#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4505500
loop_
_publ_author_name
'Liu, Ming-guan'
'Zhang, Peng-peng'
'Peng, Jun'
'Meng, Hua-xin'
'Wang, Xiang'
'Zhu, Min'
'Wang, Dan-dan'
'Meng, Cui-li'
'Alimaje, Kundawlet'
_publ_section_title
;
 Organic--Inorganic Hybrids Constructed from Mixed-Valence Multinuclear
 Copper Complexes and Templated by Keggin Polyoxometalates
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1273
_journal_paper_doi               10.1021/cg2012809
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C36 H37 Cu7 Mo12 N30 O48 P'
_chemical_formula_weight         3284.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.426(3)
_cell_angle_beta                 91.965(3)
_cell_angle_gamma                110.705(2)
_cell_formula_units_Z            1
_cell_length_a                   11.841(2)
_cell_length_b                   13.837(3)
_cell_length_c                   14.269(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2146.6(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.274
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1246P)²+24.8858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                5704
_reflns_number_total             7559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2012809_si_007.cif
_cod_data_source_block           pp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4505500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
P1 P 0.5000 0.0000 0.5000 0.0230(7) Uani 1 2 d S
Mo1 Mo 0.33592(10) -0.03702(8) 0.27469(8) 0.0397(3) Uani 1 1 d .
Mo2 Mo 0.66715(11) -0.15731(9) 0.41152(8) 0.0450(3) Uani 1 1 d .
Mo3 Mo 0.34246(10) -0.25872(8) 0.37062(8) 0.0430(3) Uani 1 1 d .
Mo4 Mo 0.17762(10) -0.10814(9) 0.47588(9) 0.0448(3) Uani 1 1 d .
Mo5 Mo 0.66122(12) 0.05334(9) 0.29696(8) 0.0478(3) Uani 1 1 d .
Mo6 Mo 0.50988(11) 0.22009(10) 0.39917(10) 0.0524(3) Uani 1 1 d .
Cu1 Cu 0.55105(13) 0.50207(13) 0.38211(9) 0.0401(4) Uani 1 1 d .
Cu2 Cu 1.0000 1.0000 0.0000 0.0460(6) Uani 1 2 d S
Cu3 Cu 0.68222(11) 0.53488(11) -0.00415(9) 0.0310(3) Uani 1 1 d .
Cu4 Cu 0.74677(12) 0.55580(11) -0.22049(9) 0.0310(3) Uani 1 1 d .
C1 C 1.0337(11) 1.0340(9) -0.2043(8) 0.040(3) Uani 1 1 d .
H1A H 1.0920 1.0993 -0.1781 0.048 Uiso 1 1 calc R
C2 C -0.1419(12) 0.3593(11) 0.3297(12) 0.057(4) Uani 1 1 d .
H2A H -0.2157 0.3505 0.3548 0.068 Uiso 1 1 calc R
C3 C -0.0405(12) 0.3779(11) 0.3901(10) 0.053(3) Uani 1 1 d .
H3A H -0.0450 0.3776 0.4550 0.064 Uiso 1 1 calc R
C4 C -0.0223(11) 0.3722(10) 0.1988(9) 0.046(3) Uani 1 1 d .
H4A H -0.0171 0.3693 0.1336 0.055 Uiso 1 1 calc R
C5 C 0.8931(11) 0.8769(8) -0.1836(8) 0.034(2) Uani 1 1 d .
C6 C 0.9556(11) 0.6327(11) 0.2812(9) 0.049(3) Uani 1 1 d .
H6A H 1.0062 0.6536 0.3379 0.058 Uiso 1 1 calc R
C7 C 1.0100(11) 1.0071(11) -0.3021(8) 0.043(3) Uani 1 1 d .
H7A H 1.0506 1.0532 -0.3411 0.051 Uiso 1 1 calc R
C8 C 0.7588(9) 0.5718(8) 0.1974(7) 0.027(2) Uani 1 1 d .
C9 C 0.9244(11) 0.6034(12) 0.1106(9) 0.050(3) Uani 1 1 d .
