#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219866.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_7219866
loop_
_publ_author_name
'Wang, Xiu-Li'
'Li, Tian-Jiao'
'Tian, Ai-Xiang'
'Li, Na'
'Yang, Yang'
'Ning, Ya-Li'
'Hou, Xue'
_publ_section_title
;
 Influence of N-donor sites in 5-(x-pyridyl)-1H-tetrazole ligands (x = 2,
 4) on assembly of polyoxometalate-based compounds modified by
 multinuclear metal clusters and infinite chains
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3257
_journal_paper_doi               10.1039/C4CE02438A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H41 Cu5 Mo12 N30 O48 P'
_chemical_formula_weight         3161.94
_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
_audit_update_record
;
2015-02-25 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.086(2)
_cell_angle_beta                 111.688(2)
_cell_angle_gamma                105.602(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1224(15)
_cell_length_b                   13.4764(15)
_cell_length_c                   14.2227(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1904.2(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.6116
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             1515
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         6678
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                4537
_reflns_number_total             6678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02438a2.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
'Adding full bibliography for 7219865--7219868.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219866
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
Cu1 Cu -0.46761(10) 0.44966(8) 0.12578(8) 0.0241(3) Uani 1 1 d .
P1 P -1.0000 0.0000 -0.5000 0.0170(6) Uani 1 2 d S
O1 O -0.8787(9) 0.0893(8) -0.4664(8) 0.016(2) Uani 0.50 1 d P
O1W O -0.5069(7) 0.4933(6) 0.2523(5) 0.0512(19) Uani 1 1 d .
O1' O -1.0796(10) 0.0526(8) -0.4463(8) 0.018(2) Uani 0.50 1 d P
O3W O -0.4694(13) 0.2206(9) 0.3536(9) 0.132(5) Uani 1 1 d .
O2 O -1.0936(10) -0.0504(8) -0.6253(8) 0.015(2) Uani 0.50 1 d PU
O2' O -1.0088(10) 0.0954(8) -0.5352(8) 0.018(2) Uani 0.50 1 d P
O2W O -0.4924(7) 0.0127(6) 0.2331(6) 0.055(2) Uani 1 1 d .
O3 O -0.9727(6) 0.2080(5) -0.1252(5) 0.0356(16) Uani 1 1 d .
O4W O -0.5430(14) 0.3908(13) 0.3848(10) 0.149(6) Uani 1 1 d .
O4 O -0.8150(7) -0.3038(6) -0.5362(6) 0.0464(18) Uani 1 1 d .
O5 O -1.0359(7) -0.2882(7) -0.5343(6) 0.065(3) Uani 1 1 d .
O6 O -1.2323(10) -0.3798(6) -0.4897(7) 0.081(3) Uani 1 1 d .
O7 O -1.3543(7) -0.1289(6) -0.6205(5) 0.0450(18) Uani 1 1 d .
O8 O -1.2897(9) -0.0704(6) -0.7632(8) 0.076(3) Uani 1 1 d .
O9 O -1.4169(8) -0.0752(8) -0.4540(7) 0.072(3) Uani 1 1 d .
O10 O -1.0204(7) -0.1797(7) -0.3465(6) 0.067(3) Uani 1 1 d .
O11 O -1.1945(10) -0.2260(6) -0.7812(9) 0.087(3) Uani 1 1 d .
O12 O -0.8092(7) -0.1401(7) -0.3713(6) 0.064(2) Uani 1 1 d .
O13 O -1.2463(7) -0.1737(6) -0.4485(5) 0.0486(19) Uani 1 1 d .
O14 O -1.2611(10) 0.0851(7) -0.4905(7) 0.108(4) Uani 1 1 d .
O15 O -0.9217(9) 0.0337(6) -0.2169(9) 0.081(3) Uani 1 1 d U
O16 O -1.2647(7) -0.2841(6) -0.6400(5) 0.0479(19) Uani 1 1 d .
O17 O -1.0321(9) 0.2316(6) -0.3245(7) 0.087(3) Uani 1 1 d U
O18 O -1.1516(9) 0.0378(6) -0.3212(7) 0.090(3) Uani 1 1 d U
O19 O -0.7872(6) -0.0963(6) -0.1633(6) 0.050(2) Uani 1 1 d .
