# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2243304'
loop_
_audit_author_name
_audit_author_address
'junjun lu'
;BoHai University
China
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.04.26 svn.r751481ca for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'Mo4 O14, C15 H22 Co N6 O4, H2 O, 3.5[H2O]'
_chemical_formula_sum            'C15 H31 Co1 Mo4 N6 O22.5'
_chemical_formula_weight         1098.099
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 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Mo -1.66091 0.69160 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38750 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.7501(16)
_cell_length_b                   11.7700(17)
_cell_length_c                   13.702(2)
_cell_angle_alpha                100.703(3)
_cell_angle_beta                 92.255(3)
_cell_angle_gamma                106.731(3)
_cell_volume                     1623.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064.026
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.9923
_diffrn_reflns_Laue_measured_fraction_max 0.9923
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9014
_diffrn_reflns_point_group_measured_fraction_full 0.9923
_diffrn_reflns_point_group_measured_fraction_max 0.9923
_diffrn_reflns_theta_full        25.0375
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.52
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.9923
_diffrn_measured_fraction_theta_max 0.9923
_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_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3925
_reflns_number_total             5696
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.8711
_refine_diff_density_min         -1.6283
_refine_diff_density_rms         0.3367
_refine_ls_d_res_high            0.8397
_refine_ls_d_res_low             13.3982
_refine_ls_goodness_of_fit_ref   1.0425
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.0417
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+11.1925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1352
_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
 Co1-H2Wa \\sim Co1-H2Wb
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Free rotating group:
 O2W(H2Wa,H2Wb), O3W(H3Wa,H3Wb)
4.b Rotating group:
 O1W(H1Wa,H1Wb)
4.c Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C9(H9a,H9b), C8(H8a,H8b), C7(H7a,H7b), C6(H6a,H6b)
4.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C1(H1), C15(H15), C14(H14), C13(H13), C3(H3), C2(H2)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo3 Mo -0.13673(8) 0.40468(7) 0.42733(6) 0.0168(2) Uani 1.000000 . .
Mo1 Mo 0.10708(8) 0.29672(7) 0.46462(6) 0.0176(2) Uani 1.000000 . .
Mo2 Mo 0.01408(9) 0.35421(7) 0.68924(6) 0.0190(2) Uani 1.000000 . .
Mo4 Mo -0.00901(9) 0.62148(8) 0.78488(6) 0.0195(2) Uani 1.000000 . .
Co1 Co 0.50160(13) 0.33173(12) 0.72049(10) 0.0217(3) Uani 1.000000 D .
O14 O -0.1318(6) 0.4526(5) 0.3046(5) 0.0181(15) Uani 1.000000 . .
O12 O -0.0238(6) 0.3991(5) 0.5381(5) 0.0183(15) Uani 1.000000 . .
O1 O 0.6143(7) 0.2433(6) 0.7879(5) 0.0233(16) Uani 1.000000 . .
O4 O -0.0987(6) 0.4557(6) 0.7410(5) 0.0226(16) Uani 1.000000 . .
O3 O 0.1469(6) 0.3177(5) 0.6057(5) 0.0205(15) Uani 1.000000 . .
O2 O 1.3283(7) 0.2159(6) 0.7601(5) 0.0280(17) Uani 1.000000 . .
O10 O 0.0063(6) 0.1517(6) 0.4430(5) 0.0225(16) Uani 1.000000 . .
O16 O 0.0249(7) 0.3501(6) 0.3621(5) 0.0227(16) Uani 1.000000 . .
O11 O 0.2475(7) 0.2829(7) 0.4179(5) 0.0296(17) Uani 1.000000 . .
O7 O -0.1315(7) 0.6776(7) 0.8161(5) 0.0319(18) Uani 1.000000 . .
O13 O -0.2409(6) 0.2619(6) 0.3986(5) 0.0268(17) Uani 1.000000 . .
O5 O 0.1410(7) 0.7935(6) 0.7895(5) 0.0290(17) Uani 1.000000 . .
O1W O 0.6625(7) 0.4166(7) 0.6552(6) 0.038(2) Uani 1.000000 . .
H1Wa H 0.728(3) 0.463(7) 0.7004(6) 0.058(3) Uiso 1.000000 GR .
H1Wb H 0.646(3) 0.471(6) 0.623(6) 0.058(3) Uiso 1.000000 GR .
O9 O -0.1097(7) 0.2226(6) 0.6569(5) 0.0325(18) Uani 1.000000 . .
N5 N 0.7634(8) 0.2583(7) 0.9136(6) 0.025(2) Uani 1.000000 . .
H5 H 0.8088(8) 0.3010(7) 0.9681(6) 0.031(2) Uiso 1.000000 R .
N6 N 1.1505(8) 0.0577(7) 0.7036(6) 0.024(2) Uani 1.000000 . .
H6 H 1.1106(8) 0.0013(7) 0.6535(6) 0.029(2) Uiso 1.000000 R .
O8 O 0.0815(8) 0.3500(7) 0.8005(5) 0.0353(19) Uani 1.000000 . .
O2W O 0.3939(7) 0.4353(7) 0.6826(6) 0.040(2) Uani 1.000000 . .
H2Wa H 0.341(7) 0.408(5) 0.630(4) 0.059(3) Uiso 1.000000 DG .
H2Wb H 0.434(5) 0.508(3) 0.680(7) 0.059(3) Uiso 1.000000 DG .
N2 N 1.4326(8) 0.1918(8) 0.5891(6) 0.028(2) Uani 1.000000 . .
N1 N 0.5863(8) 0.4565(8) 0.8567(6) 0.027(2) Uani 1.000000 . .
N3 N 0.6276(10) 0.6409(8) 0.9724(7) 0.039(2) Uani 1.000000 . .
C12 C 1.3177(9) 0.1111(9) 0.5922(7) 0.023(2) Uani 1.000000 . .
C5 C 0.6813(10) 0.3012(9) 0.8681(7) 0.022(2) Uani 1.000000 . .
N4 N 1.4467(9) 0.0925(8) 0.4271(6) 0.038(3) Uani 1.000000 . .
C11 C 1.2614(10) 0.1312(9) 0.6925(7) 0.022(2) Uani 1.000000 . .
C10 C 1.0884(10) 0.0653(10) 0.7980(8) 0.030(3) Uani 1.000000 . .
H10a H 1.1383(10) 0.0430(10) 0.8477(8) 0.036(3) Uiso 1.000000 R .
H10b H 1.0884(10) 0.1481(10) 0.8225(8) 0.036(3) Uiso 1.000000 R .
C9 C 0.9502(10) -0.0176(9) 0.7829(7) 0.026(2) Uani 1.000000 . .
H9a H 0.8989(10) 0.0085(9) 0.7367(7) 0.031(3) Uiso 1.000000 R .
H9b H 0.9498(10) -0.0993(9) 0.7535(7) 0.031(3) Uiso 1.000000 R .
C4 C 0.6721(9) 0.4240(9) 0.9121(7) 0.022(2) Uani 1.000000 . .
C8 C 0.8871(11) -0.0181(10) 0.8817(8) 0.033(3) Uani 1.000000 . .
H8a H 0.8008(11) -0.0766(10) 0.8690(8) 0.040(3) Uiso 1.000000 R .
H8b H 0.9387(11) -0.0448(10) 0.9273(8) 0.040(3) Uiso 1.000000 R .
C1 C 0.5691(11) 0.5623(10) 0.8894(9) 0.034(3) Uani 1.000000 . .
H1 H 0.5104(11) 0.5844(10) 0.8508(9) 0.041(3) Uiso 1.000000 R .
C7 C 0.8751(11) 0.1042(10) 0.9320(8) 0.031(3) Uani 1.000000 . .
H7a H 0.8481(11) 0.1002(10) 0.9983(8) 0.037(3) Uiso 1.000000 R .
H7b H 0.9595(11) 0.1652(10) 0.9388(8) 0.037(3) Uiso 1.000000 R .
C6 C 0.7779(11) 0.1398(9) 0.8728(8) 0.029(3) Uani 1.000000 . U
H6a H 0.6936(11) 0.0791(9) 0.8679(8) 0.035(3) Uiso 1.000000 R .
H6b H 0.8035(11) 0.1393(9) 0.8056(8) 0.035(3) Uiso 1.000000 R .
C15 C 1.2619(11) 0.0178(10) 0.5127(8) 0.035(3) Uani 1.000000 . .
H15 H 1.1812(11) -0.0386(10) 0.5136(8) 0.042(3) Uiso 1.000000 R .
C14 C 1.3341(12) 0.0129(11) 0.4302(8) 0.041(3) Uani 1.000000 . .
H14 H 1.3006(12) -0.0498(11) 0.3750(8) 0.050(4) Uiso 1.000000 R .
C13 C 1.4930(11) 0.1803(11) 0.5062(9) 0.039(3) Uani 1.000000 . .
H13 H 1.5725(11) 0.2378(11) 0.5041(9) 0.047(4) Uiso 1.000000 R .
C3 C 0.7396(11) 0.5009(10) 0.9982(8) 0.034(3) Uani 1.000000 . .
H3 H 0.8018(11) 0.4815(10) 1.0354(8) 0.041(3) Uiso 1.000000 R .
C2 C 0.7108(13) 0.6066(11) 1.0262(9) 0.046(3) Uani 1.000000 . .
H2 H 0.7514(13) 0.6578(11) 1.0862(9) 0.055(4) Uiso 1.000000 R .
O15 O -0.2243(6) 0.4944(6) 0.4936(5) 0.0198(15) Uani 1.000000 . .
