469(3) 0.21749(3) 0.39535(2) 0.02342(12) Uani 1 1 d . . . . .
Mo3 Mo 0.27989(3) 0.43205(3) 0.49150(2) 0.02342(12) Uani 1 1 d . . . . .
Mo4 Mo 0.22454(3) 0.36499(3) 0.33402(2) 0.02642(12) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0250(2) Uani 1 2 d S . P . .
Cu2 Cu 0.000000 0.68742(6) 0.250000 0.0280(2) Uani 1 2 d S T P . .
O12 O 0.2616(2) 0.3658(2) 0.57331(16) 0.0230(8) Uani 1 1 d . . . . .
O14 O 0.1285(2) 0.1856(2) 0.49405(16) 0.0232(8) Uani 1 1 d . . . . .
O15 O 0.2990(2) 0.4289(2) 0.40047(17) 0.0271(9) Uani 1 1 d . . . . .
O8 O 0.1650(2) 0.2592(2) 0.32345(17) 0.0292(9) Uani 1 1 d . . . . .
O5 O 0.1766(2) 0.2374(2) 0.62794(17) 0.0255(8) Uani 1 1 d . . . . .
O2 O 0.4427(2) 0.5585(2) 0.42059(17) 0.0244(8) Uani 1 1 d . . . . .
O10 O 0.2116(2) 0.3095(2) 0.45122(16) 0.0208(8) Uani 1 1 d . . . . .
O6 O 0.0746(2) 0.1233(2) 0.35863(17) 0.0308(9) Uani 1 1 d . . . . .
O13 O 0.0926(2) 0.3519(2) 0.53861(18) 0.0310(9) Uani 1 1 d . . . . .
O1 O 0.1281(3) 0.6745(3) 0.2816(2) 0.0403(11) Uani 1 1 d . . . . .
O4 O 0.3599(2) 0.4946(2) 0.52890(18) 0.0327(9) Uani 1 1 d . . . . .
O3 O 0.2630(3) 0.3745(3) 0.26125(19) 0.0415(11) Uani 1 1 d . . . . .
O7 O 0.0348(2) 0.2850(2) 0.3919(2) 0.0369(10) Uani 1 1 d . . . . .
N1 N 0.4977(3) 0.4005(3) 0.4348(2) 0.0225(10) Uani 1 1 d . . . . .
O9 O 0.1985(2) 0.4989(3) 0.4830(2) 0.0386(10) Uani 1 1 d . . . . .
O11 O 0.1480(3) 0.4376(2) 0.3248(2) 0.0428(11) Uani 1 1 d . . . . .
N4 N 0.4953(3) 0.2838(3) 0.3285(2) 0.0245(10) Uani 1 1 d . . . . .
N5 N 0.4004(3) 0.5453(3) 0.3073(2) 0.0271(10) Uani 1 1 d . . . . .
H5 H 0.391658 0.511816 0.272052 0.033 Uiso 1 1 calc R U . . .
O3W O 0.3544(4) 0.4714(4) 0.1798(2) 0.0738(18) Uani 1 1 d G . . . .
H3WA H 0.338693 0.426079 0.156471 0.111 Uiso 1 1 d G U . . .
H3WB H 0.374747 0.503714 0.152484 0.111 Uiso 1 1 d G U . . .
N2 N 0.0291(3) 0.5907(3) 0.1845(3) 0.0382(13) Uani 1 1 d . . . . .
C1 C 0.4581(3) 0.3609(3) 0.3188(3) 0.0232(11) Uani 1 1 d . . . . .
H1 H 0.429091 0.374642 0.275940 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4319(3) 0.5133(3) 0.3662(3) 0.0211(11) Uani 1 1 d . . . . .
C3 C 0.4618(3) 0.4205(3) 0.3713(2) 0.0219(11) Uani 1 1 d . . . . .
C4 C 0.5325(3) 0.3238(3) 0.4456(3) 0.0275(12) Uani 1 1 d . . . . .
H4 H 0.557594 0.308541 0.489423 0.033 Uiso 1 1 calc R U . . .
N6 N 0.2374(3) 0.6094(3) 0.2544(3) 0.0421(13) Uani 1 1 d . . . . .
H6 H 0.256475 0.573513 0.228054 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5323(3) 0.2653(3) 0.3920(3) 0.0297(13) Uani 1 1 d . . . . .
H5A H 0.558509 0.211935 0.400646 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1595(4) 0.6216(4) 0.2461(3) 0.0311(13) Uani 1 1 d . . . . .
C7 C 0.1076(3) 0.5693(4) 0.1929(3) 0.0304(13) Uani 1 1 d . . . . .
N3 N 0.0820(4) 0.4578(4) 0.1090(3) 0.0518(15) Uani 1 1 d . . . . .
C8 C 0.1324(4) 0.5017(4) 0.1548(3) 0.0439(16) Uani 1 1 d . . . . .
H8 H 0.186626 0.486904 0.161996 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3793(4) 0.6384(4) 0.3001(3) 0.0346(14) Uani 1 1 d . . . . .
H9A H 0.387448 0.658669 0.255540 0.042 Uiso 1 1 calc R U . . .
H9B H 0.414892 0.671545 0.334447 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2925(4) 0.6555(4) 0.3076(3) 0.0460(17) Uani 1 1 d . . . . .
H10A H 0.284158 0.635842 0.352235 0.055 Uiso 1 1 calc R U . . .
H10B H 0.281672 0.717708 0.304268 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0220(4) 0.5479(4) 0.1389(3) 0.0473(18) Uani 1 1 d . . . . .
H11 H -0.076379 0.562133 0.132154 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0045(5) 0.4811(5) 0.1003(4) 0.0536(19) Uani 1 1 d . . . . .
H12 H -0.032583 0.452199 0.067711 0.064 Uiso 1 1 calc R U . . .
O2W O 0.1466(5) 0.3317(4) 0.0254(4) 0.122(3) Uani 1 1 d . U . . .
O1W O 0.2996(5) 0.3241(6) 0.1145(4) 0.121(3) Uani 1 1 d G . . . .
H1WA H 0.252784 0.321837 0.124441 0.181 Uiso 1 1 d G U . . .
H1WB H 0.291771 0.320014 0.071108 0.181 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.1964(7) . ?
Mo1 Mo3 3.2027(6) . ?
Mo1 O12 1.932(3) . ?
Mo1 O14 1.942(3) . ?
Mo1 O5 1.743(3) . ?
Mo1 O10 2.167(3) . ?
Mo1 O10 2.427(3) 7_556 ?
Mo1 O13 1.683(4) . ?
Mo2 O12 2.434(4) 7_556 ?
Mo2 O14 1.996(3) . ?
Mo2 O8 1.898(3) . ?
Mo2 O10 2.293(3) . ?
Mo2 O6 1.701(3) . ?
Mo2 O7 1.692(4) . ?
Mo3 O12 1.987(3) . ?
Mo3 O14 2.359(4) 7_556 ?
Mo3 O15 1.894(3) . ?
Mo3 O10 2.272(3) . ?
Mo3 O4 1.716(4) . ?
Mo3 O9 1.699(4) . ?
Mo4 O15 1.923(4) . ?
Mo4 O8 1.898(4) . ?
Mo4 O5 2.319(4) 7_556 ?
Mo4 O3 1.694(4) . ?
Mo4 O11 1.691(4) . ?
Cu1 O2 1.922(3) . ?
Cu1 O2 1.922(3) 5_666 ?
Cu1 N1 1.996(4) 5_666 ?
Cu1 N1 1.996(4) . ?
Cu2 O1 2.153(4) 2 ?
Cu2 O1 2.153(4) . ?
Cu2 N4 2.158(4) 4 ?
Cu2 N4 2.158(4) 3_455 ?
Cu2 N2 2.086(5) 2 ?
Cu2 N2 2.086(5) . ?
O2 C2 1.270(6) . ?
O1 C6 1.252(6) . ?
N1 C3 1.337(6) . ?
N1 C4 1.313(6) . ?
N4 C1 1.336(6) . ?
N4 C5 1.338(7) . ?
N5 H5 0.8600 . ?
N5 C2 1.295(6) . ?
N5 C9 1.469(7) . ?
O3W H3WA 0.8504 . ?
O3W H3WB 0.8506 . ?
N2 C7 1.347(7) . ?
N2 C11 1.313(8) . ?
C1 H1 0.9300 . ?
C1 C3 1.378(7) . ?
C2 C3 1.504(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(7) . ?
N6 H6 0.8600 . ?
N6 C6 1.310(7) . ?
N6 C10 1.462(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.484(8) . ?
C7 C8 1.390(8) . ?
N3 C8 1.317(8) . ?
N3 C12 1.338(9) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.523(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.399(9) . ?
C12 H12 0.9300 . ?
O1W H1WA 0.8483 . ?
O1W H1WB 0.8523 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 Mo3 89.658(16) . . ?
O12 Mo1 Mo2 123.40(9) . . ?
O12 Mo1 Mo3 35.75(10) . . ?
O12 Mo1 O14 148.50(14) . . ?
O12 Mo1 O10 77.57(13) . . ?
O12 Mo1 O10 78.28(13) . 7_556 ?
O14 Mo1 Mo2 36.31(9) . . ?
O14 Mo1 Mo3 123.08(9) . . ?
O14 Mo1 O10 77.97(12) . . ?
O14 Mo1 O10 76.48(13) . 7_556 ?
O5 Mo1 Mo2 133.16(11) . . ?
O5 Mo1 Mo3 133.23(12) . . ?
O5 Mo1 O12 97.51(15) . . ?
O5 Mo1 O14 96.85(15) . . ?
O5 Mo1 O10 81.03(14) . 7_556 ?
O5 Mo1 O10 156.13(15) . . ?
O10 Mo1 Mo2 45.82(9) . . ?
O10 Mo1 Mo2 85.71(8) 7_556 . ?
O10 Mo1 Mo3 45.15(9) . . ?
O10 Mo1 Mo3 85.50(8) 7_556 . ?
O10 Mo1 O10 75.11(13) . 7_556 ?
O13 Mo1 Mo2 88.97(12) . . ?
O13 Mo1 Mo3 91.84(12) . . ?
O13 Mo1 O12 102.58(16) . . ?
O13 Mo1 O14 100.68(16) . . ?
O13 Mo1 O5 104.60(17) . . ?
O13 Mo1 O10 99.26(15) . . ?
O13 Mo1 O10 174.06(14) . 7_556 ?
O12 Mo2 Mo1 79.56(7) 7_556 . ?
O14 Mo2 Mo1 35.18(9) . . ?
O14 Mo2 O12 70.95(12) . 7_556 ?
O14 Mo2 O10 73.97(12) . . ?
O8 Mo2 Mo1 120.07(11) . . ?
O8 Mo2 O12 83.72(14) . 7_556 ?
O8 Mo2 O14 146.36(15) . . ?
O8 Mo2 O10 77.40(13) . . ?
O10 Mo2 Mo1 42.68(8) . . ?
O10 Mo2 O12 71.93(11) . 7_556 ?
O6 Mo2 Mo1 135.76(12) . . ?
O6 Mo2 O12 85.74(16) . 7_556 ?
O6 Mo2 O14 100.58(15) . . ?
O6 Mo2 O8 99.16(16) . . ?
O6 Mo2 O10 157.63(16) . . ?
O7 Mo2 Mo1 87.21(13) . . ?
O7 Mo2 O12 166.77(15) . 7_556 ?
O7 Mo2 O14 98.28(16) . . ?
O7 Mo2 O8 102.93(18) . . ?
O7 Mo2 O10 98.09(16) . . ?
O7 Mo2 O6 104.20(19) . . ?
O12 Mo3 Mo1 34.62(10) . . ?