O20 O -1.4488(7) -0.2924(5) -0.8285(5) 0.056(2) Uani 1 1 d .
N1 N -0.2974(7) 0.4540(5) 0.2232(6) 0.0242(16) Uani 1 1 d .
N2 N -0.3624(6) 0.5138(5) 0.0590(5) 0.0203(15) Uani 1 1 d .
N3 N -0.3734(6) 0.5430(5) -0.0259(5) 0.0223(16) Uani 1 1 d .
N4 N -0.2651(7) 0.5636(6) -0.0327(6) 0.0259(16) Uani 1 1 d .
N5 N -0.1798(7) 0.5482(6) 0.0491(6) 0.0244(16) Uani 1 1 d .
N6 N -0.7384(7) 0.0390(5) 0.0808(6) 0.0266(17) Uani 1 1 d .
N7 N -0.5224(6) 0.2631(5) 0.0527(6) 0.0193(15) Uani 1 1 d .
N8 N -0.4342(6) 0.2393(5) 0.0266(5) 0.0196(15) Uani 1 1 d .
N9 N -0.4503(6) 0.1350(5) 0.0129(5) 0.0167(14) Uani 1 1 d U
N10 N -0.5510(6) 0.0878(5) 0.0294(5) 0.0166(14) Uani 1 1 d .
N11 N -0.8600(6) -0.4613(5) 0.1519(6) 0.0232(16) Uani 1 1 d .
N12 N -0.8822(7) -0.3442(5) 0.0273(6) 0.0237(16) Uani 1 1 d .
N13 N -0.8645(7) -0.2743(6) -0.0229(6) 0.0299(18) Uani 1 1 d .
N14 N -0.7546(7) -0.1896(5) 0.0470(6) 0.0260(17) Uani 1 1 d .
N15 N -0.6979(7) -0.1987(6) 0.1439(6) 0.0316(18) Uani 1 1 d .
Mo1 Mo -0.87640(11) -0.20788(8) -0.52807(8) 0.0522(3) Uani 1 1 d .
Mo2 Mo -1.28653(9) -0.05243(8) -0.47021(8) 0.0467(3) Uani 1 1 d .
Mo3 Mo -0.98066(11) 0.14459(7) -0.24420(7) 0.0465(3) Uani 1 1 d .
Mo4 Mo -1.16052(8) -0.26106(7) -0.49566(7) 0.0381(2) Uani 1 1 d .
Mo5 Mo -0.85529(9) -0.06645(7) -0.27075(7) 0.0374(2) Uani 1 1 d .
Mo6 Mo -1.30509(8) -0.19698(6) -0.72745(7) 0.0322(2) Uani 1 1 d .
C1 C -0.2421(8) 0.5199(6) 0.1046(7) 0.0234(19) Uani 1 1 d .
C2 C -0.2014(8) 0.4902(6) 0.1990(7) 0.0212(18) Uani 1 1 d .
C3 C -0.0790(9) 0.4937(8) 0.2563(8) 0.035(2) Uani 1 1 d .
H3A H -0.0123 0.5244 0.2412 0.042 Uiso 1 1 calc R
C4 C -0.0581(10) 0.4511(8) 0.3357(8) 0.045(3) Uani 1 1 d .
H4A H 0.0219 0.4487 0.3726 0.054 Uiso 1 1 calc R
C5 C -0.1559(10) 0.4119(8) 0.3601(8) 0.044(3) Uani 1 1 d .
H5A H -0.1427 0.3823 0.4135 0.052 Uiso 1 1 calc R
C6 C -0.2736(10) 0.4161(8) 0.3061(8) 0.040(2) Uani 1 1 d .
H6A H -0.3380 0.3930 0.3260 0.048 Uiso 1 1 calc R
C7 C -0.5944(7) 0.1674(6) 0.0531(6) 0.0170(17) Uani 1 1 d .
C8 C -0.6999(8) 0.1430(6) 0.0792(7) 0.0199(18) Uani 1 1 d .
C9 C -0.7589(9) 0.2136(7) 0.1004(8) 0.036(2) Uani 1 1 d .
H9A H -0.7358 0.2817 0.0931 0.044 Uiso 1 1 calc R
C10 C -0.8523(12) 0.1832(9) 0.1327(11) 0.060(4) Uani 1 1 d .