O3W O 1.5531(10) 0.0065(8) 0.2523(8) 0.059(3) Uani 1.000000 . .
H3Wa H 1.630(6) 0.046(11) 0.244(10) 0.088(4) Uiso 1.000000 G .
H3Wb H 1.533(12) 0.051(10) 0.302(8) 0.088(4) Uiso 1.000000 G .
O6 O 0.0720(7) 0.6259(6) 0.8960(5) 0.0308(18) Uani 1.000000 . .


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
Mo3 O14 1.869(6) . ?
Mo3 O12 2.402(6) 2_566 ?
Mo3 O12 1.929(6) . ?
Mo3 O16 2.187(7) . ?
Mo3 O13 1.694(6) . ?
Mo3 O15 1.763(6) . ?
Mo1 O12 2.254(6) . ?
Mo1 O3 1.918(6) . ?
Mo1 O10 1.702(6) . ?
Mo1 O16 1.924(7) . ?
Mo1 O11 1.701(7) . ?
Mo1 O15 2.366(6) 2_566 ?
Mo2 O14 2.245(6) 2_566 ?
Mo2 O12 2.280(6) . ?
Mo2 O4 1.996(7) . ?
Mo2 O3 1.957(7) . ?
Mo2 O9 1.696(7) . ?
Mo2 O8 1.677(7) . ?
Mo4 O14 2.250(7) 2_566 ?
Mo4 O4 1.880(6) . ?
Mo4 O16 2.109(6) 2_566 ?
Mo4 O7 1.671(7) . ?
Mo4 O5 2.184(7) . ?
Mo4 O6 1.709(7) . ?
Co1 O1 2.098(7) . ?
Co1 O2 2.125(7) 1_455 ?
Co1 O1W 2.062(7) . ?
Co1 O2W 2.024(8) . ?
Co1 N2 2.143(8) 1_455 ?
Co1 N1 2.133(8) . ?
O1 C5 1.252(11) . ?
O2 C11 1.249(11) . ?
O1W H1Wa 0.8960 . ?
O1W H1Wb 0.8927 . ?
N5 H5 0.8600 . ?
N5 C5 1.324(13) . ?
N5 C6 1.458(12) . ?
N6 H6 0.8600 . ?
N6 C11 1.290(12) . ?
N6 C10 1.478(12) . ?
O2W H2Wa 0.8498 . ?
O2W H2Wb 0.8501 . ?
N2 C12 1.332(12) . ?
N2 C13 1.335(13) . ?
N1 C4 1.353(12) . ?
N1 C1 1.310(13) . ?
N3 C1 1.328(14) . ?
N3 C2 1.332(14) . ?
C12 C11 1.530(13) . ?
C12 C15 1.370(14) . ?
C5 C4 1.492(13) . ?
N4 C14 1.308(14) . ?
N4 C13 1.317(14) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C9 1.506(14) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C8 1.539(14) . ?
C4 C3 1.378(13) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C7 1.520(14) . ?
C1 H1 0.9300 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C6 1.496(14) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C15 H15 0.9300 . ?
C15 C14 1.399(15) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.358(15) . ?
C2 H2 0.9300 . ?
O3W H3Wa 0.8498 . ?
O3W H3Wb 0.8504 . ?

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
O12 Mo3 O14 141.6(3) . . ?
O12 Mo3 O14 76.2(2) 2_566 . ?
O16 Mo3 O14 76.2(3) . . ?
O16 Mo3 O12 74.0(2) . . ?
O16 Mo3 O12 82.1(2) . 2_566 ?
O13 Mo3 O14 102.7(3) . . ?
O13 Mo3 O12 175.5(3) . 2_566 ?
O13 Mo3 O12 102.9(3) . . ?
O13 Mo3 O16 93.4(3) . . ?
O15 Mo3 O14 101.8(3) . . ?
O15 Mo3 O12 98.4(3) . . ?
O15 Mo3 O12 78.9(3) . 2_566 ?
O15 Mo3 O16 160.7(3) . . ?
O15 Mo3 O13 105.7(3) . . ?
O3 Mo1 O12 73.8(3) . . ?
O10 Mo1 O12 101.1(3) . . ?
O10 Mo1 O3 98.0(3) . . ?
O16 Mo1 O12 72.6(2) . . ?
O16 Mo1 O3 145.1(3) . . ?
O16 Mo1 O10 97.3(3) . . ?
O11 Mo1 O12 155.0(3) . . ?
O11 Mo1 O3 103.0(3) . . ?
O11 Mo1 O10 103.9(3) . . ?
O11 Mo1 O16 103.4(3) . . ?
O15 Mo1 O12 71.2(2) 2_566 . ?
O15 Mo1 O3 79.3(2) 2_566 . ?
O15 Mo1 O10 172.2(3) 2_566 . ?
O15 Mo1 O16 81.3(3) 2_566 . ?
O15 Mo1 O11 83.8(3) 2_566 . ?
O12 Mo2 O14 72.3(2) . 2_566 ?
O4 Mo2 O14 73.8(2) . 2_566 ?
O4 Mo2 O12 86.4(2) . . ?
O3 Mo2 O14 83.5(2) . 2_566 ?
O3 Mo2 O12 72.5(2) . . ?
O3 Mo2 O4 152.9(3) . . ?
O9 Mo2 O14 159.6(3) . 2_566 ?
O9 Mo2 O12 90.1(3) . . ?
O9 Mo2 O4 95.4(3) . . ?
O9 Mo2 O3 101.4(3) . . ?
O8 Mo2 O14 93.7(3) . 2_566 ?
O8 Mo2 O12 164.2(3) . . ?
O8 Mo2 O4 96.9(3) . . ?
O8 Mo2 O3 99.1(3) . . ?
O8 Mo2 O9 104.9(4) . . ?
O4 Mo4 O14 75.8(3) . 2_566 ?
O16 Mo4 O14 70.4(2) 2_566 2_566 ?
O16 Mo4 O4 90.8(3) 2_566 . ?
O7 Mo4 O14 162.2(3) . 2_566 ?
O7 Mo4 O4 101.4(3) . . ?
O7 Mo4 O16 92.2(3) . 2_566 ?
O5 Mo4 O14 82.2(2) . 2_566 ?
O5 Mo4 O4 157.3(3) . . ?
O5 Mo4 O16 76.2(3) . 2_566 ?
O5 Mo4 O7 97.7(3) . . ?
O6 Mo4 O14 92.8(3) . 2_566 ?
O6 Mo4 O4 102.9(3) . . ?
O6 Mo4 O16 155.3(3) . 2_566 ?
O6 Mo4 O7 104.9(4) . . ?
O6 Mo4 O5 83.8(3) . . ?
O2 Co1 O1 90.5(3) 1_455 . ?
O1W Co1 O1 89.5(3) . . ?
O1W Co1 O2 168.0(3) . 1_455 ?
O2W Co1 O1 168.9(3) . . ?
O2W Co1 O2 88.1(3) . 1_455 ?
O2W Co1 O1W 94.1(3) . . ?
N2 Co1 O1 95.7(3) 1_455 . ?
N2 Co1 O2 76.4(3) 1_455 1_455 ?
N2 Co1 O1W 91.7(3) 1_455 . ?
N2 Co1 O2W 94.6(3) 1_455 . ?
N1 Co1 O1 76.5(3) . . ?
N1 Co1 O2 104.0(3) . 1_455 ?
N1 Co1 O1W 87.6(3) . . ?
N1 Co1 O2W 93.2(3) . . ?
N1 Co1 N2 172.2(3) . 1_455 ?
Mo2 O14 Mo3 114.7(3) 2_566 . ?
Mo4 O14 Mo3 109.1(3) 2_566 . ?
Mo4 O14 Mo2 92.9(2) 2_566 2_566 ?
Mo1 O12 Mo3 96.2(2) . 2_566 ?
Mo1 O12 Mo3 103.3(3) . . ?
Mo2 O12 Mo3 95.6(2) . 2_566 ?
Mo2 O12 Mo3 152.9(3) . . ?
Mo2 O12 Mo1 92.8(2) . . ?
C5 O1 Co1 116.5(6) . . ?
Mo4 O4 Mo2 114.4(3) . . ?
Mo2 O3 Mo1 115.9(3) . . ?
C11 O2 Co1 116.7(6) . 1_655 ?
Mo1 O16 Mo3 106.0(3) . . ?
Mo4 O16 Mo3 103.0(3) 2_566 . ?
Mo4 O16 Mo1 151.0(4) 2_566 . ?
H1Wa O1W Co1 112.3 . . ?
H1Wb O1W Co1 111.2 . . ?
H1Wb O1W H1Wa 101.9 . . ?
C5 N5 H5 119.5(5) . . ?
C6 N5 H5 119.5(5) . . ?
C6 N5 C5 121.0(8) . . ?
C11 N6 H6 118.3(6) . . ?
C10 N6 H6 118.3(5) . . ?
C10 N6 C11 123.4(8) . . ?
H2Wa O2W Co1 118.6 . . ?
H2Wb O2W Co1 117.9 . . ?
H2Wb O2W H2Wa 104.5 . . ?
C12 N2 Co1 115.4(7) . 1_655 ?
C13 N2 Co1 126.1(7) . 1_655 ?
C13 N2 C12 118.5(9) . . ?
C4 N1 Co1 115.3(7) . . ?
C1 N1 Co1 127.3(7) . . ?
C1 N1 C4 117.3(9) . . ?
