# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_55
_database_code_depnum_ccdc_archive 'CCDC 2121738'
loop_
_audit_author_name
_audit_author_address
'Sun Jing-Wen'
;Qiqihar Medical Univeristy
China
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 Cu2 Mo12 N12 O44 P'
_chemical_formula_sum            'C24 H12 Cu2 Mo12 N12 O44 P'
_chemical_formula_weight         2481.81

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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.260(5)
_cell_length_b                   11.656(5)
_cell_length_c                   12.787(5)
_cell_angle_alpha                79.302(5)
_cell_angle_beta                 84.606(5)
_cell_angle_gamma                68.048(5)
_cell_volume                     1528.960
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1400
_cell_measurement_theta_min      4.569
_cell_measurement_theta_max      44.864

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1169.0
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_process_details   adabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7451
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5388
_reflns_number_gt                2831
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1711P)²+7.0309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5388
_refine_ls_number_parameters     430
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2982
_refine_ls_wR_factor_gt          0.2423
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.69203(13) 0.04192(15) 0.42368(15) 0.0594(5) Uani 1 1 d . . .
Mo3 Mo 0.80323(15) -0.12760(16) 0.67847(15) 0.0663(6) Uani 1 1 d . . .
Mo4 Mo 0.93717(15) -0.25960(16) 0.44402(15) 0.0631(6) Uani 1 1 d . . .
Mo6 Mo 0.75250(16) 0.29632(16) 0.48940(18) 0.0762(7) Uani 1 1 d . . .
Mo1 Mo 0.88391(17) 0.17939(19) 0.25146(16) 0.0771(7) Uani 1 1 d . . .
Mo5 Mo 0.8776(2) 0.1234(2) 0.73702(17) 0.0829(7) Uani 1 1 d . . .
Cu1 Cu 0.6064(2) 0.6727(2) 0.48977(17) 0.0692(8) Uani 1 1 d . . .
P1 P 1.0000 0.0000 0.5000 0.0344(13) Uani 1 2 d S . .
O11 O 0.8747(19) 0.093(2) 0.4427(17) 0.124(7) Uani 1 1 d . . .
O13 O 0.8152(15) 0.1816(14) 0.8482(12) 0.087(5) Uani 1 1 d . . .
O14 O 0.9007(19) -0.0557(17) 0.5052(17) 0.121(7) Uani 1 1 d . . .
O1 O 0.9627(18) -0.045(2) 0.6230(19) 0.125(7) Uani 1 1 d . . .
O2 O 1.0519(17) -0.1242(18) 0.4537(18) 0.120(6) Uani 1 1 d . . .
O6 O 0.9653(14) -0.2033(15) 0.7465(18) 0.117(7) Uani 1 1 d . . .
C7 C 0.5544(17) 0.6156(19) 0.7135(12) 0.058(5) Uani 1 1 d . . .
H7 H 0.4667 0.6596 0.7077 0.070 Uiso 1 1 calc R . .
N5 N 0.6079(13) 0.5514(14) 0.7989(10) 0.054(4) Uani 1 1 d . . .
O16 O 0.9039(17) -0.3771(13) 0.4182(15) 0.103(6) Uani 1 1 d . . .
C10 C 0.5900(18) 0.406(2) 0.9553(15) 0.074(6) Uani 1 1 d . . .
H10 H 0.6514 0.3411 0.9248 0.088 Uiso 1 1 calc R . .
C9 C 0.5551(17) 0.5252(19) 0.9052(13) 0.057(5) Uani 1 1 d . . .
O4 O 0.6610(17) 0.1988(14) 0.4708(11) 0.090(5) Uani 1 1 d . . .
C11 C 0.467(2) 0.6197(18) 0.9474(14) 0.067(6) Uani 1 1 d . . .
C8 C 0.7477(17) 0.5444(15) 0.6804(14) 0.050(4) Uani 1 1 d . . .
H8 H 0.8261 0.5273 0.6437 0.060 Uiso 1 1 calc R . .
O9 O 1.1019(13) -0.3375(17) 0.4962(13) 0.100(6) Uani 1 1 d . . .
N2 N 0.6372(14) 0.6129(13) 0.6343(11) 0.056(4) Uani 1 1 d . . .
O10 O 1.0101(13) -0.2025(18) 0.3124(12) 0.104(6) Uani 1 1 d . . .