H10A H -0.8929 0.2301 0.1479 0.072 Uiso 1 1 calc R
C11 C -0.8838(13) 0.0819(9) 0.1418(13) 0.073(4) Uani 1 1 d .
H11A H -0.9425 0.0613 0.1680 0.087 Uiso 1 1 calc R
C12 C -0.8278(11) 0.0097(8) 0.1120(11) 0.054(3) Uani 1 1 d .
H12A H -0.8541 -0.0609 0.1140 0.064 Uiso 1 1 calc R
C13 C -0.7800(8) -0.2961(6) 0.1281(7) 0.027(2) Uani 1 1 d .
C14 C -0.7644(8) -0.3555(7) 0.2001(7) 0.029(2) Uani 1 1 d .
C15 C -0.6617(10) -0.3154(8) 0.3034(8) 0.044(3) Uani 1 1 d .
H15A H -0.5988 -0.2423 0.3354 0.052 Uiso 1 1 calc R
C16 C -0.6531(10) -0.3837(9) 0.3585(9) 0.047(3) Uani 1 1 d .
H16A H -0.5831 -0.3584 0.4282 0.056 Uiso 1 1 calc R
C17 C -0.7495(10) -0.4917(9) 0.3101(9) 0.042(3) Uani 1 1 d .
H17A H -0.7451 -0.5388 0.3477 0.050 Uiso 1 1 calc R
C18 C -0.8517(9) -0.5288(7) 0.2063(8) 0.030(2) Uani 1 1 d .
H18A H -0.9155 -0.6016 0.1735 0.037 Uiso 1 1 calc R
Cu2 Cu -0.64921(10) -0.05573(7) 0.03305(9) 0.0223(3) Uani 1 1 d .
Cu3 Cu -1.0000 -0.5000 0.0000 0.0310(4) Uani 1 2 d S
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
N3 Cu1 N1 174.3(3) 2_465 .
N3 Cu1 N2 93.9(3) 2_465 .
N1 Cu1 N2 80.8(3) . .
N3 Cu1 O1W 90.9(3) 2_465 .
N1 Cu1 O1W 92.0(3) . .
N2 Cu1 O1W 142.1(3) . .
N3 Cu1 N7 100.0(2) 2_465 .
N1 Cu1 N7 83.5(2) . .
N2 Cu1 N7 104.7(2) . .
O1W Cu1 N7 111.4(3) . .
O1 P1 O1 180.0 2_354 .
O1 P1 O2' 63.6(5) 2_354 2_354
O1 P1 O2' 116.4(5) . 2_354
O1 P1 O2' 116.4(5) 2_354 .
O1 P1 O2' 63.6(5) . .
O2' P1 O2' 180.0 2_354 .
O1 P1 O2 113.6(5) 2_354 2_354
O1 P1 O2 66.4(5) . 2_354
O2' P1 O2 71.5(5) 2_354 2_354
O2' P1 O2 108.5(5) . 2_354
O1 P1 O2 66.4(5) 2_354 .
O1 P1 O2 113.6(5) . .
O2' P1 O2 108.5(5) 2_354 .
O2' P1 O2 71.5(5) . .
O2 P1 O2 180.0 2_354 .
O1 P1 O1' 108.5(5) 2_354 2_354
O1 P1 O1' 71.5(5) . 2_354
O2' P1 O1' 74.1(5) 2_354 2_354
O2' P1 O1' 105.9(5) . 2_354
O2 P1 O1' 102.8(5) 2_354 2_354
O2 P1 O1' 77.2(5) . 2_354
O1 P1 O1' 71.5(5) 2_354 .
O1 P1 O1' 108.5(5) . .
O2' P1 O1' 105.9(5) 2_354 .
O2' P1 O1' 74.1(5) . .
O2 P1 O1' 77.2(5) 2_354 .
O2 P1 O1' 102.9(5) . .
O1' P1 O1' 180.0 2_354 .
P1 O1 O2' 60.5(5) . .