C2 N3 C1 115.6(10) . . ?
C11 C12 N2 113.3(8) . . ?
C15 C12 N2 121.4(9) . . ?
C15 C12 C11 125.3(9) . . ?
N5 C5 O1 121.9(9) . . ?
C4 C5 O1 119.2(9) . . ?
C4 C5 N5 118.8(9) . . ?
C13 N4 C14 117.7(10) . . ?
N6 C11 O2 123.9(9) . . ?
C12 C11 O2 117.7(9) . . ?
C12 C11 N6 118.4(9) . . ?
H10a C10 N6 109.5(6) . . ?
H10b C10 N6 109.5(5) . . ?
H10b C10 H10a 108.0 . . ?
C9 C10 N6 110.9(8) . . ?
C9 C10 H10a 109.5(6) . . ?
C9 C10 H10b 109.5(6) . . ?
H9a C9 C10 109.3(6) . . ?
H9b C9 C10 109.3(6) . . ?
H9b C9 H9a 107.9 . . ?
C8 C9 C10 111.7(9) . . ?
C8 C9 H9a 109.3(6) . . ?
C8 C9 H9b 109.3(6) . . ?
C5 C4 N1 112.2(8) . . ?
C3 C4 N1 120.6(10) . . ?
C3 C4 C5 127.2(10) . . ?
H8a C8 C9 108.7(6) . . ?
H8b C8 C9 108.7(6) . . ?
H8b C8 H8a 107.630594161(15) . . ?
C7 C8 C9 114.1(9) . . ?
C7 C8 H8a 108.7(6) . . ?
C7 C8 H8b 108.7(6) . . ?
N3 C1 N1 126.1(10) . . ?
H1 C1 N1 117.0(6) . . ?
H1 C1 N3 117.0(6) . . ?
H7a C7 C8 109.4(6) . . ?
H7b C7 C8 109.4(6) . . ?
H7b C7 H7a 108.0 . . ?
C6 C7 C8 111.0(9) . . ?
C6 C7 H7a 109.4(6) . . ?
C6 C7 H7b 109.4(6) . . ?
C7 C6 N5 114.9(9) . . ?
H6a C6 N5 108.6(5) . . ?
H6a C6 C7 108.6(6) . . ?
H6b C6 N5 108.6(5) . . ?
H6b C6 C7 108.6(6) . . ?
H6b C6 H6a 107.54028142(2) . . ?
H15 C15 C12 122.2(6) . . ?
C14 C15 C12 115.6(10) . . ?
C14 C15 H15 122.2(6) . . ?
C15 C14 N4 123.0(10) . . ?
H14 C14 N4 118.5(6) . . ?
H14 C14 C15 118.5(6) . . ?
N4 C13 N2 123.9(10) . . ?
H13 C13 N2 118.0(6) . . ?
H13 C13 N4 118.0(6) . . ?
H3 C3 C4 121.6(6) . . ?
C2 C3 C4 116.8(10) . . ?
C2 C3 H3 121.6(7) . . ?
C3 C2 N3 123.5(10) . . ?
H2 C2 N3 118.3(6) . . ?
H2 C2 C3 118.3(7) . . ?
Mo1 O15 Mo3 113.5(3) 2_566 . ?
H3Wb O3W H3Wa 104.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 70 electrons were 
found in a volume of 218Å³ in 1 void per unit cell. 
This is consistent with the presence of 3.5[H2O] per Formula Unit 
which account for 70 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.709 0.709 218.0 70.3 '7 water'


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Co1 H2Wa 1 1
Co1 H2Wb 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.5391 0.0034 0.0034

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C6 0.0020

####################################################################### 
# 
# 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 2243305'
loop_
_audit_author_name
_audit_author_address
'junjun lu'
;BoHai University
China
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H20 Cl Cu Mo12 N8 O42 P, 3(H2 O), 2.7[H2O]'
_chemical_formula_sum            'C22 H31.4 Cl Cu Mo12 N8 O47.7 P'
_chemical_formula_weight         2452.35
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.8989(4)
_cell_length_b                   14.0884(4)
_cell_length_c                   18.8508(5)
_cell_angle_alpha                111.2700(10)
_cell_angle_beta                 91.2990(10)
_cell_angle_gamma                113.7070(10)
_cell_volume                     2865.34(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.090
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.082
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish green'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2278
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.117
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9935
_reflns_number_total             11352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         11352
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+6.8813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0605
_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
 C16-C15 \\sim C8-C16 \\sim C8-C13 \\sim N8-C13 \\sim N8-C14 \\sim C15-C14
 with sigma of 0.02
3. Rigid bond restraints
 N8, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16, C8, C13, N8, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu1, Cl1, N1, N9, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(O1WB)=Sof(H1WA)=Sof(H1WB)=1-FVAR(1)
 Sof(O1WA)=Sof(H1WC)=Sof(H1WD)=FVAR(1)
6.a Riding coordinates:
 O1WA(H1WC,H1WD)
6.b Free rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB), O1WB(H1WA,H1WB)
6.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
6.d Aromatic/amide H refined with riding coordinates:
 N7(H7), N4(H4), C23(H23), C22(H22), C21(H21), C8(H8), C5(H5), C12(H12),
 C16(H16), C9(H9), C11(H11), C3(H3), C14(H14), C10(H10), C4(H4A), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.34881(3) 0.29153(2) 0.93210(2) 0.02386(7) Uani 1 1 d . . . . .
Mo02 Mo 0.53708(3) 0.27084(3) 0.78704(2) 0.02340(7) Uani 1 1 d . . . . .
Mo03 Mo 0.46634(3) 0.01577(3) 0.63773(2) 0.02340(7) Uani 1 1 d . . . . .
Mo04 Mo 0.32236(3) 0.17053(3) 0.63130(2) 0.02359(7) Uani 1 1 d . . . . .
Mo05 Mo 0.14995(3) 0.23262(3) 0.78004(2) 0.02558(7) Uani 1 1 d . . . . .
Mo06 Mo 0.07644(3) 0.07886(3) 0.89111(2) 0.02614(7) Uani 1 1 d . . . . .
Mo07 Mo 0.49836(3) 0.10829(3) 0.90978(2) 0.02643(7) Uani 1 1 d . . . . .
Mo08 Mo 0.17075(3) -0.21661(3) 0.59349(2) 0.02434(7) Uani 1 1 d . . . . .
Mo19 Mo -0.00221(3) -0.19910(3) 0.72781(2) 0.02478(7) Uani 1 1 d . . . . .
Mo0A Mo 0.03168(3) -0.05055(3) 0.61498(2) 0.02451(7) Uani 1 1 d . . . . .
Mo0B Mo 0.38733(3) -0.15182(3) 0.75721(2) 0.02655(7) Uani 1 1 d . . . . .
Mo0C Mo 0.22976(3) -0.09239(3) 0.89601(2) 0.02828(8) Uani 1 1 d . . . . .
Cu1 Cu 0.43574(4) 0.42904(4) 0.56037(3) 0.03100(11) Uani 1 1 d . U . . .
P1 P 0.26800(7) 0.03819(7) 0.76359(5) 0.01789(17) Uani 1 1 d . . . . .
Cl1 Cl 0.41726(9) 0.35899(8) 0.42996(6) 0.0370(2) Uani 1 1 d . U . . .
O22 O 0.32195(19) -0.00527(19) 0.81050(13) 0.0215(5) Uani 1 1 d . . . . .
O6 O 0.5742(2) 0.1588(2) 0.70527(14) 0.0260(5) Uani 1 1 d . . . . .
O7 O 0.4706(2) 0.2878(2) 0.70751(14) 0.0253(5) Uani 1 1 d . . . . .
O38 O 0.4059(2) 0.0915(2) 0.58853(14) 0.0265(5) Uani 1 1 d . . . . .
O36 O 0.2109(2) 0.2203(2) 0.96060(14) 0.0279(5) Uani 1 1 d . . . . .
O14 O 0.3077(2) -0.1088(2) 0.59053(14) 0.0257(5) Uani 1 1 d . . . . .
O37 O 0.0496(2) 0.1661(2) 0.84504(15) 0.0287(6) Uani 1 1 d . . . . .
O26 O 0.5521(2) 0.1858(2) 0.84812(15) 0.0272(5) Uani 1 1 d . . . . .
O11 O 0.4534(2) 0.3171(2) 0.85793(14) 0.0268(5) Uani 1 1 d . . . . .
O41 O -0.0600(2) -0.1497(2) 0.65564(15) 0.0280(5) Uani 1 1 d . . . . .
O10 O 0.1816(2) 0.0473(2) 0.59701(14) 0.0256(5) Uani 1 1 d . . . . .
O24 O 0.5094(2) -0.0219(2) 0.84856(15) 0.0300(6) Uani 1 1 d . . . . .
O9 O 0.2546(2) 0.2424(2) 0.71492(15) 0.0267(5) Uani 1 1 d . . . . .
O30 O 0.0521(2) 0.0811(2) 0.69663(15) 0.0273(5) Uani 1 1 d . . . . .
O29 O 0.16397(19) -0.06199(19) 0.70282(13) 0.0212(5) Uani 1 1 d . . . . .
O12 O 0.35795(19) 0.09757(19) 0.72350(13) 0.0210(5) Uani 1 1 d . . . . .
O21 O 0.4179(2) 0.2077(2) 0.94697(14) 0.0280(5) Uani 1 1 d . . . . .
O42 O 0.22828(19) 0.12211(19) 0.81780(13) 0.0212(5) Uani 1 1 d . . . . .
