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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2043695'
loop_
_audit_author_name
_audit_author_address
'Liu qianqian'
;Bohai university
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 P, C24 H32 Cu2 N12 O8, 2(H2 O)'
_chemical_formula_sum            'C24 H36 Cu2 Mo12 N12 O50 P'
_chemical_formula_weight         2601.98
_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'

_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                   11.6974(14)
_cell_length_b                   11.8807(13)
_cell_length_c                   12.1832(14)
_cell_angle_alpha                67.854(2)
_cell_angle_beta                 74.137(2)
_cell_angle_gamma                75.682(2)
_cell_volume                     1488.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2187
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1241
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.734
_diffrn_reflns_theta_min         1.834
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5049
_reflns_number_total             6966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+9.4230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1046
_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
 H1Wa-H3Wa
 2.4 with sigma of 0.01
 Cu1-H1Wa \\sim Cu1-H1Wb
 with sigma of 0.02
3. Others
 Fixed Sof: O24(0.5) O25(0.5) O26(0.5) O27(0.5)
4.a Free rotating group:
 O1W(H1Wa,H1Wb), O3W(H3Wa,H3Wb)
4.b Rotating group:
 O2W(H2Wa,H2Wb)
4.c Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C11(H11a,H11b)
4.d Aromatic/amide H refined with riding coordinates:
 N6(H6), N5(H5), C2(H2), C8(H8), C1(H1), C7(H7), C3(H3), C6(H6a)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.78020(6) 0.58950(6) 0.73364(6) 0.02579(15) Uani 1 1 d . . . . .
Mo2 Mo 1.07803(6) 0.45419(6) 0.77780(6) 0.02837(16) Uani 1 1 d . . . . .
Mo3 Mo 0.70877(6) 0.65759(6) 0.44478(7) 0.02951(16) Uani 1 1 d . . . . .
Mo4 Mo 1.03600(6) 0.19582(6) 0.71774(6) 0.03301(17) Uani 1 1 d . . . . .
Mo5 Mo 1.02004(6) 0.75717(6) 0.57097(6) 0.03178(17) Uani 1 1 d . . . . .
Mo6 Mo 0.74889(6) 0.34659(6) 0.64384(7) 0.03479(18) Uani 1 1 d . . . . .
Cu1 Cu 0.32140(9) -0.17157(9) 0.88743(8) 0.0344(2) Uani 1 1 d D . . . .
P1 P 1.000000 0.500000 0.500000 0.0182(5) Uani 1 2 d S . P . .
O8 O 1.0535(5) 0.0553(5) 0.8180(5) 0.0385(14) Uani 1 1 d . . . . .
O10 O 1.0856(5) 0.6210(5) 0.7008(6) 0.0517(17) Uani 1 1 d . . . . .
O1W O 0.1750(6) -0.2256(6) 1.0007(6) 0.0497(16) Uani 1 1 d G . . . .
H1WA H 0.150231 -0.257204 0.961157 0.075 Uiso 1 1 d DG U . . .
H1WB H 0.128641 -0.156969 0.994509 0.075 Uiso 1 1 d DG U . . .
O1 O 0.4809(5) -0.1157(5) 0.7936(6) 0.0468(16) Uani 1 1 d . . . . .
O7 O 0.5711(5) 0.7244(5) 0.4179(5) 0.0386(13) Uani 1 1 d . . . . .
O4 O 0.8660(5) 0.7244(5) 0.6620(6) 0.0515(17) Uani 1 1 d . . . . .
N6 N 0.6442(6) 0.1123(6) 0.4789(6) 0.0360(16) Uani 1 1 d . . . . .
H6 H 0.605076 0.165505 0.513520 0.043 Uiso 1 1 calc R U . . .
N1 N 0.3013(5) -0.0192(6) 0.9287(5) 0.0294(14) Uani 1 1 d . . . . .
O14 O 0.9044(5) 0.4969(5) 0.8143(6) 0.0570(18) Uani 1 1 d . . . . .
N5 N 0.5913(5) 0.0330(5) 0.7440(5) 0.0284(14) Uani 1 1 d . . . . .
H5 H 0.595075 0.101924 0.749815 0.034 Uiso 1 1 calc R U . . .
O2 O 0.7305(6) 0.0824(5) 0.3011(5) 0.0501(17) Uani 1 1 d . . . . .
O18 O 0.6754(6) 0.6332(5) 0.8400(5) 0.0587(19) Uani 1 1 d . . . . .
O3 O 0.6336(5) 0.2691(5) 0.7175(5) 0.0433(15) Uani 1 1 d . . . . .
N2 N 0.6440(6) 0.3122(6) 0.1766(6) 0.0345(15) Uani 1 1 d . . . . .
O11 O 0.7959(6) 0.7824(6) 0.3609(7) 0.070(2) Uani 1 1 d . . . . .
O12 O 0.6804(7) 0.4850(5) 0.5361(6) 0.067(2) Uani 1 1 d . . . . .
O13 O 0.8707(6) 0.2376(8) 0.7389(6) 0.084(3) Uani 1 1 d . . . . .
O20 O 1.1130(6) 0.4333(7) 0.9095(5) 0.0597(19) Uani 1 1 d . . . . .
O15 O 0.7001(8) 0.6686(5) 0.5936(6) 0.072(2) Uani 1 1 d . . . . .
N3 N 0.2042(6) 0.1241(7) 1.0320(6) 0.0414(17) Uani 1 1 d . . . . .
C9 C 0.6433(6) 0.2844(7) 0.2947(7) 0.0311(17) Uani 1 1 d . . . . .
O16 O 0.7337(8) 0.4417(6) 0.7469(6) 0.075(3) Uani 1 1 d . . . . .
C5 C 0.4934(7) -0.0170(7) 0.7991(7) 0.0295(16) Uani 1 1 d . . . . .
O17 O 0.9625(5) 0.8372(8) 0.4274(6) 0.077(3) Uani 1 1 d . . . . .
C10 C 0.6769(7) 0.1495(7) 0.3590(7) 0.0298(17) Uani 1 1 d . . . . .
O6 O 0.7733(6) 0.5925(6) 0.3125(7) 0.069(2) Uani 1 1 d . . . . .
O19 O 1.0427(6) 0.2922(6) 0.8062(7) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.3937(7) 0.0442(6) 0.8768(7) 0.0277(16) Uani 1 1 d . . . . .
O5 O 0.8203(6) 0.2721(9) 0.5291(6) 0.087(3) Uani 1 1 d . . . . .
N4 N 0.5905(7) 0.5248(6) 0.1510(7) 0.0499(19) Uani 1 1 d . . . . .
O9 O 1.0346(6) 0.8785(5) 0.6053(7) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.2964(8) 0.1851(8) 0.9790(8) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.295262 0.255360 0.996139 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6162(7) 0.3777(7) 0.3436(7) 0.0314(17) Uani 1 1 d . . . . .
H8 H 0.617667 0.361043 0.424241 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6725(8) -0.0163(7) 0.5537(7) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.743734 -0.056209 0.511215 0.046 Uiso 1 1 calc R U . . .
H12B H 0.606253 -0.058736 0.567702 0.046 Uiso 1 1 calc R U . . .
O3W O 0.0333(6) -0.2447(8) 0.8818(8) 0.076(2) Uani 1 1 d G . . . .
H3WA H 0.023370 -0.304183 0.864615 0.113 Uiso 1 1 d DG U . . .
H3WB H -0.036007 -0.219818 0.917842 0.113 Uiso 1 1 d G U . . .
O2W O 0.4315(9) -0.2828(8) 1.0310(8) 0.102(3) Uani 1 1 d . . . . .
H2WA H 0.404986 -0.259541 1.095298 0.153 Uiso 1 1 d R U . . .
H2WB H 0.421599 -0.360493 1.059583 0.153 Uiso 1 1 d R U . . .
C1 C 0.2094(7) 0.0245(7) 1.0031(7) 0.0341(18) Uani 1 1 d . . . . .
H1 H 0.144102 -0.017557 1.037432 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5868(7) 0.4964(7) 0.2689(8) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.563451 0.559541 0.301985 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3948(7) 0.1479(7) 0.8990(7) 0.0367(19) Uani 1 1 d . . . . .
H3 H 0.458515 0.191948 0.862127 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6943(7) -0.0254(7) 0.6730(7) 0.0370(19) Uani 1 1 d . . . . .
H11A H 0.713160 -0.111650 0.719966 0.044 Uiso 1 1 calc R U . . .