H9A H 0.9558 0.6041 0.0518 0.060 Uiso 1 1 calc R
C10 C 0.0675(10) 0.3968(9) 0.3510(8) 0.034(2) Uani 1 1 d .
C11 C 0.8390(11) 0.8156(9) -0.1130(8) 0.038(3) Uani 1 1 d .
C12 C 0.8299(10) 0.5997(9) 0.2818(8) 0.034(2) Uani 1 1 d .
H12A H 0.7950 0.5967 0.3391 0.041 Uiso 1 1 calc R
C13 C 0.1846(9) 0.4198(8) 0.4041(7) 0.027(2) Uani 1 1 d .
C14 C 1.0032(11) 0.6334(11) 0.1931(9) 0.050(3) Uani 1 1 d .
H14A H 1.0865 0.6537 0.1898 0.060 Uiso 1 1 calc R
C15 C 0.6266(9) 0.5412(7) 0.1862(7) 0.024(2) Uani 1 1 d .
C16 C -0.1363(12) 0.3536(12) 0.2334(11) 0.059(4) Uani 1 1 d .
H16A H -0.2056 0.3380 0.1923 0.071 Uiso 1 1 calc R
C17 C 0.8617(11) 0.8429(9) -0.2813(8) 0.038(3) Uani 1 1 d .
H17A H 0.8013 0.7781 -0.3058 0.046 Uiso 1 1 calc R
C18 C 0.9234(11) 0.9091(10) -0.3409(8) 0.039(3) Uani 1 1 d .
H18A H 0.9069 0.8879 -0.4068 0.047 Uiso 1 1 calc R
O01 O 0.7866(7) 0.5185(6) -0.1014(5) 0.0344(17) Uani 1 1 d .
O1 O 0.0289(8) -0.1568(8) 0.4615(8) 0.062(3) Uani 1 1 d .
O2 O 0.5023(9) -0.2386(12) 0.3498(8) 0.092(5) Uani 1 1 d .
O3 O 0.3821(9) 0.2072(13) 0.4780(8) 0.092(5) Uani 1 1 d .
O4 O 0.6666(13) -0.0768(7) 0.3099(7) 0.079(4) Uani 1 1 d .
O5 O 0.2146(9) -0.2265(7) 0.4299(7) 0.057(3) Uani 1 1 d .
O6 O 0.4961(12) -0.1145(10) 0.4770(9) 0.023(3) Uani 0.50 1 d P
O7 O 0.3365(10) -0.1766(8) 0.2811(7) 0.060(3) Uani 1 1 d .
O8 O 0.5006(9) -0.0195(8) 0.2432(11) 0.084(4) Uani 1 1 d .
O9 O 0.2083(13) 0.0382(7) 0.5228(7) 0.085(4) Uani 1 1 d .
O10 O 0.3833(9) 0.1036(8) 0.3116(11) 0.091(5) Uani 1 1 d .
O11 O 0.6192(9) 0.1737(7) 0.3291(11) 0.087(4) Uani 1 1 d .
O12 O 0.2104(13) -0.1162(8) 0.6027(8) 0.083(4) Uani 1 1 d .
O13 O 0.7396(8) -0.2318(7) 0.3633(7) 0.055(2) Uani 1 1 d .
O14 O 0.3818(13) -0.0047(10) 0.5453(10) 0.027(3) Uani 0.50 1 d P
O15 O 0.2588(11) -0.0630(10) 0.1676(7) 0.073(3) Uani 1 1 d .
O16 O 0.2134(10) -0.0650(8) 0.3535(8) 0.060(3) Uani 1 1 d .
O17 O 0.2645(9) -0.3787(6) 0.3101(7) 0.057(3) Uani 1 1 d .
O18 O 0.5141(9) 0.3205(7) 0.3476(7) 0.051(2) Uani 1 1 d .
O19 O 0.4951(13) 0.0366(11) 0.4034(10) 0.028(3) Uani 0.50 1 d P
O20 O 0.7353(9) 0.0784(8) 0.2022(7) 0.062(3) Uani 1 1 d .
O21 O 0.6224(10) 0.2857(12) 0.5040(8) 0.087(4) Uani 1 1 d .