O45 O 0.3771(2) 0.0123(2) 0.95056(15) 0.0299(6) Uani 1 1 d . . . . .
O15 O 0.4671(2) -0.0552(2) 0.70261(15) 0.0276(5) Uani 1 1 d . . . . .
O27 O 0.2638(2) -0.2201(2) 0.67802(15) 0.0285(5) Uani 1 1 d . . . . .
O5 O 0.5436(2) -0.0252(2) 0.57347(15) 0.0318(6) Uani 1 1 d . . . . .
O40 O 0.0431(2) -0.2826(2) 0.64544(15) 0.0279(5) Uani 1 1 d . . . . .
O13 O 0.1020(2) -0.1846(2) 0.80375(15) 0.0278(5) Uani 1 1 d . . . . .
O18 O 0.0754(2) -0.1722(2) 0.55342(14) 0.0269(5) Uani 1 1 d . . . . .
O19 O 0.2579(2) 0.3329(2) 0.87111(15) 0.0282(5) Uani 1 1 d . . . . .
O35 O 0.0009(2) -0.0575(2) 0.80720(15) 0.0274(5) Uani 1 1 d . . . . .
O34 O 0.1656(2) 0.0082(2) 0.92079(15) 0.0291(6) Uani 1 1 d . . . . .
O39 O 0.3026(2) -0.1860(2) 0.83068(15) 0.0302(6) Uani 1 1 d . . . . .
O1 O 0.4456(2) 0.4880(2) 0.67510(16) 0.0335(6) Uani 1 1 d . U . . .
O17 O -0.0640(2) -0.0651(2) 0.54583(16) 0.0347(6) Uani 1 1 d . . . . .
O3 O 0.3214(2) 0.2348(2) 0.57148(16) 0.0323(6) Uani 1 1 d . . . . .
O28 O 0.1553(2) -0.3343(2) 0.51911(15) 0.0324(6) Uani 1 1 d . . . . .
O20 O 0.4117(2) 0.4146(2) 1.01040(15) 0.0336(6) Uani 1 1 d . . . . .
O33 O -0.1286(2) -0.2967(2) 0.73198(16) 0.0342(6) Uani 1 1 d . . . . .
O16 O 0.0880(2) 0.3109(2) 0.76743(17) 0.0369(6) Uani 1 1 d . . . . .
O25 O 0.4459(2) -0.2431(2) 0.73473(17) 0.0368(6) Uani 1 1 d . . . . .
O4 O 0.6677(2) 0.3836(2) 0.81773(16) 0.0355(6) Uani 1 1 d . . . . .
O23 O 0.6096(2) 0.1719(2) 0.98448(16) 0.0388(7) Uani 1 1 d . . . . .
O31 O -0.0169(2) 0.0726(2) 0.95230(17) 0.0380(7) Uani 1 1 d . . . . .
O32 O 0.1800(2) -0.1633(2) 0.95255(17) 0.0389(7) Uani 1 1 d . . . . .
O2 O 0.8989(3) 0.3521(3) 0.6768(2) 0.0516(8) Uani 1 1 d . . . . .
N9 N 0.5677(3) 0.3954(3) 0.57753(18) 0.0273(6) Uani 1 1 d . U . . .
N1 N 0.2884(3) 0.4454(3) 0.56502(19) 0.0327(7) Uani 1 1 d . U . . .
N6 N 0.6346(3) 0.2550(3) 0.55405(18) 0.0288(7) Uani 1 1 d . . . . .
N7 N 0.7741(3) 0.1768(3) 0.59040(19) 0.0337(7) Uani 1 1 d . . . . .
H7 H 0.710802 0.138433 0.556376 0.040 Uiso 1 1 calc R U . . .
N4 N 0.3478(3) 0.5273(3) 0.76968(19) 0.0350(7) Uani 1 1 d . . . . .
H4 H 0.289669 0.539470 0.783460 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3597(3) 0.5016(3) 0.6972(2) 0.0306(8) Uani 1 1 d . . . . .
N5 N 0.7489(3) 0.7194(4) 0.8686(2) 0.0481(9) Uani 1 1 d . . . . .
N3 N 0.1145(3) 0.4386(3) 0.5146(2) 0.0454(9) Uani 1 1 d . . . . .
C23 C 0.5608(3) 0.2915(3) 0.5385(2) 0.0305(8) Uani 1 1 d . . . . .
H23 H 0.498848 0.241002 0.497171 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6583(3) 0.4689(3) 0.6358(2) 0.0323(8) Uani 1 1 d . . . . .
H22 H 0.665392 0.541459 0.664235 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8079(3) 0.2863(4) 0.6289(2) 0.0334(9) Uani 1 1 d . . . . .
C20 C 0.7241(3) 0.3291(3) 0.6117(2) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.5455(4) 0.6390(3) 0.8482(2) 0.0323(9) Uani 1 1 d . . . . .
C2 C 0.2684(3) 0.4849(3) 0.6374(2) 0.0321(8) Uani 1 1 d . . . . .
C21 C 0.7417(4) 0.4392(3) 0.6547(2) 0.0366(9) Uani 1 1 d . . . . .
H21 H 0.806151 0.490420 0.694135 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8032(3) 0.0775(3) 0.6655(3) 0.0365(9) Uani 1 1 d D U . . .
C8 C 0.7918(4) 0.1261(5) 0.7976(3) 0.0496(12) Uani 1 1 d D U . . .
H8 H 0.804603 0.182147 0.846732 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2090(4) 0.4222(4) 0.5066(3) 0.0407(10) Uani 1 1 d . . . . .
H5 H 0.220750 0.392252 0.456379 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6468(4) 0.6284(4) 0.8465(2) 0.0392(10) Uani 1 1 d . . . . .
H12 H 0.644248 0.556625 0.829719 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8214(4) 0.1558(4) 0.7392(3) 0.0478(11) Uani 1 1 d D U . . .
H16 H 0.855591 0.232370 0.748633 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4324(4) 0.5355(4) 0.8275(2) 0.0371(9) Uani 1 1 d . . . . .
H6A H 0.445716 0.468357 0.807284 0.045 Uiso 1 1 calc R U . . .
H6B H 0.401104 0.537543 0.874036 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8376(4) 0.1167(4) 0.6021(3) 0.0421(10) Uani 1 1 d . . . . .
H17A H 0.919804 0.166494 0.615200 0.051 Uiso 1 1 calc R U . . .
H17B H 0.822723 0.051689 0.554175 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5522(4) 0.7474(4) 0.8740(2) 0.0398(10) Uani 1 1 d . . . . .
H9 H 0.485009 0.757133 0.876670 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7559(5) 0.8244(4) 0.8933(3) 0.0531(13) Uani 1 1 d . . . . .
H11 H 0.827852 0.886807 0.909051 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1724(4) 0.5034(4) 0.6505(3) 0.0447(11) Uani 1 1 d . . . . .
H3 H 0.158250 0.530038 0.700372 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7530(4) -0.0356(4) 0.6530(4) 0.0557(13) Uani 1 1 d D U . . .
H14 H 0.738997 -0.091276 0.603515 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6577(5) 0.8402(4) 0.8955(2) 0.0500(12) Uani 1 1 d . . . . .
H10 H 0.662493 0.912767 0.911405 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0982(4) 0.4807(4) 0.5865(3) 0.0475(11) Uani 1 1 d . . . . .
H4A H 0.034290 0.495413 0.593916 0.057 Uiso 1 1 calc R U . . .
N8 N 0.7232(5) -0.0661(5) 0.7153(5) 0.0996(19) Uani 1 1 d D U . . .
C13 C 0.7448(5) 0.0195(6) 0.7877(4) 0.0819(19) Uani 1 1 d D U . . .
H13 H 0.725825 0.001191 0.829832 0.098 Uiso 1 1 calc R U . . .
O3W O 0.2121(4) 0.6022(4) 0.8664(3) 0.0795(13) Uani 1 1 d G . . . .
H3WA H 0.234706 0.673330 0.882247 0.119 Uiso 1 1 d G U . . .
H3WB H 0.213392 0.590842 0.907600 0.119 Uiso 1 1 d G U . . .
O2W O 0.9273(4) 0.6784(4) 0.8940(3) 0.0887(14) Uani 1 1 d G . . . .
H2WA H 0.928698 0.624370 0.855278 0.133 Uiso 1 1 d G U . . .
H2WB H 0.874259 0.694114 0.881775 0.133 Uiso 1 1 d G U . . .
O1WB O 0.9697(6) 0.4893(9) 0.8324(5) 0.121(5) Uani 0.819(15) 1 d G . P A 2
H1WA H 0.938942 0.445933 0.784965 0.181 Uiso 0.819(15) 1 d G U P A 2
H1WB H 1.041832 0.517691 0.833049 0.181 Uiso 0.819(15) 1 d G U P A 2
O1WA O 1.015(2) 0.560(2) 0.7906(18) 0.084(12) Uani 0.181(15) 1 d . . P A 1
H1WC H 1.082799 0.594278 0.817588 0.126 Uiso 0.181(15) 1 d R U P A 1
H1WD H 1.024629 0.552818 0.744788 0.126 Uiso 0.181(15) 1 d R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O36 1.860(2) . ?
Mo01 O11 1.991(2) . ?
Mo01 O21 1.827(3) . ?
Mo01 O42 2.427(2) . ?
Mo01 O19 2.003(3) . ?
Mo01 O20 1.674(3) . ?
Mo02 O6 1.993(2) . ?
