# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1866053'
_audit_update_record             
;
2018-09-05 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H35 Ca0 Cu Mo5 N6 O28.50 P2'
_chemical_formula_weight         1252.58

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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.8162(9)
_cell_length_b                   14.5193(9)
_cell_length_c                   16.0799(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2660(10)
_cell_angle_gamma                90.00
_cell_volume                     3265.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8407
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.38

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_T_max  0.7027
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            8175
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4882
_reflns_number_gt                4846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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 > 2sigma(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)+(0.0253P)²+6.7769P] 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       0.00038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.441(14)
_refine_ls_number_reflns         4882
_refine_ls_number_parameters     444
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_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
Mo1 Mo 0.04668(2) 0.83106(2) 0.17398(2) 0.02152(9) Uani 1 1 d . . .
Mo2 Mo 0.09292(2) 0.61164(2) 0.14061(2) 0.02094(9) Uani 1 1 d . . .
Mo3 Mo 0.24654(2) 0.60525(2) 0.02439(2) 0.01969(9) Uani 1 1 d . . .
Mo4 Mo 0.27136(2) 0.82161(2) -0.04318(2) 0.02250(9) Uani 1 1 d . . .
Mo5 Mo 0.11993(3) 0.96229(2) 0.01207(2) 0.02199(9) Uani 1 1 d . . .
Cu1 Cu 0.42767(4) 0.89585(3) 0.30435(4) 0.02223(12) Uani 1 1 d . . .
P1 P 0.26227(7) 0.78959(7) 0.16378(7) 0.0178(2) Uani 1 1 d . . .
P2 P 0.04432(7) 0.74766(7) -0.04049(7) 0.0182(2) Uani 1 1 d . . .
O1 O 0.0561(3) 0.8899(2) 0.2670(2) 0.0359(8) Uani 1 1 d . . .
O2 O -0.0190(2) 0.5675(2) 0.1032(2) 0.0327(7) Uani 1 1 d . . .
O3 O 0.2253(2) 0.5544(2) -0.0759(2) 0.0307(7) Uani 1 1 d . . .
O4 O 0.2588(2) 0.7875(2) -0.1488(2) 0.0351(8) Uani 1 1 d . . .
O5 O 0.0350(3) 1.0356(2) -0.0499(2) 0.0382(8) Uani 1 1 d . . .
O6 O -0.0760(2) 0.8150(2) 0.1269(2) 0.0347(8) Uani 1 1 d . . .
O7 O 0.1549(3) 0.5361(2) 0.2214(2) 0.0334(7) Uani 1 1 d . . .
O8 O 0.3308(2) 0.5346(2) 0.0927(2) 0.0319(7) Uani 1 1 d . . .
O9 O 0.3765(2) 0.8809(2) -0.0097(2) 0.0364(8) Uani 1 1 d . . .
O10 O 0.2065(2) 1.0386(2) 0.0712(2) 0.0357(8) Uani 1 1 d . . .
O11 O 0.0780(2) 0.7072(2) 0.2165(2) 0.0260(7) Uani 1 1 d . . .
O12 O 0.1328(2) 0.56476(19) 0.04525(19) 0.0229(6) Uani 1 1 d . . .
O13 O 0.3242(2) 0.7084(2) 0.0186(2) 0.0237(6) Uani 1 1 d . . .
O14 O 0.1813(2) 0.9214(2) -0.0712(2) 0.0281(7) Uani 1 1 d . . .
O15 O 0.0668(2) 0.9251(2) 0.0996(2) 0.0272(7) Uani 1 1 d . . .
O16 O 0.2042(2) 0.83008(19) 0.21701(19) 0.0238(6) Uani 1 1 d . . .
O17 O 0.2366(2) 0.68687(19) 0.14391(19) 0.0202(6) Uani 1 1 d . . .
O18 O 0.2354(2) 0.84497(19) 0.07642(19) 0.0207(6) Uani 1 1 d . . .
O19 O 0.3694(2) 0.7977(2) 0.2143(2) 0.0254(6) Uani 1 1 d . . .
O20 O 0.0518(2) 0.73336(19) 0.05682(18) 0.0215(6) Uani 1 1 d . . .
O21 O 0.1398(2) 0.7211(2) -0.05368(19) 0.0230(6) Uani 1 1 d . . .
O22 O 0.0248(2) 0.85038(19) -0.0602(2) 0.0230(6) Uani 1 1 d . . .
O23 O -0.0396(2) 0.6922(2) -0.0995(2) 0.0274(7) Uani 1 1 d . . .
O1W O 0.0768(2) 0.6267(2) -0.2267(2) 0.0346(7) Uani 1 1 d . . .
O2W O 0.2732(3) 0.9419(2) 0.3600(3) 0.0412(9) Uani 1 1 d . . .
O3W O 0.1457(4) 0.3707(3) 0.0768(4) 0.0636(13) Uani 1 1 d . . .
O4W O -0.1409(4) 0.9889(4) -0.1931(3) 0.0681(13) Uani 1 1 d . . .
O5W O 0.2983(4) 0.6668(4) -0.2727(4) 0.0842(17) Uani 1 1 d . . .
O6W O -0.0180(10) 1.2123(6) -0.0752(9) 0.091(4) Uani 0.50 1 d P . .