O22 O 0.3928(13) -0.0668(11) 0.4363(10) 0.030(3) Uiso 0.50 1 d P
N1 N 0.4369(8) 0.5009(7) 0.1968(6) 0.0293(19) Uani 1 1 d .
N2 N 0.4544(8) 0.5066(7) 0.1080(6) 0.0277(19) Uani 1 1 d .
N3 N 0.5742(8) 0.5342(7) 0.1003(6) 0.0286(19) Uani 1 1 d .
N4 N 0.8041(8) 0.5734(8) 0.1135(6) 0.035(2) Uani 1 1 d .
N5 N 0.7623(10) 0.7167(7) -0.1234(7) 0.041(2) Uani 1 1 d .
N6 N 0.7401(10) 0.7036(8) -0.0326(7) 0.043(2) Uani 1 1 d .
N7 N 0.8014(10) 0.7898(8) 0.0299(7) 0.049(3) Uani 1 1 d .
N8 N 0.8640(10) 0.8619(8) -0.0213(7) 0.045(3) Uani 1 1 d .
N9 N 0.9771(9) 0.9708(7) -0.1450(6) 0.035(2) Uani 1 1 d .
N10 N 0.3782(8) 0.4605(7) 0.4192(6) 0.0286(19) Uani 1 1 d .
N11 N 0.3359(8) 0.4594(7) 0.5046(6) 0.0293(19) Uani 1 1 d .
N12 N 0.5430(8) 0.5224(7) 0.2492(6) 0.0274(19) Uani 1 1 d .
N13 N 0.2820(8) 0.4340(7) 0.3554(6) 0.031(2) Uani 1 1 d .
N14 N 0.2151(9) 0.4343(8) 0.4962(7) 0.040(2) Uani 1 1 d .
N15 N 0.0792(8) 0.3937(7) 0.2557(6) 0.032(2) Uani 1 1 d .
OW1 O 0.8563(12) 1.1005(10) 0.0223(9) 0.082(3) Uiso 1 1 d .
OW2 O 0.6174(17) 0.3429(14) 0.0064(13) 0.126(6) Uiso 1 1 d .
OW3 O 0.4479(19) 0.2312(15) -0.1428(14) 0.141(6) Uiso 1 1 d .
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'
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
O22 P1 O22 180.0(10) . 2_656
O22 P1 O14 68.2(8) . .
O22 P1 O14 111.8(8) 2_656 .
O22 P1 O14 111.8(8) . 2_656
O22 P1 O14 68.2(8) 2_656 2_656
O14 P1 O14 180.0(9) . 2_656
O22 P1 O19 67.2(8) . .
O22 P1 O19 112.8(8) 2_656 .
O14 P1 O19 107.6(7) . .
O14 P1 O19 72.4(7) 2_656 .
O22 P1 O19 112.8(8) . 2_656
O22 P1 O19 67.2(8) 2_656 2_656
O14 P1 O19 72.4(7) . 2_656
O14 P1 O19 107.6(7) 2_656 2_656
O19 P1 O19 180.000(3) . 2_656
O22 P1 O6 69.3(7) . .
O22 P1 O6 110.7(7) 2_656 .
O14 P1 O6 106.5(7) . .
O14 P1 O6 73.5(7) 2_656 .
O19 P1 O6 107.1(7) . .
O19 P1 O6 72.9(7) 2_656 .
O22 P1 O6 110.7(7) . 2_656
O22 P1 O6 69.3(7) 2_656 2_656
O14 P1 O6 73.5(7) . 2_656
O14 P1 O6 106.5(7) 2_656 2_656
O19 P1 O6 72.9(7) . 2_656
O19 P1 O6 107.1(7) 2_656 2_656
O6 P1 O6 180.0(2) . 2_656
O15 Mo1 O10 104.5(6) . .
O15 Mo1 O16 102.0(6) . .
O10 Mo1 O16 93.8(5) . .
O15 Mo1 O7 99.7(5) . .
O10 Mo1 O7 155.2(6) . .
O16 Mo1 O7 86.5(4) . .
O15 Mo1 O8 103.0(6) . .