P1 O1 O2 59.9(5) . 2_354
O2' O1 O2 102.0(8) . 2_354
P1 O1 O1' 59.1(5) . 2_354
O2' O1 O1' 96.4(7) . 2_354
O2 O1 O1' 92.3(7) 2_354 2_354
P1 O1 Mo4 129.2(5) . 2_354
O2' O1 Mo4 68.7(5) . 2_354
O2 O1 Mo4 137.0(6) 2_354 2_354
O1' O1 Mo4 129.7(6) 2_354 2_354
P1 O1 Mo6 125.7(6) . 2_354
O2' O1 Mo6 135.8(7) . 2_354
O2 O1 Mo6 65.8(5) 2_354 2_354
O1' O1 Mo6 125.1(6) 2_354 2_354
Mo4 O1 Mo6 91.3(3) 2_354 2_354
P1 O1' O1 49.3(4) . 2_354
P1 O1' Mo2 124.8(5) . .
O1 O1' Mo2 75.4(5) 2_354 .
P1 O1' Mo1 121.8(5) . 2_354
O1 O1' Mo1 136.3(6) 2_354 2_354
Mo2 O1' Mo1 96.6(4) . 2_354
P1 O1' Mo3 118.7(5) . .
O1 O1' Mo3 130.0(6) 2_354 .
Mo2 O1' Mo3 94.6(4) . .
Mo1 O1' Mo3 93.0(3) 2_354 .
P1 O2 O1 53.7(5) . 2_354
P1 O2 O2' 53.4(4) . .
O1 O2 O2' 94.1(7) 2_354 .
P1 O2 Mo6 128.8(5) . .
O1 O2 Mo6 75.2(5) 2_354 .
O2' O2 Mo6 141.4(6) . .
P1 O2 Mo5 123.0(5) . 2_354
O1 O2 Mo5 140.4(6) 2_354 2_354
O2' O2 Mo5 69.6(4) . 2_354
Mo6 O2 Mo5 95.1(4) . 2_354
P1 O2' O1 55.9(5) . .
P1 O2' O2 55.1(4) . .
O1 O2' O2 96.4(7) . .
P1 O2' Mo4 129.9(6) . 2_354
O1 O2' Mo4 74.0(5) . 2_354
O2 O2' Mo4 139.3(6) . 2_354
P1 O2' Mo5 123.4(5) . 2_354
O1 O2' Mo5 138.2(7) . 2_354
O2 O2' Mo5 68.3(4) . 2_354
Mo4 O2' Mo5 92.4(4) 2_354 2_354
Mo4 O5 Mo1 140.0(5) . .
Mo2 O7 Mo6 140.6(4) . .
Mo6 O8 Mo5 135.6(6) . 2_354
Mo5 O10 Mo4 138.8(5) . .
Mo6 O11 Mo3 137.1(5) . 2_354
Mo5 O12 Mo1 138.3(4) . .
Mo2 O13 Mo4 136.8(4) . .
Mo1 O14 Mo2 138.1(7) 2_354 .
Mo5 O15 Mo3 141.9(5) . .
Mo4 O16 Mo6 139.3(4) . .
Mo1 O17 Mo3 137.1(5) 2_354 .
Mo3 O18 Mo2 139.8(6) . .
C2 N1 C6 118.1(8) . .
C2 N1 Cu1 115.8(5) . .
C6 N1 Cu1 125.9(6) . .
C1 N2 N3 104.8(7) . .
C1 N2 Cu1 112.7(5) . .
N3 N2 Cu1 141.9(5) . .
N4 N3 N2 110.1(6) . .
N4 N3 Cu1 126.2(5) . 2_465
N2 N3 Cu1 123.7(5) . 2_465
N3 N4 N5 108.6(7) . .
C1 N5 N4 104.9(7) . .
C12 N6 C8 118.6(7) . .
C12 N6 Cu2 126.7(6) . .
C8 N6 Cu2 114.7(5) . .
N8 N7 C7 105.2(6) . .
N8 N7 Cu1 112.1(4) . .
C7 N7 Cu1 139.5(5) . .
N9 N8 N7 109.8(6) . .
N8 N9 N10 108.9(6) . .
N8 N9 Cu2 126.1(5) . 2_455
N10 N9 Cu2 124.9(4) . 2_455
C7 N10 N9 105.7(6) . .
C7 N10 Cu2 113.0(5) . .
N9 N10 Cu2 141.2(5) . .
C18 N11 C14 119.0(8) . .
C18 N11 Cu3 126.7(6) . .
C14 N11 Cu3 114.3(6) . .
C13 N12 N13 106.8(6) . .
C13 N12 Cu3 110.6(5) . .