O12 Mo3 O14 72.77(12) . 7_556 ?
O12 Mo3 O10 74.04(12) . . ?
O14 Mo3 Mo1 79.66(8) 7_556 . ?
O15 Mo3 Mo1 121.20(10) . . ?
O15 Mo3 O12 147.82(14) . . ?
O15 Mo3 O14 83.01(14) . 7_556 ?
O15 Mo3 O10 78.65(13) . . ?
O10 Mo3 Mo1 42.55(8) . . ?
O10 Mo3 O14 72.25(12) . 7_556 ?
O4 Mo3 Mo1 133.48(12) . . ?
O4 Mo3 O12 98.86(15) . . ?
O4 Mo3 O14 85.56(15) . 7_556 ?
O4 Mo3 O15 100.07(16) . . ?
O4 Mo3 O10 157.79(16) . . ?
O9 Mo3 Mo1 87.74(13) . . ?
O9 Mo3 O12 98.56(16) . . ?
O9 Mo3 O14 167.00(16) . 7_556 ?
O9 Mo3 O15 101.06(17) . . ?
O9 Mo3 O10 96.28(17) . . ?
O9 Mo3 O4 105.7(2) . . ?
O15 Mo4 O5 76.87(14) . 7_556 ?
O8 Mo4 O15 141.21(15) . . ?
O8 Mo4 O5 78.27(15) . 7_556 ?
O3 Mo4 O15 103.89(18) . . ?
O3 Mo4 O8 104.74(17) . . ?
O3 Mo4 O5 88.51(17) . 7_556 ?
O11 Mo4 O15 97.79(18) . . ?
O11 Mo4 O8 99.69(19) . . ?
O11 Mo4 O5 166.73(16) . 7_556 ?
O11 Mo4 O3 104.6(2) . . ?
O2 Cu1 O2 180.0 5_666 . ?
O2 Cu1 N1 97.35(16) 5_666 . ?
O2 Cu1 N1 97.35(16) . 5_666 ?
O2 Cu1 N1 82.65(16) . . ?
O2 Cu1 N1 82.65(16) 5_666 5_666 ?
N1 Cu1 N1 180.0 5_666 . ?
O1 Cu2 O1 169.5(2) . 2 ?
O1 Cu2 N4 96.36(16) . 4 ?
O1 Cu2 N4 90.83(16) 2 4 ?
O1 Cu2 N4 96.36(16) 2 3_455 ?
O1 Cu2 N4 90.83(16) . 3_455 ?
N4 Cu2 N4 93.8(2) 3_455 4 ?
N2 Cu2 O1 77.40(18) . . ?
N2 Cu2 O1 95.05(18) . 2 ?
N2 Cu2 O1 77.41(18) 2 2 ?
N2 Cu2 O1 95.04(18) 2 . ?
N2 Cu2 N4 89.47(16) . 4 ?
N2 Cu2 N4 89.47(16) 2 3_455 ?
N2 Cu2 N4 168.08(19) 2 4 ?
N2 Cu2 N4 168.07(19) . 3_455 ?
N2 Cu2 N2 89.6(2) . 2 ?
Mo1 O12 Mo2 108.87(14) . 7_556 ?
Mo1 O12 Mo3 109.63(16) . . ?
Mo3 O12 Mo2 103.12(14) . 7_556 ?
Mo1 O14 Mo2 108.51(15) . . ?
Mo1 O14 Mo3 110.48(16) . 7_556 ?
Mo2 O14 Mo3 105.49(14) . 7_556 ?
Mo3 O15 Mo4 117.97(17) . . ?
Mo4 O8 Mo2 120.16(17) . . ?
Mo1 O5 Mo4 119.26(17) . 7_556 ?
C2 O2 Cu1 115.0(3) . . ?
Mo1 O10 Mo1 104.89(13) . 7_556 ?
Mo1 O10 Mo2 91.50(12) . . ?
Mo1 O10 Mo3 92.30(12) . . ?
Mo2 O10 Mo1 97.97(12) . 7_556 ?
Mo3 O10 Mo1 97.73(13) . 7_556 ?
Mo3 O10 Mo2 162.31(17) . . ?
C6 O1 Cu2 113.6(4) . . ?
C3 N1 Cu1 113.1(3) . . ?
C4 N1 Cu1 128.2(4) . . ?
C4 N1 C3 118.4(4) . . ?
C1 N4 Cu2 125.2(3) . 3_545 ?
C1 N4 C5 116.9(5) . . ?
C5 N4 Cu2 117.9(4) . 3_545 ?
C2 N5 H5 119.7 . . ?
C2 N5 C9 120.7(5) . . ?
C9 N5 H5 119.7 . . ?
H3WA O3W H3WB 104.4 . . ?
C7 N2 Cu2 115.5(4) . . ?
C11 N2 Cu2 125.9(5) . . ?
C11 N2 C7 118.6(6) . . ?
N4 C1 H1 119.4 . . ?
N4 C1 C3 121.3(5) . . ?
C3 C1 H1 119.4 . . ?
O2 C2 N5 122.6(5) . . ?
O2 C2 C3 117.4(4) . . ?
N5 C2 C3 119.9(5) . . ?
N1 C3 C1 121.0(5) . . ?
N1 C3 C2 111.8(4) . . ?
C1 C3 C2 127.1(5) . . ?
N1 C4 H4 119.7 . . ?
N1 C4 C5 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C6 N6 H6 119.3 . . ?
C6 N6 C10 121.4(5) . . ?
C10 N6 H6 119.3 . . ?
N4 C5 C4 121.6(5) . . ?
N4 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
O1 C6 N6 122.5(6) . . ?
O1 C6 C7 119.6(5) . . ?
N6 C6 C7 117.9(5) . . ?
N2 C7 C6 113.8(5) . . ?
N2 C7 C8 119.9(6) . . ?
C8 C7 C6 126.3(6) . . ?
C8 N3 C12 116.9(6) . . ?
C7 C8 H8 118.8 . . ?
N3 C8 C7 122.4(7) . . ?
N3 C8 H8 118.8 . . ?
N5 C9 H9A 109.2 . . ?
N5 C9 H9B 109.2 . . ?
N5 C9 C10 112.2(5) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N6 C10 C9 110.4(5) . . ?
N6 C10 H10A 109.6 . . ?
N6 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11 119.7 . . ?
N2 C11 C12 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
N3 C12 C11 121.6(7) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
H1WA O1W H1WB 104.4 . . ?

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
Mo1 Mo2 O8 Mo4 -19.9(3) . . . . ?
Mo1 Mo3 O15 Mo4 22.4(2) . . . . ?
Mo2 Mo1 O5 Mo4 75.5(2) . . . 7_556 ?
Mo3 Mo1 O5 Mo4 -75.0(2) . . . 7_556 ?
Cu1 O2 C2 N5 -174.2(4) . . . . ?
Cu1 O2 C2 C3 2.4(5) . . . . ?
Cu1 N1 C3 C1 177.0(4) . . . . ?
Cu1 N1 C3 C2 -0.5(5) . . . . ?
Cu1 N1 C4 C5 -172.7(4) . . . . ?
Cu2 O1 C6 N6 175.2(4) . . . . ?
Cu2 O1 C6 C7 -5.5(6) . . . . ?
Cu2 N4 C1 C3 -176.5(4) 3_545 . . . ?
Cu2 N4 C5 C4 179.7(4) 3_545 . . . ?
Cu2 N2 C7 C6 -2.1(6) . . . . ?
Cu2 N2 C7 C8 175.8(4) . . . . ?
Cu2 N2 C11 C12 -176.7(4) . . . . ?
O12 Mo1 O5 Mo4 -76.75(19) . . . 7_556 ?
O12 Mo2 O8 Mo4 -93.9(2) 7_556 . . . ?
O12 Mo3 O15 Mo4 54.8(4) . . . . ?
O14 Mo1 O5 Mo4 75.14(19) . . . 7_556 ?
O14 Mo2 O8 Mo4 -53.3(4) . . . . ?
O14 Mo3 O15 Mo4 95.8(2) 7_556 . . . ?
O15 Mo4 O8 Mo2 40.4(4) . . . . ?
O5 Mo4 O8 Mo2 91.5(2) 7_556 . . . ?
O2 C2 C3 N1 -1.3(6) . . . . ?
O2 C2 C3 C1 -178.5(5) . . . . ?
O10 Mo1 O5 Mo4 0.06(16) 7_556 . . 7_556 ?
O10 Mo1 O5 Mo4 -0.6(5) . . . 7_556 ?
O10 Mo2 O8 Mo4 -21.1(2) . . . . ?
O10 Mo3 O15 Mo4 22.59(18) . . . . ?
O6 Mo2 O8 Mo4 -178.6(2) . . . . ?
O13 Mo1 O5 Mo4 178.10(18) . . . 7_556 ?
O1 C6 C7 N2 5.3(7) . . . . ?
O1 C6 C7 C8 -172.5(5) . . . . ?
O4 Mo3 O15 Mo4 -180.0(2) . . . . ?
O3 Mo4 O8 Mo2 176.8(2) . . . . ?
O7 Mo2 O8 Mo4 74.5(3) . . . . ?
N1 C4 C5 N4 -1.6(9) . . . . ?
O9 Mo3 O15 Mo4 -71.7(2) . . . . ?
O11 Mo4 O8 Mo2 -75.2(3) . . . . ?
N4 C1 C3 N1 -5.1(8) . . . . ?
N4 C1 C3 C2 171.9(5) . . . . ?
N5 C2 C3 N1 175.4(5) . . . . ?
N5 C2 C3 C1 -1.8(8) . . . . ?
N5 C9 C10 N6 -61.4(6) . . . . ?
N2 C7 C8 N3 1.4(9) . . . . ?
N2 C11 C12 N3 1.0(10) . . . . ?
C1 N4 C5 C4 -0.5(8) . . . . ?
C2 N5 C9 C10 -92.4(6) . . . . ?
C3 N1 C4 C5 0.3(8) . . . . ?
C4 N1 C3 C1 2.9(7) . . . . ?
C4 N1 C3 C2 -174.5(4) . . . . ?
N6 C6 C7 N2 -175.4(5) . . . . ?
N6 C6 C7 C8 6.9(8) . . . . ?
C5 N4 C1 C3 3.7(7) . . . . ?
C6 N6 C10 C9 -172.7(5) . . . . ?
C6 C7 C8 N3 179.1(5) . . . . ?
C7 N2 C11 C12 0.5(9) . . . . ?
C8 N3 C12 C11 -1.2(9) . . . . ?
C9 N5 C2 O2 3.5(8) . . . . ?
C9 N5 C2 C3 -173.0(4) . . . . ?
C10 N6 C6 O1 2.0(9) . . . . ?
C10 N6 C6 C7 -177.4(5) . . . . ?
C11 N2 C7 C6 -179.6(5) . . . . ?
C11 N2 C7 C8 -1.6(8) . . . . ?
C12 N3 C8 C7 0.0(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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2047060'
loop_
_audit_author_name
_audit_author_address
ziweiwie
;Bohai University
China
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, C15 H26 Cu2 N6 O6, 2(H2 O), O'
_chemical_formula_sum            'C15 H30 Cu2 Mo8 N6 O35'
_chemical_formula_weight         1749.05
_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                   17.631(2)
_cell_length_b                   11.0860(13)
_cell_length_c                   21.185(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.410(2)
_cell_angle_gamma                90
_cell_volume                     4043.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.542
_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    2.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.413
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7106
_reflns_number_total             10142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.388
_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)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H3WB-H9
 2 with sigma of 0.04
 O6W-O31
 4 with sigma of 0.04
3.a Free rotating group:
 O7W(H7WA,H7WB), O5W(H5WA,H5WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB)
3.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B)
3.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C6(H6), C8(H8), C9(H9), C10(H10)
3.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.84291(2) 0.13816(3) 0.39519(2) 0.01210(8) Uani 1 1 d . . . . .