H11B H 0.763727 0.012858 0.658370 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6189(9) 0.4303(8) 0.1109(9) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.621619 0.448029 0.029159 0.063 Uiso 1 1 calc R U . . .
O24 O 0.9571(8) 0.3707(8) 0.5510(8) 0.0187(19) Uani 0.5 1 d . . P . .
O25 O 1.1337(7) 0.4807(8) 0.4403(8) 0.0180(19) Uani 0.5 1 d . . P . .
O26 O 1.0742(7) 0.4145(8) 0.5968(8) 0.0182(19) Uani 0.5 1 d . . P . .
O27 O 0.9789(8) 0.5491(8) 0.5999(8) 0.023(2) Uani 0.5 1 d . . 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
Mo1 O4 1.897(6) . ?
Mo1 O14 1.860(6) . ?
Mo1 O18 1.666(6) . ?
Mo1 O15 1.976(6) . ?
Mo1 O16 1.902(6) . ?
Mo1 O25 2.439(8) 2_766 ?
Mo1 O27 2.501(9) . ?
Mo2 O10 1.858(5) . ?
Mo2 O14 1.936(6) . ?
Mo2 O20 1.677(6) . ?
Mo2 O6 1.866(6) 2_766 ?
Mo2 O19 1.951(6) . ?
Mo2 O26 2.436(9) . ?
Mo2 O27 2.490(9) . ?
Mo3 O7 1.671(5) . ?
Mo3 O11 1.821(6) . ?
Mo3 O12 1.992(6) . ?
Mo3 O15 1.840(6) . ?
Mo3 O6 1.937(6) . ?
Mo3 O25 2.497(9) 2_766 ?
Mo3 O26 2.446(8) 2_766 ?
Mo4 O8 1.659(5) . ?
Mo4 O11 1.972(6) 2_766 ?
Mo4 O13 1.844(6) . ?
Mo4 O17 1.945(6) 2_766 ?
Mo4 O19 1.870(6) . ?
Mo4 O24 2.488(9) . ?
Mo5 O10 1.957(6) . ?
Mo5 O4 1.886(6) . ?
Mo5 O17 1.869(6) . ?
Mo5 O5 1.962(6) 2_766 ?
Mo5 O9 1.702(6) . ?
Mo5 O24 2.423(9) 2_766 ?
Mo5 O27 2.511(9) . ?
Mo6 O3 1.673(5) . ?
Mo6 O12 1.834(6) . ?
Mo6 O13 1.976(6) . ?
Mo6 O16 1.932(7) . ?
Mo6 O5 1.833(7) . ?
Mo6 O24 2.426(8) . ?
Mo6 O25 2.487(8) 2_766 ?
Cu1 O1W 1.958(6) . ?
Cu1 O1 2.025(5) . ?
Cu1 N1 2.000(6) . ?
Cu1 O2 2.319(6) 2_656 ?
Cu1 N2 2.010(6) 2_656 ?
Cu1 O2W 2.260(8) . ?
P1 O24 1.578(8) 2_766 ?
P1 O24 1.578(8) . ?
P1 O25 1.535(8) 2_766 ?
P1 O25 1.535(8) . ?
P1 O26 1.548(9) 2_766 ?
P1 O26 1.548(9) . ?
P1 O27 1.477(9) 2_766 ?
P1 O27 1.477(9) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8497 . ?
O1 C5 1.244(8) . ?
N6 H6 0.8600 . ?
N6 C10 1.329(9) . ?
N6 C12 1.462(9) . ?
N1 C4 1.343(9) . ?
N1 C1 1.339(9) . ?
N5 H5 0.8600 . ?
N5 C5 1.317(9) . ?
N5 C11 1.466(9) . ?
O2 C10 1.208(8) . ?
N2 C9 1.348(10) . ?
N2 C6 1.332(10) . ?
N3 C2 1.326(10) . ?
N3 C1 1.339(10) . ?
C9 C10 1.499(10) . ?
C9 C8 1.380(10) . ?
C5 C4 1.510(10) . ?
C4 C3 1.360(10) . ?
N4 C7 1.337(11) . ?
N4 C6 1.323(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(11) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.503(11) . ?
O3W H3WA 0.8497 . ?
O3W H3WB 0.8501 . ?
O2W H2WA 0.8803 . ?
O2W H2WB 0.8799 . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 H6A 0.9300 . ?
O24 O27 1.769(12) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O15 84.9(3) . . ?
O4 Mo1 O16 156.3(3) . . ?
O4 Mo1 O25 91.4(3) . 2_766 ?
O4 Mo1 O27 65.6(3) . . ?
O14 Mo1 O4 89.7(3) . . ?
O14 Mo1 O15 155.8(3) . . ?
O14 Mo1 O16 89.7(3) . . ?
O14 Mo1 O25 93.5(3) . 2_766 ?
O14 Mo1 O27 64.9(3) . . ?
O18 Mo1 O4 101.4(3) . . ?
O18 Mo1 O14 103.4(3) . . ?
O18 Mo1 O15 100.8(3) . . ?
O18 Mo1 O16 101.8(4) . . ?
O18 Mo1 O25 158.7(3) . 2_766 ?
O18 Mo1 O27 161.4(3) . . ?
O15 Mo1 O25 63.2(3) . 2_766 ?
O15 Mo1 O27 91.5(3) . . ?
O16 Mo1 O15 86.0(3) . . ?
O16 Mo1 O25 65.0(3) . 2_766 ?
O16 Mo1 O27 92.8(3) . . ?
O25 Mo1 O27 39.7(3) 2_766 . ?
O10 Mo2 O14 88.3(2) . . ?
O10 Mo2 O6 92.8(3) . 2_766 ?
O10 Mo2 O19 158.1(3) . . ?
O10 Mo2 O26 95.4(3) . . ?
O10 Mo2 O27 66.5(3) . . ?
O14 Mo2 O19 83.4(3) . . ?
O14 Mo2 O26 92.2(3) . . ?
O14 Mo2 O27 64.3(3) . . ?
O20 Mo2 O10 100.1(3) . . ?
O20 Mo2 O14 101.4(3) . . ?
O20 Mo2 O6 102.4(4) . 2_766 ?
O20 Mo2 O19 101.4(3) . . ?
O20 Mo2 O26 159.6(3) . . ?
O20 Mo2 O27 159.6(3) . . ?
O6 Mo2 O14 155.6(3) 2_766 . ?
O6 Mo2 O19 86.7(2) 2_766 . ?
O6 Mo2 O26 63.4(3) 2_766 . ?
O6 Mo2 O27 93.8(3) 2_766 . ?
O19 Mo2 O26 64.9(3) . . ?
O19 Mo2 O27 91.8(3) . . ?
O26 Mo2 O27 40.7(3) . . ?
O7 Mo3 O11 102.3(3) . . ?
O7 Mo3 O12 100.1(3) . . ?
O7 Mo3 O15 102.4(3) . . ?
O7 Mo3 O6 100.5(3) . . ?
O7 Mo3 O25 158.2(3) . 2_766 ?
O7 Mo3 O26 158.9(3) . 2_766 ?
O11 Mo3 O12 157.0(3) . . ?
O11 Mo3 O15 94.6(3) . . ?
O11 Mo3 O6 88.6(3) . . ?
O11 Mo3 O25 95.5(3) . 2_766 ?
O11 Mo3 O26 66.9(3) . 2_766 ?
O12 Mo3 O25 64.0(3) . 2_766 ?
O12 Mo3 O26 90.2(3) . 2_766 ?
O15 Mo3 O12 85.6(3) . . ?
O15 Mo3 O6 155.6(4) . . ?
O15 Mo3 O25 63.4(3) . 2_766 ?
O15 Mo3 O26 96.7(3) . 2_766 ?
O6 Mo3 O12 82.2(3) . . ?
O6 Mo3 O25 92.2(3) . 2_766 ?
O6 Mo3 O26 62.4(3) . 2_766 ?
O26 Mo3 O25 42.1(3) 2_766 2_766 ?
O8 Mo4 O11 101.9(3) . 2_766 ?
O8 Mo4 O13 102.3(3) . . ?
O8 Mo4 O17 102.3(3) . 2_766 ?
O8 Mo4 O19 101.5(3) . . ?
O8 Mo4 O24 158.5(3) . . ?
O11 Mo4 O24 92.1(3) 2_766 . ?
O13 Mo4 O11 155.6(4) . 2_766 ?
O13 Mo4 O17 88.8(3) . 2_766 ?
O13 Mo4 O19 91.6(3) . . ?