O8 O 0.9830(15) 0.0232(18) 0.2115(18) 0.125(7) Uani 1 1 d . . .
O7 O 0.7849(15) 0.0145(15) 0.7379(18) 0.117(7) Uani 1 1 d . . .
O3 O 0.8059(17) 0.2966(15) 0.3430(13) 0.102(5) Uani 1 1 d . . .
O17 O 0.8691(14) -0.2481(12) 0.5827(11) 0.083(5) Uani 1 1 d . . .
O5 O 0.7550(17) 0.1115(14) 0.2957(12) 0.094(5) Uani 1 1 d . . .
O12 O 0.7600(13) 0.2370(18) 0.6337(13) 0.102(6) Uani 1 1 d . . .
N6 N 0.7372(15) 0.5021(14) 0.7828(11) 0.061(4) Uani 1 1 d . . .
O23 O 0.6924(14) -0.0234(14) 0.5715(11) 0.084(5) Uani 1 1 d . . .
O21 O 0.8314(15) 0.2617(17) 0.1353(12) 0.104(6) Uani 1 1 d . . .
O19 O 0.7838(13) -0.1204(13) 0.3951(11) 0.088(5) Uani 1 1 d . . .
O22 O 0.7137(13) -0.1898(13) 0.7591(12) 0.083(5) Uani 1 1 d . . .
O20 O 0.5470(12) 0.0667(17) 0.3897(14) 0.100(5) Uani 1 1 d . . .
O18 O 0.6374(13) 0.4375(14) 0.4794(16) 0.106(6) Uani 1 1 d . . .
C6 C 0.7676(16) 0.9100(16) 0.0997(13) 0.050(4) Uani 1 1 d U . .
N1 N 0.5907(15) 0.7177(15) 0.3430(11) 0.067(5) Uani 1 1 d . . .
N3 N 0.5567(17) 0.8193(17) 0.1830(12) 0.073(5) Uani 1 1 d . . .
C1 C 0.5441(19) 0.835(2) 0.2835(14) 0.069(6) Uani 1 1 d . . .
H1 H 0.5101 0.9104 0.3091 0.082 Uiso 1 1 calc R . .
C3 C 0.524(2) 0.915(2) 0.0907(14) 0.074(6) Uani 1 1 d . . .
C5 C 0.402(2) 0.955(2) 0.0505(18) 0.094(8) Uani 1 1 d . . .
H5 H 0.3429 0.9192 0.0815 0.113 Uiso 1 1 calc R . .
C4 C 0.627(3) 0.952(3) 0.037(2) 0.103(8) Uani 1 1 d . . .
N4 N 0.610(5) 0.700(3) 0.1720(17) 0.21(2) Uani 1 1 d . . .
C2 C 0.639(5) 0.639(3) 0.274(2) 0.18(2) Uani 1 1 d . . .
H2 H 0.6870 0.5543 0.2923 0.220 Uiso 1 1 calc R . .
C12 C 0.4405(10) 0.7728(10) 0.8927(8) 0.011(2) Uani 1 1 d U . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mo2 O20 1.635(13) . ?
Mo2 O19 1.873(14) . ?
Mo2 O5 1.886(13) . ?
Mo2 O23 1.902(13) . ?
Mo2 O4 1.929(15) . ?
Mo2 O11 2.39(2) . ?
Mo2 O14 2.43(2) . ?
Mo3 O22 1.636(11) . ?
Mo3 O23 1.864(14) . ?
Mo3 O7 1.883(18) . ?
Mo3 O6 1.917(16) . ?
Mo3 O17 1.927(15) . ?
Mo3 O1 2.33(2) . ?
Mo4 O16 1.644(15) . ?
Mo4 O9 1.860(14) . ?
Mo4 O17 1.872(14) . ?
Mo4 O10 1.919(14) . ?
Mo4 O19 1.933(13) . ?
Mo4 O2 2.41(2) . ?
Mo4 O14 2.52(2) . ?
Mo6 O18 1.662(12) . ?
Mo6 O12 1.844(17) . ?
Mo6 O4 1.852(16) . ?
Mo6 O9 1.905(15) 2_756 ?
Mo6 O3 1.912(16) . ?
Mo6 O11 2.41(2) . ?