Mo2 Mo 0.87942(2) 0.39678(3) 0.49526(2) 0.01354(8) Uani 1 1 d . . . . .
Mo3 Mo 0.70549(2) 0.36329(3) 0.41345(2) 0.01299(8) Uani 1 1 d . . . . .
Mo4 Mo 0.76456(2) 0.35472(3) 0.27927(2) 0.01526(9) Uani 1 1 d . . . . .
Mo5 Mo 0.94137(2) 0.39190(3) 0.36184(2) 0.01516(9) Uani 1 1 d . . . . .
Mo6 Mo 0.78328(2) 0.14090(3) 0.52862(2) 0.01503(9) Uani 1 1 d . . . . .
Mo7 Mo 0.66682(2) 0.10457(3) 0.31653(2) 0.01643(9) Uani 1 1 d . . . . .
Mo8 Mo 0.60183(2) 0.11887(3) 0.45087(2) 0.01923(9) Uani 1 1 d . . . . .
Cu1 Cu 0.09217(3) 0.35785(5) 0.18968(3) 0.02082(13) Uani 1 1 d . . . . .
Cu2 Cu 0.58191(3) 0.64732(5) 0.34578(3) 0.02157(13) Uani 1 1 d . . . . .
O12 O 0.77238(16) 0.3447(2) 0.49894(13) 0.0136(6) Uani 1 1 d . . . . .
O22 O 0.67728(16) 0.3150(3) 0.32362(14) 0.0153(6) Uani 1 1 d . . . . .
O3 O 0.87221(16) 0.3437(3) 0.28220(14) 0.0170(7) Uani 1 1 d . . . . .
O4 O 0.87088(16) 0.1803(2) 0.48579(14) 0.0153(6) Uani 1 1 d . . . . .
O5 O 0.77519(16) 0.1553(2) 0.31061(14) 0.0149(6) Uani 1 1 d . . . . .
O6 O 0.67645(17) 0.1600(3) 0.52762(15) 0.0204(7) Uani 1 1 d . . . . .
O7 O 0.92828(16) 0.1910(3) 0.37491(14) 0.0165(7) Uani 1 1 d . . . . .
O8 O 0.73169(16) 0.1532(2) 0.41922(14) 0.0144(6) Uani 1 1 d . . . . .
O9 O 0.81776(16) 0.3472(2) 0.39154(13) 0.0138(6) Uani 1 1 d . . . . .
O10 O 0.96358(16) 0.3755(3) 0.45465(14) 0.0178(7) Uani 1 1 d . . . . .
O11 O 0.86141(18) 0.5475(3) 0.48889(16) 0.0248(8) Uani 1 1 d . . . . .
O1 O 0.17192(17) 0.4257(3) 0.26037(15) 0.0224(7) Uani 1 1 d . . . . .
O13 O 0.92394(17) 0.3730(3) 0.57423(14) 0.0201(7) Uani 1 1 d . . . . .
O14 O 0.92105(18) 0.5430(3) 0.35611(15) 0.0238(7) Uani 1 1 d . . . . .
O15 O 0.82589(18) 0.1845(3) 0.60505(15) 0.0232(7) Uani 1 1 d . . . . .
O16 O 1.03062(18) 0.3773(3) 0.34582(16) 0.0247(8) Uani 1 1 d . . . . .
O17 O 0.62007(17) 0.1224(3) 0.23884(15) 0.0246(8) Uani 1 1 d . . . . .
O18 O 0.62020(17) 0.3160(3) 0.43495(15) 0.0199(7) Uani 1 1 d . . . . .
O19 O 0.58276(17) 0.1273(3) 0.35831(15) 0.0226(7) Uani 1 1 d . . . . .
O3W O 0.66321(18) 0.7009(3) 0.30045(16) 0.0253(8) Uani 1 1 d . . . . .
H3WA H 0.651166 0.771141 0.275900 0.038 Uiso 1 1 d R U . . .
H3WB H 0.671205 0.648681 0.268029 0.038 Uiso 1 1 d DR U . . .
O1W O 0.01514(18) 0.3292(3) 0.10836(16) 0.0271(8) Uani 1 1 d . . . . .
H1WA H 0.037396 0.333259 0.076477 0.041 Uiso 1 1 d R U . . .
H1WB H -0.001115 0.256721 0.107658 0.041 Uiso 1 1 d R U . . .
O2 O 0.50702(18) 0.5710(3) 0.39121(15) 0.0216(7) Uani 1 1 d . . . . .
O2W O 0.16693(18) 0.2445(3) 0.16573(16) 0.0244(8) Uani 1 1 d . . . . .
H2WA H 0.144448 0.177143 0.155431 0.037 Uiso 1 1 d R U . . .
H2WB H 0.179393 0.268644 0.131316 0.037 Uiso 1 1 d R U . . .
O24 O 0.69574(18) 0.5153(3) 0.40653(15) 0.0221(7) Uani 1 1 d . . . . .
O25 O 0.75048(18) 0.5074(3) 0.28011(16) 0.0258(8) Uani 1 1 d . . . . .
O26 O 0.85307(17) -0.0139(3) 0.39679(15) 0.0198(7) Uani 1 1 d . . . . .
N1 N 0.0298(2) 0.4936(3) 0.21430(17) 0.0171(8) Uani 1 1 d . . . . .
O27 O 0.72564(18) 0.3114(3) 0.20299(15) 0.0248(7) Uani 1 1 d . . . . .
O4W O 0.6268(2) 0.7381(3) 0.42391(16) 0.0295(8) Uani 1 1 d . . . . .
H4WA H 0.604410 0.806224 0.423007 0.044 Uiso 1 1 d R U . . .
H4WB H 0.673787 0.755120 0.423562 0.044 Uiso 1 1 d R U . . .
O29 O 0.68246(19) -0.0470(3) 0.32491(17) 0.0294(8) Uani 1 1 d . . . . .
N4 N -0.0366(2) 0.6975(3) 0.25526(18) 0.0174(8) Uani 1 1 d . . . . .
O30 O 0.7943(2) -0.0121(3) 0.52825(16) 0.0278(8) Uani 1 1 d . . . . .
O31 O 0.51430(19) 0.1463(3) 0.46769(17) 0.0331(9) Uani 1 1 d D . . . .
O32 O 0.6129(2) -0.0337(3) 0.45744(17) 0.0333(9) Uani 1 1 d . . . . .
N3 N 0.1951(2) 0.5710(3) 0.33706(18) 0.0226(9) Uani 1 1 d . . . . .
H3 H 0.174087 0.624144 0.357450 0.027 Uiso 1 1 calc R U . . .
N2 N 0.5469(2) 0.5111(3) 0.28377(17) 0.0161(8) Uani 1 1 d . . . . .
N5 N 0.4257(2) 0.4128(3) 0.38918(18) 0.0230(9) Uani 1 1 d . . . . .
H5 H 0.412997 0.342843 0.372661 0.028 Uiso 1 1 calc R U . . .
N6 N 0.4906(2) 0.3063(3) 0.21343(18) 0.0190(8) Uani 1 1 d . . . . .
C1 C 0.1507(3) 0.5175(4) 0.2876(2) 0.0174(10) Uani 1 1 d . . . . .
C2 C 0.0704(2) 0.5640(4) 0.2616(2) 0.0150(9) Uani 1 1 d . . . . .
C3 C 0.4780(3) 0.4744(4) 0.3664(2) 0.0184(10) Uani 1 1 d . . . . .
C4 C 0.5366(2) 0.3837(4) 0.1910(2) 0.0172(9) Uani 1 1 d . . . . .
C5 C -0.0771(3) 0.6267(4) 0.2085(2) 0.0197(10) Uani 1 1 d . . . . .
C6 C -0.0422(3) 0.5257(4) 0.1879(2) 0.0201(10) Uani 1 1 d . . . . .
H6 H -0.070538 0.479331 0.154346 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5005(2) 0.4329(4) 0.3062(2) 0.0162(9) Uani 1 1 d . . . . .
C8 C 0.0371(2) 0.6667(4) 0.2808(2) 0.0141(9) Uani 1 1 d . . . . .
H8 H 0.066631 0.715798 0.312421 0.017 Uiso 1 1 calc R U . . .
C9 C 0.4755(3) 0.3335(4) 0.2713(2) 0.0221(10) Uani 1 1 d . . . . .
H9 H 0.445346 0.279193 0.288693 0.027 Uiso 1 1 calc DR U . . .
C10 C 0.5650(3) 0.4860(4) 0.2273(2) 0.0197(10) Uani 1 1 d . . . . .
H10 H 0.597749 0.538258 0.211461 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5567(3) 0.3590(4) 0.1272(2) 0.0259(11) Uani 1 1 d . . . . .
H11A H 0.568554 0.274955 0.124279 0.039 Uiso 1 1 calc R U . . .
H11B H 0.600988 0.406443 0.123257 0.039 Uiso 1 1 calc R U . . .
H11C H 0.513383 0.379780 0.093053 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2983(3) 0.4572(5) 0.4134(2) 0.0296(12) Uani 1 1 d . . . . .
H12A H 0.280303 0.378011 0.397459 0.036 Uiso 1 1 calc R U . . .
H12B H 0.272412 0.478516 0.447887 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1591(3) 0.6592(4) 0.1773(3) 0.0302(12) Uani 1 1 d . . . . .
H13A H -0.189009 0.667654 0.209950 0.045 Uiso 1 1 calc R U . . .
H13B H -0.181190 0.596852 0.147608 0.045 Uiso 1 1 calc R U . . .
H13C H -0.159484 0.734067 0.154467 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3874(3) 0.4536(5) 0.4403(2) 0.0288(12) Uani 1 1 d . . . . .
H14A H 0.405999 0.533253 0.454912 0.035 Uiso 1 1 calc R U . . .
H14B H 0.399417 0.398829 0.476780 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2783(3) 0.5469(5) 0.3603(3) 0.0324(13) Uani 1 1 d . . . . .
H15A H 0.304074 0.622293 0.374904 0.039 Uiso 1 1 calc R U . . .
H15B H 0.299161 0.518705 0.324074 0.039 Uiso 1 1 calc R U . . .
O7W O 0.7821(2) 0.7629(3) 0.44896(19) 0.0369(9) Uani 1 1 d G . . . .
H7WA H 0.805014 0.700871 0.467552 0.055 Uiso 1 1 d G U . . .
H7WB H 0.805354 0.822002 0.470310 0.055 Uiso 1 1 d G U . . .
O6W O 0.3628(3) 0.1601(4) 0.3872(3) 0.0718(15) Uani 1 1 d D . . . .
O5W O 0.0525(3) 0.3633(7) -0.0069(2) 0.103(2) Uani 1 1 d G . . . .
H5WA H 0.073422 0.419540 -0.024575 0.155 Uiso 1 1 d G U . . .
H5WB H 0.026820 0.317601 -0.035920 0.155 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 1.934(3) . ?
Mo1 O5 1.937(3) . ?
Mo1 O7 1.752(3) . ?
Mo1 O8 2.136(3) . ?
Mo1 O9 2.358(3) . ?
Mo1 O26 1.695(3) . ?
Mo2 O12 1.991(3) . ?
Mo2 O4 2.410(3) . ?
Mo2 O9 2.299(3) . ?
Mo2 O10 1.883(3) . ?
Mo2 O11 1.700(3) . ?
Mo2 O13 1.709(3) . ?
Mo3 O12 1.948(3) . ?
Mo3 O22 1.936(3) . ?
Mo3 O8 2.372(3) . ?
Mo3 O9 2.135(3) . ?