Mo02 O7 1.846(2) . ?
Mo02 O26 1.994(2) . ?
Mo02 O11 1.837(3) . ?
Mo02 O12 2.439(2) . ?
Mo02 O4 1.683(3) . ?
Mo03 O6 1.850(2) . ?
Mo03 O38 1.990(2) . ?
Mo03 O14 1.989(2) . ?
Mo03 O12 2.438(2) . ?
Mo03 O15 1.842(2) . ?
Mo03 O5 1.674(2) . ?
Mo04 O7 2.015(2) . ?
Mo04 O38 1.845(2) . ?
Mo04 O10 1.824(2) . ?
Mo04 O9 1.972(3) . ?
Mo04 O12 2.435(2) . ?
Mo04 O3 1.685(2) . ?
Mo05 O37 1.996(3) . ?
Mo05 O9 1.843(2) . ?
Mo05 O30 1.983(3) . ?
Mo05 O42 2.447(2) . ?
Mo05 O19 1.853(3) . ?
Mo05 O16 1.674(3) . ?
Mo06 O36 1.980(3) . ?
Mo06 O37 1.868(3) . ?
Mo06 O42 2.427(2) . ?
Mo06 O35 1.834(3) . ?
Mo06 O34 1.980(3) . ?
Mo06 O31 1.685(3) . ?
Mo07 O22 2.439(2) . ?
Mo07 O26 1.836(2) . ?
Mo07 O24 1.843(3) . ?
Mo07 O21 2.006(3) . ?
Mo07 O45 1.994(3) . ?
Mo07 O23 1.675(3) . ?
Mo08 O14 1.828(2) . ?
Mo08 O29 2.430(2) . ?
Mo08 O27 2.000(3) . ?
Mo08 O40 2.010(2) . ?
Mo08 O18 1.843(2) . ?
Mo08 O28 1.671(3) . ?
Mo19 O41 1.987(3) . ?
Mo19 O29 2.434(2) . ?
Mo19 O40 1.845(3) . ?
Mo19 O13 1.838(3) . ?
Mo19 O35 1.997(3) . ?
Mo19 O33 1.684(3) . ?
Mo0A O41 1.852(2) . ?
Mo0A O10 1.995(2) . ?
Mo0A O30 1.843(3) . ?
Mo0A O29 2.443(2) . ?
Mo0A O18 1.991(3) . ?
Mo0A O17 1.672(3) . ?
Mo0B O22 2.432(2) . ?
Mo0B O24 2.017(3) . ?
Mo0B O15 1.977(3) . ?
Mo0B O27 1.819(3) . ?
Mo0B O39 1.863(3) . ?
Mo0B O25 1.675(3) . ?
Mo0C O22 2.422(2) . ?
Mo0C O45 1.844(3) . ?
Mo0C O13 1.984(3) . ?
Mo0C O34 1.841(3) . ?
Mo0C O39 2.003(3) . ?
Mo0C O32 1.684(3) . ?
Cu1 Cl1 2.2581(11) . ?
Cu1 Cl1 2.7537(11) 2_666 ?
Cu1 O1 1.996(3) . ?
Cu1 O3 2.625(3) . ?
Cu1 N9 1.990(3) . ?
Cu1 N1 2.005(3) . ?
P1 O22 1.533(2) . ?
P1 O29 1.529(2) . ?
P1 O12 1.528(2) . ?
P1 O42 1.529(2) . ?
O1 C1 1.254(5) . ?
O2 C18 1.234(5) . ?
N9 C23 1.342(5) . ?
N9 C22 1.338(5) . ?
N1 C2 1.348(5) . ?
N1 C5 1.337(5) . ?
N6 C23 1.322(5) . ?
N6 C20 1.324(5) . ?
N7 H7 0.8600 . ?
N7 C18 1.315(5) . ?
N7 C17 1.457(5) . ?
N4 H4 0.8600 . ?
N4 C1 1.310(5) . ?
N4 C6 1.465(5) . ?
C1 C2 1.497(5) . ?
N5 C12 1.334(6) . ?
N5 C11 1.343(7) . ?
N3 C5 1.331(6) . ?
N3 C4 1.327(6) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.383(5) . ?
C18 C20 1.512(5) . ?
C20 C21 1.382(5) . ?
C7 C12 1.374(6) . ?
C7 C6 1.502(6) . ?
C7 C9 1.389(6) . ?
C2 C3 1.374(6) . ?
C21 H21 0.9300 . ?
C15 C16 1.366(6) . ?
C15 C17 1.496(6) . ?
C15 C14 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C16 1.327(6) . ?
C8 C13 1.310(8) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.370(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(6) . ?
C14 H14 0.9300 . ?
C14 N8 1.403(7) . ?
C10 H10 0.9300 . ?
C4 H4A 0.9300 . ?
N8 C13 1.383(8) . ?
C13 H13 0.9300 . ?
O3W H3WA 0.8497 . ?
O3W H3WB 0.8496 . ?
O2W H2WA 0.8492 . ?
O2W H2WB 0.8490 . ?
O1WB H1WA 0.8502 . ?
O1WB H1WB 0.8500 . ?
O1WA H1WC 0.8500 . ?
O1WA H1WD 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
O36 Mo01 O11 155.24(11) . . ?
O36 Mo01 O42 73.51(9) . . ?
O36 Mo01 O19 85.94(11) . . ?
O11 Mo01 O42 82.13(9) . . ?
O11 Mo01 O19 82.32(10) . . ?
O21 Mo01 O36 96.80(11) . . ?
O21 Mo01 O11 85.59(11) . . ?
O21 Mo01 O42 85.87(10) . . ?
O21 Mo01 O19 155.90(11) . . ?
O19 Mo01 O42 71.90(9) . . ?
O20 Mo01 O36 100.60(12) . . ?
O20 Mo01 O11 102.75(12) . . ?
O20 Mo01 O21 103.75(13) . . ?
O20 Mo01 O42 169.42(11) . . ?
O20 Mo01 O19 99.23(12) . . ?
O6 Mo02 O26 82.11(10) . . ?
O6 Mo02 O12 72.29(9) . . ?
O7 Mo02 O6 86.96(11) . . ?
O7 Mo02 O26 154.88(11) . . ?
O7 Mo02 O12 73.88(9) . . ?
O26 Mo02 O12 81.24(9) . . ?
O11 Mo02 O6 155.76(11) . . ?
O11 Mo02 O7 96.19(11) . . ?
O11 Mo02 O26 85.16(11) . . ?
O11 Mo02 O12 85.46(10) . . ?
O4 Mo02 O6 99.57(12) . . ?
O4 Mo02 O7 102.35(12) . . ?
O4 Mo02 O26 101.74(12) . . ?
O4 Mo02 O11 103.18(12) . . ?
O4 Mo02 O12 171.01(11) . . ?
O6 Mo03 O38 87.55(11) . . ?
O6 Mo03 O14 154.79(10) . . ?
O6 Mo03 O12 74.57(9) . . ?
O38 Mo03 O12 71.46(9) . . ?
O14 Mo03 O38 81.70(10) . . ?
O14 Mo03 O12 80.39(9) . . ?
O15 Mo03 O6 96.16(11) . . ?
O15 Mo03 O38 154.74(10) . . ?
O15 Mo03 O14 84.61(11) . . ?
O15 Mo03 O12 85.42(9) . . ?
O5 Mo03 O6 101.98(12) . . ?
O5 Mo03 O38 100.45(12) . . ?
O5 Mo03 O14 102.36(11) . . ?
O5 Mo03 O12 171.14(11) . . ?
O5 Mo03 O15 103.17(12) . . ?
O7 Mo04 O12 71.39(8) . . ?
O38 Mo04 O7 85.91(11) . . ?
O38 Mo04 O9 154.77(10) . . ?
O38 Mo04 O12 73.76(9) . . ?
O10 Mo04 O7 155.61(10) . . ?
O10 Mo04 O38 95.96(11) . . ?
O10 Mo04 O9 86.46(11) . . ?
O10 Mo04 O12 85.74(9) . . ?
O9 Mo04 O7 81.95(10) . . ?
O9 Mo04 O12 81.40(9) . . ?
O3 Mo04 O7 99.88(11) . . ?
O3 Mo04 O38 102.51(12) . . ?
O3 Mo04 O10 103.40(12) . . ?
O3 Mo04 O9 101.32(12) . . ?
O3 Mo04 O12 170.54(11) . . ?
O37 Mo05 O42 71.87(9) . . ?
O9 Mo05 O37 155.68(10) . . ?
O9 Mo05 O30 85.27(11) . . ?
O9 Mo05 O42 85.64(9) . . ?
O9 Mo05 O19 95.84(11) . . ?
O30 Mo05 O37 82.39(11) . . ?
O30 Mo05 O42 81.41(9) . . ?
O19 Mo05 O37 86.82(11) . . ?
O19 Mo05 O30 154.92(11) . . ?
O19 Mo05 O42 73.73(9) . . ?
O16 Mo05 O37 99.86(12) . . ?
O16 Mo05 O9 103.16(13) . . ?
O16 Mo05 O30 101.95(12) . . ?
O16 Mo05 O42 170.74(11) . . ?
O16 Mo05 O19 102.16(13) . . ?
O36 Mo06 O42 71.66(9) . . ?
O36 Mo06 O34 82.27(11) . . ?
O37 Mo06 O36 86.57(11) . . ?
O37 Mo06 O42 74.33(9) . . ?
O37 Mo06 O34 154.94(11) . . ?
