# 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 2022

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

data_V8
_database_code_depnum_ccdc_archive 'CCDC 2093327'
loop_
_audit_author_name
_audit_author_address
'Yuxiang Xin'
;Heilongjiang University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2020-05-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_formula_moiety         'C216 H72 Cu48 N96 O176, 4(Mo2 O20 P0.5 V4)'
_chemical_formula_weight         12610.132
_chemical_oxdiff_formula         'Cu C N O P'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -0.02879 2.75323 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
V 0.07630 2.19648 10.29710 7.35110 2.07030 2.05710 6.86570 0.43850 26.89380
102.47800 1.21990001202
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-z,y
3 x,z,-y
4 z,y,-x
5 -z,y,x
6 -y,x,z
7 y,-x,z
8 z,x,y
9 y,z,x
10 -y,-z,x
11 z,-x,-y
12 -y,z,-x
13 -z,-x,y
14 -z,x,-y
15 y,-z,-x
16 x,-y,-z
17 -x,y,-z
18 -x,-y,z
19 y,x,-z
20 -y,-x,-z
21 z,-y,x
22 -z,-y,-x
23 -x,z,y
24 -x,-z,-y
25 -x,-y,-z
26 -x,z,-y
27 -x,-z,y
28 -z,-y,x
29 z,-y,-x
30 y,-x,-z
31 -y,x,-z
32 -z,-x,-y
33 -y,-z,-x
34 y,z,-x
35 -z,x,y
36 y,-z,x
37 z,x,-y
38 z,-x,y
39 -y,z,x
40 -x,y,z
41 x,-y,z
42 x,y,-z
43 -y,-x,z
44 y,x,z
45 -z,y,-x
46 z,y,x
47 x,-z,-y
48 x,z,y
49 x,y+1/2,z+1/2
50 x,-z+1/2,y+1/2
51 x,z+1/2,-y+1/2
52 z,y+1/2,-x+1/2
53 -z,y+1/2,x+1/2
54 -y,x+1/2,z+1/2
55 y,-x+1/2,z+1/2
56 z,x+1/2,y+1/2
57 y,z+1/2,x+1/2
58 -y,-z+1/2,x+1/2
59 z,-x+1/2,-y+1/2
60 -y,z+1/2,-x+1/2
61 -z,-x+1/2,y+1/2
62 -z,x+1/2,-y+1/2
63 y,-z+1/2,-x+1/2
64 x,-y+1/2,-z+1/2
65 -x,y+1/2,-z+1/2
66 -x,-y+1/2,z+1/2
67 y,x+1/2,-z+1/2
68 -y,-x+1/2,-z+1/2
69 z,-y+1/2,x+1/2
70 -z,-y+1/2,-x+1/2
71 -x,z+1/2,y+1/2
72 -x,-z+1/2,-y+1/2
73 -x,-y+1/2,-z+1/2
74 -x,z+1/2,-y+1/2
75 -x,-z+1/2,y+1/2
76 -z,-y+1/2,x+1/2
77 z,-y+1/2,-x+1/2
78 y,-x+1/2,-z+1/2
79 -y,x+1/2,-z+1/2
80 -z,-x+1/2,-y+1/2
81 -y,-z+1/2,-x+1/2
82 y,z+1/2,-x+1/2
83 -z,x+1/2,y+1/2
84 y,-z+1/2,x+1/2
85 z,x+1/2,-y+1/2
86 z,-x+1/2,y+1/2
87 -y,z+1/2,x+1/2
88 -x,y+1/2,z+1/2
89 x,-y+1/2,z+1/2
90 x,y+1/2,-z+1/2
91 -y,-x+1/2,z+1/2
92 y,x+1/2,z+1/2
93 -z,y+1/2,-x+1/2
94 z,y+1/2,x+1/2
95 x,-z+1/2,-y+1/2
96 x,z+1/2,y+1/2
97 x+1/2,y,z+1/2
98 x+1/2,-z,y+1/2
99 x+1/2,z,-y+1/2
100 z+1/2,y,-x+1/2
101 -z+1/2,y,x+1/2
102 -y+1/2,x,z+1/2
103 y+1/2,-x,z+1/2
104 z+1/2,x,y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,-z,x+1/2
107 z+1/2,-x,-y+1/2
108 -y+1/2,z,-x+1/2
109 -z+1/2,-x,y+1/2
110 -z+1/2,x,-y+1/2
111 y+1/2,-z,-x+1/2
112 x+1/2,-y,-z+1/2
113 -x+1/2,y,-z+1/2
114 -x+1/2,-y,z+1/2
115 y+1/2,x,-z+1/2
116 -y+1/2,-x,-z+1/2
117 z+1/2,-y,x+1/2
118 -z+1/2,-y,-x+1/2
119 -x+1/2,z,y+1/2
120 -x+1/2,-z,-y+1/2
121 -x+1/2,-y,-z+1/2
122 -x+1/2,z,-y+1/2
123 -x+1/2,-z,y+1/2
124 -z+1/2,-y,x+1/2
125 z+1/2,-y,-x+1/2
126 y+1/2,-x,-z+1/2
127 -y+1/2,x,-z+1/2
128 -z+1/2,-x,-y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,z,-x+1/2
131 -z+1/2,x,y+1/2
132 y+1/2,-z,x+1/2
133 z+1/2,x,-y+1/2
134 z+1/2,-x,y+1/2
135 -y+1/2,z,x+1/2
136 -x+1/2,y,z+1/2
137 x+1/2,-y,z+1/2
138 x+1/2,y,-z+1/2
139 -y+1/2,-x,z+1/2
140 y+1/2,x,z+1/2
141 -z+1/2,y,-x+1/2
142 z+1/2,y,x+1/2
143 x+1/2,-z,-y+1/2
144 x+1/2,z,y+1/2
145 x+1/2,y+1/2,z
146 x+1/2,-z+1/2,y
147 x+1/2,z+1/2,-y
148 z+1/2,y+1/2,-x
149 -z+1/2,y+1/2,x
150 -y+1/2,x+1/2,z
151 y+1/2,-x+1/2,z
152 z+1/2,x+1/2,y
153 y+1/2,z+1/2,x
154 -y+1/2,-z+1/2,x
155 z+1/2,-x+1/2,-y
156 -y+1/2,z+1/2,-x
157 -z+1/2,-x+1/2,y
158 -z+1/2,x+1/2,-y
159 y+1/2,-z+1/2,-x
160 x+1/2,-y+1/2,-z
161 -x+1/2,y+1/2,-z
162 -x+1/2,-y+1/2,z
163 y+1/2,x+1/2,-z
164 -y+1/2,-x+1/2,-z
165 z+1/2,-y+1/2,x
166 -z+1/2,-y+1/2,-x
167 -x+1/2,z+1/2,y
168 -x+1/2,-z+1/2,-y
169 -x+1/2,-y+1/2,-z
170 -x+1/2,z+1/2,-y
171 -x+1/2,-z+1/2,y