Mo3 O18 1.743(3) . ?
Mo3 O24 1.697(3) . ?
Mo4 O22 2.016(3) . ?
Mo4 O3 1.889(3) . ?
Mo4 O5 2.304(3) . ?
Mo4 O9 2.363(3) . ?
Mo4 O25 1.711(3) . ?
Mo4 O27 1.684(3) . ?
Mo5 O3 1.933(3) . ?
Mo5 O7 2.262(3) . ?
Mo5 O9 2.445(3) . ?
Mo5 O10 1.929(3) . ?
Mo5 O14 1.712(3) . ?
Mo5 O16 1.687(3) . ?
Mo6 O12 2.342(3) . ?
Mo6 O4 2.000(3) . ?
Mo6 O6 1.891(3) . ?
Mo6 O8 2.305(3) . ?
Mo6 O15 1.702(3) . ?
Mo6 O30 1.708(3) . ?
Mo7 O22 2.343(3) . ?
Mo7 O5 2.021(3) . ?
Mo7 O8 2.294(3) . ?
Mo7 O17 1.687(3) . ?
Mo7 O19 1.899(3) . ?
Mo7 O29 1.706(3) . ?
Mo8 O6 1.914(3) . ?
Mo8 O18 2.245(3) . ?
Mo8 O19 1.919(3) . ?
Mo8 O31 1.684(3) . ?
Mo8 O32 1.705(3) . ?
Cu1 O1 1.970(3) . ?
Cu1 O1W 1.977(3) . ?
Cu1 O2W 1.965(3) . ?
Cu1 N1 1.998(3) . ?
Cu1 N4 2.444(4) 2_545 ?
Cu2 O3W 1.980(3) . ?
Cu2 O2 1.983(3) . ?
Cu2 O4W 1.953(3) . ?
Cu2 N2 2.010(4) . ?
Cu2 N6 2.372(4) 2_655 ?
O1 C1 1.265(5) . ?
O3W H3WA 0.9355 . ?
O3W H3WB 0.9316 . ?
O1W H1WA 0.8521 . ?
O1W H1WB 0.8517 . ?
O2 C3 1.254(5) . ?
O2W H2WA 0.8515 . ?
O2W H2WB 0.8488 . ?
N1 C2 1.349(5) . ?
N1 C6 1.322(5) . ?
O4W H4WA 0.8511 . ?
O4W H4WB 0.8507 . ?
N4 C5 1.343(5) . ?
N4 C8 1.340(5) . ?
N3 H3 0.8600 . ?
N3 C1 1.309(5) . ?
N3 C15 1.468(6) . ?
N2 C7 1.347(5) . ?
N2 C10 1.332(5) . ?
N5 H5 0.8600 . ?
N5 C3 1.319(5) . ?
N5 C14 1.465(5) . ?
N6 C4 1.336(5) . ?
N6 C9 1.344(5) . ?
C1 C2 1.495(6) . ?
C2 C8 1.382(6) . ?
C3 C7 1.487(6) . ?
C4 C10 1.401(6) . ?
C4 C11 1.494(6) . ?
C5 C6 1.393(6) . ?
C5 C13 1.498(6) . ?
C6 H6 0.9300 . ?
C7 C9 1.348(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.551(6) . ?
C12 C15 1.487(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O7W H7WA 0.8502 . ?
O7W H7WB 0.8499 . ?
O5W H5WA 0.8513 . ?
O5W H5WB 0.8492 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O5 150.38(12) . . ?
O4 Mo1 O8 78.22(11) . . ?
O4 Mo1 O9 78.51(11) . . ?
O5 Mo1 O8 78.34(11) . . ?
O5 Mo1 O9 78.40(11) . . ?
O7 Mo1 O4 96.50(13) . . ?
O7 Mo1 O5 97.56(13) . . ?
O7 Mo1 O8 155.96(12) . . ?
O7 Mo1 O9 80.15(11) . . ?
O8 Mo1 O9 75.82(10) . . ?
O26 Mo1 O4 102.56(13) . . ?
O26 Mo1 O5 99.08(14) . . ?
O26 Mo1 O7 104.15(13) . . ?
O26 Mo1 O8 99.88(12) . . ?
O26 Mo1 O9 175.34(12) . . ?
O12 Mo2 O4 70.84(10) . . ?
O12 Mo2 O9 73.18(10) . . ?
O9 Mo2 O4 70.99(10) . . ?
O10 Mo2 O12 145.90(12) . . ?
O10 Mo2 O4 83.01(11) . . ?
O10 Mo2 O9 77.91(11) . . ?
O11 Mo2 O12 97.20(13) . . ?
O11 Mo2 O4 164.65(13) . . ?
O11 Mo2 O9 96.72(13) . . ?
O11 Mo2 O10 103.84(14) . . ?
O11 Mo2 O13 105.53(15) . . ?
O13 Mo2 O12 99.02(13) . . ?
O13 Mo2 O4 86.30(12) . . ?
O13 Mo2 O9 157.27(12) . . ?
O13 Mo2 O10 100.76(13) . . ?
O12 Mo3 O8 77.07(11) . . ?
O12 Mo3 O9 77.82(11) . . ?
O22 Mo3 O12 149.43(11) . . ?
O22 Mo3 O8 77.61(11) . . ?
O22 Mo3 O9 79.50(11) . . ?
O9 Mo3 O8 75.52(10) . . ?
O18 Mo3 O12 96.27(13) . . ?
O18 Mo3 O22 96.88(13) . . ?
O18 Mo3 O8 81.97(11) . . ?
O18 Mo3 O9 157.47(12) . . ?
O24 Mo3 O12 102.42(13) . . ?
O24 Mo3 O22 100.93(14) . . ?
O24 Mo3 O8 173.86(12) . . ?
O24 Mo3 O9 98.36(12) . . ?
O24 Mo3 O18 104.15(14) . . ?
O22 Mo4 O5 71.29(10) . . ?
O22 Mo4 O9 72.60(10) . . ?
O3 Mo4 O22 146.34(12) . . ?
O3 Mo4 O5 84.82(11) . . ?
O3 Mo4 O9 77.64(11) . . ?
O5 Mo4 O9 71.71(10) . . ?
O25 Mo4 O22 94.82(13) . . ?
O25 Mo4 O3 102.15(13) . . ?
O25 Mo4 O5 161.60(13) . . ?
O25 Mo4 O9 92.95(13) . . ?
O27 Mo4 O22 100.98(13) . . ?
O27 Mo4 O3 102.27(14) . . ?
O27 Mo4 O5 89.68(13) . . ?
O27 Mo4 O9 161.36(13) . . ?
O27 Mo4 O25 105.17(16) . . ?
O3 Mo5 O7 76.87(11) . . ?
O3 Mo5 O9 74.85(10) . . ?
O7 Mo5 O9 69.46(9) . . ?
O10 Mo5 O3 144.64(12) . . ?
O10 Mo5 O7 77.64(11) . . ?
O10 Mo5 O9 73.47(11) . . ?
O14 Mo5 O3 97.20(14) . . ?
O14 Mo5 O7 161.22(13) . . ?
O14 Mo5 O9 91.83(12) . . ?
O14 Mo5 O10 99.11(14) . . ?
O16 Mo5 O3 103.81(14) . . ?
O16 Mo5 O7 93.12(13) . . ?
O16 Mo5 O9 162.48(12) . . ?
O16 Mo5 O10 101.66(14) . . ?
O16 Mo5 O14 105.63(15) . . ?
O4 Mo6 O12 72.20(10) . . ?
O4 Mo6 O8 72.98(11) . . ?
O6 Mo6 O12 82.24(11) . . ?
O6 Mo6 O4 146.58(12) . . ?
O6 Mo6 O8 78.77(11) . . ?
O8 Mo6 O12 71.40(10) . . ?
O15 Mo6 O12 88.59(13) . . ?
O15 Mo6 O4 98.25(13) . . ?
O15 Mo6 O6 102.34(14) . . ?
O15 Mo6 O8 159.71(13) . . ?
O15 Mo6 O30 105.01(16) . . ?
O30 Mo6 O12 163.73(13) . . ?
O30 Mo6 O4 96.61(13) . . ?
O30 Mo6 O6 103.03(14) . . ?
O30 Mo6 O8 94.31(13) . . ?
O5 Mo7 O22 70.38(10) . . ?
O5 Mo7 O8 73.03(11) . . ?
O8 Mo7 O22 71.86(10) . . ?
O17 Mo7 O22 87.77(13) . . ?
O17 Mo7 O5 100.19(13) . . ?
O17 Mo7 O8 159.63(13) . . ?
O17 Mo7 O19 99.95(14) . . ?
O17 Mo7 O29 104.54(16) . . ?
O19 Mo7 O22 84.08(11) . . ?
O19 Mo7 O5 146.59(12) . . ?
O19 Mo7 O8 78.87(11) . . ?
O29 Mo7 O22 164.93(13) . . ?
O29 Mo7 O5 98.44(13) . . ?
O29 Mo7 O8 95.54(14) . . ?
O29 Mo7 O19 101.94(14) . . ?
O6 Mo8 O18 78.51(12) . . ?
O6 Mo8 O19 142.56(12) . . ?
O19 Mo8 O18 78.38(12) . . ?
O31 Mo8 O6 105.72(15) . . ?
O31 Mo8 O18 91.41(14) . . ?
O31 Mo8 O19 103.90(15) . . ?
O31 Mo8 O32 104.81(16) . . ?
O32 Mo8 O6 96.96(15) . . ?
O32 Mo8 O18 163.78(14) . . ?
O32 Mo8 O19 97.09(15) . . ?
O1 Cu1 O1W 165.56(13) . . ?
O1 Cu1 N1 81.78(14) . . ?
O1 Cu1 N4 102.05(13) . 2_545 ?
O1W Cu1 N1 92.01(14) . . ?
O1W Cu1 N4 91.61(13) . 2_545 ?
O2W Cu1 O1 91.81(13) . . ?
O2W Cu1 O1W 92.60(13) . . ?
O2W Cu1 N1 170.53(14) . . ?
O2W Cu1 N4 91.04(12) . 2_545 ?
N1 Cu1 N4 97.09(13) . 2_545 ?
O3W Cu2 O2 172.02(13) . . ?
O3W Cu2 N2 93.50(14) . . ?
O3W Cu2 N6 83.40(13) . 2_655 ?
O2 Cu2 N2 81.59(13) . . ?
O2 Cu2 N6 103.52(13) . 2_655 ?
O4W Cu2 O3W 93.02(14) . . ?
O4W Cu2 O2 89.96(13) . . ?
O4W Cu2 N2 162.27(14) . . ?
O4W Cu2 N6 98.04(13) . 2_655 ?
N2 Cu2 N6 99.08(14) . 2_655 ?
Mo2 O12 Mo6 105.45(11) . . ?
Mo3 O12 Mo2 108.81(13) . . ?
Mo3 O12 Mo6 110.47(12) . . ?
Mo3 O22 Mo4 109.70(13) . . ?
Mo3 O22 Mo7 109.77(12) . . ?
Mo4 O22 Mo7 104.18(11) . . ?
Mo4 O3 Mo5 116.86(14) . . ?
Mo1 O4 Mo2 108.75(12) . . ?
Mo1 O4 Mo6 109.89(14) . . ?
Mo6 O4 Mo2 102.73(11) . . ?
Mo1 O5 Mo4 110.89(13) . . ?
Mo1 O5 Mo7 108.55(13) . . ?
Mo7 O5 Mo4 105.40(12) . . ?
Mo6 O6 Mo8 118.94(15) . . ?
Mo1 O7 Mo5 118.33(14) . . ?
Mo1 O8 Mo3 104.07(11) . . ?
Mo1 O8 Mo6 92.92(11) . . ?