Mo6 O2 2.421(18) 2_756 ?
Mo1 O21 1.639(13) . ?
Mo1 O6 1.824(16) 2_756 ?
Mo1 O3 1.873(17) . ?
Mo1 O8 1.882(17) . ?
Mo1 O5 1.895(15) . ?
Mo1 O1 2.36(2) 2_756 ?
Mo1 O11 2.47(2) . ?
Mo5 O13 1.670(14) . ?
Mo5 O10 1.832(15) 2_756 ?
Mo5 O8 1.894(17) 2_756 ?
Mo5 O12 1.903(17) . ?
Mo5 O7 1.918(18) . ?
Mo5 O2 2.49(2) 2_756 ?
Mo5 O1 2.51(2) . ?
Cu1 N1 1.859(14) . ?
Cu1 N2 1.867(14) . ?
P1 O14 1.48(2) . ?
P1 O14 1.48(2) 2_756 ?
P1 O2 1.55(2) 2_756 ?
P1 O2 1.55(2) . ?
P1 O11 1.57(2) . ?
P1 O11 1.57(2) 2_756 ?
P1 O1 1.63(2) . ?
P1 O1 1.63(2) 2_756 ?
O11 O14 1.69(3) . ?
O11 O2 1.79(3) 2_756 ?
O14 O2 1.71(3) . ?
O14 O1 1.76(3) . ?
O1 Mo1 2.36(2) 2_756 ?
O2 O11 1.79(3) 2_756 ?
O2 Mo6 2.421(18) 2_756 ?
O2 Mo5 2.49(2) 2_756 ?
O6 Mo1 1.824(16) 2_756 ?
C7 N5 1.26(2) . ?
C7 N2 1.31(2) . ?
N5 N6 1.361(19) . ?
N5 C9 1.46(2) . ?
C10 C9 1.35(3) . ?
C10 C11 1.38(2) 2_667 ?
C9 C11 1.34(3) . ?
C11 C10 1.38(2) 2_667 ?
C11 C12 1.72(2) . ?
C8 N6 1.32(2) . ?
C8 N2 1.32(2) . ?
O9 Mo6 1.905(15) 2_756 ?
O10 Mo5 1.832(15) 2_756 ?
O8 Mo5 1.894(17) 2_756 ?
C6 C4 1.70(3) . ?
N1 C2 1.32(3) . ?
N1 C1 1.37(2) . ?
N3 C1 1.32(2) . ?
N3 N4 1.32(3) . ?
N3 C3 1.44(2) . ?
C3 C5 1.39(3) . ?
C3 C4 1.45(3) . ?
C5 C4 1.38(3) 2_675 ?
C4 C5 1.38(3) 2_675 ?
N4 C2 1.37(3) . ?

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
O20 Mo2 O19 102.5(8) . . ?
O20 Mo2 O5 100.5(9) . . ?
O19 Mo2 O5 90.9(6) . . ?
O20 Mo2 O23 103.2(8) . . ?
O19 Mo2 O23 89.5(6) . . ?
O5 Mo2 O23 155.6(8) . . ?
O20 Mo2 O4 99.3(8) . . ?
O19 Mo2 O4 158.2(8) . . ?
O5 Mo2 O4 85.9(6) . . ?
O23 Mo2 O4 84.7(6) . . ?
O20 Mo2 O11 156.9(8) . . ?
O19 Mo2 O11 96.2(7) . . ?
O5 Mo2 O11 65.3(7) . . ?
O23 Mo2 O11 90.3(7) . . ?
O4 Mo2 O11 62.9(7) . . ?
O20 Mo2 O14 161.7(8) . . ?
O19 Mo2 O14 66.3(7) . . ?
O5 Mo2 O14 94.3(7) . . ?
O23 Mo2 O14 63.7(6) . . ?
O4 Mo2 O14 92.3(7) . . ?
O11 Mo2 O14 41.1(7) . . ?
O22 Mo3 O23 103.8(7) . . ?
O22 Mo3 O7 102.3(9) . . ?
O23 Mo3 O7 89.2(8) . . ?
O22 Mo3 O6 102.1(9) . . ?
O23 Mo3 O6 154.1(8) . . ?
O7 Mo3 O6 85.6(7) . . ?
O22 Mo3 O17 100.6(7) . . ?
O23 Mo3 O17 87.4(6) . . ?