172 -z+1/2,-y+1/2,x
173 z+1/2,-y+1/2,-x
174 y+1/2,-x+1/2,-z
175 -y+1/2,x+1/2,-z
176 -z+1/2,-x+1/2,-y
177 -y+1/2,-z+1/2,-x
178 y+1/2,z+1/2,-x
179 -z+1/2,x+1/2,y
180 y+1/2,-z+1/2,x
181 z+1/2,x+1/2,-y
182 z+1/2,-x+1/2,y
183 -y+1/2,z+1/2,x
184 -x+1/2,y+1/2,z
185 x+1/2,-y+1/2,z
186 x+1/2,y+1/2,-z
187 -y+1/2,-x+1/2,z
188 y+1/2,x+1/2,z
189 -z+1/2,y+1/2,-x
190 z+1/2,y+1/2,x
191 x+1/2,-z+1/2,-y
192 x+1/2,z+1/2,y

_symmetry_Int_Tables_number      225
_cell_length_a                   44.4496(2)
_cell_length_b                   44.4496(2)
_cell_length_c                   44.4496(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     87822.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14024
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4320
_cell_measurement_theta_min      2.8340
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       block
_exptl_crystal_F_000             24183.861
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.9930
_diffrn_reflns_Laue_measured_fraction_max 0.9712
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            24270
_diffrn_reflns_point_group_measured_fraction_full 0.9930
_diffrn_reflns_point_group_measured_fraction_max 0.9712
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.62
_diffrn_reflns_theta_min         2.81
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.9712
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  20.00   0.50   30.00    --   45.87 -15.00 -31.00   56
  2  ω     73.00 106.00   0.50   30.00    --   45.87 130.00  -8.00   66
  3  ω    -56.00 -29.00   0.50  130.00    -- -102.00  61.00 -60.00   54
  4  ω   -174.00 -99.00   0.50  130.00    -- -102.00-138.00 104.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0244926000
_diffrn_orient_matrix_UB_12      -0.0040631000
_diffrn_orient_matrix_UB_13      0.0241886000
_diffrn_orient_matrix_UB_21      0.0244510000
_diffrn_orient_matrix_UB_22      -0.0054859000
_diffrn_orient_matrix_UB_23      0.0239175000
_diffrn_orient_matrix_UB_31      0.0010065000
_diffrn_orient_matrix_UB_32      0.0339783000
_diffrn_orient_matrix_UB_33      0.0067726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              54
_reflns_limit_k_min              2
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                3830
_reflns_number_total             4177
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.8137
_refine_diff_density_min         -0.9364
_refine_diff_density_rms         0.1412
_refine_ls_d_res_high            0.8035
_refine_ls_d_res_low             15.7153
_refine_ls_goodness_of_fit_ref   1.0543
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.0536
_refine_ls_shift/su_max          1.0392
_refine_ls_shift/su_mean         0.0083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1841P)²+850.7488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.2861
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Mo1, V1}
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Mo1) = Uanis(V1)
Uanis(O6A) = Uanis(O6B)
4. Others
 Fixed Sof: V1(0.333335) Mo1(0.166665) O6A(0.25) O6B(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu1 Cu 0.626480(15) 0.5 0.626480(15) 0.0319(3) Uani 1.000000 4 S T P .
Cu2 Cu 0.668738(15) 0.5 0.668738(15) 0.0310(3) Uani 1.000000 4 S T P .
Cu3 Cu 0.67629(4) 0.62323(4) 0.82371(4) 0.1195(9) Uani 1.000000 2 S T P .
O2 O 0.64354(8) 0.53090(7) 0.68723(7) 0.0516(8) Uani 1.000000 1 . . . .
O1 O 0.60804(7) 0.53096(7) 0.65128(7) 0.0509(8) Uani 1.000000 1 . . . .
O4 O 0.70248(10) 0.5 0.70248(10) 0.072(2) Uani 1.000000 4 S T P .
C3 C 0.60481(11) 0.56651(10) 0.69033(11) 0.0503(11) Uani 1.000000 1 . . . .
C2 C 0.57965(11) 0.57965(11) 0.67706(15) 0.0461(13) Uani 1.000000 2 S T P .