O35 Mo06 O36 156.25(11) . . ?
O35 Mo06 O37 96.18(11) . . ?
O35 Mo06 O42 86.33(10) . . ?
O35 Mo06 O34 85.60(11) . . ?
O34 Mo06 O42 80.87(9) . . ?
O31 Mo06 O36 99.11(12) . . ?
O31 Mo06 O37 102.25(13) . . ?
O31 Mo06 O42 170.16(11) . . ?
O31 Mo06 O35 103.30(13) . . ?
O31 Mo06 O34 101.63(13) . . ?
O26 Mo07 O22 85.73(9) . . ?
O26 Mo07 O24 96.92(11) . . ?
O26 Mo07 O21 84.76(11) . . ?
O26 Mo07 O45 155.02(11) . . ?
O24 Mo07 O22 74.29(9) . . ?
O24 Mo07 O21 154.91(11) . . ?
O24 Mo07 O45 86.92(11) . . ?
O21 Mo07 O22 80.90(9) . . ?
O45 Mo07 O22 71.51(9) . . ?
O45 Mo07 O21 81.67(10) . . ?
O23 Mo07 O22 170.92(11) . . ?
O23 Mo07 O26 103.31(13) . . ?
O23 Mo07 O24 103.35(13) . . ?
O23 Mo07 O21 100.56(13) . . ?
O23 Mo07 O45 99.74(13) . . ?
O14 Mo08 O29 85.21(9) . . ?
O14 Mo08 O27 85.01(11) . . ?
O14 Mo08 O40 154.34(10) . . ?
O14 Mo08 O18 97.09(11) . . ?
O27 Mo08 O29 81.19(9) . . ?
O27 Mo08 O40 80.93(10) . . ?
O40 Mo08 O29 71.54(9) . . ?
O18 Mo08 O29 74.48(9) . . ?
O18 Mo08 O27 155.27(11) . . ?
O18 Mo08 O40 87.22(11) . . ?
O28 Mo08 O14 103.22(12) . . ?
O28 Mo08 O29 171.48(11) . . ?
O28 Mo08 O27 100.63(12) . . ?
O28 Mo08 O40 100.41(12) . . ?
O28 Mo08 O18 102.82(12) . . ?
O41 Mo19 O29 71.99(9) . . ?
O41 Mo19 O35 82.16(10) . . ?
O40 Mo19 O41 87.74(11) . . ?
O40 Mo19 O29 73.99(9) . . ?
O40 Mo19 O35 155.52(11) . . ?
O13 Mo19 O41 155.29(11) . . ?
O13 Mo19 O29 85.40(9) . . ?
O13 Mo19 O40 95.66(11) . . ?
O13 Mo19 O35 84.87(11) . . ?
O35 Mo19 O29 81.68(9) . . ?
O33 Mo19 O41 99.46(12) . . ?
O33 Mo19 O29 170.90(11) . . ?
O33 Mo19 O40 103.10(12) . . ?
O33 Mo19 O13 103.54(12) . . ?
O33 Mo19 O35 100.53(12) . . ?
O41 Mo0A O10 154.32(10) . . ?
O41 Mo0A O29 73.86(9) . . ?
O41 Mo0A O18 87.09(11) . . ?
O10 Mo0A O29 80.68(9) . . ?
O30 Mo0A O41 96.59(11) . . ?
O30 Mo0A O10 84.56(10) . . ?
O30 Mo0A O29 85.55(9) . . ?
O30 Mo0A O18 155.17(10) . . ?
O18 Mo0A O10 81.80(10) . . ?
O18 Mo0A O29 71.86(9) . . ?
O17 Mo0A O41 102.33(12) . . ?
O17 Mo0A O10 102.30(12) . . ?
O17 Mo0A O30 103.63(13) . . ?
O17 Mo0A O29 170.52(11) . . ?
O17 Mo0A O18 99.50(12) . . ?
O24 Mo0B O22 71.74(9) . . ?
O15 Mo0B O22 81.06(9) . . ?
O15 Mo0B O24 82.07(11) . . ?
O27 Mo0B O22 85.70(10) . . ?
O27 Mo0B O24 155.91(11) . . ?
O27 Mo0B O15 86.27(11) . . ?
O27 Mo0B O39 96.08(11) . . ?
O39 Mo0B O22 73.97(9) . . ?
O39 Mo0B O24 85.93(11) . . ?
O39 Mo0B O15 154.63(11) . . ?
O25 Mo0B O22 170.73(11) . . ?
O25 Mo0B O24 99.66(12) . . ?
O25 Mo0B O15 101.52(12) . . ?
O25 Mo0B O27 103.29(13) . . ?
O25 Mo0B O39 102.48(13) . . ?
O45 Mo0C O22 74.21(10) . . ?
O45 Mo0C O13 155.79(11) . . ?
O45 Mo0C O39 86.77(11) . . ?
O13 Mo0C O22 81.81(9) . . ?
O13 Mo0C O39 82.72(10) . . ?
O34 Mo0C O22 86.01(10) . . ?
O34 Mo0C O45 96.35(12) . . ?
O34 Mo0C O13 85.06(11) . . ?
O34 Mo0C O39 156.14(11) . . ?
O39 Mo0C O22 72.04(9) . . ?
O32 Mo0C O22 170.66(11) . . ?
O32 Mo0C O45 102.68(13) . . ?
O32 Mo0C O13 100.50(13) . . ?
O32 Mo0C O34 103.16(13) . . ?
O32 Mo0C O39 99.17(12) . . ?
Cl1 Cu1 Cl1 89.76(4) . 2_666 ?
Cl1 Cu1 O3 97.33(7) . . ?
O1 Cu1 Cl1 91.67(8) . 2_666 ?
O1 Cu1 Cl1 177.86(9) . . ?
O1 Cu1 O3 81.45(10) . . ?
O1 Cu1 N1 80.69(12) . . ?
O3 Cu1 Cl1 170.14(6) . 2_666 ?
N9 Cu1 Cl1 94.00(9) . . ?
N9 Cu1 Cl1 91.58(9) . 2_666 ?
N9 Cu1 O1 87.57(12) . . ?
N9 Cu1 O3 81.13(11) . . ?
N9 Cu1 N1 164.11(13) . . ?
N1 Cu1 Cl1 99.38(10) . 2_666 ?
N1 Cu1 Cl1 97.49(10) . . ?
N1 Cu1 O3 86.54(11) . . ?
O29 P1 O22 109.30(13) . . ?
O12 P1 O22 109.18(13) . . ?
O12 P1 O29 109.86(13) . . ?
O12 P1 O42 109.46(13) . . ?
O42 P1 O22 109.75(13) . . ?
O42 P1 O29 109.28(13) . . ?
Cu1 Cl1 Cu1 90.24(4) . 2_666 ?
Mo0B O22 Mo07 89.20(7) . . ?
Mo0C O22 Mo07 89.03(7) . . ?
Mo0C O22 Mo0B 89.58(7) . . ?
P1 O22 Mo07 126.04(13) . . ?
P1 O22 Mo0B 125.91(13) . . ?
P1 O22 Mo0C 125.39(13) . . ?
Mo03 O6 Mo02 124.59(12) . . ?
Mo02 O7 Mo04 125.25(12) . . ?
Mo04 O38 Mo03 125.77(13) . . ?
Mo01 O36 Mo06 125.45(13) . . ?
Mo08 O14 Mo03 153.30(14) . . ?
Mo06 O37 Mo05 124.59(13) . . ?
Mo07 O26 Mo02 152.18(14) . . ?
Mo02 O11 Mo01 151.21(14) . . ?
Mo0A O41 Mo19 125.33(12) . . ?
Mo04 O10 Mo0A 151.76(14) . . ?
Mo07 O24 Mo0B 124.75(13) . . ?
Mo05 O9 Mo04 150.94(14) . . ?
Mo0A O30 Mo05 152.49(14) . . ?
Mo08 O29 Mo19 89.35(7) . . ?
Mo08 O29 Mo0A 88.57(8) . . ?
Mo19 O29 Mo0A 88.75(7) . . ?
P1 O29 Mo08 125.76(13) . . ?
P1 O29 Mo19 126.26(13) . . ?
P1 O29 Mo0A 126.12(13) . . ?
Mo03 O12 Mo02 88.47(7) . . ?
Mo04 O12 Mo02 89.44(7) . . ?
Mo04 O12 Mo03 88.96(8) . . ?
P1 O12 Mo02 126.47(13) . . ?
P1 O12 Mo03 125.97(13) . . ?
P1 O12 Mo04 125.55(12) . . ?
Mo01 O21 Mo07 151.68(14) . . ?
Mo01 O42 Mo05 89.21(7) . . ?
Mo01 O42 Mo06 89.37(8) . . ?
Mo06 O42 Mo05 89.16(7) . . ?
P1 O42 Mo01 125.59(13) . . ?
P1 O42 Mo05 125.54(13) . . ?
P1 O42 Mo06 126.26(13) . . ?
Mo0C O45 Mo07 125.19(13) . . ?
Mo03 O15 Mo0B 151.77(14) . . ?
Mo0B O27 Mo08 151.05(14) . . ?
Mo19 O40 Mo08 124.96(13) . . ?
Mo19 O13 Mo0C 152.06(14) . . ?
Mo08 O18 Mo0A 125.06(13) . . ?
Mo05 O19 Mo01 125.14(13) . . ?
Mo06 O35 Mo19 151.06(14) . . ?
Mo0C O34 Mo06 151.60(15) . . ?