N1 N 0.4803(3) 0.9987(3) 0.3898(2) 0.0279(8) Uani 1 1 d . . .
H1C H 0.4419 1.0091 0.4221 0.033 Uiso 1 1 calc R . .
H1D H 0.5387 0.9837 0.4267 0.033 Uiso 1 1 calc R . .
N2 N 0.3830(3) 0.9956(3) 0.2160(3) 0.0286(8) Uani 1 1 d . . .
H2C H 0.4163 0.9940 0.1782 0.034 Uiso 1 1 calc R . .
H2D H 0.3208 0.9873 0.1849 0.034 Uiso 1 1 calc R . .
N3 N -0.0240(4) 0.8716(3) -0.2473(3) 0.0456(11) Uani 1 1 d . . .
H3C H -0.0481 0.8181 -0.2453 0.055 Uiso 1 1 calc R . .
H3D H -0.0386 0.9172 -0.2201 0.055 Uiso 1 1 calc R . .
N4 N 0.0148(3) 0.7409(3) -0.3808(3) 0.0359(9) Uani 1 1 d . . .
H4C H -0.0402 0.7324 -0.3748 0.043 Uiso 1 1 calc R . .
H4D H 0.0363 0.7017 -0.4097 0.043 Uiso 1 1 calc R . .
N5 N 0.3380(4) 0.6095(4) 0.4504(4) 0.0626(15) Uani 1 1 d . . .
H5C H 0.3539 0.6110 0.5069 0.075 Uiso 1 1 calc R . .
H5D H 0.3605 0.5672 0.4253 0.075 Uiso 1 1 calc R . .
N6 N 0.3144(4) 0.8165(3) 0.5022(3) 0.0465(12) Uani 1 1 d . . .
H6C H 0.3702 0.8110 0.4973 0.056 Uiso 1 1 calc R . .
H6D H 0.3038 0.8587 0.5353 0.056 Uiso 1 1 calc R . .
C1 C 0.4859(4) 1.0807(3) 0.3397(4) 0.0395(12) Uani 1 1 d . . .
H1A H 0.5416 1.0774 0.3208 0.047 Uiso 1 1 calc R . .
H1B H 0.4914 1.1352 0.3759 0.047 Uiso 1 1 calc R . .
C2 C 0.3964(4) 1.0856(3) 0.2608(4) 0.0398(12) Uani 1 1 d . . .
H2A H 0.3418 1.0996 0.2793 0.048 Uiso 1 1 calc R . .
H2B H 0.4023 1.1338 0.2211 0.048 Uiso 1 1 calc R . .
C3 C 0.0411(6) 0.8848(6) -0.2961(7) 0.093(3) Uani 1 1 d . . .
H3A H 0.0133 0.9338 -0.3377 0.112 Uiso 1 1 calc R . .
H3B H 0.0987 0.9102 -0.2542 0.112 Uiso 1 1 calc R . .
C4 C 0.0713(7) 0.8213(6) -0.3420(7) 0.090(3) Uani 1 1 d . . .
H4A H 0.1323 0.7988 -0.3033 0.108 Uiso 1 1 calc R . .
H4B H 0.0842 0.8538 -0.3896 0.108 Uiso 1 1 calc R . .
C5 C 0.2714(5) 0.6803(5) 0.3959(7) 0.099(4) Uani 1 1 d . . .
H5A H 0.2158 0.6496 0.3559 0.119 Uiso 1 1 calc R . .
H5B H 0.3031 0.7128 0.3606 0.119 Uiso 1 1 calc R . .
C6 C 0.2368(4) 0.7536(5) 0.4536(5) 0.0574(17) Uani 1 1 d . . .
H6A H 0.1841 0.7892 0.4152 0.069 Uiso 1 1 calc R . .
H6B H 0.2136 0.7210 0.4952 0.069 Uiso 1 1 calc R . .


_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 O1 1.688(3) . ?
Mo1 O6 1.739(3) . ?
Mo1 O15 1.903(3) . ?
Mo1 O11 1.926(3) . ?
Mo1 O16 2.205(3) . ?
Mo1 O20 2.379(3) . ?
Mo2 O2 1.693(3) . ?
Mo2 O7 1.717(3) . ?
Mo2 O11 1.908(3) . ?
Mo2 O12 1.940(3) . ?
Mo2 O20 2.184(3) . ?
Mo2 O17 2.377(3) . ?
Mo3 O3 1.705(3) . ?
Mo3 O8 1.706(3) . ?
Mo3 O13 1.910(3) . ?
Mo3 O12 1.915(3) . ?
Mo3 O17 2.304(3) . ?
Mo3 O21 2.366(3) . ?
Mo4 O9 1.705(3) . ?
Mo4 O4 1.720(3) . ?
Mo4 O14 1.920(3) . ?
Mo4 O13 1.946(3) . ?
Mo4 O18 2.185(3) . ?
Mo4 O21 2.397(3) . ?
Mo5 O5 1.697(3) . ?
Mo5 O10 1.725(3) . ?
Mo5 O15 1.903(3) . ?
Mo5 O14 1.943(3) . ?
Mo5 O22 2.213(3) . ?
Mo5 O18 2.394(3) . ?
Cu1 O23 1.941(3) 4_565 ?
Cu1 N2 1.983(4) . ?
Cu1 N1 2.004(4) . ?