O13 Mo4 O24 63.9(3) . . ?
O17 Mo4 O11 83.2(3) 2_766 2_766 ?
O17 Mo4 O24 62.8(3) 2_766 . ?
O19 Mo4 O11 86.4(3) . 2_766 ?
O19 Mo4 O17 155.5(3) . 2_766 ?
O19 Mo4 O24 95.6(3) . . ?
O10 Mo5 O5 84.9(3) . 2_766 ?
O10 Mo5 O24 93.4(3) . 2_766 ?
O10 Mo5 O27 64.8(3) . . ?
O4 Mo5 O10 87.0(2) . . ?
O4 Mo5 O5 157.0(3) . 2_766 ?
O4 Mo5 O24 96.2(3) . 2_766 ?
O4 Mo5 O27 65.5(3) . . ?
O17 Mo5 O10 158.3(3) . . ?
O17 Mo5 O4 92.3(3) . . ?
O17 Mo5 O5 87.4(3) . 2_766 ?
O17 Mo5 O24 65.1(3) . 2_766 ?
O17 Mo5 O27 95.2(4) . . ?
O5 Mo5 O24 62.9(3) 2_766 2_766 ?
O5 Mo5 O27 91.6(3) 2_766 . ?
O9 Mo5 O10 99.8(3) . . ?
O9 Mo5 O4 102.1(3) . . ?
O9 Mo5 O17 101.5(4) . . ?
O9 Mo5 O5 100.4(4) . 2_766 ?
O9 Mo5 O24 157.9(3) . 2_766 ?
O9 Mo5 O27 159.8(3) . . ?
O24 Mo5 O27 42.0(3) 2_766 . ?
O3 Mo6 O12 102.8(3) . . ?
O3 Mo6 O13 98.7(3) . . ?
O3 Mo6 O16 100.1(3) . . ?
O3 Mo6 O5 100.5(4) . . ?
O3 Mo6 O24 156.0(3) . . ?
O3 Mo6 O25 159.3(3) . 2_766 ?
O12 Mo6 O13 158.0(4) . . ?
O12 Mo6 O16 88.9(3) . . ?
O12 Mo6 O24 96.9(3) . . ?
O12 Mo6 O25 66.0(3) . 2_766 ?
O13 Mo6 O24 63.8(3) . . ?
O13 Mo6 O25 92.0(3) . 2_766 ?
O16 Mo6 O13 82.4(3) . . ?
O16 Mo6 O24 93.9(3) . . ?
O16 Mo6 O25 63.6(3) . 2_766 ?
O5 Mo6 O12 93.4(3) . . ?
O5 Mo6 O13 87.6(3) . . ?
O5 Mo6 O16 158.2(4) . . ?
O5 Mo6 O24 64.3(3) . . ?
O5 Mo6 O25 97.7(4) . 2_766 ?
O24 Mo6 O25 44.1(3) . 2_766 ?
O1W Cu1 O1 170.8(3) . . ?
O1W Cu1 N1 94.4(2) . . ?
O1W Cu1 O2 105.4(3) . 2_656 ?
O1W Cu1 N2 93.1(3) . 2_656 ?
O1W Cu1 O2W 90.4(3) . . ?
O1 Cu1 O2 83.0(3) . 2_656 ?
O1 Cu1 O2W 82.2(3) . . ?
N1 Cu1 O1 80.6(2) . . ?
N1 Cu1 O2 99.1(2) . 2_656 ?
N1 Cu1 N2 171.8(2) . 2_656 ?
N1 Cu1 O2W 92.0(3) . . ?
N2 Cu1 O1 92.4(2) 2_656 . ?
N2 Cu1 O2 75.8(2) 2_656 2_656 ?
N2 Cu1 O2W 91.2(3) 2_656 . ?
O2W Cu1 O2 159.8(3) . 2_656 ?
O24 P1 O24 180.0 . 2_766 ?
O25 P1 O24 107.2(4) . . ?
O25 P1 O24 72.8(4) . 2_766 ?
O25 P1 O24 107.2(4) 2_766 2_766 ?
O25 P1 O24 72.8(4) 2_766 . ?
O25 P1 O25 180.0 . 2_766 ?
O25 P1 O26 109.6(4) 2_766 . ?
O25 P1 O26 70.4(4) . . ?
O25 P1 O26 70.4(4) 2_766 2_766 ?
O25 P1 O26 109.6(4) . 2_766 ?
O26 P1 O24 107.1(4) 2_766 . ?
O26 P1 O24 107.1(4) . 2_766 ?
O26 P1 O24 72.9(4) 2_766 2_766 ?
O26 P1 O24 72.9(4) . . ?
O26 P1 O26 180.0 2_766 . ?
O27 P1 O24 109.3(5) 2_766 2_766 ?
O27 P1 O24 109.3(5) . . ?
O27 P1 O24 70.7(5) . 2_766 ?
O27 P1 O24 70.7(5) 2_766 . ?
O27 P1 O25 112.3(5) . . ?
O27 P1 O25 67.7(5) . 2_766 ?
O27 P1 O25 67.7(5) 2_766 . ?
O27 P1 O25 112.3(5) 2_766 2_766 ?
O27 P1 O26 111.0(5) 2_766 . ?
O27 P1 O26 69.0(5) 2_766 2_766 ?
O27 P1 O26 111.0(5) . 2_766 ?
O27 P1 O26 69.0(5) . . ?
O27 P1 O27 180.0 2_766 . ?
Mo2 O10 Mo5 137.6(4) . . ?
Cu1 O1W H1WA 100.9 . . ?
Cu1 O1W H1WB 100.9 . . ?
H1WA O1W H1WB 104.5 . . ?
C5 O1 Cu1 114.4(5) . . ?
Mo5 O4 Mo1 138.4(3) . . ?
C10 N6 H6 119.0 . . ?
C10 N6 C12 122.1(6) . . ?
C12 N6 H6 119.0 . . ?
C4 N1 Cu1 114.9(5) . . ?
C1 N1 Cu1 128.0(5) . . ?
C1 N1 C4 117.1(6) . . ?
Mo1 O14 Mo2 138.6(4) . . ?
C5 N5 H5 119.1 . . ?
C5 N5 C11 121.8(6) . . ?
C11 N5 H5 119.1 . . ?
C10 O2 Cu1 106.8(5) . 2_656 ?
C9 N2 Cu1 117.5(5) . 2_656 ?
C6 N2 Cu1 124.4(6) . 2_656 ?
C6 N2 C9 118.1(7) . . ?
Mo3 O11 Mo4 138.8(4) . 2_766 ?
Mo6 O12 Mo3 138.0(4) . . ?
Mo4 O13 Mo6 138.4(4) . . ?
Mo3 O15 Mo1 140.1(5) . . ?
C2 N3 C1 116.5(7) . . ?
N2 C9 C10 113.6(6) . . ?
N2 C9 C8 119.6(7) . . ?
C8 C9 C10 126.8(7) . . ?
Mo1 O16 Mo6 137.7(4) . . ?
O1 C5 N5 122.7(7) . . ?
O1 C5 C4 118.2(6) . . ?
N5 C5 C4 119.0(6) . . ?
Mo5 O17 Mo4 138.5(4) . 2_766 ?
N6 C10 C9 116.0(7) . . ?
O2 C10 N6 124.4(7) . . ?
O2 C10 C9 119.6(7) . . ?
Mo2 O6 Mo3 139.4(4) 2_766 . ?
Mo4 O19 Mo2 139.2(4) . . ?
N1 C4 C5 111.9(6) . . ?
N1 C4 C3 121.8(7) . . ?
C3 C4 C5 126.3(7) . . ?
Mo6 O5 Mo5 138.4(5) . 2_766 ?
C6 N4 C7 115.6(8) . . ?
N3 C2 H2 118.8 . . ?
N3 C2 C3 122.5(8) . . ?
C3 C2 H2 118.8 . . ?
C9 C8 H8 121.1 . . ?
C7 C8 C9 117.7(8) . . ?
C7 C8 H8 121.1 . . ?
N6 C12 H12A 109.4 . . ?
N6 C12 H12B 109.4 . . ?
N6 C12 C11 111.1(6) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H3WA O3W H3WB 104.5 . . ?
Cu1 O2W H2WA 111.1 . . ?
Cu1 O2W H2WB 110.9 . . ?
H2WA O2W H2WB 103.0 . . ?
N1 C1 H1 117.5 . . ?
N3 C1 N1 125.1(7) . . ?
N3 C1 H1 117.5 . . ?
