#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208749.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_7208749
loop_
_publ_author_name
'Hao, Xiu-Li'
'Ma, Yuan-Yuan'
'Zhang, Chen'
'Wang, Qian'
'Cheng, Xin'
'Wang, Yong-Hui'
'Li, Yang-Guang'
'Wang, En-Bo'
_publ_section_title
;
 Assembly of new organic--inorganic hybrids based on copper-bis(triazole)
 complexes and Keggin-type polyoxometalates with different negative
 charges
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6573
_journal_paper_doi               10.1039/c2ce25747e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C36 H36 Cu3 Mo12 N18 O40 P'
_chemical_formula_weight         2733.70
_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                92.345(4)
_cell_angle_beta                 101.299(4)
_cell_angle_gamma                110.315(5)
_cell_formula_units_Z            1
_cell_length_a                   11.1768(5)
_cell_length_b                   12.2798(7)
_cell_length_c                   13.8457(5)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2021
_cell_measurement_theta_min      3.1586
_cell_volume                     1735.26(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.114
_exptl_absorpt_correction_T_max  0.5098
_exptl_absorpt_correction_T_min  0.4452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0350
_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)+(0.0010P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                3427
_reflns_number_total             6084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25747e.txt
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1735.26(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208749
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.5000 0.0715(4) Uani 1 2 d S . .
Cu2 Cu 0.33412(9) 0.66723(9) -0.11142(7) 0.0735(3) Uani 1 1 d . . .
P1 P 1.0000 1.0000 0.0000 0.0302(6) Uani 1 2 d S . .
Mo1 Mo 0.87930(5) 0.74061(4) 0.11315(4) 0.03545(16) Uani 1 1 d . . .
Mo2 Mo 1.00724(5) 0.73176(4) -0.10295(4) 0.03881(17) Uani 1 1 d . . .
Mo3 Mo 0.70322(5) 0.77222(5) -0.12156(4) 0.04272(18) Uani 1 1 d . . .
Mo4 Mo 0.83043(5) 0.99972(5) 0.19124(4) 0.04867(19) Uani 1 1 d . . .
Mo5 Mo 0.85021(7) 1.01326(6) -0.24805(4) 0.0579(2) Uani 1 1 d . . .
Mo6 Mo 0.70469(6) 1.05560(6) -0.05081(5) 0.0608(2) Uani 1 1 d . . .
O1 O 0.7314(3) 0.7218(3) -0.0008(3) 0.0492(13) Uani 1 1 d . A .
O2 O 0.8378(3) 0.7156(3) -0.1537(3) 0.0503(13) Uani 1 1 d . A .
O3 O 0.9548(3) 0.6915(3) 0.0239(3) 0.0516(13) Uani 1 1 d . . .
O4 O 1.0152(5) 0.6062(4) -0.1440(4) 0.0846(17) Uani 1 1 d . . .
O5 O 0.7846(4) 1.0243(4) -0.3635(3) 0.0704(15) Uani 1 1 d . A .
O6 O 0.7119(4) 1.0053(4) 0.0846(3) 0.0906(19) Uani 1 1 d U A .
O7 O 0.5648(4) 1.0769(3) -0.0723(3) 0.0658(14) Uani 1 1 d . A .
O8 O 0.8216(4) 1.1995(4) 0.0098(3) 0.0929(19) Uani 1 1 d U . .
O9 O 0.7995(4) 0.8452(4) 0.1668(3) 0.0806(17) Uani 1 1 d . . .
O10 O 0.9719(4) 1.1777(4) -0.2051(3) 0.0767(16) Uani 1 1 d . . .
O11 O 0.5670(3) 0.6684(4) -0.1833(3) 0.0693(16) Uani 1 1 d . A .
O12 O 0.8138(4) 0.6200(4) 0.1640(3) 0.0757(16) Uani 1 1 d . . .
O13 O 0.7573(4) 1.0031(3) 0.2841(3) 0.0766(18) Uani 1 1 d U . .