Cu1 O19 2.012(3) . ?
P1 O16 1.518(3) . ?
P1 O19 1.531(3) . ?
P1 O17 1.546(3) . ?
P1 O18 1.552(3) . ?
P2 O23 1.522(3) . ?
P2 O22 1.532(3) . ?
P2 O21 1.547(3) . ?
P2 O20 1.546(3) . ?
O23 Cu1 1.941(3) 4_464 ?
N1 C1 1.456(6) . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 C2 1.475(6) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N3 C3 1.443(9) . ?
N3 H3C 0.8600 . ?
N3 H3D 0.8600 . ?
N4 C4 1.453(8) . ?
N4 H4C 0.8600 . ?
N4 H4D 0.8600 . ?
N5 C5 1.493(8) . ?
N5 H5C 0.8600 . ?
N5 H5D 0.8600 . ?
N6 C6 1.475(8) . ?
N6 H6C 0.8600 . ?
N6 H6D 0.8600 . ?
C1 C2 1.505(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.347(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.603(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O6 102.86(17) . . ?
O1 Mo1 O15 102.12(15) . . ?
O6 Mo1 O15 100.42(16) . . ?
O1 Mo1 O11 102.61(15) . . ?
O6 Mo1 O11 97.11(15) . . ?
O15 Mo1 O11 145.50(13) . . ?
O1 Mo1 O16 87.47(14) . . ?
O6 Mo1 O16 169.14(14) . . ?
O15 Mo1 O16 80.37(12) . . ?
O11 Mo1 O16 77.08(12) . . ?
O1 Mo1 O20 171.30(14) . . ?
O6 Mo1 O20 82.93(13) . . ?
O15 Mo1 O20 82.97(11) . . ?
O11 Mo1 O20 69.95(11) . . ?
O16 Mo1 O20 86.43(10) . . ?
O2 Mo2 O7 104.08(17) . . ?
O2 Mo2 O11 101.30(15) . . ?
O7 Mo2 O11 97.29(15) . . ?
O2 Mo2 O12 96.02(14) . . ?
O7 Mo2 O12 98.46(14) . . ?
O11 Mo2 O12 152.95(12) . . ?
O2 Mo2 O20 92.63(14) . . ?
O7 Mo2 O20 162.73(14) . . ?
O11 Mo2 O20 74.84(12) . . ?
O12 Mo2 O20 83.82(11) . . ?
O2 Mo2 O17 161.27(14) . . ?
O7 Mo2 O17 91.46(13) . . ?
O11 Mo2 O17 86.76(12) . . ?
O12 Mo2 O17 71.02(11) . . ?
O20 Mo2 O17 73.00(10) . . ?
O3 Mo3 O8 102.46(15) . . ?
O3 Mo3 O13 102.69(15) . . ?
O8 Mo3 O13 100.27(14) . . ?
O3 Mo3 O12 97.69(15) . . ?
O8 Mo3 O12 101.66(14) . . ?
O13 Mo3 O12 145.91(12) . . ?
O3 Mo3 O17 165.60(13) . . ?
O8 Mo3 O17 90.43(13) . . ?
O13 Mo3 O17 80.96(11) . . ?
O12 Mo3 O17 73.11(11) . . ?
O3 Mo3 O21 85.59(13) . . ?
O8 Mo3 O21 171.12(13) . . ?
O13 Mo3 O21 74.02(11) . . ?
O12 Mo3 O21 80.69(11) . . ?
O17 Mo3 O21 82.03(10) . . ?
O9 Mo4 O4 104.30(17) . . ?
O9 Mo4 O14 100.67(15) . . ?
O4 Mo4 O14 98.34(15) . . ?
O9 Mo4 O13 95.35(14) . . ?
O4 Mo4 O13 98.95(15) . . ?
O14 Mo4 O13 152.68(12) . . ?
O9 Mo4 O18 96.14(14) . . ?
O4 Mo4 O18 159.36(14) . . ?
O14 Mo4 O18 74.73(12) . . ?
O13 Mo4 O18 81.71(11) . . ?
O9 Mo4 O21 165.37(14) . . ?
O4 Mo4 O21 86.25(14) . . ?
O14 Mo4 O21 87.53(12) . . ?
O13 Mo4 O21 72.70(11) . . ?
O18 Mo4 O21 74.18(10) . . ?
O5 Mo5 O10 101.16(15) . . ?
O5 Mo5 O15 101.77(16) . . ?
O10 Mo5 O15 100.86(16) . . ?
O5 Mo5 O14 102.25(16) . . ?
O10 Mo5 O14 98.30(16) . . ?
O15 Mo5 O14 145.56(12) . . ?
O5 Mo5 O22 86.06(14) . . ?
O10 Mo5 O22 172.19(13) . . ?
O15 Mo5 O22 80.35(12) . . ?
O14 Mo5 O22 77.06(12) . . ?
O5 Mo5 O18 170.22(14) . . ?
O10 Mo5 O18 85.62(13) . . ?
O15 Mo5 O18 83.66(12) . . ?
O14 Mo5 O18 69.54(11) . . ?
O22 Mo5 O18 86.85(10) . . ?
O23 Cu1 N2 171.33(15) 4_565 . ?
O23 Cu1 N1 90.35(15) 4_565 . ?