Mo1 O8 Mo7 92.97(10) . . ?
Mo6 O8 Mo3 98.07(10) . . ?
Mo7 O8 Mo3 97.48(10) . . ?
Mo7 O8 Mo6 161.50(13) . . ?
Mo1 O9 Mo4 95.66(10) . . ?
Mo1 O9 Mo5 92.05(9) . . ?
Mo2 O9 Mo1 99.01(10) . . ?
Mo2 O9 Mo4 163.22(13) . . ?
Mo2 O9 Mo5 86.16(9) . . ?
Mo3 O9 Mo1 104.56(11) . . ?
Mo3 O9 Mo2 92.43(10) . . ?
Mo3 O9 Mo4 91.71(10) . . ?
Mo3 O9 Mo5 163.34(14) . . ?
Mo4 O9 Mo5 85.23(9) . . ?
Mo2 O10 Mo5 116.51(15) . . ?
C1 O1 Cu1 114.9(3) . . ?
Mo3 O18 Mo8 119.52(14) . . ?
Mo7 O19 Mo8 119.13(16) . . ?
Cu2 O3W H3WA 114.7 . . ?
Cu2 O3W H3WB 114.3 . . ?
H3WA O3W H3WB 99.2 . . ?
Cu1 O1W H1WA 109.6 . . ?
Cu1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.3 . . ?
C3 O2 Cu2 114.6(3) . . ?
Cu1 O2W H2WA 109.0 . . ?
Cu1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.4 . . ?
C2 N1 Cu1 113.3(3) . . ?
C6 N1 Cu1 128.7(3) . . ?
C6 N1 C2 117.9(4) . . ?
Cu2 O4W H4WA 109.7 . . ?
Cu2 O4W H4WB 109.0 . . ?
H4WA O4W H4WB 104.5 . . ?
C5 N4 Cu1 124.9(3) . 2 ?
C8 N4 Cu1 116.5(3) . 2 ?
C8 N4 C5 117.7(4) . . ?
C1 N3 H3 117.7 . . ?
C1 N3 C15 124.7(4) . . ?
C15 N3 H3 117.7 . . ?
C7 N2 Cu2 112.2(3) . . ?
C10 N2 Cu2 130.1(3) . . ?
C10 N2 C7 117.6(4) . . ?
C3 N5 H5 117.3 . . ?
C3 N5 C14 125.4(4) . . ?
C14 N5 H5 117.3 . . ?
C4 N6 Cu2 126.0(3) . 2_645 ?
C4 N6 C9 115.8(4) . . ?
C9 N6 Cu2 117.3(3) . 2_645 ?
O1 C1 N3 123.0(4) . . ?
O1 C1 C2 117.4(4) . . ?
N3 C1 C2 119.6(4) . . ?
N1 C2 C1 112.5(4) . . ?
N1 C2 C8 120.3(4) . . ?
C8 C2 C1 127.2(4) . . ?
O2 C3 N5 122.9(4) . . ?
O2 C3 C7 117.6(4) . . ?
N5 C3 C7 119.3(4) . . ?
N6 C4 C10 119.8(4) . . ?
N6 C4 C11 118.9(4) . . ?
C10 C4 C11 121.3(4) . . ?
N4 C5 C6 120.0(4) . . ?
N4 C5 C13 119.6(4) . . ?
C6 C5 C13 120.3(4) . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 C3 113.5(4) . . ?
N2 C7 C9 118.9(4) . . ?
C9 C7 C3 127.4(4) . . ?
N4 C8 C2 121.8(4) . . ?
N4 C8 H8 119.1 . . ?
C2 C8 H8 119.1 . . ?
N6 C9 C7 125.4(4) . . ?
N6 C9 H9 117.3 . . ?
C7 C9 H9 117.3 . . ?
N2 C10 C4 122.4(4) . . ?
N2 C10 H10 118.8 . . ?
C4 C10 H10 118.8 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C15 C12 C14 110.6(4) . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C12 109.2(4) . . ?
N5 C14 H14A 109.8 . . ?
N5 C14 H14B 109.8 . . ?
C12 C14 H14A 109.8 . . ?
C12 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N3 C15 C12 115.7(4) . . ?
N3 C15 H15A 108.4 . . ?
N3 C15 H15B 108.4 . . ?
C12 C15 H15A 108.4 . . ?
C12 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
H7WA O7W H7WB 104.5 . . ?
H5WA O5W H5WB 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 N3 177.1(3) . . . . ?
Cu1 O1 C1 C2 -2.0(5) . . . . ?
Cu1 N1 C2 C1 -4.4(4) . . . . ?
Cu1 N1 C2 C8 175.4(3) . . . . ?
Cu1 N1 C6 C5 -177.0(3) . . . . ?
Cu1 N4 C5 C6 -169.5(3) 2 . . . ?
Cu1 N4 C5 C13 12.6(6) 2 . . . ?
Cu1 N4 C8 C2 168.1(3) 2 . . . ?
Cu2 O2 C3 N5 -178.3(3) . . . . ?
Cu2 O2 C3 C7 -2.3(5) . . . . ?
Cu2 N2 C7 C3 7.7(5) . . . . ?
Cu2 N2 C7 C9 -176.7(3) . . . . ?
Cu2 N2 C10 C4 178.0(3) . . . . ?
Cu2 N6 C4 C10 168.6(3) 2_645 . . . ?
Cu2 N6 C4 C11 -11.3(6) 2_645 . . . ?
Cu2 N6 C9 C7 -167.7(4) 2_645 . . . ?
O12 Mo2 O10 Mo5 54.8(3) . . . . ?
O12 Mo3 O18 Mo8 -75.39(17) . . . . ?
O12 Mo6 O6 Mo8 94.32(16) . . . . ?
O22 Mo3 O18 Mo8 76.95(17) . . . . ?
O22 Mo4 O3 Mo5 -49.5(3) . . . . ?
O22 Mo7 O19 Mo8 -92.57(17) . . . . ?
O4 Mo1 O7 Mo5 -78.03(16) . . . . ?
O4 Mo2 O10 Mo5 94.41(16) . . . . ?
O4 Mo6 O6 Mo8 54.4(3) . . . . ?
O5 Mo1 O7 Mo5 75.83(16) . . . . ?
O5 Mo4 O3 Mo5 -93.70(15) . . . . ?
O5 Mo7 O19 Mo8 -52.9(3) . . . . ?
O8 Mo1 O7 Mo5 -2.4(4) . . . . ?
O8 Mo3 O18 Mo8 0.55(15) . . . . ?
O8 Mo6 O6 Mo8 21.85(15) . . . . ?
O8 Mo7 O19 Mo8 -19.94(15) . . . . ?
O9 Mo1 O7 Mo5 -0.93(14) . . . . ?
O9 Mo2 O10 Mo5 22.43(14) . . . . ?
O9 Mo3 O18 Mo8 -2.2(4) . . . . ?
O9 Mo4 O3 Mo5 -21.32(14) . . . . ?
O11 Mo2 O10 Mo5 -71.61(19) . . . . ?
O1 C1 C2 N1 4.3(5) . . . . ?
O1 C1 C2 C8 -175.4(4) . . . . ?
O13 Mo2 O10 Mo5 179.27(16) . . . . ?
O15 Mo6 O6 Mo8 -178.84(17) . . . . ?
O17 Mo7 O19 Mo8 -179.25(17) . . . . ?
O2 C3 C7 N2 -3.8(6) . . . . ?
O2 C3 C7 C9 -178.9(4) . . . . ?
O24 Mo3 O18 Mo8 -179.92(16) . . . . ?
O25 Mo4 O3 Mo5 69.06(18) . . . . ?
O26 Mo1 O7 Mo5 177.23(16) . . . . ?
N1 C2 C8 N4 2.4(6) . . . . ?
O27 Mo4 O3 Mo5 177.76(16) . . . . ?
O29 Mo7 O19 Mo8 73.4(2) . . . . ?
N4 C5 C6 N1 2.4(7) . . . . ?
O30 Mo6 O6 Mo8 -70.0(2) . . . . ?
N3 C1 C2 N1 -174.8(4) . . . . ?
N3 C1 C2 C8 5.5(7) . . . . ?
N2 C7 C9 N6 -2.7(7) . . . . ?
N5 C3 C7 N2 172.3(4) . . . . ?
N5 C3 C7 C9 -2.8(7) . . . . ?
N6 C4 C10 N2 -1.2(7) . . . . ?
C1 N3 C15 C12 -94.8(6) . . . . ?
C1 C2 C8 N4 -177.9(4) . . . . ?
C2 N1 C6 C5 -1.8(6) . . . . ?
C3 N5 C14 C12 120.8(5) . . . . ?
C3 C7 C9 N6 172.2(4) . . . . ?
C4 N6 C9 C7 2.5(7) . . . . ?
C5 N4 C8 C2 -1.7(6) . . . . ?
C6 N1 C2 C1 179.7(4) . . . . ?
C6 N1 C2 C8 -0.5(6) . . . . ?
C7 N2 C10 C4 1.1(6) . . . . ?
C8 N4 C5 C6 -0.6(6) . . . . ?
C8 N4 C5 C13 -178.5(4) . . . . ?
C9 N6 C4 C10 -0.6(6) . . . . ?
C9 N6 C4 C11 179.5(4) . . . . ?
C10 N2 C7 C3 -174.8(4) . . . . ?
C10 N2 C7 C9 0.7(6) . . . . ?
C11 C4 C10 N2 178.8(4) . . . . ?
C13 C5 C6 N1 -179.7(4) . . . . ?
C14 N5 C3 O2 7.8(7) . . . . ?
C14 N5 C3 C7 -168.1(4) . . . . ?
C14 C12 C15 N3 -171.7(4) . . . . ?
C15 N3 C1 O1 11.3(7) . . . . ?
C15 N3 C1 C2 -169.6(4) . . . . ?
C15 C12 C14 N5 -63.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2047059'
loop_
_audit_author_name
_audit_author_address
ziweiwie
;Bohai University
China
;
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, C14 H20 Cu N6 O4, 4(H2 O)'
_chemical_formula_sum            'C14 H28 Cu Mo8 N6 O34'
_chemical_formula_weight         1655.48
_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                   8.6017(9)
_cell_length_b                   10.1464(12)
_cell_length_c                   11.7076(12)
_cell_angle_alpha                103.573(2)
_cell_angle_beta                 94.473(2)
_cell_angle_gamma                94.334(2)
_cell_volume                     985.58(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    745
_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    3.103
_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    2.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             791
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_min         1.798
_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 0.993
_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                2522
_reflns_number_total             4940
_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         2.265
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      0.916
_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)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2WA-H1WB
 2.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C6(H6), C4(H4A), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.79143(9) 0.58047(8) 0.64310(7) 0.0201(2) Uani 1 1 d . . . . .
Mo5 Mo 0.62157(8) 0.43405(8) 0.38632(7) 0.0176(2) Uani 1 1 d . . . . .
Mo2 Mo 0.59185(9) 0.36651(9) 0.75488(8) 0.0248(2) Uani 1 1 d . . . . .
Mo4 Mo 0.42170(9) 0.21794(9) 0.49217(8) 0.0227(2) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 1.000000 1.000000 0.0257(4) Uani 1 2 d S . P . .
O7 O 0.4334(6) 0.3063(6) 0.3589(5) 0.0191(14) Uani 1 1 d . . . . .
O15 O 0.7142(7) 0.5380(6) 0.7787(5) 0.0248(15) Uani 1 1 d . . . . .
O14 O 0.7394(6) 0.6017(6) 0.4799(5) 0.0199(14) Uani 1 1 d . . . . .
O1 O 0.9646(6) 0.8286(6) 1.0444(6) 0.0277(16) Uani 1 1 d . . . . .