N13 N12 Cu3 142.4(6) . .
N14 N13 N12 106.3(7) . .
N13 N14 N15 112.5(6) . .
N13 N14 Cu2 132.0(6) . .
N15 N14 Cu2 115.3(5) . .
C13 N15 N14 103.2(7) . .
O4 Mo1 O17 102.7(4) . 2_354
O4 Mo1 O14 100.0(5) . 2_354
O17 Mo1 O14 89.5(3) 2_354 2_354
O4 Mo1 O5 101.1(4) . .
O17 Mo1 O5 89.1(4) 2_354 .
O14 Mo1 O5 158.6(4) 2_354 .
O4 Mo1 O12 99.7(3) . .
O17 Mo1 O12 157.6(4) 2_354 .
O14 Mo1 O12 86.7(4) 2_354 .
O5 Mo1 O12 86.5(3) . .
O4 Mo1 O1' 157.9(4) . 2_354
O17 Mo1 O1' 65.8(4) 2_354 2_354
O14 Mo1 O1' 62.5(4) 2_354 2_354
O5 Mo1 O1' 97.7(4) . 2_354
O12 Mo1 O1' 93.0(4) . 2_354
O9 Mo2 O7 102.8(4) . .
O9 Mo2 O13 101.0(4) . .
O7 Mo2 O13 89.2(3) . .
O9 Mo2 O14 101.8(5) . .
O7 Mo2 O14 89.0(3) . .
O13 Mo2 O14 157.0(4) . .
O9 Mo2 O18 101.4(5) . .
O7 Mo2 O18 155.7(4) . .
O13 Mo2 O18 85.9(3) . .
O14 Mo2 O18 86.4(3) . .
O9 Mo2 O1' 157.2(4) . .
O7 Mo2 O1' 93.6(3) . .
O13 Mo2 O1' 94.9(3) . .
O14 Mo2 O1' 62.4(4) . .
O18 Mo2 O1' 63.3(4) . .
O3 Mo3 O18 100.5(4) . .
O3 Mo3 O15 100.6(4) . .
O18 Mo3 O15 90.1(4) . .
O3 Mo3 O17 103.1(4) . .
O18 Mo3 O17 89.3(3) . .
O15 Mo3 O17 156.0(4) . .
O3 Mo3 O11 102.0(4) . 2_354
O18 Mo3 O11 157.5(4) . 2_354
O15 Mo3 O11 85.5(3) . 2_354
O17 Mo3 O11 86.0(4) . 2_354
O3 Mo3 O1' 156.6(3) . .
O18 Mo3 O1' 62.0(4) . .
O15 Mo3 O1' 95.3(4) . .
O17 Mo3 O1' 63.5(4) . .
O11 Mo3 O1' 96.4(4) 2_354 .
O6 Mo4 O16 102.6(4) . .
O6 Mo4 O5 102.3(5) . .
O16 Mo4 O5 90.2(3) . .
O6 Mo4 O13 100.8(4) . .
O16 Mo4 O13 88.5(3) . .
O5 Mo4 O13 156.6(4) . .
O6 Mo4 O10 100.5(4) . .
O16 Mo4 O10 156.9(4) . .
O5 Mo4 O10 86.2(3) . .
O13 Mo4 O10 85.9(3) . .
O6 Mo4 O2' 160.1(4) . 2_354
O16 Mo4 O2' 93.4(3) . 2_354
O5 Mo4 O2' 65.4(4) . 2_354
O13 Mo4 O2' 91.3(3) . 2_354
O10 Mo4 O2' 64.4(4) . 2_354
O6 Mo4 O1 162.6(4) . 2_354
O16 Mo4 O1 65.4(3) . 2_354
O5 Mo4 O1 90.6(4) . 2_354
O13 Mo4 O1 67.7(3) . 2_354
O10 Mo4 O1 91.9(4) . 2_354
O2' Mo4 O1 37.2(3) 2_354 2_354
O19 Mo5 O10 101.5(4) . .
O19 Mo5 O12 102.7(4) . .
O10 Mo5 O12 90.8(3) . .
O19 Mo5 O15 102.2(4) . .
O10 Mo5 O15 89.2(4) . .
O12 Mo5 O15 154.6(4) . .