Mo0B O39 Mo0C 124.39(13) . . ?
C1 O1 Cu1 115.0(2) . . ?
Mo04 O3 Cu1 140.17(14) . . ?
C23 N9 Cu1 120.7(3) . . ?
C22 N9 Cu1 121.3(2) . . ?
C22 N9 C23 117.2(3) . . ?
C2 N1 Cu1 114.4(3) . . ?
C5 N1 Cu1 128.7(3) . . ?
C5 N1 C2 116.9(4) . . ?
C23 N6 C20 116.5(3) . . ?
C18 N7 H7 118.1 . . ?
C18 N7 C17 123.8(4) . . ?
C17 N7 H7 118.1 . . ?
C1 N4 H4 119.6 . . ?
C1 N4 C6 120.8(4) . . ?
C6 N4 H4 119.6 . . ?
O1 C1 N4 121.9(4) . . ?
O1 C1 C2 117.7(3) . . ?
N4 C1 C2 120.4(4) . . ?
C12 N5 C11 121.1(4) . . ?
C4 N3 C5 116.9(4) . . ?
N9 C23 H23 117.3 . . ?
N6 C23 N9 125.5(3) . . ?
N6 C23 H23 117.3 . . ?
N9 C22 H22 119.4 . . ?
N9 C22 C21 121.3(4) . . ?
C21 C22 H22 119.4 . . ?
O2 C18 N7 124.9(4) . . ?
O2 C18 C20 120.4(4) . . ?
N7 C18 C20 114.7(3) . . ?
N6 C20 C18 116.0(3) . . ?
N6 C20 C21 123.2(3) . . ?
C21 C20 C18 120.8(4) . . ?
C12 C7 C6 119.8(4) . . ?
C12 C7 C9 118.1(4) . . ?
C9 C7 C6 122.0(4) . . ?
N1 C2 C1 111.9(3) . . ?
N1 C2 C3 121.5(4) . . ?
C3 C2 C1 126.6(4) . . ?
C22 C21 H21 121.8 . . ?
C20 C21 C22 116.3(4) . . ?
C20 C21 H21 121.8 . . ?
C16 C15 C17 119.4(4) . . ?
C16 C15 C14 117.9(5) . . ?
C14 C15 C17 122.7(4) . . ?
C16 C8 H8 119.3 . . ?
C13 C8 H8 119.3 . . ?
C13 C8 C16 121.4(6) . . ?
N1 C5 H5 117.4 . . ?
N3 C5 N1 125.1(4) . . ?
N3 C5 H5 117.4 . . ?
N5 C12 C7 121.1(4) . . ?
N5 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C15 C16 H16 118.9 . . ?
C8 C16 C15 122.1(5) . . ?
C8 C16 H16 118.9 . . ?
N4 C6 C7 112.4(3) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N7 C17 C15 111.2(3) . . ?
N7 C17 H17A 109.4 . . ?
N7 C17 H17B 109.4 . . ?
C15 C17 H17A 109.4 . . ?
C15 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C7 C9 H9 119.9 . . ?
C10 C9 C7 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
N5 C11 H11 119.8 . . ?
N5 C11 C10 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C2 C3 H3 121.5 . . ?
C2 C3 C4 117.0(4) . . ?
C4 C3 H3 121.5 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 N8 119.6(5) . . ?
N8 C14 H14 120.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
N3 C4 C3 122.5(4) . . ?
N3 C4 H4A 118.7 . . ?
C3 C4 H4A 118.7 . . ?
C13 N8 C14 118.1(5) . . ?
C8 C13 N8 120.9(6) . . ?
C8 C13 H13 119.6 . . ?
N8 C13 H13 119.6 . . ?
H3WA O3W H3WB 104.6 . . ?
H2WA O2W H2WB 109.5 . . ?
H1WA O1WB H1WB 104.5 . . ?
H1WC O1WA H1WD 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
Cu1 O1 C1 N4 172.1(3) . . . . ?
Cu1 O1 C1 C2 -6.5(4) . . . . ?
Cu1 N9 C23 N6 -168.6(3) . . . . ?
Cu1 N9 C22 C21 170.5(3) . . . . ?
Cu1 N1 C2 C1 -2.9(4) . . . . ?
Cu1 N1 C2 C3 178.4(3) . . . . ?
Cu1 N1 C5 N3 -177.9(3) . . . . ?
O22 Mo07 O26 Mo02 51.6(3) . . . . ?
O22 Mo07 O24 Mo0B -1.44(14) . . . . ?
O22 Mo0B O27 Mo08 54.0(3) . . . . ?
O22 Mo0B O39 Mo0C -1.52(13) . . . . ?
O22 Mo0C O45 Mo07 -2.30(14) . . . . ?
O22 Mo0C O34 Mo06 53.3(3) . . . . ?
O22 P1 O29 Mo08 -65.25(18) . . . . ?
O22 P1 O29 Mo19 55.47(18) . . . . ?
O22 P1 O29 Mo0A 175.58(14) . . . . ?
O22 P1 O12 Mo02 -64.87(18) . . . . ?
O22 P1 O12 Mo03 54.84(18) . . . . ?
O22 P1 O12 Mo04 174.26(14) . . . . ?
O22 P1 O42 Mo01 55.32(18) . . . . ?
O22 P1 O42 Mo05 174.69(13) . . . . ?
O22 P1 O42 Mo06 -65.21(18) . . . . ?
O6 Mo02 O7 Mo04 70.54(15) . . . . ?
O6 Mo02 O11 Mo01 28.6(5) . . . . ?
O6 Mo03 O15 Mo0B 127.6(3) . . . . ?
O7 Mo02 O11 Mo01 124.9(3) . . . . ?
O7 Mo04 O38 Mo03 69.62(16) . . . . ?
O7 Mo04 O10 Mo0A 34.7(5) . . . . ?
O7 Mo04 O3 Cu1 -7.0(2) . . . . ?
O38 Mo03 O6 Mo02 68.74(16) . . . . ?
O38 Mo03 O15 Mo0B 30.3(5) . . . . ?
O38 Mo04 O10 Mo0A 127.9(3) . . . . ?
O38 Mo04 O3 Cu1 -94.9(2) . . . . ?
O36 Mo01 O21 Mo07 126.1(3) . . . . ?
O36 Mo06 O37 Mo05 69.60(16) . . . . ?
O36 Mo06 O35 Mo19 29.0(5) . . . . ?
O14 Mo03 O6 Mo02 4.2(3) . . . . ?
O14 Mo03 O15 Mo0B -27.0(3) . . . . ?
O14 Mo08 O18 Mo0A -84.67(16) . . . . ?
O37 Mo05 O9 Mo04 32.1(5) . . . . ?
O37 Mo05 O19 Mo01 70.32(16) . . . . ?
O37 Mo06 O35 Mo19 124.6(3) . . . . ?
O26 Mo02 O7 Mo04 6.4(3) . . . . ?
O26 Mo02 O11 Mo01 -29.9(3) . . . . ?
O26 Mo07 O24 Mo0B -85.00(17) . . . . ?
O11 Mo01 O36 Mo06 9.3(4) . . . . ?
O11 Mo01 O21 Mo07 -29.1(3) . . . . ?
O11 Mo02 O7 Mo04 -85.35(16) . . . . ?
O41 Mo19 O40 Mo08 68.10(16) . . . . ?
O41 Mo19 O13 Mo0C 27.5(5) . . . . ?
O41 Mo0A O30 Mo05 124.3(3) . . . . ?
O10 Mo04 O38 Mo03 -85.97(16) . . . . ?
O10 Mo04 O3 Cu1 165.7(2) . . . . ?
O10 Mo0A O41 Mo19 5.0(4) . . . . ?
O10 Mo0A O30 Mo05 -29.9(3) . . . . ?
O24 Mo07 O26 Mo02 125.2(3) . . . . ?
O24 Mo0B O27 Mo08 33.8(5) . . . . ?
O24 Mo0B O39 Mo0C 70.63(16) . . . . ?
O9 Mo04 O38 Mo03 8.4(3) . . . . ?
O9 Mo04 O10 Mo0A -26.9(3) . . . . ?
O9 Mo04 O3 Cu1 76.7(2) . . . . ?
O9 Mo05 O19 Mo01 -85.42(16) . . . . ?
O30 Mo05 O9 Mo04 -27.5(3) . . . . ?
O30 Mo05 O19 Mo01 5.9(4) . . . . ?
O30 Mo0A O41 Mo19 -86.14(17) . . . . ?
O29 Mo08 O14 Mo03 53.8(3) . . . . ?
O29 Mo08 O18 Mo0A -1.67(13) . . . . ?
O29 Mo19 O40 Mo08 -3.80(13) . . . . ?
O29 Mo19 O13 Mo0C 51.1(3) . . . . ?
O29 Mo0A O41 Mo19 -2.73(14) . . . . ?
O29 Mo0A O30 Mo05 51.1(3) . . . . ?
O29 P1 O22 Mo07 175.19(14) . . . . ?
O29 P1 O22 Mo0B 54.83(18) . . . . ?
O29 P1 O22 Mo0C -65.39(18) . . . . ?
O29 P1 O12 Mo02 175.29(13) . . . . ?
O29 P1 O12 Mo03 -65.01(18) . . . . ?
O29 P1 O12 Mo04 54.41(18) . . . . ?
O29 P1 O42 Mo01 175.16(13) . . . . ?
O29 P1 O42 Mo05 -65.47(17) . . . . ?
O29 P1 O42 Mo06 54.64(18) . . . . ?