O13 O 0.5791(6) 0.4212(6) 0.5635(5) 0.0207(15) Uani 1 1 d . . . . .
O5 O 0.5939(6) 0.4877(6) 0.2549(5) 0.0219(15) Uani 1 1 d . . . . .
O10 O 0.4213(7) 0.2451(6) 0.6589(6) 0.0274(16) Uani 1 1 d . . . . .
O6 O 0.7631(7) 0.3275(6) 0.3649(6) 0.0264(16) Uani 1 1 d . . . . .
O11 O 0.7375(7) 0.2625(7) 0.7251(6) 0.0347(18) Uani 1 1 d . . . . .
O12 O 0.9241(7) 0.4661(7) 0.6140(6) 0.0308(17) Uani 1 1 d . . . . .
O3 O 0.5751(7) 0.1245(6) 0.4641(7) 0.0341(19) Uani 1 1 d . . . . .
N3 N 0.4688(8) 0.8773(8) 0.8602(7) 0.0241(18) Uani 1 1 d . . . . .
N4 N 0.7748(8) 0.6670(7) 1.0553(7) 0.0211(18) Uani 1 1 d . . . . .
H4 H 0.678633 0.633817 1.037363 0.025 Uiso 1 1 calc R U . . .
O9 O 0.8974(7) 0.7325(7) 0.7039(6) 0.0323(18) Uani 1 1 d . . . . .
O2W O 1.1337(9) 1.0803(10) 0.6747(8) 0.055(2) Uani 1 1 d G . . . .
H2WA H 1.133689 1.043036 0.732553 0.083 Uiso 1 1 d DG U . . .
H2WB H 1.221601 1.128009 0.685555 0.083 Uiso 1 1 d G U . . .
O4 O 0.2567(7) 0.1088(7) 0.4447(7) 0.0358(19) Uani 1 1 d . . . . .
N1 N 0.7841(8) 0.9482(7) 0.9188(7) 0.0205(17) Uani 1 1 d . . . . .
O8 O 0.5523(7) 0.3660(8) 0.8953(6) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.8227(10) 0.7764(9) 1.0210(8) 0.0163(19) Uani 1 1 d . U . . .
O3W O 0.9214(13) 1.1730(10) 0.5240(10) 0.074(3) Uani 1 1 d G . . . .
H3WA H 0.964226 1.098817 0.512200 0.112 Uiso 1 1 d G U . . .
H3WB H 0.943077 1.206728 0.466541 0.112 Uiso 1 1 d G U . . .
C5 C 0.7148(10) 0.8411(9) 0.9515(9) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.7006(11) 1.0158(10) 0.8535(9) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.748162 1.086419 0.826396 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5558(11) 0.8074(9) 0.9217(8) 0.026(2) Uani 1 1 d . . . . .
H4A H 0.507267 0.734204 0.944876 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5443(11) 0.9775(10) 0.8284(9) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.486578 1.026460 0.785134 0.034 Uiso 1 1 calc R U . . .
C1 C 0.8814(11) 0.5987(10) 1.1239(9) 0.029(2) Uani 1 1 d . . . . .
H1A H 0.824720 0.566558 1.182131 0.035 Uiso 1 1 calc R U . . .
H1B H 0.967405 0.663873 1.165553 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9462(11) 0.4794(9) 1.0442(9) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.859368 0.416851 1.000293 0.035 Uiso 1 1 calc R U . . .
H2B H 1.004989 0.431428 1.092953 0.035 Uiso 1 1 calc R U . . .
O1W O 1.1390(7) 0.9034(7) 0.8317(6) 0.0341(18) Uani 1 1 d G . . . .
H1WA H 1.089386 0.832753 0.785745 0.051 Uiso 1 1 d G U . . .
H1WB H 1.234460 0.895814 0.819695 0.051 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
Mo1 Mo5 3.2047(12) . ?
Mo1 O7 2.325(6) 2_666 ?
Mo1 O15 1.895(6) . ?
Mo1 O14 1.993(6) . ?
Mo1 O13 2.323(6) . ?
Mo1 O12 1.685(6) . ?
Mo1 O9 1.700(6) . ?
Mo5 Mo4 3.2153(13) . ?
Mo5 O7 1.952(5) . ?
Mo5 O14 1.953(6) . ?
Mo5 O13 2.370(6) 2_666 ?
Mo5 O13 2.166(6) . ?
Mo5 O5 1.754(6) . ?
Mo5 O6 1.683(6) . ?
Mo2 O15 1.914(6) . ?
Mo2 O13 2.428(6) . ?
Mo2 O5 2.272(6) 2_666 ?
Mo2 O10 1.937(6) . ?
Mo2 O11 1.703(7) . ?
Mo2 O8 1.706(7) . ?
Mo4 O7 1.979(6) . ?
Mo4 O14 2.356(6) 2_666 ?
Mo4 O13 2.319(6) . ?
Mo4 O10 1.907(7) . ?
Mo4 O3 1.691(6) . ?
Mo4 O4 1.703(6) . ?
Cu1 O1 1.938(6) 2_777 ?
Cu1 O1 1.938(6) . ?
Cu1 N1 1.993(7) 2_777 ?
Cu1 N1 1.993(7) . ?
Cu1 O1W 2.431(6) . ?
Cu1 O1W 2.431(6) 2_777 ?
O1 C8 1.276(9) . ?
N3 C4 1.348(11) . ?
N3 C7 1.308(12) . ?
N4 H4 0.8600 . ?
N4 C8 1.315(11) . ?
N4 C1 1.486(11) . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8500 . ?
N1 C5 1.347(11) . ?
N1 C6 1.343(11) . ?
C8 C5 1.476(12) . ?
O3W H3WA 0.8503 . ?
O3W H3WB 0.8501 . ?
C5 C4 1.381(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(12) . ?
C4 H4A 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.516(12) . ?
C2 C2 1.548(17) 2_767 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mo1 Mo5 78.81(15) 2_666 . ?
O15 Mo1 Mo5 119.72(18) . . ?
O15 Mo1 O7 82.8(2) . 2_666 ?
O15 Mo1 O14 146.5(2) . . ?
O15 Mo1 O13 77.2(2) . . ?
O14 Mo1 Mo5 35.27(17) . . ?
O14 Mo1 O7 71.7(2) . 2_666 ?
O14 Mo1 O13 74.4(2) . . ?
O13 Mo1 Mo5 42.51(16) . . ?
O13 Mo1 O7 71.4(2) . 2_666 ?
O12 Mo1 Mo5 86.1(2) . . ?
O12 Mo1 O7 164.0(3) . 2_666 ?
O12 Mo1 O15 100.5(3) . . ?
O12 Mo1 O14 98.8(3) . . ?
O12 Mo1 O13 93.8(3) . . ?
O12 Mo1 O9 105.5(3) . . ?
O9 Mo1 Mo5 135.1(3) . . ?
O9 Mo1 O7 89.1(2) . 2_666 ?
O9 Mo1 O15 101.0(3) . . ?
O9 Mo1 O14 99.9(3) . . ?
O9 Mo1 O13 160.5(3) . . ?
Mo1 Mo5 Mo4 91.29(3) . . ?
O7 Mo5 Mo1 123.89(18) . . ?
O7 Mo5 Mo4 35.38(18) . . ?
O7 Mo5 O14 148.9(2) . . ?
O7 Mo5 O13 77.1(2) . 2_666 ?
O7 Mo5 O13 77.5(2) . . ?
O14 Mo5 Mo1 36.10(18) . . ?
O14 Mo5 Mo4 125.07(18) . . ?
O14 Mo5 O13 78.9(2) . . ?
O14 Mo5 O13 77.6(2) . 2_666 ?
O13 Mo5 Mo1 46.45(15) . . ?
O13 Mo5 Mo1 85.81(14) 2_666 . ?
O13 Mo5 Mo4 86.22(15) 2_666 . ?
O13 Mo5 Mo4 46.13(15) . . ?
O13 Mo5 O13 75.5(2) . 2_666 ?
O5 Mo5 Mo1 132.7(2) . . ?
O5 Mo5 Mo4 132.29(18) . . ?
O5 Mo5 O7 96.9(3) . . ?
O5 Mo5 O14 96.6(3) . . ?
O5 Mo5 O13 156.4(2) . . ?
O5 Mo5 O13 80.8(2) . 2_666 ?
O6 Mo5 Mo1 90.1(2) . . ?
O6 Mo5 Mo4 89.3(2) . . ?
O6 Mo5 O7 101.6(3) . . ?
O6 Mo5 O14 101.6(3) . . ?
O6 Mo5 O13 173.9(3) . 2_666 ?
O6 Mo5 O13 98.3(3) . . ?
O6 Mo5 O5 105.3(3) . . ?
O15 Mo2 O13 74.3(2) . . ?
O15 Mo2 O5 77.4(2) . 2_666 ?
O15 Mo2 O10 145.3(3) . . ?
O5 Mo2 O13 70.5(2) 2_666 . ?
O10 Mo2 O13 74.2(2) . . ?
O10 Mo2 O5 78.6(2) . 2_666 ?
O11 Mo2 O15 98.5(3) . . ?
O11 Mo2 O13 94.1(3) . . ?
O11 Mo2 O5 164.6(3) . 2_666 ?
O11 Mo2 O10 97.9(3) . . ?
O11 Mo2 O8 105.7(3) . . ?
O8 Mo2 O15 101.7(3) . . ?
O8 Mo2 O13 160.2(3) . . ?
O8 Mo2 O5 89.8(3) . 2_666 ?
O8 Mo2 O10 103.0(3) . . ?
O7 Mo4 Mo5 34.83(16) . . ?
O7 Mo4 O14 71.2(2) . 2_666 ?
O7 Mo4 O13 73.4(2) . . ?
O14 Mo4 Mo5 79.32(14) 2_666 . ?
O13 Mo4 Mo5 42.32(16) . . ?
O13 Mo4 O14 71.4(2) . 2_666 ?
O10 Mo4 Mo5 119.77(18) . . ?
O10 Mo4 O7 146.0(3) . . ?
O10 Mo4 O14 83.3(2) . 2_666 ?
O10 Mo4 O13 77.5(2) . . ?
O3 Mo4 Mo5 84.0(2) . . ?
O3 Mo4 O7 96.9(3) . . ?
O3 Mo4 O14 163.0(3) . 2_666 ?
O3 Mo4 O13 93.8(3) . . ?
O3 Mo4 O10 102.2(3) . . ?
O3 Mo4 O4 106.5(3) . . ?
O4 Mo4 Mo5 135.4(3) . . ?
O4 Mo4 O7 100.6(3) . . ?
O4 Mo4 O14 88.0(3) . 2_666 ?
O4 Mo4 O13 159.5(3) . . ?
O4 Mo4 O10 100.6(3) . . ?
O1 Cu1 O1 180.0 2_777 . ?
O1 Cu1 N1 83.2(3) 2_777 2_777 ?
O1 Cu1 N1 96.8(3) 2_777 . ?
O1 Cu1 N1 83.2(3) . . ?
O1 Cu1 N1 96.8(3) . 2_777 ?
O1 Cu1 O1W 86.0(3) . 2_777 ?
O1 Cu1 O1W 86.0(3) 2_777 . ?
O1 Cu1 O1W 94.0(3) 2_777 2_777 ?
O1 Cu1 O1W 94.0(3) . . ?
N1 Cu1 N1 180.0(4) . 2_777 ?
N1 Cu1 O1W 83.1(3) . 2_777 ?
N1 Cu1 O1W 83.1(3) 2_777 . ?
N1 Cu1 O1W 96.9(3) . . ?
N1 Cu1 O1W 96.9(3) 2_777 2_777 ?