H2 H 0.57168(11) 0.57168(11) 0.65944(15) 0.0553(16) Uiso 1.000000 2 RS T P .
C1 C 0.61999(10) 0.54044(10) 0.67514(11) 0.0461(10) Uani 1.000000 1 . . . .
N1 N 0.64587(16) 0.62513(14) 0.79272(15) 0.102(2) Uani 1.000000 1 . . . .
C4 C 0.61652(12) 0.57841(12) 0.71645(12) 0.0572(13) Uani 1.000000 1 . . . .
H4 H 0.63364(12) 0.56992(12) 0.72498(12) 0.0687(15) Uiso 1.000000 1 R . . .
N2 N 0.64120(15) 0.60604(13) 0.77031(13) 0.094(2) Uani 1.000000 1 . . . .
C5 C 0.60296(15) 0.60296(15) 0.73008(18) 0.066(2) Uani 1.000000 2 S T P .
O9 O 0.7295(3) 0.7295(3) 0.7705(3) 0.139(6) Uani 1.000020 6 S T P .
C6 C 0.61674(18) 0.61674(18) 0.7570(2) 0.077(3) Uani 1.000000 2 S T P .
O8 O 0.7165(2) 0.6742(3) 0.7835(2) 0.168(5) Uani 1.000000 2 S T P .
O3 O 0.59229(13) 0.5 0.59229(13) 0.140(5) Uani 1.000000 4 S TU P .
O10 O 0.7755(2) 0.7245(2) 0.8160(3) 0.157(4) Uani 1.000000 2 S T P .
V1 V 0.74781(5) 0.69373(3) 0.80627(3) 0.1129(6) Uani 0.666670 2 S T P .
P1 P 0.75 0.75 0.75 0.116(4) Uani 1.000080 24 S T P .
O5 O 0.6658(2) 0.6658(2) 0.8342(2) 0.096(5) Uani 1.000020 6 S T P .
O7 O 0.7544(3) 0.6673(2) 0.8327(2) 0.175(5) Uani 1.000000 2 S T P .
Mo1 Mo 0.74781(5) 0.69373(3) 0.80627(3) 0.1129(6) Uani 0.333330 2 S T P .
O6A O 0.7062(7) 0.5996(11) 0.7938(7) 0.21(2) Uani 0.500000 2 S T P 1
O6B O 0.6890(7) 0.5832(11) 0.8110(7) 0.21(2) Uani 0.500000 2 S T P 2
O0AA O 0.6494(6) 0.5931(6) 0.8506(6) 0.40(2) Uani 1.000000 2 S T P .


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
Cu1 Cu2 2.6564(13) . ?
Cu1 O1 1.944(3) 21_565 ?
Cu1 O1 1.944(3) 41_565 ?
Cu1 O1 1.944(3) . ?
Cu1 O1 1.944(3) 46 ?
Cu1 O3 2.149(8) . ?
Cu2 O2 1.954(3) . ?
Cu2 O2 1.954(3) 41_565 ?
Cu2 O2 1.954(3) 46 ?
Cu2 O2 1.954(3) 21_565 ?
Cu2 O4 2.121(6) . ?
Cu3 N1 1.932(5) . ?
Cu3 N1 1.932(5) 141_656 ?
Cu3 O5 2.004(5) 44 ?
Cu3 O6A 2.15(4) . ?
Cu3 O6B 1.95(4) . ?
Cu3 O0AA 2.16(2) . ?
O2 C1 1.251(5) . ?
O1 C1 1.259(6) . ?
C3 C2 1.393(5) 44 ?
C3 C1 1.501(6) . ?
C3 C4 1.378(6) . ?
C2 H2 0.9300 . ?
N1 N1 1.303(11) 44 ?
N1 N2 1.325(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) 44 ?
N2 C6 1.326(6) 44 ?
C5 C6 1.477(10) . ?
O9 V1 2.394(12) 63_566 ?
O9 V1 2.394(12) 44 ?
O9 V1 2.394(12) . ?
O9 P1 1.57(2) 157_665 ?
O9 Mo1 2.394(12) . ?
O9 Mo1 2.394(12) 44 ?
O9 Mo1 2.394(12) 63_566 ?
O8 V1 1.927(7) 141_656 ?
O8 V1 1.927(7) . ?
O8 Mo1 1.927(7) 141_656 ?
O8 Mo1 1.927(7) . ?
O10 V1 1.890(3) 59_566 ?
O10 V1 1.890(3) . ?
O10 Mo1 1.890(3) 59_566 ?
O10 Mo1 1.890(3) . ?
V1 O7 1.688(16) . ?
V1 Mo1 0.0000 . ?
O7 Mo1 1.688(16) . ?
Mo1 Mo1 3.400(3) 110_656 ?
Mo1 Mo1 3.400(3) 141_656 ?

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
O1 Cu1 Cu2 84.10(9) 41_565 . ?
O1 Cu1 Cu2 84.10(9) . . ?
O1 Cu1 Cu2 84.10(9) 21_565 . ?
O1 Cu1 Cu2 84.10(9) 46 . ?
O1 Cu1 O1 88.7(2) 46 . ?
O1 Cu1 O1 168.20(18) 21_565 . ?
O1 Cu1 O1 168.20(18) 46 41_565 ?
O1 Cu1 O1 90.1(2) 46 21_565 ?
O1 Cu1 O1 88.7(2) 21_565 41_565 ?
O1 Cu1 O1 90.1(2) . 41_565 ?