O19 Mo5 O8 100.5(4) . 2_354
O10 Mo5 O8 158.0(4) . 2_354
O12 Mo5 O8 85.5(3) . 2_354
O15 Mo5 O8 85.1(3) . 2_354
O19 Mo5 O2 158.1(3) . 2_354
O10 Mo5 O2 95.8(4) . 2_354
O12 Mo5 O2 90.2(3) . 2_354
O15 Mo5 O2 64.6(4) . 2_354
O8 Mo5 O2 62.6(4) 2_354 2_354
O19 Mo5 O2' 159.7(3) . 2_354
O10 Mo5 O2' 63.1(4) . 2_354
O12 Mo5 O2' 66.3(3) . 2_354
O15 Mo5 O2' 91.3(4) . 2_354
O8 Mo5 O2' 95.7(4) 2_354 2_354
O2 Mo5 O2' 42.2(3) 2_354 2_354
O20 Mo6 O11 102.0(4) . .
O20 Mo6 O8 102.7(4) . .
O11 Mo6 O8 90.5(3) . .
O20 Mo6 O7 100.6(4) . .
O11 Mo6 O7 157.2(4) . .
O8 Mo6 O7 87.8(3) . .
O20 Mo6 O16 98.5(3) . .
O11 Mo6 O16 89.1(3) . .
O8 Mo6 O16 158.5(4) . .
O7 Mo6 O16 84.2(3) . .
O20 Mo6 O2 163.6(4) . .
O11 Mo6 O2 67.8(4) . .
O8 Mo6 O2 65.8(4) . .
O7 Mo6 O2 90.9(3) . .
O16 Mo6 O2 94.3(3) . .
O20 Mo6 O1 157.4(4) . 2_354
O11 Mo6 O1 91.8(4) . 2_354
O8 Mo6 O1 95.0(4) . 2_354
O7 Mo6 O1 65.7(3) . 2_354
O16 Mo6 O1 63.5(3) . 2_354
O2 Mo6 O1 39.0(3) . 2_354
N2 C1 N5 111.5(7) . .
N2 C1 C2 117.9(8) . .
N5 C1 C2 130.5(8) . .
N1 C2 C3 122.6(8) . .
N1 C2 C1 112.6(7) . .
C3 C2 C1 124.8(8) . .
C4 C3 C2 118.6(9) . .
C5 C4 C3 119.3(9) . .
C4 C5 C6 120.3(9) . .
N1 C6 C5 120.8(10) . .
N10 C7 N7 110.4(7) . .
N10 C7 C8 118.7(6) . .
N7 C7 C8 130.8(7) . .
N6 C8 C9 121.6(8) . .
N6 C8 C7 112.7(7) . .
C9 C8 C7 125.7(7) . .
C8 C9 C10 119.7(8) . .
C11 C10 C9 118.2(9) . .
C10 C11 C12 120.0(10) . .
N6 C12 C11 121.6(8) . .
N15 C13 N12 111.2(8) . .
N15 C13 C14 128.2(8) . .
N12 C13 C14 120.3(7) . .
N11 C14 C15 121.9(9) . .
N11 C14 C13 112.9(7) . .
C15 C14 C13 125.1(8) . .
C16 C15 C14 119.1(9) . .
C15 C16 C17 119.5(9) . .
C18 C17 C16 119.8(9) . .
N11 C18 C17 120.7(8) . .
N9 Cu2 N10 93.7(2) 2_455 .
N9 Cu2 N14 92.5(2) 2_455 .
N10 Cu2 N14 173.5(3) . .
N9 Cu2 N6 174.3(2) 2_455 .
N10 Cu2 N6 80.7(3) . .
N14 Cu2 N6 93.1(3) . .
N11 Cu3 N11 180.0(1) 2_345 .
N11 Cu3 N12 81.8(3) 2_345 2_345
N11 Cu3 N12 98.2(3) . 2_345
N11 Cu3 N12 98.2(3) 2_345 .
N11 Cu3 N12 81.8(3) . .
N12 Cu3 N12 180.0 2_345 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.974(7) 2_465
Cu1 N1 1.990(7) .
Cu1 N2 2.001(7) .
Cu1 O1W 2.012(7) .
Cu1 N7 2.253(6) .
P1 O1 1.438(9) 2_354
P1 O1 1.438(9) .
P1 O2' 1.512(10) 2_354
P1 O2' 1.512(10) .