O1W Cu1 O1W 180.0 . 2_777 ?
Mo5 O7 Mo1 111.0(3) . 2_666 ?
Mo5 O7 Mo4 109.8(3) . . ?
Mo4 O7 Mo1 104.9(2) . 2_666 ?
Mo1 O15 Mo2 116.5(3) . . ?
Mo1 O14 Mo4 103.3(2) . 2_666 ?
Mo5 O14 Mo1 108.6(3) . . ?
Mo5 O14 Mo4 110.3(2) . 2_666 ?
C8 O1 Cu1 113.2(6) . . ?
Mo1 O13 Mo5 97.6(2) . 2_666 ?
Mo1 O13 Mo2 85.9(2) . . ?
Mo5 O13 Mo1 91.0(2) . . ?
Mo5 O13 Mo5 104.5(2) . 2_666 ?
Mo5 O13 Mo2 91.7(2) 2_666 . ?
Mo5 O13 Mo2 163.8(3) . . ?
Mo5 O13 Mo4 91.5(2) . . ?
Mo4 O13 Mo1 162.9(3) . . ?
Mo4 O13 Mo5 98.2(2) . 2_666 ?
Mo4 O13 Mo2 86.9(2) . . ?
Mo5 O5 Mo2 117.0(3) . 2_666 ?
Mo4 O10 Mo2 116.3(3) . . ?
C7 N3 C4 116.1(8) . . ?
C8 N4 H4 118.9 . . ?
C8 N4 C1 122.2(8) . . ?
C1 N4 H4 118.9 . . ?
H2WA O2W H2WB 104.5 . . ?
C5 N1 Cu1 110.8(6) . . ?
C6 N1 Cu1 128.4(6) . . ?
C6 N1 C5 120.1(8) . . ?
O1 C8 N4 121.2(8) . . ?
O1 C8 C5 117.7(8) . . ?
N4 C8 C5 121.1(8) . . ?
H3WA O3W H3WB 104.5 . . ?
N1 C5 C8 113.6(7) . . ?
N1 C5 C4 118.7(9) . . ?
C4 C5 C8 127.7(9) . . ?
N1 C6 H6 121.1 . . ?
N1 C6 C7 117.9(9) . . ?
C7 C6 H6 121.1 . . ?
N3 C4 C5 122.1(9) . . ?
N3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
N3 C7 C6 125.1(9) . . ?
N3 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N4 C1 H1A 109.4 . . ?
N4 C1 H1B 109.4 . . ?
N4 C1 C2 111.4(8) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C1 C2 C2 114.0(10) . 2_767 ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C2 C2 H2A 108.8 2_767 . ?
C2 C2 H2B 108.8 2_767 . ?
H2A C2 H2B 107.7 . . ?
Cu1 O1W H1WA 113.2 . . ?
Cu1 O1W H1WB 135.5 . . ?
H1WA O1W H1WB 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
Mo1 Mo5 O5 Mo2 -75.9(3) . . . 2_666 ?
Mo5 Mo1 O15 Mo2 22.4(4) . . . . ?
Mo4 Mo5 O5 Mo2 75.9(4) . . . 2_666 ?
Cu1 O1 C8 N4 -173.5(6) . . . . ?
Cu1 O1 C8 C5 7.9(10) . . . . ?
Cu1 N1 C5 C8 -9.7(9) . . . . ?
Cu1 N1 C5 C4 168.0(7) . . . . ?
Cu1 N1 C6 C7 -165.8(7) . . . . ?
O7 Mo1 O15 Mo2 95.1(3) 2_666 . . . ?
O7 Mo5 O5 Mo2 75.3(3) . . . 2_666 ?
O14 Mo1 O15 Mo2 55.1(6) . . . . ?
O14 Mo5 O5 Mo2 -76.7(3) . . . 2_666 ?
O1 C8 C5 N1 1.5(12) . . . . ?
O1 C8 C5 C4 -175.9(9) . . . . ?
O13 Mo1 O15 Mo2 22.5(3) . . . . ?
O13 Mo5 O5 Mo2 -0.4(3) 2_666 . . 2_666 ?
O13 Mo5 O5 Mo2 0.9(8) . . . 2_666 ?
O6 Mo5 O5 Mo2 179.4(3) . . . 2_666 ?
O12 Mo1 O15 Mo2 -69.1(4) . . . . ?
N4 C8 C5 N1 -177.0(8) . . . . ?
N4 C8 C5 C4 5.5(14) . . . . ?
N4 C1 C2 C2 65.1(13) . . . 2_767 ?
O9 Mo1 O15 Mo2 -177.3(3) . . . . ?
N1 C5 C4 N3 0.7(14) . . . . ?
N1 C6 C7 N3 -1.9(15) . . . . ?
C8 N4 C1 C2 -96.8(10) . . . . ?
C8 C5 C4 N3 178.1(9) . . . . ?
C5 N1 C6 C7 3.9(14) . . . . ?
C6 N1 C5 C8 179.0(8) . . . . ?
C6 N1 C5 C4 -3.3(13) . . . . ?
C4 N3 C7 C6 -0.6(14) . . . . ?
C7 N3 C4 C5 1.2(13) . . . . ?
C1 N4 C8 O1 0.6(13) . . . . ?
C1 N4 C8 C5 179.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2047061'
loop_
_audit_author_name
_audit_author_address
ziweiwie
;Bohai University
China
;
_audit_update_record             
;
2020-11-29 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, C16 H24 Cu N6 O4, 4(H2 O)'
_chemical_formula_sum            'C16 H32 Cu Mo8 N6 O34'
_chemical_formula_weight         1683.53
_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                   8.5646(4)
_cell_length_b                   10.2203(5)
_cell_length_c                   12.2734(6)
_cell_angle_alpha                104.3820(10)
_cell_angle_beta                 92.5030(10)
_cell_angle_gamma                96.4920(10)
_cell_volume                     1031.11(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2894
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.968
_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    2.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             807
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4146
_reflns_number_total             5122
_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         2.018
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.020
_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)+(0.0236P)²+2.0777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C5(H5)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.62064(3) 0.42093(3) 0.39201(3) 0.01433(7) Uani 1 1 d . . . . .
Mo2 Mo 0.79283(4) 0.59621(3) 0.62999(3) 0.01784(8) Uani 1 1 d . . . . .
Mo3 Mo 0.58863(4) 0.40347(3) 0.75939(3) 0.01975(8) Uani 1 1 d . . . . .
Mo4 Mo 0.41242(4) 0.22943(3) 0.51934(3) 0.01835(8) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 1.000000 1.000000 0.03048(18) Uani 1 2 d DS . P . .
O7 O 0.4303(3) 0.2923(2) 0.3784(2) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.7417(3) 0.5948(3) 0.4699(2) 0.0172(5) Uani 1 1 d . . . . .
O3 O 0.5786(3) 0.4351(2) 0.5685(2) 0.0167(5) Uani 1 1 d . . . . .
O4 O 0.4112(3) 0.2806(3) 0.6790(2) 0.0222(6) Uani 1 1 d . . . . .
O5 O 0.7594(3) 0.3140(3) 0.3786(2) 0.0241(6) Uani 1 1 d . . . . .
O6 O 0.5952(3) 0.4540(3) 0.2599(2) 0.0220(6) Uani 1 1 d . . . . .
O1 O 0.9535(3) 0.8445(3) 1.0664(3) 0.0321(7) Uani 1 1 d . . . . .
O8 O 0.7163(3) 0.5725(3) 0.7682(2) 0.0233(6) Uani 1 1 d . . . . .
O9 O 0.5673(3) 0.1381(3) 0.5038(2) 0.0279(6) Uani 1 1 d . . . . .
O10 O 0.9250(3) 0.4823(3) 0.6091(2) 0.0281(6) Uani 1 1 d . . . . .
O11 O 0.5505(3) 0.4185(3) 0.8968(2) 0.0319(7) Uani 1 1 d . . . . .
O12 O 0.9021(3) 0.7532(3) 0.6746(3) 0.0297(7) Uani 1 1 d . . . . .
O13 O 0.2489(3) 0.1133(3) 0.4828(3) 0.0315(7) Uani 1 1 d . . . . .
O14 O 0.7297(3) 0.2971(3) 0.7354(3) 0.0309(7) Uani 1 1 d . . . . .
N1 N 0.7845(4) 0.9365(3) 0.9273(3) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.4668(4) 0.8527(3) 0.8750(3) 0.0236(7) Uani 1 1 d . . . . .
N3 N 0.7782(4) 0.6617(4) 1.0582(3) 0.0265(8) Uani 1 1 d . . . . .
H3 H 0.684117 0.621657 1.036704 0.032 Uiso 1 1 calc R U . . .
O1W O 1.1240(4) 0.8550(5) 0.8569(3) 0.0598(12) Uani 1 1 d G . . . .
H1WA H 1.083070 0.807331 0.793019 0.090 Uiso 1 1 d DG U . . .
H1WB H 1.218316 0.836723 0.859044 0.090 Uiso 1 1 d DG U . . .
C1 C 0.7126(4) 0.8320(4) 0.9627(3) 0.0194(8) Uani 1 1 d . . . . .
C2 C 0.5520(4) 0.7919(4) 0.9365(3) 0.0221(8) Uani 1 1 d . . . . .
H2 H 0.502756 0.720924 0.962560 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8202(5) 0.7764(4) 1.0329(3) 0.0225(8) Uani 1 1 d . . . . .
C4 C 0.5414(5) 0.9507(4) 0.8344(3) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.7031(5) 0.9931(4) 0.8630(3) 0.0266(9) Uani 1 1 d . . . . .
H5 H 0.753283 1.062723 0.835641 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9481(5) 0.4783(5) 1.0426(4) 0.0339(10) Uani 1 1 d . . . . .
H6A H 1.008979 0.433482 1.087612 0.041 Uiso 1 1 calc R U . . .
H6B H 0.861135 0.412423 1.002422 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4496(5) 1.0155(5) 0.7611(4) 0.0335(10) Uani 1 1 d . . . . .
H7A H 0.366255 0.949863 0.717988 0.050 Uiso 1 1 calc R U . . .
H7B H 0.517893 1.047859 0.710773 0.050 Uiso 1 1 calc R U . . .
H7C H 0.405386 1.090657 0.807177 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8819(5) 0.5962(5) 1.1213(4) 0.0318(10) Uani 1 1 d . . . . .
H8A H 0.822927 0.562495 1.176589 0.038 Uiso 1 1 calc R U . . .
H8B H 0.968153 0.662958 1.161342 0.038 Uiso 1 1 calc R U . . .
O3W O 0.9133(5) 0.1849(5) 0.5372(4) 0.0599(11) Uani 1 1 d G . . . .
H3WA H 0.816488 0.152673 0.524291 0.090 Uiso 1 1 d G U . . .
H3WB H 0.945753 0.182415 0.472356 0.090 Uiso 1 1 d G U . . .
O2W O 0.9534(11) -0.0425(8) 0.3220(4) 0.139(3) Uani 1 1 d G . . . .
H2WA H 1.011266 -0.086927 0.353482 0.208 Uiso 1 1 d G U . . .
H2WB H 0.983827 -0.053827 0.255642 0.208 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.2160(5) . ?
Mo1 O7 1.948(2) . ?
Mo1 O2 1.950(2) . ?
Mo1 O3 2.183(2) . ?
Mo1 O3 2.366(2) 2_666 ?
Mo1 O5 1.690(3) . ?
Mo1 O6 1.746(3) . ?
Mo2 O7 2.344(3) 2_666 ?
Mo2 O2 1.990(3) . ?
Mo2 O3 2.286(2) . ?
Mo2 O8 1.905(3) . ?
Mo2 O10 1.696(3) . ?
Mo2 O12 1.712(3) . ?