O7 Mo3 O17 157.0(8) . . ?
O6 Mo3 O17 87.7(7) . . ?
O22 Mo3 O1 159.0(8) . . ?
O23 Mo3 O1 93.8(7) . . ?
O7 Mo3 O1 66.1(8) . . ?
O6 Mo3 O1 61.0(8) . . ?
O17 Mo3 O1 91.5(7) . . ?
O16 Mo4 O9 103.1(8) . . ?
O16 Mo4 O17 101.4(9) . . ?
O9 Mo4 O17 90.5(7) . . ?
O16 Mo4 O10 103.9(9) . . ?
O9 Mo4 O10 88.3(6) . . ?
O17 Mo4 O10 154.3(8) . . ?
O16 Mo4 O19 100.4(8) . . ?
O9 Mo4 O19 156.3(8) . . ?
O17 Mo4 O19 87.5(6) . . ?
O10 Mo4 O19 83.4(6) . . ?
O16 Mo4 O2 161.0(8) . . ?
O9 Mo4 O2 63.8(7) . . ?
O17 Mo4 O2 92.8(8) . . ?
O10 Mo4 O2 63.8(8) . . ?
O19 Mo4 O2 92.8(7) . . ?
O16 Mo4 O14 158.3(8) . . ?
O9 Mo4 O14 94.1(8) . . ?
O17 Mo4 O14 64.9(6) . . ?
O10 Mo4 O14 89.6(8) . . ?
O19 Mo4 O14 63.8(7) . . ?
O2 Mo4 O14 40.7(6) . . ?
O18 Mo6 O12 104.0(9) . . ?
O18 Mo6 O4 101.1(8) . . ?
O12 Mo6 O4 90.8(7) . . ?
O18 Mo6 O9 100.6(8) . 2_756 ?
O12 Mo6 O9 87.3(7) . 2_756 ?
O4 Mo6 O9 158.1(8) . 2_756 ?
O18 Mo6 O3 99.4(9) . . ?
O12 Mo6 O3 156.4(8) . . ?
O4 Mo6 O3 87.9(7) . . ?
O9 Mo6 O3 85.2(7) 2_756 . ?
O18 Mo6 O11 156.9(8) . . ?
O12 Mo6 O11 93.6(8) . . ?
O4 Mo6 O11 63.3(7) . . ?
O9 Mo6 O11 95.0(8) 2_756 . ?
O3 Mo6 O11 64.9(7) . . ?
O18 Mo6 O2 159.4(9) . 2_756 ?
O12 Mo6 O2 64.9(7) . 2_756 ?
O4 Mo6 O2 96.5(7) . 2_756 ?
O9 Mo6 O2 63.0(7) 2_756 2_756 ?
O3 Mo6 O2 91.8(8) . 2_756 ?
O11 Mo6 O2 43.4(7) . 2_756 ?
O21 Mo1 O6 100.4(9) . 2_756 ?
O21 Mo1 O3 101.9(9) . . ?
O6 Mo1 O3 90.9(8) 2_756 . ?
O21 Mo1 O8 100.5(10) . . ?
O6 Mo1 O8 86.3(7) 2_756 . ?
O3 Mo1 O8 157.5(9) . . ?
O21 Mo1 O5 101.1(8) . . ?
O6 Mo1 O5 158.3(9) 2_756 . ?
O3 Mo1 O5 87.7(7) . . ?
O8 Mo1 O5 86.7(8) . . ?
O21 Mo1 O1 156.6(8) . 2_756 ?
O6 Mo1 O1 61.4(8) 2_756 2_756 ?
O3 Mo1 O1 93.3(8) . 2_756 ?
O8 Mo1 O1 65.8(8) . 2_756 ?
O5 Mo1 O1 97.1(7) . 2_756 ?
O21 Mo1 O11 158.0(8) . . ?
O6 Mo1 O11 96.8(9) 2_756 . ?
O3 Mo1 O11 63.9(7) . . ?
O8 Mo1 O11 94.3(9) . . ?
O5 Mo1 O11 63.3(7) . . ?
O1 Mo1 O11 45.4(7) 2_756 . ?
O13 Mo5 O10 103.4(8) . 2_756 ?
O13 Mo5 O8 102.4(9) . 2_756 ?