O10 Mo1 O8 89.4(4) . .
O16 Mo1 O8 153.2(6) . .
O7 Mo1 O8 79.7(4) . .
O15 Mo1 O19 161.8(6) . .
O10 Mo1 O19 65.9(6) . .
O16 Mo1 O19 94.4(5) . .
O7 Mo1 O19 89.3(5) . .
O8 Mo1 O19 62.8(5) . .
O13 Mo2 O3 104.2(6) . 2_656
O13 Mo2 O9 103.1(5) . 2_656
O3 Mo2 O9 93.4(6) 2_656 2_656
O13 Mo2 O2 100.2(5) . .
O3 Mo2 O2 88.5(5) 2_656 .
O9 Mo2 O2 155.4(6) 2_656 .
O13 Mo2 O4 100.2(5) . .
O3 Mo2 O4 154.8(6) 2_656 .
O9 Mo2 O4 87.1(4) 2_656 .
O2 Mo2 O4 81.1(5) . .
O13 Mo2 O6 157.5(5) . .
O3 Mo2 O6 64.8(5) 2_656 .
O9 Mo2 O6 97.4(5) 2_656 .
O2 Mo2 O6 61.4(5) . .
O4 Mo2 O6 90.1(5) . .
O13 Mo2 O14 157.7(5) . 2_656
O3 Mo2 O14 94.7(6) 2_656 2_656
O9 Mo2 O14 63.6(5) 2_656 2_656
O2 Mo2 O14 91.9(5) . 2_656
O4 Mo2 O14 63.0(5) . 2_656
O6 Mo2 O14 43.8(5) . 2_656
O17 Mo3 O2 104.0(6) . .
O17 Mo3 O7 101.6(5) . .
O2 Mo3 O7 89.9(5) . .
O17 Mo3 O5 99.8(5) . .
O2 Mo3 O5 155.7(6) . .
O7 Mo3 O5 89.7(4) . .
O17 Mo3 O21 102.3(6) . 2_656
O2 Mo3 O21 87.6(4) . 2_656
O7 Mo3 O21 155.9(6) . 2_656
O5 Mo3 O21 83.0(4) . 2_656
O17 Mo3 O6 160.9(5) . .
O2 Mo3 O6 63.8(6) . .
O7 Mo3 O6 93.3(5) . .
O5 Mo3 O6 92.0(4) . .
O21 Mo3 O6 64.2(5) 2_656 .
O17 Mo3 O22 158.5(5) . .
O2 Mo3 O22 92.7(6) . .
O7 Mo3 O22 64.5(4) . .
O5 Mo3 O22 65.4(4) . .
O21 Mo3 O22 91.7(6) 2_656 .
O6 Mo3 O22 40.5(4) . .
O1 Mo4 O5 101.5(5) . .
O1 Mo4 O12 102.2(6) . .
O5 Mo4 O12 92.2(4) . .
O1 Mo4 O9 101.1(6) . .
O5 Mo4 O9 157.1(6) . .
O12 Mo4 O9 86.1(4) . .
O1 Mo4 O16 100.7(5) . .
O5 Mo4 O16 87.8(4) . .
O12 Mo4 O16 156.6(6) . .
O9 Mo4 O16 84.8(5) . .
O1 Mo4 O14 160.6(5) . .
O5 Mo4 O14 93.8(5) . .
O12 Mo4 O14 65.0(5) . .
O9 Mo4 O14 64.8(5) . .
O16 Mo4 O14 91.6(5) . .
O1 Mo4 O22 159.3(5) . .
O5 Mo4 O22 65.9(4) . .
O12 Mo4 O22 95.0(6) . .
O9 Mo4 O22 91.4(6) . .
O16 Mo4 O22 63.8(4) . .
O14 Mo4 O22 39.9(5) . .
O20 Mo5 O4 102.7(5) . .
O20 Mo5 O8 102.7(6) . .
O4 Mo5 O8 87.0(5) . .
O20 Mo5 O11 101.6(6) . .
O4 Mo5 O11 155.7(6) . .
O8 Mo5 O11 87.4(5) . .