O3 Cu1 Cu2 180.0 . . ?
O3 Cu1 O1 95.90(9) . . ?
O3 Cu1 O1 95.90(9) . 41_565 ?
O3 Cu1 O1 95.90(9) . 46 ?
O3 Cu1 O1 95.90(9) . 21_565 ?
O2 Cu2 Cu1 83.81(9) 41_565 . ?
O2 Cu2 Cu1 83.81(9) . . ?
O2 Cu2 Cu1 83.81(9) 46 . ?
O2 Cu2 Cu1 83.81(9) 21_565 . ?
O2 Cu2 O2 89.3(2) 21_565 41_565 ?
O2 Cu2 O2 89.4(2) . 41_565 ?
O2 Cu2 O2 167.61(19) 21_565 . ?
O2 Cu2 O2 89.3(2) 46 . ?
O2 Cu2 O2 167.61(19) 46 41_565 ?
O2 Cu2 O2 89.4(2) 46 21_565 ?
O4 Cu2 Cu1 180.0 . . ?
O4 Cu2 O2 96.19(9) . 46 ?
O4 Cu2 O2 96.19(9) . 21_565 ?
O4 Cu2 O2 96.19(9) . . ?
O4 Cu2 O2 96.19(9) . 41_565 ?
N1 Cu3 N1 174.9(4) 141_656 . ?
O5 Cu3 N1 87.80(15) 44 . ?
O5 Cu3 N1 87.80(15) 44 141_656 ?
O0AA Cu3 N1 92.0(3) . . ?
O0AA Cu3 N1 92.0(3) . 141_656 ?
O0AA Cu3 O5 109.1(11) . 44 ?
C1 O2 Cu2 122.5(3) . 41_565 ?
C1 O1 Cu1 122.5(3) . 41_565 ?
C1 C3 C2 119.6(4) . 44 ?
C4 C3 C2 119.9(4) . 44 ?
C4 C3 C1 120.4(4) . . ?
C3 C2 C3 119.6(6) . 44 ?
H2 C2 C3 120.2(3) . 44 ?
H2 C2 C3 120.2(3) . . ?
O1 C1 O2 127.0(4) . . ?
C3 C1 O2 116.4(4) . . ?
C3 C1 O1 116.6(4) . . ?
N1 N1 Cu3 121.7 44 . ?
N2 N1 Cu3 128.1(4) . . ?
H4 C4 C3 119.8(3) . . ?
C5 C4 C3 120.4(4) 44 . ?
C5 C4 H4 119.8(3) 44 . ?
C6 N2 N1 103.5(5) 44 . ?
C4 C5 C4 119.6(6) . 44 ?
C6 C5 C4 120.0(3) . 44 ?
C6 C5 C4 120.0(3) . . ?
V1 O9 V1 90.5(6) . 63_566 ?
V1 O9 V1 90.5(6) 44 63_566 ?
V1 O9 V1 90.5(6) 44 . ?
P1 O9 V1 124.9(4) 157_665 44 ?
P1 O9 V1 124.9(4) 157_665 63_566 ?
P1 O9 V1 124.9(4) 157_665 . ?
Mo1 O9 V1 0.0 63_566 63_566 ?
Mo1 O9 V1 90.5(6) 44 63_566 ?
Mo1 O9 V1 0.0 44 44 ?
Mo1 O9 V1 0.0 . . ?
Mo1 O9 V1 90.5(6) 63_566 44 ?
Mo1 O9 V1 90.5(6) 44 . ?
Mo1 O9 V1 90.5(6) . 63_566 ?
Mo1 O9 V1 90.5(6) 63_566 . ?
Mo1 O9 V1 90.5(6) . 44 ?
Mo1 O9 P1 124.9(4) . 157_665 ?
Mo1 O9 P1 124.9(4) 63_566 157_665 ?
Mo1 O9 P1 124.9(4) 44 157_665 ?
Mo1 O9 Mo1 90.5(6) 44 . ?
Mo1 O9 Mo1 90.5(6) . 63_566 ?
Mo1 O9 Mo1 90.5(6) 44 63_566 ?
N2 C6 N2 112.9(7) . 44 ?
C5 C6 N2 123.5(3) . 44 ?
C5 C6 N2 123.5(3) . . ?
V1 O8 V1 123.8(7) . 141_656 ?
Mo1 O8 V1 123.8(7) . 141_656 ?
Mo1 O8 V1 0.0 141_656 141_656 ?
Mo1 O8 V1 123.8(7) 141_656 . ?
Mo1 O8 V1 0.0 . . ?
Mo1 O8 Mo1 123.8(7) . 141_656 ?
V1 O10 V1 152.9(8) . 59_566 ?
Mo1 O10 V1 0.0 59_566 59_566 ?
Mo1 O10 V1 152.9(8) . 59_566 ?
Mo1 O10 V1 0.0 . . ?
Mo1 O10 V1 152.9(8) 59_566 . ?
Mo1 O10 Mo1 152.9(8) . 59_566 ?
O8 V1 O9 72.8(5) 141_656 110_656 ?
O8 V1 O9 72.8(5) 110_656 110_656 ?
O8 V1 O8 87.2(8) 110_656 141_656 ?
O10 V1 O9 83.8(5) 187_665 110_656 ?
O10 V1 O9 83.8(5) 154_665 110_656 ?
O10 V1 O8 156.3(6) 154_665 110_656 ?
O10 V1 O8 89.3(6) 187_665 110_656 ?
O10 V1 O8 156.3(6) 187_665 141_656 ?
O10 V1 O8 89.3(6) 154_665 141_656 ?