N2 Cu1 N1 84.84(16) . . ?
O23 Cu1 O19 92.40(13) 4_565 . ?
N2 Cu1 O19 92.21(15) . . ?
N1 Cu1 O19 176.76(14) . . ?
O16 P1 O19 110.64(17) . . ?
O16 P1 O17 110.08(16) . . ?
O19 P1 O17 109.01(16) . . ?
O16 P1 O18 106.60(16) . . ?
O19 P1 O18 110.59(17) . . ?
O17 P1 O18 109.91(17) . . ?
O23 P2 O22 109.02(17) . . ?
O23 P2 O21 112.25(17) . . ?
O22 P2 O21 109.50(17) . . ?
O23 P2 O20 109.33(17) . . ?
O22 P2 O20 106.57(16) . . ?
O21 P2 O20 110.02(16) . . ?
Mo2 O11 Mo1 121.15(16) . . ?
Mo3 O12 Mo2 123.08(14) . . ?
Mo3 O13 Mo4 122.68(15) . . ?
Mo4 O14 Mo5 121.07(15) . . ?
Mo1 O15 Mo5 149.01(17) . . ?
P1 O16 Mo1 124.31(17) . . ?
P1 O17 Mo3 126.10(17) . . ?
P1 O17 Mo2 127.27(16) . . ?
Mo3 O17 Mo2 92.78(10) . . ?
P1 O18 Mo4 130.67(16) . . ?
P1 O18 Mo5 133.90(17) . . ?
Mo4 O18 Mo5 94.42(11) . . ?
P1 O19 Cu1 124.05(18) . . ?
P2 O20 Mo2 130.19(16) . . ?
P2 O20 Mo1 135.32(16) . . ?
Mo2 O20 Mo1 93.98(10) . . ?
P2 O21 Mo3 125.89(17) . . ?
P2 O21 Mo4 126.71(16) . . ?
Mo3 O21 Mo4 90.55(10) . . ?
P2 O22 Mo5 124.19(16) . . ?
P2 O23 Cu1 141.5(2) . 4_464 ?
C1 N1 Cu1 108.0(3) . . ?
C1 N1 H1C 110.1 . . ?
Cu1 N1 H1C 110.1 . . ?
C1 N1 H1D 110.1 . . ?
Cu1 N1 H1D 110.1 . . ?
H1C N1 H1D 108.4 . . ?
C2 N2 Cu1 109.7(3) . . ?
C2 N2 H2C 109.7 . . ?
Cu1 N2 H2C 109.7 . . ?
C2 N2 H2D 109.7 . . ?
Cu1 N2 H2D 109.7 . . ?
H2C N2 H2D 108.2 . . ?
C3 N3 H3C 120.0 . . ?
C3 N3 H3D 120.0 . . ?
H3C N3 H3D 120.0 . . ?
C4 N4 H4C 120.0 . . ?
C4 N4 H4D 120.0 . . ?
H4C N4 H4D 120.0 . . ?
C5 N5 H5C 120.0 . . ?
C5 N5 H5D 120.0 . . ?
H5C N5 H5D 120.0 . . ?
C6 N6 H6C 120.0 . . ?
C6 N6 H6D 120.0 . . ?
H6C N6 H6D 120.0 . . ?
N1 C1 C2 108.1(4) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 108.0(4) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 N3 127.6(6) . . ?
C4 C3 H3A 105.4 . . ?
N3 C3 H3A 105.4 . . ?
C4 C3 H3B 105.4 . . ?
N3 C3 H3B 105.4 . . ?
H3A C3 H3B 106.0 . . ?
C3 C4 N4 122.5(6) . . ?
C3 C4 H4A 106.7 . . ?
N4 C4 H4A 106.7 . . ?
C3 C4 H4B 106.7 . . ?
N4 C4 H4B 106.7 . . ?
H4A C4 H4B 106.6 . . ?
N5 C5 C6 113.2(7) . . ?
N5 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N6 C6 C5 112.0(5) . . ?
N6 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N6 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_njy1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 931609'
_audit_update_record             
;
2013-09-13 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H78 Cu4 Mo10 N12 O65 P4'
_chemical_formula_weight         2768.30

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.685(12)
_cell_length_b                   18.298(8)
_cell_length_c                   18.240(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.743(6)
_cell_angle_gamma                90.00
_cell_volume                     8053(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5400
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_T_max  0.6254
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_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            20322
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7066
_reflns_number_gt                6640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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 > 2sigma(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)+(0.0460P)²+51.4440P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7066
_refine_ls_number_parameters     525
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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
Mo1 Mo -0.285576(16) 0.846416(19) -0.10812(2) 0.01768(10) Uani 1 1 d . . .
Mo2 Mo -0.185460(16) 0.97379(2) -0.03678(2) 0.01984(10) Uani 1 1 d . . .
Mo3 Mo -0.245802(16) 1.13280(2) -0.13724(2) 0.01866(10) Uani 1 1 d . . .
Mo4 Mo -0.395062(16) 1.10871(2) -0.23334(2) 0.01950(10) Uani 1 1 d . . .
Mo5 Mo -0.411173(16) 0.92422(2) -0.23668(2) 0.01973(10) Uani 1 1 d . . .
Cu1 Cu -0.25699(2) 0.91679(3) -0.36043(3) 0.02128(13) Uani 1 1 d . . .