O20 Mo5 O12 101.3(6) . 2_656
O4 Mo5 O12 88.0(4) . 2_656
O8 Mo5 O12 156.0(6) . 2_656
O11 Mo5 O12 87.6(5) . 2_656
O20 Mo5 O14 159.1(5) . 2_656
O4 Mo5 O14 64.7(5) . 2_656
O8 Mo5 O14 93.6(6) . 2_656
O11 Mo5 O14 92.1(6) . 2_656
O12 Mo5 O14 63.2(5) 2_656 2_656
O20 Mo5 O19 157.7(5) . .
O4 Mo5 O19 92.6(5) . .
O8 Mo5 O19 61.6(5) . .
O11 Mo5 O19 64.1(5) . .
O12 Mo5 O19 95.2(6) 2_656 .
O14 Mo5 O19 43.2(4) 2_656 .
O18 Mo6 O21 102.1(5) . .
O18 Mo6 O11 99.7(5) . .
O21 Mo6 O11 93.0(6) . .
O18 Mo6 O3 103.3(5) . .
O21 Mo6 O3 90.4(5) . .
O11 Mo6 O3 155.4(6) . .
O18 Mo6 O10 100.1(5) . .
O21 Mo6 O10 157.7(6) . .
O11 Mo6 O10 84.6(5) . .
O3 Mo6 O10 83.1(5) . .
O18 Mo6 O6 160.7(4) . 2_656
O21 Mo6 O6 64.5(5) . 2_656
O11 Mo6 O6 95.0(5) . 2_656
O3 Mo6 O6 64.7(5) . 2_656
O10 Mo6 O6 93.6(5) . 2_656
O18 Mo6 O19 155.6(5) . .
O21 Mo6 O19 97.2(6) . .
O11 Mo6 O19 64.2(5) . .
O3 Mo6 O19 91.2(6) . .
O10 Mo6 O19 61.8(5) . .
O6 Mo6 O19 43.7(4) 2_656 .
N11 Cu1 N12 141.3(4) 2_666 .
N11 Cu1 N10 109.8(3) 2_666 .
N12 Cu1 N10 106.2(3) . .
N11 Cu1 O18 98.8(3) 2_666 .
N12 Cu1 O18 97.0(3) . .
N10 Cu1 O18 86.2(3) . .
N8 Cu2 N8 180.000(2) . 2_775
N8 Cu2 N9 80.9(4) . .
N8 Cu2 N9 99.1(4) 2_775 .
N8 Cu2 N9 99.1(4) . 2_775
N8 Cu2 N9 80.9(4) 2_775 2_775
N9 Cu2 N9 180.000(2) . 2_775
O01 Cu3 N3 172.6(4) . .
O01 Cu3 N2 88.4(3) . 2_665
N3 Cu3 N2 93.5(3) . 2_665
O01 Cu3 N4 98.8(3) . .
N3 Cu3 N4 79.1(4) . .
N2 Cu3 N4 172.5(4) 2_665 .
O01 Cu3 N6 83.8(4) . .
N3 Cu3 N6 103.4(4) . .
N2 Cu3 N6 87.9(4) 2_665 .
N4 Cu3 N6 94.8(4) . .
O01 Cu4 N13 166.4(4) . 2_665
O01 Cu4 N15 94.8(3) . 2_665
N13 Cu4 N15 79.9(4) 2_665 2_665
O01 Cu4 N1 89.2(3) . 2_665
N13 Cu4 N1 95.5(4) 2_665 2_665
N15 Cu4 N1 175.1(3) 2_665 2_665
O01 Cu4 N5 84.8(3) . .
N13 Cu4 N5 108.1(4) 2_665 .
N15 Cu4 N5 95.9(4) 2_665 .
N1 Cu4 N5 87.2(4) 2_665 .
N9 C1 C7 123.4(11) . .
C16 C2 C3 121.1(13) . .
C10 C3 C2 117.4(12) . .
N15 C4 C16 122.8(12) . .
N9 C5 C17 123.2(10) . .
N9 C5 C11 112.9(10) . .
C17 C5 C11 123.9(10) . .
C14 C6 C12 118.1(11) . .