O10 V1 O10 84.7(8) 187_665 154_665 ?
O7 V1 O9 170.2(7) . 110_656 ?
O7 V1 O8 100.3(5) . 110_656 ?
O7 V1 O8 100.3(5) . 141_656 ?
O7 V1 O10 103.4(6) . 187_665 ?
O7 V1 O10 103.4(6) . 154_665 ?
Mo1 V1 O9 0.0 . 110_656 ?
Mo1 V1 O8 0.0 . 141_656 ?
Mo1 V1 O8 0.0 . 110_656 ?
Mo1 V1 O10 0.0 . 154_665 ?
Mo1 V1 O10 103.4 . 187_665 ?
Mo1 V1 O7 0.0 . . ?
O9 P1 O9 109.5(4) 9 108_656 ?
O9 P1 O9 109.5 8 108_656 ?
O9 P1 O9 109.5 8 . ?
O9 P1 O9 109.5 9 . ?
O9 P1 O9 109.5 . 108_656 ?
O9 P1 O9 109.5 8 9 ?
Cu3 O5 Cu3 112.7(4) . 44 ?
Cu3 O5 Cu3 112.7(4) 95_566 44 ?
Cu3 O5 Cu3 112.7(4) 95_566 . ?
Mo1 O7 V1 0.0 . . ?
O8 Mo1 O9 72.8(5) 141_656 110_656 ?
O8 Mo1 O9 72.8(5) 110_656 110_656 ?
O8 Mo1 O8 87.2(8) 110_656 141_656 ?
O10 Mo1 O9 83.8(5) 154_665 110_656 ?
O10 Mo1 O9 83.8(5) 187_665 110_656 ?
O10 Mo1 O8 89.3(6) 187_665 110_656 ?
O10 Mo1 O8 156.3(6) 154_665 110_656 ?
O10 Mo1 O8 89.3(6) 154_665 141_656 ?
O10 Mo1 O8 156.3(6) 187_665 141_656 ?
O10 Mo1 O10 84.7(8) 187_665 154_665 ?
V1 Mo1 O9 0.0 . 110_656 ?
V1 Mo1 O8 0.0 . 141_656 ?
V1 Mo1 O8 84.7 . 110_656 ?
V1 Mo1 O10 0.0 . 154_665 ?
V1 Mo1 O10 0.0 . 187_665 ?
O7 Mo1 O9 170.2(7) . 110_656 ?
O7 Mo1 O8 100.3(5) . 141_656 ?
O7 Mo1 O8 100.3(5) . 110_656 ?
O7 Mo1 O10 103.4(6) . 154_665 ?
O7 Mo1 O10 103.4(6) . 187_665 ?
O7 Mo1 V1 0.0 . . ?
Mo1 Mo1 O9 44.8(3) 110_656 110_656 ?
Mo1 Mo1 O9 44.8(3) 141_656 110_656 ?
Mo1 Mo1 O8 78.9(4) 110_656 141_656 ?
Mo1 Mo1 O8 28.1(4) 110_656 110_656 ?
Mo1 Mo1 O8 78.9(4) 141_656 110_656 ?
Mo1 Mo1 O8 28.1(4) 141_656 141_656 ?
Mo1 Mo1 O10 128.5(4) 141_656 187_665 ?
Mo1 Mo1 O10 87.1(4) 141_656 154_665 ?
Mo1 Mo1 O10 128.5(4) 110_656 154_665 ?
Mo1 Mo1 O10 87.1(4) 110_656 187_665 ?
Mo1 Mo1 V1 109.5 141_656 . ?
Mo1 Mo1 V1 0.0 110_656 . ?
Mo1 Mo1 O7 128.0(4) 141_656 . ?
Mo1 Mo1 O7 128.0(4) 110_656 . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 1 1.721
0 0 2 1.988
2 2 2 3.444

_platon_squeeze_details          
;
TITL 5 in Fm-3m #225
CELL   44.4496   44.4496   44.4496     90.00     90.00     90.00
SPGR Fm-3m
# Solvent Accessible Volume =     56492
# Electrons Found in S.A.V. =     18753
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.500 0.169 0.169 !       2.73 eA-3
Q102 1.000 0.376 0.124 !       2.69 eA-3
C103 1.000 0.500 0.000 !       1.93 eA-3
C104 0.878 0.380 0.120 !       1.82 eA-3
C105 1.000 0.499 0.039 !       1.60 eA-3
C106 0.482 0.078-0.001 !       1.57 eA-3
C107 0.081 0.500 0.000 !       1.53 eA-3
C108 0.213 0.284 0.094 !       1.39 eA-3
C109 0.650 0.026 0.026 !       1.34 eA-3
Q110 0.050 0.076 0.424 !       1.33 eA-3
C111 0.042 0.499 0.043 !       1.32 eA-3
C112 0.278 0.219 0.080 !       1.31 eA-3
Q113 0.697 0.499 0.238 !       1.28 eA-3
C114 0.466 0.466 0.466 !       1.28 eA-3
C115 0.481 0.070 0.021 !       1.28 eA-3
C116 0.061 0.500 0.000 !       1.24 eA-3
C117 1.000 0.461 0.020 !       1.20 eA-3
C118 0.489 0.012 0.058 !       1.18 eA-3
C119 0.530 0.500 0.441 !       1.17 eA-3
C120 0.832 0.473 0.024 !       1.16 eA-3
Q121 0.038 0.499 0.082 !       1.14 eA-3
C122 0.933 0.434 0.066 !       1.13 eA-3
C123 0.958 0.462 0.054 !       1.11 eA-3
C124 0.011 0.011 0.011 !       1.11 eA-3
Q125 0.959 0.410 0.090 !       1.09 eA-3
Q126 0.618 0.384 0.116 !       1.08 eA-3
Q127 0.307 0.357 0.191 !       1.07 eA-3
C128 0.500 0.500 0.000 !       1.07 eA-3
C129 0.471 0.019 0.132 !       1.05 eA-3
C130 0.911 0.482 0.017 !       1.05 eA-3
C131 1.000 0.135 0.488 !       1.05 eA-3
C132 0.424 0.199 0.222 !       1.04 eA-3
Q133 0.906 0.465 0.002 !       1.04 eA-3
C134 0.940 0.440 0.077 !       1.04 eA-3
C135 1.000 0.134 0.237 !       1.03 eA-3
C136 0.832 0.331 0.125 !       1.03 eA-3
C137 0.676 0.043 0.000 !       1.02 eA-3
C138 0.481 0.968 0.051 !       1.02 eA-3
C139 0.519 0.032 0.949 !       1.02 eA-3
C140 0.981 0.468 0.051 !       1.02 eA-3
C141 0.481 0.468 0.551 !       1.02 eA-3
C142 0.031 0.552 0.980 !       1.02 eA-3
C143 0.050 0.470 0.980 !       1.02 eA-3
C144 0.148 0.500 0.000 !       1.02 eA-3
C145 0.930 0.414 0.070 !       1.00 eA-3
C146 0.862 0.151 0.362 !       0.98 eA-3