Cu2 Cu -0.08695(3) 1.27466(4) -0.03289(4) 0.03745(17) Uani 1 1 d . . .
P1 P -0.30282(4) 0.98212(5) -0.25359(7) 0.0142(2) Uani 1 1 d . . .
P2 P -0.30637(5) 1.01791(5) -0.04950(7) 0.0153(2) Uani 1 1 d . . .
O1 O -0.30481(15) 0.79709(18) -0.0491(2) 0.0304(8) Uani 1 1 d . . .
O2 O -0.14630(15) 0.92359(19) -0.0632(2) 0.0340(8) Uani 1 1 d . . .
O3 O -0.22987(15) 1.18948(18) -0.1959(2) 0.0300(7) Uani 1 1 d . . .
O4 O -0.42502(14) 1.17627(18) -0.2081(2) 0.0308(8) Uani 1 1 d . . .
O5 O -0.45819(15) 0.9037(2) -0.3434(2) 0.0344(8) Uani 1 1 d . . .
O6 O -0.25517(15) 0.78380(17) -0.1394(2) 0.0279(7) Uani 1 1 d . . .
O7 O -0.14040(15) 0.9982(2) 0.0700(2) 0.0340(8) Uani 1 1 d . . .
O8 O -0.22416(15) 1.18395(17) -0.0448(2) 0.0310(8) Uani 1 1 d . . .
O9 O -0.42599(14) 1.12151(19) -0.3440(2) 0.0301(7) Uani 1 1 d . . .
O10 O -0.43732(15) 0.88249(19) -0.1829(2) 0.0324(8) Uani 1 1 d . . .
O11 O -0.35576(13) 0.85302(15) -0.21886(19) 0.0201(6) Uani 1 1 d . . .
O12 O -0.22301(13) 0.89761(16) -0.01494(19) 0.0221(6) Uani 1 1 d . . .
O13 O -0.18538(13) 1.06431(17) -0.0924(2) 0.0241(7) Uani 1 1 d . . .
O14 O -0.32317(13) 1.14659(16) -0.1942(2) 0.0222(7) Uani 1 1 d . . .
O15 O -0.43496(13) 1.02391(16) -0.2355(2) 0.0236(7) Uani 1 1 d . . .
O16 O -0.26247(12) 0.93641(15) -0.17155(18) 0.0174(6) Uani 1 1 d . . .
O17 O -0.27556(13) 1.05519(16) -0.24718(19) 0.0215(6) Uani 1 1 d . . .
O18 O -0.35750(12) 0.99715(16) -0.25804(19) 0.0190(6) Uani 1 1 d . . .
O19 O -0.33137(12) 0.94482(15) -0.09730(18) 0.0177(6) Uani 1 1 d . . .
O20 O -0.25742(12) 1.03987(15) -0.05947(18) 0.0173(6) Uani 1 1 d . . .
O21 O -0.34989(13) 1.07806(16) -0.09233(19) 0.0207(6) Uani 1 1 d . . .
O22 O -0.31510(12) 0.94163(16) -0.33597(18) 0.0197(6) Uani 1 1 d . . .
O23 O -0.28658(14) 1.00888(16) 0.04633(19) 0.0231(7) Uani 1 1 d . . .
N1 N -0.21900(18) 0.8468(2) -0.2604(3) 0.0282(9) Uani 1 1 d . . .
H1C H -0.2333 0.8294 -0.2331 0.034 Uiso 1 1 calc R . .
N2 N -0.19597(18) 0.8891(2) -0.3783(3) 0.0280(9) Uani 1 1 d . . .
H2C H -0.1886 0.9115 -0.4123 0.034 Uiso 1 1 calc R . .
N3 N -0.03075(19) 1.2807(3) 0.0951(3) 0.0387(11) Uani 1 1 d . . .
H3C H -0.0209 1.3197 0.1263 0.046 Uiso 1 1 calc R . .
N4 N -0.0846(2) 1.1666(3) -0.0136(3) 0.0417(11) Uani 1 1 d . . .
H4C H -0.0977 1.1336 -0.0535 0.050 Uiso 1 1 calc R . .
N6 N -0.28493(18) 1.1373(2) -0.3847(3) 0.0318(9) Uani 1 1 d . . .
H6C H -0.2807 1.0982 -0.4068 0.038 Uiso 1 1 calc R . .
H6D H -0.2564 1.1607 -0.3448 0.038 Uiso 1 1 calc R . .
C1 C -0.1633(2) 0.8295(3) -0.2401(3) 0.0345(12) Uani 1 1 d . . .
H1A H -0.1510 0.7832 -0.2095 0.041 Uiso 1 1 calc R . .
H1B H -0.1374 0.8671 -0.2030 0.041 Uiso 1 1 calc R . .
C2 C -0.1659(2) 0.8252(3) -0.3251(3) 0.0342(12) Uani 1 1 d . . .
H2A H -0.1287 0.8244 -0.3136 0.041 Uiso 1 1 calc R . .
H2B H -0.1847 0.7807 -0.3560 0.041 Uiso 1 1 calc R . .
C3 C -0.0091(3) 1.2061(4) 0.1271(4) 0.0553(17) Uani 1 1 d . . .
H3A H 0.0077 1.2036 0.1896 0.066 Uiso 1 1 calc R . .