C1 C7 C18 118.0(11) . .
N4 C8 C12 122.7(10) . .
N4 C8 C15 111.4(9) . .
C12 C8 C15 125.9(10) . .
N4 C9 C14 121.6(11) . .
C3 C10 N15 124.0(11) . .
C3 C10 C13 125.2(11) . .
N15 C10 C13 110.8(9) . .
N8 C11 N5 111.2(10) . .
N8 C11 C5 118.4(10) . .
N5 C11 C5 130.4(10) . .
C8 C12 C6 119.3(11) . .
N14 C13 N13 110.8(10) . .
N14 C13 C10 130.8(10) . .
N13 C13 C10 118.3(9) . .
C6 C14 C9 118.9(11) . .
N3 C15 N12 110.1(9) . .
N3 C15 C8 117.7(9) . .
N12 C15 C8 132.1(9) . .
C2 C16 C4 117.8(12) . .
C5 C17 C18 117.6(11) . .
C7 C18 C17 119.9(11) . .
Cu3 O01 Cu4 113.6(4) . .
Mo3 O2 Mo2 139.7(8) . .
Mo2 O3 Mo6 139.1(7) 2_656 .
Mo5 O4 Mo2 138.8(6) . .
Mo4 O5 Mo3 138.4(5) . .
P1 O6 O22 52.7(6) . .
P1 O6 O19 53.6(6) . 2_656
O22 O6 O19 89.5(9) . 2_656
P1 O6 Mo3 125.4(7) . .
O22 O6 Mo3 72.7(7) . .
O19 O6 Mo3 136.4(8) 2_656 .
P1 O6 Mo6 122.7(7) . 2_656
O22 O6 Mo6 131.4(8) . 2_656
O19 O6 Mo6 69.2(6) 2_656 2_656
Mo3 O6 Mo6 93.0(5) . 2_656
P1 O6 Mo2 121.9(7) . .
O22 O6 Mo2 135.4(9) . .
O19 O6 Mo2 124.1(8) 2_656 .
Mo3 O6 Mo2 94.2(4) . .
Mo6 O6 Mo2 90.7(4) 2_656 .
Mo3 O7 Mo1 140.1(6) . .
Mo5 O8 Mo1 139.2(7) . .
Mo2 O9 Mo4 139.0(8) 2_656 .
Mo1 O10 Mo6 139.2(8) . .
Mo6 O11 Mo5 140.7(7) . .
Mo4 O12 Mo5 138.9(8) . 2_656
P1 O14 O22 53.2(7) . .
P1 O14 O19 53.9(6) . 2_656
O22 O14 O19 90.7(9) . 2_656
P1 O14 Mo4 126.5(7) . .
O22 O14 Mo4 73.4(7) . .
O19 O14 Mo4 133.8(8) 2_656 .
P1 O14 Mo5 123.0(7) . 2_656
O22 O14 Mo5 136.2(8) . 2_656
O19 O14 Mo5 69.1(6) 2_656 2_656
Mo4 O14 Mo5 92.7(5) . 2_656
P1 O14 Mo2 120.7(7) . 2_656
O22 O14 Mo2 128.5(9) . 2_656
O19 O14 Mo2 129.0(8) 2_656 2_656
Mo4 O14 Mo2 92.5(5) . 2_656
Mo5 O14 Mo2 92.5(4) 2_656 2_656
Mo1 O16 Mo4 140.7(6) . .
Mo6 O18 Cu1 142.1(5) . .
P1 O19 O22 53.6(7) . .
P1 O19 O14 53.7(6) . 2_656
O22 O19 O14 90.6(9) . 2_656
P1 O19 O6 53.5(6) . 2_656
O22 O19 O6 89.4(9) . 2_656
O14 O19 O6 85.0(8) 2_656 2_656
P1 O19 Mo1 127.6(8) . .
O22 O19 Mo1 74.1(7) . .
O14 O19 Mo1 138.4(8) 2_656 .
O6 O19 Mo1 131.9(8) 2_656 .
P1 O19 Mo6 120.6(7) . .
O22 O19 Mo6 134.6(9) . .
O14 O19 Mo6 123.3(8) 2_656 .