O12 Mo02 O7 Mo04 -1.90(13) . . . . ?
O12 Mo02 O11 Mo01 51.7(3) . . . . ?
O12 Mo03 O6 Mo02 -2.69(13) . . . . ?
O12 Mo03 O15 Mo0B 53.7(3) . . . . ?
O12 Mo04 O38 Mo03 -2.18(13) . . . . ?
O12 Mo04 O10 Mo0A 54.7(3) . . . . ?
O12 P1 O22 Mo07 55.00(19) . . . . ?
O12 P1 O22 Mo0B -65.36(18) . . . . ?
O12 P1 O22 Mo0C 174.42(14) . . . . ?
O12 P1 O29 Mo08 54.52(18) . . . . ?
O12 P1 O29 Mo19 175.24(13) . . . . ?
O12 P1 O29 Mo0A -64.65(18) . . . . ?
O12 P1 O42 Mo01 -64.48(18) . . . . ?
O12 P1 O42 Mo05 54.89(18) . . . . ?
O12 P1 O42 Mo06 174.99(14) . . . . ?
O21 Mo01 O36 Mo06 -84.91(17) . . . . ?
O21 Mo07 O26 Mo02 -29.7(3) . . . . ?
O21 Mo07 O24 Mo0B 7.4(4) . . . . ?
O42 Mo01 O36 Mo06 -1.28(14) . . . . ?
O42 Mo01 O21 Mo07 53.3(3) . . . . ?
O42 Mo05 O9 Mo04 54.2(3) . . . . ?
O42 Mo05 O19 Mo01 -1.71(13) . . . . ?
O42 Mo06 O37 Mo05 -2.31(14) . . . . ?
O42 Mo06 O35 Mo19 50.8(3) . . . . ?
O42 P1 O22 Mo07 -64.97(18) . . . . ?
O42 P1 O22 Mo0B 174.66(13) . . . . ?
O42 P1 O22 Mo0C 54.45(18) . . . . ?
O42 P1 O29 Mo08 174.63(13) . . . . ?
O42 P1 O29 Mo19 -64.65(18) . . . . ?
O42 P1 O29 Mo0A 55.45(18) . . . . ?
O42 P1 O12 Mo02 55.28(18) . . . . ?
O42 P1 O12 Mo03 174.99(13) . . . . ?
O42 P1 O12 Mo04 -65.59(18) . . . . ?
O45 Mo07 O26 Mo02 27.5(5) . . . . ?
O45 Mo07 O24 Mo0B 70.22(16) . . . . ?
O45 Mo0C O34 Mo06 127.0(3) . . . . ?
O15 Mo03 O6 Mo02 -86.20(16) . . . . ?
O15 Mo0B O27 Mo08 -27.3(3) . . . . ?
O15 Mo0B O39 Mo0C 8.8(4) . . . . ?
O27 Mo08 O14 Mo03 -27.7(3) . . . . ?
O27 Mo08 O18 Mo0A 8.8(4) . . . . ?
O27 Mo0B O39 Mo0C -85.27(17) . . . . ?
O5 Mo03 O6 Mo02 168.91(16) . . . . ?
O5 Mo03 O15 Mo0B -128.5(3) . . . . ?
O40 Mo08 O14 Mo03 29.1(5) . . . . ?
O40 Mo08 O18 Mo0A 69.94(16) . . . . ?
O40 Mo19 O13 Mo0C 124.4(3) . . . . ?
O13 Mo19 O40 Mo08 -87.36(16) . . . . ?
O13 Mo0C O45 Mo07 5.7(4) . . . . ?
O13 Mo0C O34 Mo06 -28.8(3) . . . . ?
O18 Mo08 O14 Mo03 127.5(3) . . . . ?
O18 Mo0A O41 Mo19 69.22(16) . . . . ?
O18 Mo0A O30 Mo05 26.9(5) . . . . ?
O19 Mo01 O36 Mo06 71.03(16) . . . . ?
O19 Mo01 O21 Mo07 30.9(5) . . . . ?
O19 Mo05 O9 Mo04 127.3(3) . . . . ?
O35 Mo06 O37 Mo05 -86.73(17) . . . . ?
O35 Mo19 O40 Mo08 2.7(4) . . . . ?
O35 Mo19 O13 Mo0C -31.0(3) . . . . ?
O34 Mo06 O37 Mo05 6.1(4) . . . . ?
O34 Mo06 O35 Mo19 -30.3(3) . . . . ?
O34 Mo0C O45 Mo07 -86.32(17) . . . . ?
O39 Mo0B O27 Mo08 127.4(3) . . . . ?
O39 Mo0C O45 Mo07 69.93(16) . . . . ?
O39 Mo0C O34 Mo06 30.6(5) . . . . ?
O1 C1 C2 N1 6.3(5) . . . . ?
O1 C1 C2 C3 -175.1(4) . . . . ?
O17 Mo0A O41 Mo19 168.31(16) . . . . ?
O17 Mo0A O30 Mo05 -131.3(3) . . . . ?
O3 Mo04 O38 Mo03 168.85(16) . . . . ?
O3 Mo04 O10 Mo0A -127.7(3) . . . . ?
O28 Mo08 O14 Mo03 -127.5(3) . . . . ?
O28 Mo08 O18 Mo0A 169.99(15) . . . . ?
O20 Mo01 O36 Mo06 169.68(16) . . . . ?
O20 Mo01 O21 Mo07 -131.2(3) . . . . ?
O33 Mo19 O40 Mo08 167.29(16) . . . . ?
O33 Mo19 O13 Mo0C -130.6(3) . . . . ?
O16 Mo05 O9 Mo04 -128.7(3) . . . . ?
O16 Mo05 O19 Mo01 169.74(16) . . . . ?
O25 Mo0B O27 Mo08 -128.2(3) . . . . ?
O25 Mo0B O39 Mo0C 169.64(16) . . . . ?
O4 Mo02 O7 Mo04 169.68(16) . . . . ?
O4 Mo02 O11 Mo01 -130.8(3) . . . . ?
O23 Mo07 O26 Mo02 -129.3(3) . . . . ?
O23 Mo07 O24 Mo0B 169.50(16) . . . . ?
O31 Mo06 O37 Mo05 168.18(16) . . . . ?
O31 Mo06 O35 Mo19 -131.2(3) . . . . ?
O32 Mo0C O45 Mo07 168.61(17) . . . . ?
O32 Mo0C O34 Mo06 -128.4(3) . . . . ?
O2 C18 C20 N6 173.4(4) . . . . ?
O2 C18 C20 C21 -6.8(6) . . . . ?
N9 C22 C21 C20 -1.9(6) . . . . ?
N1 C2 C3 C4 -0.5(7) . . . . ?
N6 C20 C21 C22 1.6(6) . . . . ?
N7 C18 C20 N6 -7.7(5) . . . . ?
N7 C18 C20 C21 172.1(4) . . . . ?
N4 C1 C2 N1 -172.3(3) . . . . ?
N4 C1 C2 C3 6.3(6) . . . . ?
C1 N4 C6 C7 71.9(5) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
N5 C11 C10 C9 1.6(7) . . . . ?
C23 N9 C22 C21 0.4(6) . . . . ?
C23 N6 C20 C18 179.9(3) . . . . ?
C23 N6 C20 C21 0.2(6) . . . . ?
C22 N9 C23 N6 1.6(6) . . . . ?
C18 N7 C17 C15 87.6(5) . . . . ?
C18 C20 C21 C22 -178.1(4) . . . . ?
C20 N6 C23 N9 -1.9(6) . . . . ?
C7 C9 C10 C11 -1.9(6) . . . . ?
C2 N1 C5 N3 2.3(6) . . . . ?
C2 C3 C4 N3 2.6(7) . . . . ?
C15 C14 N8 C13 0.5(8) . . . . ?
C5 N1 C2 C1 176.9(3) . . . . ?
C5 N1 C2 C3 -1.8(6) . . . . ?
C5 N3 C4 C3 -2.1(7) . . . . ?
C12 N5 C11 C10 -0.8(7) . . . . ?
C12 C7 C6 N4 -129.5(4) . . . . ?
C12 C7 C9 C10 1.2(6) . . . . ?
C16 C15 C17 N7 -61.8(5) . . . . ?
C16 C15 C14 N8 -0.3(7) . . . . ?
C16 C8 C13 N8 -0.8(9) . . . . ?
C6 N4 C1 O1 -3.2(6) . . . . ?
C6 N4 C1 C2 175.4(3) . . . . ?
C6 C7 C12 N5 -176.4(4) . . . . ?
C6 C7 C9 C10 177.2(4) . . . . ?
C17 N7 C18 O2 3.2(7) . . . . ?
C17 N7 C18 C20 -175.7(4) . . . . ?
C17 C15 C16 C8 179.4(4) . . . . ?
C17 C15 C14 N8 179.9(4) . . . . ?
C9 C7 C12 N5 -0.3(6) . . . . ?
C9 C7 C6 N4 54.6(5) . . . . ?
C11 N5 C12 C7 0.1(6) . . . . ?
C14 C15 C16 C8 -0.4(6) . . . . ?
C14 C15 C17 N7 118.0(4) . . . . ?
C14 N8 C13 C8 0.1(9) . . . . ?
C4 N3 C5 N1 -0.4(7) . . . . ?
C13 C8 C16 C15 1.0(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 163.0 54.3 '5.4 H2O'
2 0.109 0.250 0.604 7.3 0.0 ?
3 0.891 0.750 0.396 7.3 0.0 ?

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