H3B H 0.0190 1.1940 0.1148 0.066 Uiso 1 1 calc R . .
C4 C -0.0560(3) 1.1534(4) 0.0822(4) 0.0583(18) Uani 1 1 d . . .
H4A H -0.0816 1.1608 0.1008 0.070 Uiso 1 1 calc R . .
H4B H -0.0423 1.1036 0.0961 0.070 Uiso 1 1 calc R . .
C5 C -0.3835(3) 1.1211(6) -0.4800(5) 0.091(4) Uani 1 1 d D . .
H5A H -0.3758 1.1134 -0.5250 0.109 Uiso 0.507(13) 1 calc PR A 1
H5B H -0.4175 1.1493 -0.5061 0.109 Uiso 0.507(13) 1 calc PR A 1
H5C H -0.3701 1.0716 -0.4622 0.109 Uiso 0.493(13) 1 d PR A 2
H5D H -0.3828 1.1301 -0.5318 0.109 Uiso 0.493(13) 1 d PR A 2
N5 N -0.3938(4) 1.0530(6) -0.4573(6) 0.050(3) Uani 0.507(13) 1 d PD A 1
H5E H -0.3740 1.0382 -0.4042 0.060 Uiso 0.507(13) 1 calc PR A 1
H5F H -0.4199 1.0258 -0.4965 0.060 Uiso 0.507(13) 1 calc PR A 1
N5' N -0.4410(3) 1.1152(8) -0.5107(7) 0.066(4) Uani 0.493(13) 1 d PD A 2
H5'A H -0.4547 1.1415 -0.4878 0.079 Uiso 0.493(13) 1 calc PR A 2
H5'B H -0.4618 1.0853 -0.5522 0.079 Uiso 0.493(13) 1 calc PR A 2
C6 C -0.3410(3) 1.1640(3) -0.4153(4) 0.0480(15) Uani 1 1 d . A .
H6A H -0.3452 1.1664 -0.3660 0.058 Uiso 1 1 calc R . .
H6B H -0.3449 1.2133 -0.4375 0.058 Uiso 1 1 calc R . .
O1W O -0.13560(16) 1.2612(2) -0.1604(2) 0.0429(10) Uani 1 1 d . . .
O2W O -0.08629(16) 1.3808(2) -0.0476(3) 0.0426(9) Uani 1 1 d . . .
O3W O -0.0064(3) 1.2629(4) -0.0560(5) 0.099(2) Uani 1 1 d . . .
O4W O -0.17218(18) 1.3148(2) -0.0281(3) 0.0436(10) Uani 1 1 d . . .
O5W O -0.45696(16) 0.9619(2) -0.6015(2) 0.0396(9) Uani 1 1 d . . .
O6W O -0.1711(3) 1.0166(3) -0.2409(4) 0.0764(16) Uani 1 1 d . . .
O7W O -0.1688(3) 0.8659(3) 0.1663(4) 0.0765(15) Uani 1 1 d . . .
O8W O -0.0494(6) 1.0408(10) 0.2378(8) 0.118(5) Uani 0.50 1 d P . .
O9W O -0.5000 1.0000 -0.5000 0.091(5) Uani 0.50 2 d SP . .
O10W O -0.0564(6) 1.0141(10) 0.3694(11) 0.127(6) Uani 0.50 1 d P . .
O11W O -0.0158(9) 1.0969(10) 0.5190(13) 0.147(7) Uani 0.50 1 d P . .
O12W O -0.0776(10) 1.2171(12) 0.6964(18) 0.087(7) Uani 0.25 1 d PU . .
O13W O 0.0030(11) 1.2532(10) -0.2029(16) 0.078(7) Uani 0.25 1 d P . .
O14W O -0.0755(12) 1.1861(15) 0.5395(18) 0.097(8) Uiso 0.25 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 O1 1.710(3) . ?
Mo1 O6 1.713(3) . ?
Mo1 O12 1.920(3) . ?
Mo1 O11 1.936(3) . ?
Mo1 O19 2.299(3) . ?
Mo1 O16 2.306(3) . ?
Mo2 O2 1.709(3) . ?
Mo2 O7 1.714(3) . ?
Mo2 O12 1.930(3) . ?
Mo2 O13 1.943(3) . ?
Mo2 O20 2.229(3) . ?
Mo2 O16 2.349(3) . ?
Mo3 O3 1.720(3) . ?
Mo3 O8 1.724(3) . ?
Mo3 O14 1.890(3) . ?
Mo3 O13 1.926(3) . ?
Mo3 O17 2.217(3) . ?
Mo3 O20 2.351(3) . ?
Mo4 O4 1.705(3) . ?
Mo4 O9 1.726(3) . ?
Mo4 O14 1.911(3) . ?
Mo4 O15 1.916(3) . ?
Mo4 O21 2.237(3) . ?
Mo4 O18 2.461(3) . ?
Mo5 O10 1.704(3) . ?
Mo5 O5 1.706(3) . ?
Mo5 O11 1.942(3) . ?
Mo5 O15 1.952(3) . ?
Mo5 O18 2.225(3) . ?
Mo5 O19 2.356(3) . ?
Cu1 O23 1.975(3) 6_575 ?
Cu1 O22 1.997(3) . ?
Cu1 N1 2.001(4) . ?