O6 O19 Mo6 67.2(6) 2_656 .
Mo1 O19 Mo6 92.8(5) . .
P1 O19 Mo5 121.4(7) . .
O22 O19 Mo5 132.4(9) . .
O14 O19 Mo5 67.7(6) 2_656 .
O6 O19 Mo5 127.6(8) 2_656 .
Mo1 O19 Mo5 94.3(5) . .
Mo6 O19 Mo5 91.0(5) . .
Mo6 O21 Mo3 137.8(8) . 2_656
P1 O22 O14 58.6(7) . .
P1 O22 O19 59.2(7) . .
O14 O22 O19 96.7(10) . .
P1 O22 O6 58.0(7) . .
O14 O22 O6 94.0(9) . .
O19 O22 O6 95.3(10) . .
P1 O22 Mo4 125.3(8) . .
O14 O22 Mo4 66.7(7) . .
O19 O22 Mo4 133.5(9) . .
O6 O22 Mo4 127.6(9) . .
P1 O22 Mo3 124.7(8) . .
O14 O22 Mo3 130.9(9) . .
O19 O22 Mo3 128.4(9) . .
O6 O22 Mo3 66.8(6) . .
Mo4 O22 Mo3 89.2(5) . .
N2 N1 N12 110.6(8) . .
N2 N1 Cu4 113.5(7) . 2_665
N12 N1 Cu4 135.4(6) . 2_665
N1 N2 N3 107.9(8) . .
N1 N2 Cu3 123.0(7) . 2_665
N3 N2 Cu3 128.8(6) . 2_665
C15 N3 N2 106.8(8) . .
C15 N3 Cu3 114.0(7) . .
N2 N3 Cu3 137.3(6) . .
C8 N4 C9 119.4(10) . .
C8 N4 Cu3 116.4(7) . .
C9 N4 Cu3 124.1(8) . .
C11 N5 N6 103.9(9) . .
C11 N5 Cu4 134.6(8) . .
N6 N5 Cu4 110.6(7) . .
N7 N6 N5 111.4(9) . .
N7 N6 Cu3 125.5(8) . .
N5 N6 Cu3 116.8(7) . .
N6 N7 N8 106.3(9) . .
C11 N8 N7 107.2(9) . .
C11 N8 Cu2 112.6(8) . .
N7 N8 Cu2 138.8(7) . .
C1 N9 C5 117.8(10) . .
C1 N9 Cu2 128.0(8) . .
C5 N9 Cu2 114.2(7) . .
N11 N10 N13 106.4(8) . .
N11 N10 Cu1 130.9(7) . .
N13 N10 Cu1 122.6(6) . .
N10 N11 N14 110.7(8) . .
N10 N11 Cu1 119.2(7) . 2_666
N14 N11 Cu1 130.0(7) . 2_666
C15 N12 N1 104.5(8) . .
C15 N12 Cu1 132.2(7) . .
N1 N12 Cu1 122.5(7) . .
C13 N13 N10 107.2(8) . .
C13 N13 Cu4 114.1(7) . 2_665
N10 N13 Cu4 136.6(7) . 2_665
C13 N14 N11 104.9(9) . .
C4 N15 C10 116.7(10) . .
C4 N15 Cu4 127.4(8) . 2_665
C10 N15 Cu4 115.2(7) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O22 1.452(14) .
P1 O22 1.452(15) 2_656
P1 O14 1.547(14) .
P1 O14 1.547(14) 2_656
P1 O19 1.550(14) .
P1 O19 1.550(14) 2_656
P1 O6 1.548(13) .
P1 O6 1.548(13) 2_656
Mo1 O15 1.670(9) .
Mo1 O10 1.803(10) .
Mo1 O16 1.838(9) .
Mo1 O7 1.951(9) .
Mo1 O8 1.955(10) .
Mo1 O19 2.399(15) .
Mo2 O13 1.645(8) .
Mo2 O3 1.853(10) 2_656
Mo2 O9 1.858(11) 2_656
Mo2 O2 1.964(12) .
Mo2 O4 1.969(10) .
Mo2 O6 2.475(13) .