N4 C7 C8 122.8(8) . . ?
N4 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C4 C3 C2 117.1(7) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
N5 C11 C12 113.5(7) . . ?
N5 C11 H11A 108.9 . . ?
N5 C11 H11B 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N2 C6 H6A 116.9 . . ?
N4 C6 N2 126.1(9) . . ?
N4 C6 H6A 116.9 . . ?
Mo5 O24 Mo4 93.1(3) 2_766 . ?
Mo5 O24 Mo6 94.1(3) 2_766 . ?
Mo6 O24 Mo4 93.3(3) . . ?
P1 O24 Mo4 122.6(5) . . ?
P1 O24 Mo5 123.6(4) . 2_766 ?
P1 O24 Mo6 122.1(5) . . ?
P1 O24 O27 52.0(4) . 2_766 ?
O27 O24 Mo4 134.2(5) 2_766 . ?
O27 O24 Mo5 71.7(4) 2_766 2_766 ?
O27 O24 Mo6 129.7(5) 2_766 . ?
Mo1 O25 Mo3 93.2(3) 2_766 2_766 ?
Mo1 O25 Mo6 93.1(3) 2_766 2_766 ?
Mo6 O25 Mo3 91.6(3) 2_766 2_766 ?
P1 O25 Mo1 126.6(5) . 2_766 ?
P1 O25 Mo3 122.6(5) . 2_766 ?
P1 O25 Mo6 120.8(5) . 2_766 ?
Mo2 O26 Mo3 93.8(3) . 2_766 ?
P1 O26 Mo2 124.8(4) . . ?
P1 O26 Mo3 124.9(4) . 2_766 ?
Mo1 O27 Mo5 89.8(3) . . ?
Mo2 O27 Mo1 90.7(3) . . ?
Mo2 O27 Mo5 90.7(3) . . ?
P1 O27 Mo1 125.9(5) . . ?
P1 O27 Mo2 125.4(5) . . ?
P1 O27 Mo5 123.6(5) . . ?
P1 O27 O25 57.8(4) . 2_766 ?
O25 O27 Mo1 68.2(4) 2_766 . ?
O25 O27 Mo2 134.7(6) 2_766 . ?
O25 O27 Mo5 126.9(6) 2_766 . ?

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 C5 N5 179.8(6) . . . . ?
Cu1 O1 C5 C4 2.6(9) . . . . ?
Cu1 N1 C4 C5 -0.6(8) . . . . ?
Cu1 N1 C4 C3 -178.1(6) . . . . ?
Cu1 N1 C1 N3 176.3(6) . . . . ?
Cu1 O2 C10 N6 152.4(7) 2_656 . . . ?
Cu1 O2 C10 C9 -27.6(8) 2_656 . . . ?
Cu1 N2 C9 C10 3.6(8) 2_656 . . . ?
Cu1 N2 C9 C8 -177.9(5) 2_656 . . . ?
Cu1 N2 C6 N4 176.8(7) 2_656 . . . ?
O8 Mo4 O13 Mo6 -153.8(7) . . . . ?
O8 Mo4 O19 Mo2 157.5(6) . . . . ?
O10 Mo5 O4 Mo1 -54.8(6) . . . . ?
O10 Mo5 O17 Mo4 -16.1(12) . . . 2_766 ?
O1 C5 C4 N1 -1.3(10) . . . . ?
O1 C5 C4 C3 176.0(8) . . . . ?
O7 Mo3 O11 Mo4 -154.2(6) . . . 2_766 ?
O7 Mo3 O15 Mo1 158.2(6) . . . . ?
O4 Mo1 O14 Mo2 -49.7(6) . . . . ?
O4 Mo5 O17 Mo4 -103.9(6) . . . 2_766 ?
N6 C12 C11 N5 58.9(9) . . . . ?
N1 C4 C3 C2 0.7(12) . . . . ?
O14 Mo1 O4 Mo5 53.5(6) . . . . ?
O14 Mo2 O10 Mo5 -55.7(5) . . . . ?
N5 C5 C4 N1 -178.7(7) . . . . ?
N5 C5 C4 C3 -1.4(12) . . . . ?
O18 Mo1 O4 Mo5 157.1(6) . . . . ?
O18 Mo1 O14 Mo2 -151.4(5) . . . . ?
O3 Mo6 O12 Mo3 155.2(6) . . . . ?
O3 Mo6 O5 Mo5 -155.0(6) . . . 2_766 ?
N2 C9 C10 N6 -160.7(7) . . . . ?
N2 C9 C10 O2 19.2(11) . . . . ?
N2 C9 C8 C7 2.1(11) . . . . ?
O11 Mo3 O15 Mo1 -98.1(6) . . . . ?
O11 Mo4 O13 Mo6 19.3(13) 2_766 . . . ?
O11 Mo4 O19 Mo2 56.0(6) 2_766 . . . ?
O12 Mo3 O11 Mo4 12.5(13) . . . 2_766 ?
O12 Mo3 O15 Mo1 58.8(6) . . . . ?
O12 Mo6 O5 Mo5 101.3(7) . . . 2_766 ?
O13 Mo4 O19 Mo2 -99.6(6) . . . . ?
O13 Mo6 O12 Mo3 -11.5(13) . . . . ?
O13 Mo6 O5 Mo5 -56.6(7) . . . 2_766 ?
O20 Mo2 O10 Mo5 -157.0(5) . . . . ?
O15 Mo1 O4 Mo5 -102.9(6) . . . . ?
O15 Mo1 O14 Mo2 27.0(10) . . . . ?
O15 Mo3 O11 Mo4 102.0(7) . . . 2_766 ?
N3 C2 C3 C4 -0.4(13) . . . . ?
C9 N2 C6 N4 -1.5(14) . . . . ?
C9 C8 C7 N4 -4.0(12) . . . . ?
O16 Mo1 O4 Mo5 -35.2(10) . . . . ?
O16 Mo1 O14 Mo2 106.5(6) . . . . ?
O16 Mo6 O12 Mo3 55.0(6) . . . . ?
O16 Mo6 O5 Mo5 5.7(14) . . . 2_766 ?
C5 N5 C11 C12 73.6(9) . . . . ?
C5 C4 C3 C2 -176.3(7) . . . . ?
O17 Mo4 O13 Mo6 -51.4(7) 2_766 . . . ?
O17 Mo4 O19 Mo2 -9.0(11) 2_766 . . . ?
O17 Mo5 O4 Mo1 103.5(6) . . . . ?
C10 N6 C12 C11 146.8(7) . . . . ?
C10 C9 C8 C7 -179.7(7) . . . . ?
O6 Mo2 O10 Mo5 99.9(5) 2_766 . . . ?
O6 Mo3 O11 Mo4 -53.7(7) . . . 2_766 ?
O6 Mo3 O15 Mo1 -1.4(11) . . . . ?
O19 Mo2 O10 Mo5 11.8(11) . . . . ?
O19 Mo4 O13 Mo6 104.1(7) . . . . ?
C4 N1 C1 N3 -1.9(12) . . . . ?
O5 Mo5 O4 Mo1 14.7(11) 2_766 . . . ?
O5 Mo5 O17 Mo4 53.1(7) 2_766 . . 2_766 ?
O5 Mo6 O12 Mo3 -103.3(7) . . . . ?
O9 Mo5 O4 Mo1 -154.2(6) . . . . ?
O9 Mo5 O17 Mo4 153.2(6) . . . 2_766 ?
C2 N3 C1 N1 2.1(13) . . . . ?
C8 C9 C10 N6 20.9(11) . . . . ?
C8 C9 C10 O2 -159.1(8) . . . . ?
C12 N6 C10 O2 1.0(13) . . . . ?
C12 N6 C10 C9 -179.0(7) . . . . ?
C1 N1 C4 C5 177.8(7) . . . . ?
C1 N1 C4 C3 0.3(11) . . . . ?
C1 N3 C2 C3 -0.9(13) . . . . ?
C7 N4 C6 N2 -0.3(15) . . . . ?
C11 N5 C5 O1 -0.8(12) . . . . ?
C11 N5 C5 C4 176.4(7) . . . . ?
C6 N2 C9 C10 -178.0(7) . . . . ?
C6 N2 C9 C8 0.5(11) . . . . ?
C6 N4 C7 C8 3.1(13) . . . . ?
O24 Mo4 O13 Mo6 8.7(6) . . . . ?
O24 Mo4 O19 Mo2 -35.7(6) . . . . ?