Mo3 O3 2.443(2) . ?
Mo3 O4 1.918(3) . ?
Mo3 O6 2.305(3) 2_666 ?
Mo3 O8 1.914(3) . ?
Mo3 O11 1.705(3) . ?
Mo3 O14 1.702(3) . ?
Mo4 O7 1.996(3) . ?
Mo4 O2 2.328(3) 2_666 ?
Mo4 O3 2.329(2) . ?
Mo4 O4 1.899(3) . ?
Mo4 O9 1.697(3) . ?
Mo4 O13 1.696(3) . ?
Cu1 O1 1.969(3) . ?
Cu1 O1 1.969(3) 2_777 ?
Cu1 N1 1.980(3) . ?
Cu1 N1 1.981(3) 2_777 ?
Cu1 O1W 2.374(4) . ?
Cu1 O1W 2.374(4) 2_777 ?
O1 C3 1.262(5) . ?
N1 C1 1.347(5) . ?
N1 C5 1.309(5) . ?
N2 C2 1.333(5) . ?
N2 C4 1.338(5) . ?
N3 H3 0.8600 . ?
N3 C3 1.303(5) . ?
N3 C8 1.472(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8503 . ?
C1 C2 1.390(5) . ?
C1 C3 1.486(5) . ?
C2 H2 0.9300 . ?
C4 C5 1.406(6) . ?
C4 C7 1.490(6) . ?
C5 H5 0.9300 . ?
C6 C6 1.518(8) 2_767 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C8 1.527(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O3W H3WA 0.8496 . ?
O3W H3WB 0.8500 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8498 . ?

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
O7 Mo1 Mo2 123.41(7) . . ?
O7 Mo1 O2 148.61(10) . . ?
O7 Mo1 O3 77.13(9) . 2_666 ?
O7 Mo1 O3 78.16(10) . . ?
O2 Mo1 Mo2 35.70(7) . . ?
O2 Mo1 O3 77.27(10) . . ?
O2 Mo1 O3 77.90(9) . 2_666 ?
O3 Mo1 Mo2 45.27(6) . . ?
O3 Mo1 Mo2 85.93(6) 2_666 . ?
O3 Mo1 O3 75.13(10) . 2_666 ?
O5 Mo1 Mo2 90.21(9) . . ?
O5 Mo1 O7 100.50(12) . . ?
O5 Mo1 O2 102.08(12) . . ?
O5 Mo1 O3 173.23(11) . 2_666 ?
O5 Mo1 O3 98.21(12) . . ?
O5 Mo1 O6 105.28(13) . . ?
O6 Mo1 Mo2 133.35(9) . . ?
O6 Mo1 O7 97.12(11) . . ?
O6 Mo1 O2 97.65(11) . . ?
O6 Mo1 O3 156.51(11) . . ?
O6 Mo1 O3 81.38(11) . 2_666 ?
O7 Mo2 Mo1 79.20(6) 2_666 . ?
O2 Mo2 Mo1 34.87(7) . . ?
O2 Mo2 O7 71.67(9) . 2_666 ?
O2 Mo2 O3 74.08(9) . . ?
O3 Mo2 Mo1 42.71(6) . . ?
O3 Mo2 O7 71.63(9) . 2_666 ?
O8 Mo2 Mo1 120.64(8) . . ?
O8 Mo2 O7 83.76(10) . 2_666 ?
O8 Mo2 O2 147.29(11) . . ?
O8 Mo2 O3 77.93(10) . . ?
O10 Mo2 Mo1 86.12(10) . . ?
O10 Mo2 O7 164.64(12) . 2_666 ?
O10 Mo2 O2 98.66(12) . . ?
O10 Mo2 O3 94.49(12) . . ?
O10 Mo2 O8 100.09(13) . . ?
O10 Mo2 O12 105.72(14) . . ?
O12 Mo2 Mo1 134.14(10) . . ?
O12 Mo2 O7 87.92(12) . 2_666 ?
O12 Mo2 O2 99.30(12) . . ?
O12 Mo2 O3 159.54(12) . . ?
O12 Mo2 O8 101.07(13) . . ?
O4 Mo3 O3 74.28(9) . . ?
O4 Mo3 O6 76.62(11) . 2_666 ?
O6 Mo3 O3 69.89(9) 2_666 . ?
O8 Mo3 O3 73.89(10) . . ?
O8 Mo3 O4 144.10(11) . . ?
O8 Mo3 O6 77.21(11) . 2_666 ?
O11 Mo3 O3 160.88(12) . . ?
O11 Mo3 O4 102.71(13) . . ?
O11 Mo3 O6 91.01(12) . 2_666 ?
O11 Mo3 O8 101.88(13) . . ?
O14 Mo3 O3 94.22(12) . . ?
O14 Mo3 O4 99.17(13) . . ?
O14 Mo3 O6 164.10(12) . 2_666 ?
O14 Mo3 O8 99.30(13) . . ?
O14 Mo3 O11 104.89(15) . . ?
O7 Mo4 O2 71.93(9) . 2_666 ?
O7 Mo4 O3 73.80(9) . . ?
O2 Mo4 O3 71.85(9) 2_666 . ?
O4 Mo4 O7 146.61(11) . . ?
O4 Mo4 O2 83.34(10) . 2_666 ?
O4 Mo4 O3 77.43(10) . . ?
O9 Mo4 O7 97.05(12) . . ?
O9 Mo4 O2 162.27(11) . 2_666 ?
O9 Mo4 O3 91.97(11) . . ?
O9 Mo4 O4 100.55(13) . . ?
O13 Mo4 O7 100.55(13) . . ?
O13 Mo4 O2 90.22(12) . 2_666 ?
O13 Mo4 O3 162.05(12) . . ?
O13 Mo4 O4 101.64(13) . . ?
O13 Mo4 O9 105.73(14) . . ?
O1 Cu1 O1 180.0 2_777 . ?
O1 Cu1 N1 97.48(13) 2_777 . ?
O1 Cu1 N1 82.52(13) . . ?
O1 Cu1 N1 97.48(13) . 2_777 ?
O1 Cu1 N1 82.52(13) 2_777 2_777 ?
O1 Cu1 O1W 88.00(16) 2_777 2_777 ?
O1 Cu1 O1W 88.00(16) . . ?
O1 Cu1 O1W 92.00(16) . 2_777 ?
O1 Cu1 O1W 92.00(16) 2_777 . ?
N1 Cu1 N1 180.0(2) . 2_777 ?
N1 Cu1 O1W 85.44(13) 2_777 . ?
N1 Cu1 O1W 94.56(13) . . ?
N1 Cu1 O1W 85.44(13) . 2_777 ?
N1 Cu1 O1W 94.56(13) 2_777 2_777 ?
O1W Cu1 O1W 180.0 2_777 . ?
Mo1 O7 Mo2 109.90(11) . 2_666 ?
Mo1 O7 Mo4 109.92(12) . . ?
Mo4 O7 Mo2 103.60(10) . 2_666 ?
Mo1 O2 Mo2 109.43(12) . . ?
Mo1 O2 Mo4 110.23(11) . 2_666 ?
Mo2 O2 Mo4 104.35(11) . 2_666 ?
Mo1 O3 Mo1 104.86(10) . 2_666 ?
Mo1 O3 Mo2 92.02(9) . . ?
Mo1 O3 Mo3 92.05(8) 2_666 . ?
Mo1 O3 Mo3 163.06(12) . . ?
Mo1 O3 Mo4 91.33(9) . . ?
Mo2 O3 Mo1 98.35(9) . 2_666 ?
Mo2 O3 Mo3 86.33(8) . . ?
Mo2 O3 Mo4 162.94(12) . . ?
Mo4 O3 Mo1 96.94(9) . 2_666 ?
Mo4 O3 Mo3 85.61(8) . . ?
Mo4 O4 Mo3 116.36(13) . . ?
Mo1 O6 Mo3 116.68(13) . 2_666 ?
C3 O1 Cu1 113.8(3) . . ?
Mo2 O8 Mo3 115.92(13) . . ?
C1 N1 Cu1 112.4(3) . . ?
C5 N1 Cu1 128.0(3) . . ?
C5 N1 C1 119.0(3) . . ?
C2 N2 C4 118.1(3) . . ?
C3 N3 H3 118.0 . . ?
C3 N3 C8 124.0(4) . . ?
C8 N3 H3 118.0 . . ?
Cu1 O1W H1WA 127.7 . . ?
Cu1 O1W H1WB 127.7 . . ?
H1WA O1W H1WB 104.5 . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 C3 113.0(3) . . ?
C2 C1 C3 127.3(4) . . ?
N2 C2 C1 121.7(4) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
O1 C3 N3 121.7(4) . . ?
O1 C3 C1 117.3(3) . . ?
N3 C3 C1 121.0(3) . . ?
N2 C4 C5 120.1(4) . . ?
N2 C4 C7 118.9(4) . . ?
C5 C4 C7 121.0(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C6 C6 H6A 108.8 2_767 . ?
C6 C6 H6B 108.8 2_767 . ?
C6 C6 C8 113.6(5) 2_767 . ?
H6A C6 H6B 107.7 . . ?
C8 C6 H6A 108.8 . . ?
C8 C6 H6B 108.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C6 111.3(4) . . ?
N3 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C6 C8 H8A 109.4 . . ?
C6 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
H3WA O3W H3WB 104.5 . . ?
H2WA O2W H2WB 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
Mo2 Mo1 O6 Mo3 -75.31(16) . . . 2_666 ?
Cu1 O1 C3 N3 172.0(3) . . . . ?
Cu1 O1 C3 C1 -7.7(5) . . . . ?
Cu1 N1 C1 C2 168.1(3) . . . . ?
Cu1 N1 C1 C3 -9.0(4) . . . . ?
Cu1 N1 C5 C4 -168.1(3) . . . . ?
O7 Mo1 O6 Mo3 76.47(14) . . . 2_666 ?
O7 Mo4 O4 Mo3 -54.0(3) . . . . ?
O2 Mo1 O6 Mo3 -75.75(14) . . . 2_666 ?
O2 Mo4 O4 Mo3 -95.84(14) 2_666 . . . ?
O3 Mo1 O6 Mo3 -0.1(4) . . . 2_666 ?
O3 Mo1 O6 Mo3 0.70(12) 2_666 . . 2_666 ?
O3 Mo4 O4 Mo3 -23.02(13) . . . . ?
O5 Mo1 O6 Mo3 179.44(13) . . . 2_666 ?
O9 Mo4 O4 Mo3 66.66(17) . . . . ?
O13 Mo4 O4 Mo3 175.31(15) . . . . ?
N1 C1 C2 N2 1.3(6) . . . . ?
N1 C1 C3 O1 11.5(5) . . . . ?
N1 C1 C3 N3 -168.3(4) . . . . ?
N2 C4 C5 N1 1.4(6) . . . . ?
C1 N1 C5 C4 2.7(6) . . . . ?
C2 N2 C4 C5 -4.1(6) . . . . ?
C2 N2 C4 C7 177.2(4) . . . . ?
C2 C1 C3 O1 -165.4(4) . . . . ?
C2 C1 C3 N3 14.9(6) . . . . ?
C3 N3 C8 C6 -102.0(5) . . . . ?
C3 C1 C2 N2 178.0(4) . . . . ?
C4 N2 C2 C1 2.8(6) . . . . ?
C5 N1 C1 C2 -4.1(6) . . . . ?
C5 N1 C1 C3 178.8(4) . . . . ?
C6 C6 C8 N3 62.9(6) 2_767 . . . ?
C7 C4 C5 N1 -180.0(4) . . . . ?
C8 N3 C3 O1 -3.6(6) . . . . ?
C8 N3 C3 C1 176.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