Cu1 N2 2.011(4) . ?
Cu2 O2W 1.963(4) . ?
Cu2 O1W 1.977(4) . ?
Cu2 N3 1.998(4) . ?
Cu2 N4 2.003(5) . ?
P1 O17 1.521(3) . ?
P1 O22 1.536(3) . ?
P1 O18 1.551(3) . ?
P1 O16 1.551(3) . ?
P2 O21 1.525(3) . ?
P2 O23 1.527(3) . ?
P2 O19 1.545(3) . ?
P2 O20 1.563(3) . ?
O23 Cu1 1.975(3) 6_576 ?
N1 C1 1.466(7) . ?
N1 H1C 0.8600 . ?
N2 C2 1.465(6) . ?
N2 H2C 0.8600 . ?
N3 C3 1.482(8) . ?
N3 H3C 0.8600 . ?
N4 C4 1.495(8) . ?
N4 H4C 0.8600 . ?
N6 C6 1.473(8) . ?
N6 H6C 0.8600 . ?
N6 H6D 0.8600 . ?
C1 C2 1.515(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.490(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.392(10) . ?
C5 N5 1.394(9) . ?
C5 N5' 1.429(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9701 . ?
N5 H5C 0.8068 . ?
N5 H5E 0.8600 . ?
N5 H5F 0.8600 . ?
N5' H5'A 0.8600 . ?
N5' H5'B 0.8600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O13W O13W 1.63(4) 2_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O6 104.62(16) . . ?
O1 Mo1 O12 99.52(15) . . ?
O6 Mo1 O12 102.73(15) . . ?
O1 Mo1 O11 100.51(15) . . ?
O6 Mo1 O11 97.12(15) . . ?
O12 Mo1 O11 147.10(12) . . ?
O1 Mo1 O19 88.01(14) . . ?
O6 Mo1 O19 165.79(13) . . ?
O12 Mo1 O19 81.14(12) . . ?
O11 Mo1 O19 73.78(11) . . ?
O1 Mo1 O16 166.25(13) . . ?
O6 Mo1 O16 88.54(13) . . ?
O12 Mo1 O16 73.21(11) . . ?
O11 Mo1 O16 81.42(12) . . ?
O19 Mo1 O16 79.42(10) . . ?
O2 Mo2 O7 104.67(18) . . ?
O2 Mo2 O12 101.25(16) . . ?
O7 Mo2 O12 96.67(16) . . ?
O2 Mo2 O13 97.17(16) . . ?
O7 Mo2 O13 99.05(16) . . ?
O12 Mo2 O13 151.85(13) . . ?
O2 Mo2 O20 157.32(14) . . ?
O7 Mo2 O20 97.06(14) . . ?
O12 Mo2 O20 82.30(12) . . ?
O13 Mo2 O20 72.72(12) . . ?
O2 Mo2 O16 86.46(15) . . ?
O7 Mo2 O16 165.74(14) . . ?
O12 Mo2 O16 72.05(11) . . ?
O13 Mo2 O16 88.17(12) . . ?
O20 Mo2 O16 73.22(10) . . ?
O3 Mo3 O8 101.81(16) . . ?
O3 Mo3 O14 101.85(15) . . ?
O8 Mo3 O14 99.19(16) . . ?
O3 Mo3 O13 100.13(15) . . ?
O8 Mo3 O13 99.93(16) . . ?
O14 Mo3 O13 147.08(13) . . ?
O3 Mo3 O17 85.73(14) . . ?
O8 Mo3 O17 172.41(13) . . ?
O14 Mo3 O17 79.93(12) . . ?
O13 Mo3 O17 77.61(13) . . ?
O3 Mo3 O20 169.63(14) . . ?
O8 Mo3 O20 84.04(13) . . ?
O14 Mo3 O20 85.46(12) . . ?
O13 Mo3 O20 70.22(12) . . ?
O17 Mo3 O20 88.37(11) . . ?
O4 Mo4 O9 101.67(16) . . ?
O4 Mo4 O14 103.64(15) . . ?
O9 Mo4 O14 98.97(15) . . ?
O4 Mo4 O15 102.12(15) . . ?
O9 Mo4 O15 99.35(15) . . ?
O14 Mo4 O15 144.45(13) . . ?
O4 Mo4 O21 86.22(14) . . ?
O9 Mo4 O21 172.05(14) . . ?
O14 Mo4 O21 79.89(12) . . ?
O15 Mo4 O21 77.79(12) . . ?
O4 Mo4 O18 170.20(13) . . ?
O9 Mo4 O18 84.12(13) . . ?
O14 Mo4 O18 83.02(12) . . ?
O15 Mo4 O18 68.92(12) . . ?
O21 Mo4 O18 87.93(10) . . ?
O10 Mo5 O5 103.63(18) . . ?
O10 Mo5 O11 100.27(15) . . ?
O5 Mo5 O11 96.51(15) . . ?
O10 Mo5 O15 98.46(15) . . ?
O5 Mo5 O15 98.82(16) . . ?
O11 Mo5 O15 152.21(13) . . ?
O10 Mo5 O18 158.62(14) . . ?
O5 Mo5 O18 97.31(15) . . ?
O11 Mo5 O18 81.40(12) . . ?
O15 Mo5 O18 73.78(12) . . ?