O24 Mo5 O4 Mo1 38.3(6) 2_766 . . . ?
O24 Mo5 O17 Mo4 -8.2(5) 2_766 . . 2_766 ?
O24 Mo6 O12 Mo3 -38.8(7) . . . . ?
O24 Mo6 O5 Mo5 5.3(6) . . . 2_766 ?
O24 P1 O25 Mo1 -117.3(6) 2_766 . . 2_766 ?
O24 P1 O25 Mo1 62.7(6) . . . 2_766 ?
O24 P1 O25 Mo3 118.8(6) 2_766 . . 2_766 ?
O24 P1 O25 Mo3 -61.2(6) . . . 2_766 ?
O24 P1 O25 Mo6 -176.0(5) . . . 2_766 ?
O24 P1 O25 Mo6 4.0(5) 2_766 . . 2_766 ?
O24 P1 O26 Mo2 58.9(6) 2_766 . . . ?
O24 P1 O26 Mo2 -121.1(6) . . . . ?
O24 P1 O26 Mo3 113.1(6) . . . 2_766 ?
O24 P1 O26 Mo3 -66.9(6) 2_766 . . 2_766 ?
O24 P1 O27 Mo1 121.7(7) 2_766 . . . ?
O24 P1 O27 Mo1 -58.3(7) . . . . ?
O24 P1 O27 Mo2 -116.1(6) 2_766 . . . ?
O24 P1 O27 Mo2 63.9(6) . . . . ?
O24 P1 O27 Mo5 -176.8(5) . . . . ?
O24 P1 O27 Mo5 3.2(5) 2_766 . . . ?
O24 P1 O27 O25 118.9(5) 2_766 . . 2_766 ?
O24 P1 O27 O25 -61.1(5) . . . 2_766 ?
O25 Mo1 O4 Mo5 -40.0(6) 2_766 . . . ?
O25 Mo1 O14 Mo2 41.6(6) 2_766 . . . ?
O25 Mo3 O11 Mo4 38.4(7) 2_766 . . 2_766 ?
O25 Mo3 O15 Mo1 -4.3(5) 2_766 . . . ?
O25 Mo6 O12 Mo3 -6.4(5) 2_766 . . . ?
O25 Mo6 O5 Mo5 35.1(7) 2_766 . . 2_766 ?
O25 P1 O24 Mo4 -114.5(6) 2_766 . . . ?
O25 P1 O24 Mo4 65.5(6) . . . . ?
O25 P1 O24 Mo5 -54.6(6) . . . 2_766 ?
O25 P1 O24 Mo5 125.4(6) 2_766 . . 2_766 ?
O25 P1 O24 Mo6 4.2(5) 2_766 . . . ?
O25 P1 O24 Mo6 -175.8(5) . . . . ?
O25 P1 O24 O27 -58.0(5) . . . 2_766 ?
O25 P1 O24 O27 122.0(5) 2_766 . . 2_766 ?
O25 P1 O26 Mo2 122.8(6) . . . . ?
O25 P1 O26 Mo2 -57.2(6) 2_766 . . . ?
O25 P1 O26 Mo3 -3.0(5) . . . 2_766 ?
O25 P1 O26 Mo3 177.0(5) 2_766 . . 2_766 ?
O25 P1 O27 Mo1 -177.3(5) . . . . ?
O25 P1 O27 Mo1 2.7(5) 2_766 . . . ?
O25 P1 O27 Mo2 -55.0(7) . . . . ?
O25 P1 O27 Mo2 125.0(7) 2_766 . . . ?
O25 P1 O27 Mo5 -115.7(7) 2_766 . . . ?
O25 P1 O27 Mo5 64.3(7) . . . . ?
O25 P1 O27 O25 180.000(2) . . . 2_766 ?
O26 Mo2 O10 Mo5 36.3(5) . . . . ?
O26 Mo3 O11 Mo4 6.7(6) 2_766 . . 2_766 ?
O26 Mo3 O15 Mo1 -30.9(6) 2_766 . . . ?
O26 P1 O24 Mo4 3.1(5) . . . . ?
O26 P1 O24 Mo4 -176.9(5) 2_766 . . . ?
O26 P1 O24 Mo5 63.0(6) 2_766 . . 2_766 ?
O26 P1 O24 Mo5 -117.0(6) . . . 2_766 ?
O26 P1 O24 Mo6 121.8(6) . . . . ?
O26 P1 O24 Mo6 -58.2(6) 2_766 . . . ?
O26 P1 O24 O27 -120.3(5) . . . 2_766 ?
O26 P1 O24 O27 59.7(5) 2_766 . . 2_766 ?
O26 P1 O25 Mo1 -53.3(7) 2_766 . . 2_766 ?
O26 P1 O25 Mo1 126.7(7) . . . 2_766 ?
O26 P1 O25 Mo3 -177.2(5) 2_766 . . 2_766 ?
O26 P1 O25 Mo3 2.8(5) . . . 2_766 ?
O26 P1 O25 Mo6 68.1(6) 2_766 . . 2_766 ?
O26 P1 O25 Mo6 -111.9(6) . . . 2_766 ?
O26 P1 O27 Mo1 59.6(7) 2_766 . . . ?
O26 P1 O27 Mo1 -120.4(7) . . . . ?
O26 P1 O27 Mo2 1.8(5) . . . . ?
O26 P1 O27 Mo2 -178.2(5) 2_766 . . . ?
O26 P1 O27 Mo5 -58.9(6) 2_766 . . . ?
O26 P1 O27 Mo5 121.1(6) . . . . ?
O26 P1 O27 O25 -123.1(5) . . . 2_766 ?
O26 P1 O27 O25 56.9(5) 2_766 . . 2_766 ?
O27 Mo1 O4 Mo5 -8.9(5) . . . . ?
O27 Mo1 O14 Mo2 13.3(5) . . . . ?
O27 Mo2 O10 Mo5 6.9(5) . . . . ?
O27 Mo5 O4 Mo1 8.9(5) . . . . ?
O27 Mo5 O17 Mo4 -38.3(6) . . . 2_766 ?
O27 P1 O24 Mo4 -56.6(6) . . . . ?
O27 P1 O24 Mo4 123.4(6) 2_766 . . . ?
O27 P1 O24 Mo5 -176.7(5) . . . 2_766 ?
O27 P1 O24 Mo5 3.3(5) 2_766 . . 2_766 ?
O27 P1 O24 Mo6 62.1(6) . . . . ?
O27 P1 O24 Mo6 -117.9(6) 2_766 . . . ?
O27 P1 O24 O27 180.000(2) . . . 2_766 ?
O27 P1 O25 Mo1 2.8(5) 2_766 . . 2_766 ?
O27 P1 O25 Mo1 -177.2(5) . . . 2_766 ?
O27 P1 O25 Mo3 58.9(6) . . . 2_766 ?
O27 P1 O25 Mo3 -121.1(6) 2_766 . . 2_766 ?
O27 P1 O25 Mo6 -55.8(6) . . . 2_766 ?
O27 P1 O25 Mo6 124.2(6) 2_766 . . 2_766 ?
O27 P1 O26 Mo2 -1.9(5) . . . . ?
O27 P1 O26 Mo2 178.1(5) 2_766 . . . ?
O27 P1 O26 Mo3 -127.6(6) . . . 2_766 ?
O27 P1 O26 Mo3 52.4(6) 2_766 . . 2_766 ?

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

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2043829'
loop_
_audit_author_name
_audit_author_address
'qianqian Liu'
;Bohai University
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.10.28 svn.r5b043f8a for OlexSys, GUI svn.r6176)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Cu2 Mo12 N12 O44 P'
_chemical_formula_sum            'C24 H24 Cu2 Mo12 N12 O44 P'
_chemical_formula_weight         2493.88
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.5819(7)
_cell_length_b                   16.9947(7)
_cell_length_c                   13.2208(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.4080(10)
_cell_angle_gamma                90
_cell_volume                     3049.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2362
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.491
_diffrn_reflns_theta_min         1.768
_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 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3481
_reflns_number_total             4980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+13.1348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1082
_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
2. Others
 Fixed Sof: N3(0.5) H3A(0.5) O13(0.25) O14(0.25) O15(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) N16(0.5) H16(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C6A(H6AA,H6AB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), N3(H3A), N16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.500000 0.79023(3) 0.500000 0.04037(14) Uani 1 2 d S T P . .
Mo2 Mo 0.68875(3) 0.89590(2) 0.48037(4) 0.04213(12) Uani 1 1 d . . . . .