P1 O2 1.545(10) 2_354
P1 O2 1.545(10) .
P1 O1' 1.627(11) 2_354
P1 O1' 1.627(11) .
O1 O2' 1.556(14) .
O1 O2 1.637(14) 2_354
O1 O1' 1.798(14) 2_354
O1 Mo4 2.474(9) 2_354
O1 Mo6 2.512(9) 2_354
O1' O1 1.798(14) 2_354
O1' Mo2 2.370(10) .
O1' Mo1 2.377(10) 2_354
O1' Mo3 2.457(10) .
O2 O1 1.637(14) 2_354
O2 O2' 1.786(13) .
O2 Mo6 2.370(10) .
O2 Mo5 2.471(10) 2_354
O2' Mo4 2.398(10) 2_354
O2' Mo5 2.493(10) 2_354
O3 Mo3 1.639(6) .
O4 Mo1 1.655(6) .
O5 Mo4 1.878(7) .
O5 Mo1 1.901(8) .
O6 Mo4 1.643(7) .
O7 Mo2 1.846(6) .
O7 Mo6 1.936(7) .
O8 Mo6 1.886(7) .
O8 Mo5 1.971(8) 2_354
O9 Mo2 1.639(7) .
O10 Mo5 1.845(7) .
O10 Mo4 1.927(7) .
O11 Mo6 1.850(7) .
O11 Mo3 1.953(9) 2_354
O12 Mo5 1.869(7) .
O12 Mo1 1.915(7) .
O13 Mo2 1.893(7) .
O13 Mo4 1.918(7) .
O14 Mo1 1.884(9) 2_354
O14 Mo2 1.910(8) .
O15 Mo5 1.886(7) .
O15 Mo3 1.888(7) .
O16 Mo4 1.857(6) .
O16 Mo6 1.945(6) .
O17 Mo1 1.863(7) 2_354
O17 Mo3 1.906(7) .
O18 Mo3 1.860(8) .
O18 Mo2 1.917(8) .
O19 Mo5 1.657(6) .
O20 Mo6 1.654(6) .
N1 C2 1.338(10) .
N1 C6 1.369(11) .
N2 C1 1.328(10) .
N2 N3 1.336(9) .
N3 N4 1.312(9) .
N3 Cu1 1.974(7) 2_465
N4 N5 1.348(9) .
N5 C1 1.334(11) .
N6 C12 1.321(12) .
N6 C8 1.362(9) .
N6 Cu2 2.023(7) .
N7 N8 1.342(9) .
N7 C7 1.351(9) .
N8 N9 1.316(8) .
N9 N10 1.350(8) .
N9 Cu2 1.984(6) 2_455
N10 C7 1.337(10) .
N10 Cu2 2.005(6) .
N11 C18 1.340(10) .
N11 C14 1.364(10) .
N11 Cu3 2.012(7) .
N12 C13 1.335(11) .
N12 N13 1.342(9) .
N12 Cu3 2.037(6) .
N13 N14 1.296(9) .
N14 N15 1.350(10) .
N14 Cu2 2.014(7) .
N15 C13 1.320(10) .
Mo1 O17 1.862(7) 2_354
Mo1 O14 1.884(9) 2_354
Mo1 O1' 2.377(10) 2_354
Mo3 O11 1.953(9) 2_354
Mo4 O2' 2.398(10) 2_354
Mo4 O1 2.474(9) 2_354
Mo5 O8 1.971(8) 2_354
Mo5 O2 2.471(10) 2_354
Mo5 O2' 2.493(10) 2_354
Mo6 O1 2.512(10) 2_354
C1 C2 1.449(11) .
C2 C3 1.385(12) .
C3 C4 1.369(13) .
C4 C5 1.368(14) .
C5 C6 1.373(13) .
C7 C8 1.438(11) .
C8 C9 1.373(12) .
C9 C10 1.376(13) .
C10 C11 1.369(13) .
C11 C12 1.393(14) .
C13 C14 1.445(12) .
C14 C15 1.369(13) .
C15 C16 1.356(14) .
C16 C17 1.388(14) .
C17 C18 1.376(13) .
Cu2 N9 1.984(6) 2_455
Cu3 N11 2.012(7) 2_345
Cu3 N12 2.037(6) 2_345