C147 0.685 0.028 0.028 !       0.97 eA-3
Q148 0.558 0.253 0.212 !       0.96 eA-3
Q149 0.791 0.254 0.424 !       0.96 eA-3
C150 0.488 0.499 0.480 !       0.96 eA-3
C151 1.000 0.454 0.137 !       0.96 eA-3
C152 0.096 0.096 0.096 !       0.96 eA-3
C153 0.328 0.137 0.169 !       0.95 eA-3
C154 0.153 0.343 0.146 !       0.95 eA-3
Q155 0.284 0.056 0.216 !       0.94 eA-3
C156 0.772 0.273 0.097 !       0.92 eA-3
Q157 0.092 0.155 0.095 !       0.92 eA-3
Q158 0.255 0.204 0.040 !       0.92 eA-3
C159 0.242 0.295 0.062 !       0.92 eA-3
C160 0.484 0.266 0.152 !       0.91 eA-3
C161 0.500 0.266 0.171 !       0.91 eA-3
Q162 0.436 0.050 0.016 !       0.89 eA-3
C163 0.637 0.040 0.033 !       0.89 eA-3
C164 0.428 0.397 0.430 !       0.89 eA-3
Q165 0.902 0.255 0.211 !       0.89 eA-3
C166 0.357 0.778 0.487 !       0.89 eA-3
C167 0.143 0.222 0.013 !       0.89 eA-3
C168 0.357 0.777 0.510 !       0.89 eA-3
Q169 0.411 0.010 0.055 !       0.88 eA-3
C170 0.774 0.500 0.648 !       0.88 eA-3
C171 0.053 0.444 0.056 !       0.88 eA-3
Q172 0.458 0.012 0.109 !       0.88 eA-3
C173 0.280 0.217 0.110 !       0.87 eA-3
C174 0.271 0.268 0.443 !       0.86 eA-3
Q175 0.500 0.444 0.444 !       0.86 eA-3
Q176 0.841 0.461 0.039 !       0.85 eA-3
Q177 0.641 0.142 0.016 !       0.83 eA-3
Q178 0.374 0.497 0.348 !       0.82 eA-3
C179 0.083 0.581 0.419 !       0.82 eA-3
C180 0.917 0.419 0.581 !       0.82 eA-3
C181 0.417 0.419 0.081 !       0.82 eA-3
Q182 0.146 0.352 0.002 !       0.81 eA-3
C183 0.472 0.114 0.027 !       0.81 eA-3
Q184 0.281 0.046 0.238 !       0.81 eA-3
C185 0.296 0.394 0.298 !       0.81 eA-3
Q186 0.886 0.491 0.064 !       0.80 eA-3
C187 0.518 0.118 0.265 !       0.80 eA-3
Q188 0.734 0.266 0.465 !       0.79 eA-3
Q189 0.079 0.499 0.922 !       0.79 eA-3
Q190 0.579 0.499 0.422 !       0.79 eA-3
Q191 0.421 0.501 0.578 !       0.79 eA-3
C192 0.155 0.499 0.027 !       0.79 eA-3
C193 1.000 0.027 0.000 !       0.79 eA-3
Q194 1.000 0.287 0.213 !       0.79 eA-3
C195 1.000 0.330 0.015 !       0.78 eA-3
C196 0.243 0.452 0.245 !       0.78 eA-3
Q197 0.606 0.051-0.001 !       0.78 eA-3
Q198 0.392 0.105 0.000 !       0.78 eA-3
C199 0.470 0.187-0.002 !       0.77 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.012 -0.007 56457 18990 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.716
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O3 0.0200

####################################################################### 
# 
# 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_20190609-2_sqd
_database_code_depnum_ccdc_archive 'CCDC 2126950'
loop_
_audit_author_name
_audit_author_address
'Yuxiang Xin'
;Heilongjiang University
China
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0(C864 H288 Cu192 N384 O704), 0.04(Mo3.5 O20 P0.5 V2.5)'
_chemical_formula_sum            
'C2.11 H0.70 Cu0.47 Mo0.14 N0.94 O2.50 P0.02 V0.10'
_chemical_formula_weight         127.84
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   44.5096(2)
_cell_length_b                   44.5096(2)
_cell_length_c                   44.5096(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     88178.2(12)
_cell_formula_units_Z            409.00032
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             25312
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            50415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.972
_diffrn_reflns_theta_max         24.972
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3358
_reflns_number_total             3775
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1039P)²+1084.0647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2040
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Mo1, V1}
3. Rigid bond restraints
 Cu2, Cu1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cu2 \\sim Cu1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Mo1) = Uanis(V1)
5. Others
 Fixed Sof: Mo1(0.29167) V1(0.20833)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16868(2) 0.16868(2) 0.000000 0.0281(3) Uani 1 4 d S TU P . .