Mo3 Mo 0.68142(3) 0.89510(2) 0.74538(4) 0.04451(12) Uani 1 1 d . . . . .
Mo4 Mo 0.50672(5) 1.000000 0.23574(6) 0.0591(2) Uani 1 2 d S T P . .
Cu1 Cu 0.750000 0.750000 1.000000 0.0697(3) Uani 1 2 d S . P . .
P1 P 0.500000 1.000000 0.500000 0.0211(3) Uani 1 4 d S T P . .
O4 O 0.5937(3) 0.8131(3) 0.6580(4) 0.0790(14) Uani 1 1 d . . . . .
O6 O 0.7405(5) 1.000000 0.5080(5) 0.079(2) Uani 1 2 d S T P . .
O3 O 0.7772(3) 0.8471(3) 0.4741(4) 0.0724(12) Uani 1 1 d . . . . .
O2 O 0.7646(3) 0.8452(2) 0.8606(3) 0.0644(11) Uani 1 1 d . . . . .
O5 O 0.7331(3) 0.8909(3) 0.6450(3) 0.0677(12) Uani 1 1 d . . . . .
O1 O 0.7450(3) 0.6609(3) 0.9051(4) 0.0769(13) Uani 1 1 d . . . . .
O7 O 0.7295(5) 1.000000 0.7851(8) 0.093(3) Uani 1 2 d S T P . .
O8 O 0.5126(5) 1.000000 0.1149(5) 0.098(3) Uani 1 2 d S T P . .
N1 N 0.6075(3) 0.7461(3) 0.9029(4) 0.0578(12) Uani 1 1 d . . . . .
O9 O 0.6004(3) 0.8143(3) 0.4642(4) 0.0787(14) Uani 1 1 d . . . . .
O10 O 0.6052(4) 0.9242(3) 0.3262(4) 0.0918(17) Uani 1 1 d . . . . .
O11 O 0.500000 0.6930(3) 0.500000 0.083(2) Uani 1 2 d S T P . .
N2 N 0.4438(4) 0.7865(3) 0.8408(5) 0.0717(15) Uani 1 1 d . . . . .
C1 C 0.4756(4) 0.6800(4) 0.7456(6) 0.0688(17) Uani 1 1 d . . . . .
H1 H 0.451623 0.641738 0.687805 0.083 Uiso 1 1 calc R U . . .
O12 O 0.5888(4) 0.9227(3) 0.7940(6) 0.104(2) Uani 1 1 d . . . . .
C2 C 0.5758(4) 0.6891(3) 0.8219(5) 0.0600(15) Uani 1 1 d . . . . .
C3 C 0.4141(4) 0.7306(4) 0.7605(6) 0.0708(19) Uani 1 1 d . . . . .
H3 H 0.346711 0.725450 0.710679 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5420(4) 0.7922(4) 0.9093(5) 0.0673(18) Uani 1 1 d . . . . .
H4 H 0.565619 0.831531 0.965394 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6583(4) 0.6427(4) 0.8282(7) 0.0714(18) Uani 1 1 d . . . . .
N3 N 0.6499(15) 0.5813(17) 0.7823(13) 0.078(6) Uani 0.5 1 d . . P A 1
H3A H 0.591679 0.566691 0.731182 0.094 Uiso 0.5 1 calc R U P A 1
O13 O 0.5667(5) 1.000000 0.6361(6) 0.0264(15) Uani 0.5 2 d S T P . .
O14 O 0.5720(5) 1.000000 0.4519(6) 0.0276(15) Uani 0.5 2 d S T P . .
O15 O 0.5613(4) 1.0735(3) 0.5361(4) 0.0282(11) Uani 0.5 1 d . . P . .
C6 C 0.7363(11) 0.5259(8) 0.8081(16) 0.085(5) Uani 0.5 1 d . . P A 1
H6A H 0.758553 0.541016 0.754055 0.102 Uiso 0.5 1 calc R U P A 1
H6B H 0.788573 0.541010 0.884494 0.102 Uiso 0.5 1 calc R U P A 1
C6A C 0.7083(13) 0.5421(12) 0.7266(19) 0.108(7) Uani 0.5 1 d . . P A 2
H6AA H 0.770802 0.558606 0.791284 0.129 Uiso 0.5 1 calc R U P A 2
H6AB H 0.708352 0.558603 0.656438 0.129 Uiso 0.5 1 calc R U P A 2
N16 N 0.6346(17) 0.5859(15) 0.7331(13) 0.076(5) Uani 0.5 1 d . . P A 2
H16 H 0.574152 0.579475 0.680498 0.091 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 1.910(4) . ?
Mo1 O4 1.910(4) 2_656 ?
Mo1 O9 1.888(4) . ?
Mo1 O9 1.888(4) 2_656 ?
Mo1 O11 1.652(5) . ?
Mo1 O15 2.461(5) 5_676 ?
Mo1 O15 2.461(5) 6_575 ?
Mo2 O6 1.904(3) . ?
Mo2 O3 1.645(3) . ?
Mo2 O5 1.936(4) . ?
Mo2 O9 1.891(4) . ?
Mo2 O10 1.864(4) . ?
Mo2 O14 2.431(5) . ?
Mo2 O15 2.488(5) 6_575 ?
Mo3 O4 1.896(4) . ?
Mo3 O2 1.668(3) . ?
Mo3 O5 1.861(4) . ?
Mo3 O7 1.905(3) . ?
Mo3 O12 1.904(4) . ?
Mo3 O13 2.434(5) . ?
Mo4 O8 1.644(5) . ?
Mo4 O10 1.909(5) 6_575 ?
Mo4 O10 1.909(5) . ?
Mo4 O12 1.876(5) 5_676 ?
Mo4 O12 1.876(5) 2_656 ?
Mo4 O13 2.466(7) 5_676 ?
Mo4 O14 2.519(7) . ?
Cu1 O2 2.545(4) . ?
Cu1 O1 1.943(5) . ?
Cu1 O1 1.943(5) 7_667 ?
Cu1 N1 1.944(4) 7_667 ?
Cu1 N1 1.945(4) . ?
P1 O13 1.575(7) . ?
P1 O13 1.575(7) 5_676 ?
P1 O14 1.538(7) 5_676 ?
P1 O14 1.538(7) . ?
P1 O15 1.502(5) 6_575 ?
P1 O15 1.502(5) 5_676 ?
P1 O15 1.502(5) 2_656 ?
P1 O15 1.502(5) . ?
O1 C7 1.267(7) . ?
N1 C2 1.344(8) . ?
N1 C4 1.322(8) . ?
N2 C3 1.326(9) . ?
N2 C4 1.345(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(7) . ?
C1 C3 1.373(9) . ?
C2 C7 1.475(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 N3 1.18(3) . ?
C7 N16 1.48(2) . ?
N3 H3A 0.8600 . ?
N3 C6 1.54(3) . ?
C6 C6 0.88(3) 6_565 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6A C6A 1.43(4) 6_565 ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A N16 1.41(3) . ?
N16 H16 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O4 156.5(3) 2_656 . ?
O4 Mo1 O15 92.1(2) . 5_676 ?
O4 Mo1 O15 65.22(18) 2_656 5_676 ?
O4 Mo1 O15 92.1(2) 2_656 6_575 ?
O4 Mo1 O15 65.22(19) . 6_575 ?
O9 Mo1 O4 87.9(2) 2_656 . ?
O9 Mo1 O4 87.93(19) . 2_656 ?
O9 Mo1 O4 87.01(17) 2_656 2_656 ?
O9 Mo1 O4 87.01(17) . . ?
O9 Mo1 O9 155.0(3) . 2_656 ?
O9 Mo1 O15 92.2(2) 2_656 6_575 ?
O9 Mo1 O15 63.5(2) 2_656 5_676 ?
O9 Mo1 O15 92.2(2) . 5_676 ?
O9 Mo1 O15 63.5(2) . 6_575 ?
O11 Mo1 O4 101.75(15) . . ?
O11 Mo1 O4 101.75(16) . 2_656 ?
O11 Mo1 O9 102.53(16) . 2_656 ?
O11 Mo1 O9 102.52(16) . . ?
O11 Mo1 O15 160.22(12) . 6_575 ?
O11 Mo1 O15 160.22(12) . 5_676 ?
O15 Mo1 O15 39.6(2) 5_676 6_575 ?
O6 Mo2 O5 86.6(2) . . ?
O6 Mo2 O14 64.4(3) . . ?
O6 Mo2 O15 94.2(3) . 6_575 ?