O10 Mo5 O8 89.6(8) 2_756 2_756 ?
O13 Mo5 O12 101.6(8) . . ?
O10 Mo5 O12 88.5(7) 2_756 . ?
O8 Mo5 O12 155.7(9) 2_756 . ?
O13 Mo5 O7 99.3(8) . . ?
O10 Mo5 O7 157.3(9) 2_756 . ?
O8 Mo5 O7 86.3(7) 2_756 . ?
O12 Mo5 O7 86.3(7) . . ?
O13 Mo5 O2 157.9(7) . 2_756 ?
O10 Mo5 O2 62.9(7) 2_756 2_756 ?
O8 Mo5 O2 95.0(8) 2_756 2_756 ?
O12 Mo5 O2 62.7(7) . 2_756 ?
O7 Mo5 O2 95.2(8) . 2_756 ?
O13 Mo5 O1 155.0(7) . . ?
O10 Mo5 O1 96.6(8) 2_756 . ?
O8 Mo5 O1 62.4(8) 2_756 . ?
O12 Mo5 O1 93.8(8) . . ?
O7 Mo5 O1 61.8(7) . . ?
O2 Mo5 O1 46.9(7) 2_756 . ?
N1 Cu1 N2 174.0(7) . . ?
O14 P1 O14 180.0(11) . 2_756 ?
O14 P1 O2 111.2(10) . 2_756 ?
O14 P1 O2 68.8(10) 2_756 2_756 ?
O14 P1 O2 68.8(10) . . ?
O14 P1 O2 111.2(10) 2_756 . ?
O2 P1 O2 180.000(2) 2_756 . ?
O14 P1 O11 67.5(10) . . ?
O14 P1 O11 112.5(10) 2_756 . ?
O2 P1 O11 69.8(11) 2_756 . ?
O2 P1 O11 110.2(11) . . ?
O14 P1 O11 112.5(10) . 2_756 ?
O14 P1 O11 67.5(10) 2_756 2_756 ?
O2 P1 O11 110.2(11) 2_756 2_756 ?
O2 P1 O11 69.8(11) . 2_756 ?
O11 P1 O11 180.0(14) . 2_756 ?
O14 P1 O1 68.7(11) . . ?
O14 P1 O1 111.3(11) 2_756 . ?
O2 P1 O1 77.3(11) 2_756 . ?
O2 P1 O1 102.7(11) . . ?
O11 P1 O1 108.6(10) . . ?
O11 P1 O1 71.4(10) 2_756 . ?
O14 P1 O1 111.3(11) . 2_756 ?
O14 P1 O1 68.7(11) 2_756 2_756 ?
O2 P1 O1 102.7(11) 2_756 2_756 ?
O2 P1 O1 77.3(11) . 2_756 ?
O11 P1 O1 71.4(10) . 2_756 ?
O11 P1 O1 108.6(10) 2_756 2_756 ?
O1 P1 O1 180.000(3) . 2_756 ?
P1 O11 O14 53.8(9) . . ?
P1 O11 O2 54.7(9) . 2_756 ?
O14 O11 O2 91.9(14) . 2_756 ?
P1 O11 Mo2 124.6(11) . . ?
O14 O11 Mo2 70.9(10) . . ?
O2 O11 Mo2 137.5(13) 2_756 . ?
P1 O11 Mo6 123.3(12) . . ?
O14 O11 Mo6 133.4(13) . . ?
O2 O11 Mo6 68.6(10) 2_756 . ?
Mo2 O11 Mo6 95.0(7) . . ?
P1 O11 Mo1 119.9(10) . . ?
O14 O11 Mo1 131.0(14) . . ?
O2 O11 Mo1 125.3(12) 2_756 . ?
Mo2 O11 Mo1 93.1(7) . . ?
Mo6 O11 Mo1 92.7(7) . . ?
P1 O14 O11 58.7(9) . . ?
P1 O14 O2 57.6(10) . . ?
O11 O14 O2 97.3(14) . . ?
P1 O14 O1 59.7(11) . . ?
O11 O14 O1 97.5(15) . . ?
O2 O14 O1 91.4(14) . . ?
P1 O14 Mo2 126.6(10) . . ?
O11 O14 Mo2 68.0(9) . . ?
O2 O14 Mo2 132.2(14) . . ?
O1 O14 Mo2 134.2(13) . . ?