Cu2 Cu 0.12646(2) 0.12646(2) 0.000000 0.0298(3) Uani 1 4 d S TU P . .
Cu3 Cu 0.12361(3) 0.32325(3) 0.17675(3) 0.1020(6) Uani 1 2 d S T P . .
O5 O 0.10792(7) 0.15125(7) 0.03098(7) 0.0478(8) Uani 1 1 d . . . . .
O6 O 0.14352(7) 0.18704(7) -0.03093(7) 0.0470(8) Uani 1 1 d . . . . .
C5 C 0.12011(10) 0.17528(10) 0.04041(10) 0.0414(10) Uani 1 1 d . . . . .
C6 C 0.07993(11) 0.17682(15) 0.07993(11) 0.0438(14) Uani 1 2 d S T P . .
H6 H 0.072100 0.159103 0.072102 0.053 Uiso 1 2 calc RS T P . .
O2 O 0.16607(18) 0.33393(18) 0.16607(18) 0.080(4) Uani 1 6 d S T P . .
C4 C 0.10496(10) 0.19009(10) 0.06665(10) 0.0432(11) Uani 1 1 d . . . . .
O4 O 0.20260(9) 0.20260(9) 0.000000 0.063(2) Uani 1 4 d S T P . .
C2 C 0.10380(13) 0.22931(17) 0.10380(13) 0.056(2) Uani 1 2 d S T P . .
N2 N 0.12511(11) 0.29255(12) 0.14568(13) 0.0802(18) Uani 1 1 d . . . . .
C3 C 0.11687(11) 0.21599(12) 0.07853(11) 0.0515(12) Uani 1 1 d . . . . .
H3 H 0.133693 0.224698 0.069715 0.062 Uiso 1 1 calc R . . . .
N1 N 0.10636(11) 0.26994(12) 0.14138(12) 0.0776(17) Uani 1 1 d . . . . .
C1 C 0.11698(15) 0.2565(2) 0.11698(15) 0.066(2) Uani 1 2 d S T P . .
P5 P 0.250000 0.250000 0.250000 0.092(3) Uani 1 24 d S T P . .
O9 O 0.23020(18) 0.26980(18) 0.23020(18) 0.105(4) Uani 1 6 d S T P . .
Mo1 Mo 0.19385(2) 0.25220(4) 0.19385(2) 0.1078(5) Uani 0.5833 2 d S T P . .
V1 V 0.19385(2) 0.25220(4) 0.19385(2) 0.1078(5) Uani 0.4167 2 d S T P . .
O8 O 0.22512(15) 0.22512(15) 0.1845(2) 0.121(3) Uani 1 2 d S T P . .
O10 O 0.1739(2) 0.28306(15) 0.21694(15) 0.120(3) Uani 1 2 d S T P . .
O7 O 0.16830(16) 0.2446(2) 0.16830(16) 0.142(4) Uani 1 2 d S T P . .
O3 O 0.0921(3) 0.0921(3) 0.000000 0.150(5) Uiso 1 4 d S T P . .
O1 O 0.0934(4) 0.3006(3) 0.1994(3) 0.297(12) Uani 1 2 d S T P . .
O12 O 0.0938(4) 0.3496(4) 0.1504(4) 0.340(14) Uani 1 2 d S T P . .


_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
Cu1 Cu2 2.6578(12) . ?
Cu1 O6 1.954(3) . ?
Cu1 O6 1.954(3) 19 ?
Cu1 O6 1.954(3) 116 ?
Cu1 O6 1.954(3) 99 ?
Cu1 O4 2.135(6) . ?
Cu2 O5 1.949(3) . ?
Cu2 O5 1.949(3) 19 ?
Cu2 O5 1.949(3) 116 ?
Cu2 O5 1.949(3) 99 ?
Cu2 O3 2.164(16) . ?
Cu3 O2 2.006(4) . ?
Cu3 N2 1.945(4) . ?
Cu3 N2 1.945(5) 141 ?
Cu3 O1 1.959(12) . ?
Cu3 O12 2.123(18) . ?
O5 C5 1.271(5) . ?
O6 C5 1.240(5) 99 ?
C5 C4 1.501(6) . ?
C6 C4 1.393(5) . ?
C6 C4 1.393(5) 120 ?
C4 C3 1.374(6) . ?
C2 C3 1.398(6) 120 ?
C2 C3 1.398(6) . ?
C2 C1 1.469(10) . ?
N2 N2 1.295(9) 120 ?
N2 N1 1.321(6) . ?
N1 C1 1.326(6) . ?
P5 O9 1.526(14) . ?
P5 O9 1.526(14) 148 ?
P5 O9 1.526(14) 122 ?
P5 O9 1.526(14) 75 ?
O9 Mo1 2.419(8) . ?