O3 Mo2 O6 101.0(3) . . ?
O3 Mo2 O5 100.9(2) . . ?
O3 Mo2 O9 101.9(2) . . ?
O3 Mo2 O10 103.1(2) . . ?
O3 Mo2 O14 160.2(2) . . ?
O3 Mo2 O15 158.5(2) . 6_575 ?
O5 Mo2 O14 91.9(2) . . ?
O5 Mo2 O15 64.67(17) . 6_575 ?
O9 Mo2 O6 156.9(3) . . ?
O9 Mo2 O5 86.15(17) . . ?
O9 Mo2 O14 93.9(2) . . ?
O9 Mo2 O15 62.87(19) . 6_575 ?
O10 Mo2 O6 88.5(2) . . ?
O10 Mo2 O5 155.9(2) . . ?
O10 Mo2 O9 89.2(2) . . ?
O10 Mo2 O14 64.9(2) . . ?
O10 Mo2 O15 92.3(2) . 6_575 ?
O14 Mo2 O15 41.30(19) . 6_575 ?
O4 Mo3 O7 157.5(3) . . ?
O4 Mo3 O12 87.0(2) . . ?
O4 Mo3 O13 94.4(2) . . ?
O2 Mo3 O4 100.8(2) . . ?
O2 Mo3 O5 102.5(2) . . ?
O2 Mo3 O7 101.6(3) . . ?
O2 Mo3 O12 101.3(2) . . ?
O2 Mo3 O13 158.4(2) . . ?
O5 Mo3 O4 88.42(17) . . ?
O5 Mo3 O7 89.0(2) . . ?
O5 Mo3 O12 156.2(2) . . ?
O5 Mo3 O13 93.1(2) . . ?
O7 Mo3 O13 63.4(3) . . ?
O12 Mo3 O7 86.4(2) . . ?
O12 Mo3 O13 64.1(2) . . ?
O8 Mo4 O10 101.4(2) . . ?
O8 Mo4 O10 101.4(2) . 6_575 ?
O8 Mo4 O12 102.3(2) . 5_676 ?
O8 Mo4 O12 102.3(2) . 2_656 ?
O8 Mo4 O13 158.9(3) . 5_676 ?
O8 Mo4 O14 156.6(3) . . ?
O10 Mo4 O10 85.0(3) . 6_575 ?
O10 Mo4 O13 94.1(2) . 5_676 ?
O10 Mo4 O13 94.1(2) 6_575 5_676 ?
O10 Mo4 O14 62.41(18) 6_575 . ?
O10 Mo4 O14 62.41(18) . . ?
O12 Mo4 O10 88.2(2) 2_656 . ?
O12 Mo4 O10 156.2(3) 2_656 6_575 ?
O12 Mo4 O10 156.2(3) 5_676 . ?
O12 Mo4 O10 88.3(2) 5_676 6_575 ?
O12 Mo4 O12 88.9(3) 2_656 5_676 ?
O12 Mo4 O13 63.7(2) 5_676 5_676 ?
O12 Mo4 O13 63.7(2) 2_656 5_676 ?
O12 Mo4 O14 94.3(2) 5_676 . ?
O12 Mo4 O14 94.3(2) 2_656 . ?
O13 Mo4 O14 44.4(2) 5_676 . ?
O1 Cu1 O2 89.03(17) 7_667 . ?
O1 Cu1 O2 90.97(17) . . ?
O1 Cu1 O1 180.0 7_667 . ?
O1 Cu1 N1 82.9(2) 7_667 7_667 ?
O1 Cu1 N1 82.9(2) . . ?
O1 Cu1 N1 97.1(2) . 7_667 ?
O1 Cu1 N1 97.1(2) 7_667 . ?
N1 Cu1 O2 88.69(14) 7_667 . ?
N1 Cu1 O2 91.31(14) . . ?
N1 Cu1 N1 180.0 7_667 . ?
O13 P1 O13 180.0(5) 5_676 . ?
O14 P1 O13 105.5(4) 5_676 5_676 ?
O14 P1 O13 74.5(4) . 5_676 ?
O14 P1 O13 105.5(4) . . ?
O14 P1 O13 74.5(4) 5_676 . ?
O14 P1 O14 180.0 5_676 . ?
O15 P1 O13 108.9(2) 6_575 5_676 ?
O15 P1 O13 108.9(2) 5_676 . ?
O15 P1 O13 108.9(2) 2_656 . ?
O15 P1 O13 71.1(2) 6_575 . ?
O15 P1 O13 71.1(2) 2_656 5_676 ?
O15 P1 O13 71.1(2) . . ?
O15 P1 O13 71.1(2) 5_676 5_676 ?
O15 P1 O13 108.9(2) . 5_676 ?
O15 P1 O14 110.4(2) . 5_676 ?
O15 P1 O14 69.6(2) . . ?
O15 P1 O14 69.6(2) 6_575 . ?
O15 P1 O14 69.6(2) 2_656 5_676 ?
O15 P1 O14 110.4(2) 2_656 . ?
O15 P1 O14 110.4(2) 6_575 5_676 ?
O15 P1 O14 69.6(2) 5_676 5_676 ?
O15 P1 O14 110.4(2) 5_676 . ?
O15 P1 O15 180.0 . 5_676 ?
O15 P1 O15 180.0 2_656 6_575 ?
O15 P1 O15 67.4(4) . 2_656 ?
O15 P1 O15 112.6(4) 2_656 5_676 ?
O15 P1 O15 67.4(4) 6_575 5_676 ?
O15 P1 O15 112.6(4) . 6_575 ?
Mo3 O4 Mo1 138.7(3) . . ?
Mo2 O6 Mo2 136.6(4) . 6_575 ?
Mo3 O2 Cu1 132.7(2) . . ?
Mo3 O5 Mo2 139.4(2) . . ?
C7 O1 Cu1 113.4(5) . . ?
Mo3 O7 Mo3 138.7(5) . 6_575 ?
C2 N1 Cu1 113.9(4) . . ?
C4 N1 Cu1 127.2(4) . . ?
C4 N1 C2 119.0(5) . . ?
Mo1 O9 Mo2 141.0(3) . . ?
Mo2 O10 Mo4 140.7(3) . . ?
C3 N2 C4 115.1(6) . . ?
C2 C1 H1 121.9 . . ?
C3 C1 H1 121.9 . . ?
C3 C1 C2 116.1(6) . . ?
Mo4 O12 Mo3 139.1(3) 5_676 . ?
N1 C2 C1 120.1(6) . . ?
N1 C2 C7 111.7(5) . . ?
C1 C2 C7 128.2(6) . . ?
N2 C3 C1 124.7(6) . . ?
N2 C3 H3 117.6 . . ?
C1 C3 H3 117.6 . . ?
N1 C4 N2 125.0(7) . . ?
N1 C4 H4 117.5 . . ?
N2 C4 H4 117.5 . . ?
O1 C7 C2 118.1(7) . . ?
O1 C7 N16 124.3(12) . . ?
C2 C7 N16 117.0(11) . . ?
N3 C7 O1 115.7(12) . . ?
N3 C7 C2 124.7(12) . . ?
C7 N3 H3A 117.9 . . ?
C7 N3 C6 124.2(15) . . ?
C6 N3 H3A 117.9 . . ?
Mo3 O13 Mo3 94.2(2) . 6_575 ?
Mo3 O13 Mo4 92.6(2) 6_575 5_676 ?
Mo3 O13 Mo4 92.6(2) . 5_676 ?
P1 O13 Mo3 123.9(2) . 6_575 ?
P1 O13 Mo3 123.9(2) . . ?
P1 O13 Mo4 121.1(4) . 5_676 ?
Mo2 O14 Mo2 93.4(3) . 6_575 ?
Mo2 O14 Mo4 91.8(2) . . ?
Mo2 O14 Mo4 91.8(2) 6_575 . ?
P1 O14 Mo2 125.3(2) . 6_575 ?
P1 O14 Mo2 125.3(2) . . ?
P1 O14 Mo4 119.9(4) . . ?
Mo1 O15 Mo2 92.09(17) 5_676 6_575 ?
P1 O15 Mo1 126.5(3) . 5_676 ?
P1 O15 Mo2 123.7(3) . 6_575 ?
N3 C6 H6A 105.4 . . ?
N3 C6 H6B 105.4 . . ?
C6 C6 N3 127.8(11) 6_565 . ?
C6 C6 H6A 105.4 6_565 . ?
C6 C6 H6B 105.4 6_565 . ?
H6A C6 H6B 106.0 . . ?