P1 O14 Mo4 123.9(11) . . ?
O11 O14 Mo4 134.5(14) . . ?
O2 O14 Mo4 66.3(10) . . ?
O1 O14 Mo4 123.7(11) . . ?
Mo2 O14 Mo4 91.5(8) . . ?
P1 O1 O14 51.5(9) . . ?
P1 O1 Mo3 126.0(12) . . ?
O14 O1 Mo3 74.5(9) . . ?
P1 O1 Mo1 123.2(10) . 2_756 ?
O14 O1 Mo1 137.3(13) . 2_756 ?
Mo3 O1 Mo1 97.1(8) . 2_756 ?
P1 O1 Mo5 115.6(10) . . ?
O14 O1 Mo5 128.9(12) . . ?
Mo3 O1 Mo5 94.1(7) . . ?
Mo1 O1 Mo5 92.9(8) 2_756 . ?
P1 O2 O14 53.6(10) . . ?
P1 O2 O11 55.5(10) . 2_756 ?
O14 O2 O11 92.8(15) . 2_756 ?
P1 O2 Mo4 126.6(10) . . ?
O14 O2 Mo4 73.0(9) . . ?
O11 O2 Mo4 135.0(12) 2_756 . ?
P1 O2 Mo6 123.5(11) . 2_756 ?
O14 O2 Mo6 137.4(13) . 2_756 ?
O11 O2 Mo6 68.0(9) 2_756 2_756 ?
Mo4 O2 Mo6 93.7(7) . 2_756 ?
P1 O2 Mo5 120.2(10) . 2_756 ?
O14 O2 Mo5 128.2(12) . 2_756 ?
O11 O2 Mo5 127.6(11) 2_756 2_756 ?
Mo4 O2 Mo5 92.0(8) . 2_756 ?
Mo6 O2 Mo5 91.6(7) 2_756 2_756 ?
Mo1 O6 Mo3 140.3(12) 2_756 . ?
N5 C7 N2 111.9(16) . . ?
C7 N5 N6 110.2(13) . . ?
C7 N5 C9 131.4(15) . . ?
N6 N5 C9 118.4(13) . . ?
C9 C10 C11 118.9(18) . 2_667 ?
C11 C9 C10 121.8(16) . . ?
C11 C9 N5 119.0(16) . . ?
C10 C9 N5 119.1(18) . . ?
Mo6 O4 Mo2 138.5(9) . . ?
C9 C11 C10 119.4(16) . 2_667 ?
C9 C11 C12 121.0(14) . . ?
C10 C11 C12 118.9(17) 2_667 . ?
N6 C8 N2 114.3(15) . . ?
Mo4 O9 Mo6 138.8(10) . 2_756 ?
C7 N2 C8 102.6(14) . . ?
C7 N2 Cu1 128.7(13) . . ?
C8 N2 Cu1 128.3(12) . . ?
Mo5 O10 Mo4 140.2(10) 2_756 . ?
Mo1 O8 Mo5 138.7(11) . 2_756 ?
Mo3 O7 Mo5 137.8(11) . . ?
Mo1 O3 Mo6 138.0(9) . . ?
Mo4 O17 Mo3 140.2(8) . . ?
Mo2 O5 Mo1 138.1(11) . . ?
Mo6 O12 Mo5 140.3(9) . . ?
C8 N6 N5 100.9(13) . . ?
Mo3 O23 Mo2 141.2(8) . . ?
Mo2 O19 Mo4 137.5(10) . . ?
C2 N1 C1 105.8(18) . . ?
C2 N1 Cu1 124.7(16) . . ?
C1 N1 Cu1 129.0(15) . . ?
C1 N3 N4 112.4(17) . . ?
C1 N3 C3 127.3(19) . . ?
N4 N3 C3 120.3(18) . . ?
N3 C1 N1 106.8(19) . . ?
C5 C3 N3 118.1(18) . . ?
C5 C3 C4 124.3(17) . . ?
N3 C3 C4 117(2) . . ?
C4 C5 C3 117(2) 2_675 . ?
C5 C4 C3 118(2) 2_675 . ?
C5 C4 C6 120(2) 2_675 . ?
C3 C4 C6 120.0(18) . . ?
N3 N4 C2 103(2) . . ?
N1 C2 N4 111(3) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.272