O10 Mo5 O19 85.63(14) . . ?
O5 Mo5 O19 166.85(14) . . ?
O11 Mo5 O19 72.37(11) . . ?
O15 Mo5 O19 88.85(12) . . ?
O18 Mo5 O19 74.49(11) . . ?
O23 Cu1 O22 90.79(13) 6_575 . ?
O23 Cu1 N1 173.77(16) 6_575 . ?
O22 Cu1 N1 92.90(14) . . ?
O23 Cu1 N2 92.32(14) 6_575 . ?
O22 Cu1 N2 176.73(14) . . ?
N1 Cu1 N2 83.92(16) . . ?
O2W Cu2 O1W 90.90(17) . . ?
O2W Cu2 N3 92.52(18) . . ?
O1W Cu2 N3 172.7(2) . . ?
O2W Cu2 N4 177.71(19) . . ?
O1W Cu2 N4 91.08(18) . . ?
N3 Cu2 N4 85.39(19) . . ?
O17 P1 O22 109.61(17) . . ?
O17 P1 O18 108.14(17) . . ?
O22 P1 O18 110.13(17) . . ?
O17 P1 O16 108.39(17) . . ?
O22 P1 O16 109.90(17) . . ?
O18 P1 O16 110.62(16) . . ?
O21 P2 O23 111.04(17) . . ?
O21 P2 O19 109.52(17) . . ?
O23 P2 O19 108.91(16) . . ?
O21 P2 O20 107.03(17) . . ?
O23 P2 O20 111.10(17) . . ?
O19 P2 O20 109.20(16) . . ?
Mo1 O11 Mo5 120.77(14) . . ?
Mo1 O12 Mo2 121.89(15) . . ?
Mo3 O13 Mo2 121.45(16) . . ?
Mo3 O14 Mo4 149.98(17) . . ?
Mo4 O15 Mo5 123.27(16) . . ?
P1 O16 Mo1 127.03(17) . . ?
P1 O16 Mo2 129.90(16) . . ?
Mo1 O16 Mo2 92.62(10) . . ?
P1 O17 Mo3 124.26(16) . . ?
P1 O18 Mo5 131.33(17) . . ?
P1 O18 Mo4 131.93(17) . . ?
Mo5 O18 Mo4 93.01(11) . . ?
P2 O19 Mo1 127.88(17) . . ?
P2 O19 Mo5 129.13(16) . . ?
Mo1 O19 Mo5 92.80(10) . . ?
P2 O20 Mo2 129.71(16) . . ?
P2 O20 Mo3 133.29(17) . . ?
Mo2 O20 Mo3 94.88(11) . . ?
P2 O21 Mo4 125.07(16) . . ?
P1 O22 Cu1 123.43(18) . . ?
P2 O23 Cu1 129.18(18) . 6_576 ?
C1 N1 Cu1 110.5(3) . . ?
C1 N1 H1C 124.7 . . ?
Cu1 N1 H1C 124.7 . . ?
C2 N2 Cu1 110.3(3) . . ?
C2 N2 H2C 124.9 . . ?
Cu1 N2 H2C 124.9 . . ?
C3 N3 Cu2 108.1(4) . . ?
C3 N3 H3C 125.9 . . ?
Cu2 N3 H3C 125.9 . . ?
C4 N4 Cu2 108.1(4) . . ?
C4 N4 H4C 125.9 . . ?
Cu2 N4 H4C 125.9 . . ?
C6 N6 H6C 120.0 . . ?
C6 N6 H6D 120.0 . . ?
H6C N6 H6D 120.0 . . ?
N1 C1 C2 108.1(4) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 108.7(4) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N3 C3 C4 108.5(5) . . ?
N3 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N3 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 N4 107.3(5) . . ?
C3 C4 H4A 110.2 . . ?
N4 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
N4 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C6 C5 N5 118.7(9) . . ?
C6 C5 N5' 132.1(9) . . ?
N5 C5 N5' 70.4(8) . . ?
C6 C5 H5A 107.6 . . ?
N5 C5 H5A 107.6 . . ?
N5' C5 H5A 113.6 . . ?
C6 C5 H5B 107.6 . . ?
N5 C5 H5B 107.6 . . ?
N5' C5 H5B 37.6 . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 H5C 103.6 . . ?
N5 C5 H5C 34.3 . . ?
N5' C5 H5C 103.0 . . ?
H5A C5 H5C 85.2 . . ?
H5B C5 H5C 140.6 . . ?
C6 C5 H5D 105.1 . . ?
N5 C5 H5D 124.0 . . ?
N5' C5 H5D 105.0 . . ?
H5A C5 H5D 20.8 . . ?
H5B C5 H5D 88.8 . . ?
H5C C5 H5D 105.7 . . ?
C5 N5 H5C 42.7 . . ?
C5 N5 H5E 120.0 . . ?
H5C N5 H5E 100.1 . . ?
C5 N5 H5F 120.0 . . ?
H5C N5 H5F 124.0 . . ?
H5E N5 H5F 120.0 . . ?
C5 N5' H5'A 120.0 . . ?
C5 N5' H5'B 120.0 . . ?
H5'A N5' H5'B 120.0 . . ?
C5 C6 N6 114.2(6) . . ?
C5 C6 H6A 108.7 . . ?
N6 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
N6 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.131