O9 Mo1 2.419(8) 38 ?
O9 Mo1 2.419(8) 85 ?
Mo1 O8 1.888(2) 11 ?
Mo1 O8 1.888(2) . ?
Mo1 O10 1.931(4) . ?
Mo1 O10 1.931(4) 85 ?
Mo1 O7 1.644(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cu1 Cu2 83.71(9) . . ?
O6 Cu1 Cu2 83.71(9) 99 . ?
O6 Cu1 Cu2 83.71(9) 116 . ?
O6 Cu1 Cu2 83.71(9) 19 . ?
O6 Cu1 O6 89.6(2) 116 19 ?
O6 Cu1 O6 167.42(18) . 19 ?
O6 Cu1 O6 167.42(18) 116 99 ?
O6 Cu1 O6 89.0(2) 99 19 ?
O6 Cu1 O6 89.6(2) . 99 ?
O6 Cu1 O6 89.0(2) . 116 ?
O6 Cu1 O4 96.29(9) . . ?
O6 Cu1 O4 96.29(9) 99 . ?
O6 Cu1 O4 96.29(9) 116 . ?
O6 Cu1 O4 96.29(9) 19 . ?
O4 Cu1 Cu2 180.00(16) . . ?
O5 Cu2 Cu1 84.21(9) . . ?
O5 Cu2 Cu1 84.21(9) 116 . ?
O5 Cu2 Cu1 84.21(9) 19 . ?
O5 Cu2 Cu1 84.21(9) 99 . ?
O5 Cu2 O5 168.41(18) 116 99 ?
O5 Cu2 O5 90.0(2) . 99 ?
O5 Cu2 O5 90.0(2) 116 19 ?
O5 Cu2 O5 88.8(2) 19 99 ?
O5 Cu2 O5 168.41(18) . 19 ?
O5 Cu2 O5 88.8(2) . 116 ?
O5 Cu2 O3 95.79(9) 19 . ?
O5 Cu2 O3 95.79(9) . . ?
O5 Cu2 O3 95.79(9) 99 . ?
O5 Cu2 O3 95.79(9) 116 . ?
O3 Cu2 Cu1 180.0(4) . . ?
O2 Cu3 O12 109.1(8) . . ?
N2 Cu3 O2 88.03(13) 141 . ?
N2 Cu3 O2 88.03(13) . . ?
N2 Cu3 N2 176.0(3) 141 . ?
N2 Cu3 O1 91.59(14) 141 . ?
N2 Cu3 O1 91.60(14) . . ?
N2 Cu3 O12 91.0(2) . . ?
N2 Cu3 O12 91.0(2) 141 . ?
O1 Cu3 O2 152.9(8) . . ?
O1 Cu3 O12 98.0(9) . . ?
C5 O5 Cu2 122.0(3) . . ?
C5 O6 Cu1 123.0(3) 99 . ?
O5 C5 C4 115.8(4) . . ?
O6 C5 O5 127.0(4) 99 . ?
O6 C5 C4 117.2(4) 99 . ?
C4 C6 C4 119.9(6) 120 . ?
Cu3 O2 Cu3 113.0(3) 38 85 ?
Cu3 O2 Cu3 113.0(3) 85 . ?
Cu3 O2 Cu3 113.0(3) 38 . ?
C6 C4 C5 120.2(4) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 C6 120.1(4) . . ?
C3 C2 C3 119.3(6) . 120 ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C1 120.3(3) 120 . ?
N2 N2 Cu3 121.80(13) 120 . ?
N2 N2 N1 110.1(3) 120 . ?
N1 N2 Cu3 128.0(4) . . ?
C4 C3 C2 120.3(4) . . ?
N2 N1 C1 103.7(5) . . ?
N1 C1 C2 123.8(3) 120 . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 N1 112.4(7) . 120 ?
O9 P5 O9 109.471(2) 122 . ?
O9 P5 O9 109.471(1) 148 75 ?
O9 P5 O9 109.5 122 148 ?
O9 P5 O9 109.471(2) 148 . ?
O9 P5 O9 109.471(4) 122 75 ?
O9 P5 O9 109.5 75 . ?
P5 O9 Mo1 125.8(3) . . ?
P5 O9 Mo1 125.8(3) . 85 ?
P5 O9 Mo1 125.8(3) . 38 ?
Mo1 O9 Mo1 89.2(4) . 85 ?
Mo1 O9 Mo1 89.2(4) . 38 ?
Mo1 O9 Mo1 89.2(4) 38 85 ?
O8 Mo1 O9 82.1(3) 11 . ?
O8 Mo1 O9 82.1(3) . . ?
O8 Mo1 O8 85.4(6) . 11 ?
O8 Mo1 O10 87.7(4) 11 . ?
O8 Mo1 O10 87.7(4) . 85 ?
O8 Mo1 O10 155.6(4) . . ?
O8 Mo1 O10 155.6(4) 11 85 ?
O10 Mo1 O9 73.8(3) 85 . ?
O10 Mo1 O9 73.8(3) . . ?
O10 Mo1 O10 89.1(6) 85 . ?
O7 Mo1 O9 173.0(5) . . ?
O7 Mo1 O8 103.0(4) . . ?
O7 Mo1 O8 103.0(4) . 11 ?
O7 Mo1 O10 101.4(4) . 85 ?
O7 Mo1 O10 101.4(4) . . ?
Mo1 O8 Mo1 153.1(6) 12 . ?
Mo1 O10 Mo1 123.1(5) . 38 ?

_olex2_submission_special_instructions 'No special instructions were received'