C6A C6A H6AA 106.8 6_565 . ?
C6A C6A H6AB 106.8 6_565 . ?
H6AA C6A H6AB 106.7 . . ?
N16 C6A C6A 122.0(12) . 6_565 ?
N16 C6A H6AA 106.8 . . ?
N16 C6A H6AB 106.8 . . ?
C7 N16 H16 119.1 . . ?
C6A N16 C7 121.8(17) . . ?
C6A N16 H16 119.1 . . ?

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 C7 C2 -0.6(7) . . . . ?
Cu1 O1 C7 N3 -167.2(13) . . . . ?
Cu1 O1 C7 N16 170.0(11) . . . . ?
Cu1 N1 C2 C1 -179.4(4) . . . . ?
Cu1 N1 C2 C7 0.7(6) . . . . ?
Cu1 N1 C4 N2 -179.1(4) . . . . ?
O4 Mo1 O9 Mo2 101.5(4) 2_656 . . . ?
O4 Mo1 O9 Mo2 -55.5(4) . . . . ?
O4 Mo3 O2 Cu1 -51.7(3) . . . . ?
O4 Mo3 O5 Mo2 53.7(4) . . . . ?
O6 Mo2 O9 Mo1 -16.8(8) . . . . ?
O6 Mo2 O10 Mo4 -56.2(5) . . . . ?
O3 Mo2 O9 Mo1 155.7(4) . . . . ?
O3 Mo2 O10 Mo4 -157.2(5) . . . . ?
O2 Mo3 O4 Mo1 -155.1(4) . . . . ?
O2 Mo3 O5 Mo2 154.4(4) . . . . ?
O5 Mo2 O9 Mo1 55.3(4) . . . . ?
O5 Mo2 O10 Mo4 22.0(9) . . . . ?
O5 Mo3 O4 Mo1 -52.6(4) . . . . ?
O5 Mo3 O2 Cu1 -142.5(3) . . . . ?
O1 C7 N3 C6 -2(3) . . . . ?
O1 C7 N16 C6A 5(2) . . . . ?
O7 Mo3 O4 Mo1 31.0(8) . . . . ?
O7 Mo3 O2 Cu1 125.9(3) . . . . ?
O7 Mo3 O5 Mo2 -103.9(4) . . . . ?
N1 C2 C7 O1 -0.1(8) . . . . ?
N1 C2 C7 N3 165.2(14) . . . . ?
N1 C2 C7 N16 -171.4(11) . . . . ?
O9 Mo1 O9 Mo2 23.1(4) 2_656 . . . ?
O9 Mo2 O10 Mo4 100.7(5) . . . . ?
O10 Mo2 O9 Mo1 -101.1(4) . . . . ?
O11 Mo1 O9 Mo2 -156.9(4) . . . . ?
C1 C2 C7 O1 -179.9(6) . . . . ?
C1 C2 C7 N3 -14.6(16) . . . . ?
C1 C2 C7 N16 8.8(13) . . . . ?
O12 Mo3 O4 Mo1 104.0(4) . . . . ?
O12 Mo3 O2 Cu1 37.3(3) . . . . ?
O12 Mo3 O5 Mo2 -25.1(7) . . . . ?
C2 N1 C4 N2 0.7(8) . . . . ?
C2 C1 C3 N2 0.3(9) . . . . ?
C2 C7 N3 C6 -167.4(14) . . . . ?
C2 C7 N16 C6A 176.1(15) . . . . ?
C3 N2 C4 N1 -1.5(8) . . . . ?
C3 C1 C2 N1 -1.2(8) . . . . ?
C3 C1 C2 C7 178.7(6) . . . . ?
C4 N1 C2 C1 0.7(7) . . . . ?
C4 N1 C2 C7 -179.1(5) . . . . ?
C4 N2 C3 C1 1.0(9) . . . . ?
C7 N3 C6 C6 145.5(16) . . . 6_565 ?
O13 Mo3 O4 Mo1 40.4(4) . . . . ?
O13 Mo3 O2 Cu1 82.2(6) . . . . ?
O13 Mo3 O5 Mo2 -40.6(4) . . . . ?
O13 P1 O14 Mo2 -116.8(4) 5_676 . . . ?
O13 P1 O14 Mo2 -63.2(4) . . . 6_575 ?
O13 P1 O14 Mo2 63.2(4) . . . . ?
O13 P1 O14 Mo2 116.8(4) 5_676 . . 6_575 ?
O13 P1 O14 Mo4 0.000(1) 5_676 . . . ?
O13 P1 O14 Mo4 180.000(0) . . . . ?
O13 P1 O15 Mo1 -120.8(4) . . . 5_676 ?
O13 P1 O15 Mo1 59.2(4) 5_676 . . 5_676 ?
O13 P1 O15 Mo2 115.8(4) . . . 6_575 ?
O13 P1 O15 Mo2 -64.2(4) 5_676 . . 6_575 ?
O14 Mo2 O9 Mo1 -36.3(4) . . . . ?
O14 Mo2 O10 Mo4 6.1(4) . . . . ?
O14 P1 O13 Mo3 118.0(3) 5_676 . . . ?
O14 P1 O13 Mo3 -62.0(3) . . . . ?
O14 P1 O13 Mo3 -118.0(3) 5_676 . . 6_575 ?
O14 P1 O13 Mo3 62.0(3) . . . 6_575 ?
O14 P1 O13 Mo4 180.000(0) . . . 5_676 ?
O14 P1 O13 Mo4 0.000(0) 5_676 . . 5_676 ?
O14 P1 O15 Mo1 -56.1(4) 5_676 . . 5_676 ?
O14 P1 O15 Mo1 123.9(4) . . . 5_676 ?
O14 P1 O15 Mo2 0.5(3) . . . 6_575 ?
O14 P1 O15 Mo2 -179.5(3) 5_676 . . 6_575 ?
O15 Mo1 O9 Mo2 36.4(4) 5_676 . . . ?
O15 Mo1 O9 Mo2 8.2(4) 6_575 . . . ?
O15 Mo2 O9 Mo1 -8.1(4) 6_575 . . . ?
O15 Mo2 O10 Mo4 37.9(5) 6_575 . . . ?
O15 P1 O13 Mo3 123.6(5) 6_575 . . 6_575 ?
O15 P1 O13 Mo3 -123.6(5) . . . . ?
O15 P1 O13 Mo3 179.6(3) 2_656 . . . ?
O15 P1 O13 Mo3 -179.6(3) 5_676 . . 6_575 ?
O15 P1 O13 Mo3 -0.4(3) 6_575 . . . ?
O15 P1 O13 Mo3 -56.4(5) 2_656 . . 6_575 ?
O15 P1 O13 Mo3 56.4(5) 5_676 . . . ?
O15 P1 O13 Mo3 0.4(3) . . . 6_575 ?
O15 P1 O13 Mo4 61.6(2) 2_656 . . 5_676 ?
O15 P1 O13 Mo4 -118.4(2) 6_575 . . 5_676 ?
O15 P1 O13 Mo4 -61.6(2) 5_676 . . 5_676 ?
O15 P1 O13 Mo4 118.4(2) . . . 5_676 ?
O15 P1 O14 Mo2 -179.4(3) 2_656 . . . ?
O15 P1 O14 Mo2 125.7(5) . . . . ?
O15 P1 O14 Mo2 -54.3(5) 5_676 . . . ?
O15 P1 O14 Mo2 -0.6(3) . . . 6_575 ?
O15 P1 O14 Mo2 0.6(3) 6_575 . . . ?
O15 P1 O14 Mo2 54.3(5) 2_656 . . 6_575 ?
O15 P1 O14 Mo2 -125.7(5) 6_575 . . 6_575 ?
O15 P1 O14 Mo2 179.4(3) 5_676 . . 6_575 ?
O15 P1 O14 Mo4 62.6(2) 5_676 . . . ?
O15 P1 O14 Mo4 -62.6(2) 2_656 . . . ?
O15 P1 O14 Mo4 -117.4(2) . . . . ?
O15 P1 O14 Mo4 117.4(2) 6_575 . . . ?
O15 P1 O15 Mo1 180.000(0) 6_575 . . 5_676 ?
O15 P1 O15 Mo1 0.000(0) 2_656 . . 5_676 ?
O15 P1 O15 Mo2 -123.3(5) 2_656 . . 6_575 ?
O15 P1 O15 Mo2 56.7(5) 6_575 . . 6_575 ?
C6A C6A N16 C7 121.2(16) 6_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