Mo2 O14 2.496(12) 2_656
Mo3 O17 1.657(8) .
Mo3 O2 1.856(10) .
Mo3 O7 1.858(10) .
Mo3 O5 1.910(9) .
Mo3 O21 1.946(10) 2_656
Mo3 O6 2.418(13) .
Mo3 O22 2.513(14) .
Mo4 O1 1.640(9) .
Mo4 O5 1.866(9) .
Mo4 O12 1.868(11) .
Mo4 O9 1.923(9) .
Mo4 O16 1.948(10) .
Mo4 O14 2.408(14) .
Mo4 O22 2.512(15) .
Mo5 O20 1.655(9) .
Mo5 O4 1.862(9) .
Mo5 O8 1.874(11) .
Mo5 O11 1.893(9) .
Mo5 O12 1.904(11) 2_656
Mo5 O14 2.472(14) 2_656
Mo5 O19 2.496(14) .
Mo6 O18 1.662(8) .
Mo6 O21 1.844(12) .
Mo6 O11 1.885(11) .
Mo6 O3 1.892(10) .
Mo6 O10 1.977(12) .
Mo6 O6 2.458(14) 2_656
Mo6 O19 2.493(14) .
Cu1 N11 1.938(9) 2_666
Cu1 N12 1.967(8) .
Cu1 N10 2.036(9) .
Cu1 O18 2.355(9) .
Cu2 N8 1.985(10) .
Cu2 N8 1.985(10) 2_775
Cu2 N9 2.032(9) .
Cu2 N9 2.032(9) 2_775
Cu3 O01 1.928(7) .
Cu3 N3 1.996(8) .
Cu3 N2 2.010(8) 2_665
Cu3 N4 2.045(9) .
Cu3 N6 2.299(10) .
Cu4 O01 1.944(7) .
Cu4 N13 1.980(9) 2_665
Cu4 N15 2.038(9) 2_665
Cu4 N1 2.095(9) 2_665
Cu4 N5 2.365(10) .
C1 N9 1.340(14) .
C1 C7 1.376(17) .
C2 C16 1.37(2) .
C2 C3 1.37(2) .
C3 C10 1.369(17) .
C4 N15 1.339(15) .
C4 C16 1.405(19) .
C5 N9 1.340(14) .
C5 C17 1.388(16) .
C5 C11 1.444(15) .
C6 C14 1.395(19) .
C6 C12 1.394(17) .
C7 C18 1.388(18) .
C8 N4 1.328(14) .
C8 C12 1.362(14) .
C8 C15 1.466(14) .
C9 N4 1.339(15) .
C9 C14 1.385(17) .
C10 N15 1.368(14) .
C10 C13 1.460(15) .
C11 N8 1.332(14) .
C11 N5 1.328(14) .
C13 N14 1.314(14) .
C13 N13 1.339(13) .
C15 N3 1.328(12) .
C15 N12 1.346(13) .
C17 C18 1.387(17) .
O3 Mo2 1.853(10) 2_656
O6 O22 1.708(19) .
O6 O19 1.841(19) 2_656
O6 Mo6 2.458(14) 2_656
O9 Mo2 1.858(11) 2_656
O12 Mo5 1.904(11) 2_656
O14 O22 1.68(2) .
O14 O19 1.829(19) 2_656
O14 Mo5 2.472(14) 2_656
O14 Mo2 2.496(12) 2_656
O19 O22 1.66(2) .
O19 O14 1.829(19) 2_656
O19 O6 1.841(19) 2_656
O21 Mo3 1.946(10) 2_656
N1 N2 1.303(11) .
N1 N12 1.350(12) .
N1 Cu4 2.095(9) 2_665
N2 N3 1.346(12) .
N2 Cu3 2.010(8) 2_665
N5 N6 1.360(13) .
N6 N7 1.319(13) .
N7 N8 1.353(14) .
N10 N11 1.333(11) .
N10 N13 1.335(12) .
N11 N14 1.343(13) .
N11 Cu1 1.938(9) 2_666
N13 Cu4 1.980(9) 2_665
N15 Cu4 2.038(9) 2_665