O14 O 0.9923(4) 0.9820(4) -0.2656(4) 0.0881(18) Uani 1 1 d U . .
O15 O 0.7190(8) 0.8508(7) -0.2510(6) 0.039(3) Uani 0.50 1 d PU A 1
O15A O 0.7932(8) 0.8807(8) -0.2107(6) 0.040(3) Uani 0.50 1 d PU A 2
O16 O 0.7120(8) 1.0563(9) -0.1931(7) 0.051(3) Uani 0.50 1 d P A 1
O16A O 0.7809(8) 1.0805(8) -0.1514(7) 0.036(3) Uani 0.50 1 d PU A 2
O17 O 1.0760(4) 0.8308(4) -0.1891(3) 0.0831(18) Uani 1 1 d U . .
O18 O 0.6056(7) 0.8701(8) -0.1057(6) 0.036(3) Uani 0.50 1 d PU A 1
O18A O 0.6774(8) 0.8958(8) -0.0650(7) 0.035(2) Uani 0.50 1 d PU A 2
O19 O 0.9267(6) 1.0651(5) 0.0494(5) 0.0286(19) Uani 0.50 1 d PU . .
O20 O 1.1409(6) 1.0378(6) 0.0813(5) 0.030(2) Uani 0.50 1 d P . .
O21 O 1.0334(6) 1.0576(6) -0.0942(5) 0.033(2) Uani 0.50 1 d P . .
O22 O 0.9353(6) 0.8741(5) -0.0145(5) 0.028(2) Uani 0.50 1 d P . .
C1 C 0.1039(5) 0.2286(5) 0.4375(5) 0.0479(19) Uani 1 1 d . . .
H1 H 0.1053 0.2008 0.3728 0.048 Uiso 1 1 calc R . .
C2 C 0.0811(7) 0.2397(6) 0.5810(5) 0.069(3) Uani 1 1 d . . .
H2 H 0.0595 0.2174 0.6422 0.069 Uiso 1 1 calc R . .
C3 C 0.2224(6) 0.4458(5) 0.4325(5) 0.057(2) Uani 1 1 d . . .
H3A H 0.1995 0.5127 0.4535 0.057 Uiso 1 1 calc R . .
H3B H 0.1977 0.4316 0.3591 0.057 Uiso 1 1 calc R . .
C4 C 0.3658(6) 0.4752(5) 0.4665(5) 0.0458(19) Uani 1 1 d . . .
C5 C 0.4357(7) 0.4386(5) 0.4102(5) 0.062(2) Uani 1 1 d . . .
H5 H 0.3919 0.3965 0.3465 0.062 Uiso 1 1 calc R . .
C6 C 0.5674(7) 0.4608(6) 0.4427(5) 0.059(2) Uani 1 1 d . . .
H6 H 0.6123 0.4320 0.4025 0.059 Uiso 1 1 calc R . .
C7 C 0.2981(9) 0.5554(7) 0.0627(7) 0.099(3) Uani 1 1 d U . .
H7 H 0.2138 0.5030 0.0291 0.099 Uiso 1 1 calc R . .
C8 C 0.4774(7) 0.6966(6) 0.0923(6) 0.055(2) Uani 1 1 d . . .
H8 H 0.5468 0.7660 0.0870 0.055 Uiso 1 1 calc R . .
C9 C 0.5520(8) 0.6896(7) 0.2729(6) 0.086(3) Uani 1 1 d . . .
H9A H 0.6352 0.7516 0.2688 0.086 Uiso 1 1 calc R . .
H9B H 0.5734 0.6240 0.3009 0.086 Uiso 1 1 calc R . .
C10 C 0.4874(7) 0.7374(6) 0.3425(5) 0.055(2) Uani 1 1 d . . .
C11 C 0.3570(8) 0.7238(7) 0.3220(5) 0.078(3) Uani 1 1 d . . .
H11 H 0.3025 0.6851 0.2596 0.078 Uiso 1 1 calc R . .
C12 C 0.3048(7) 0.7654(7) 0.3905(6) 0.077(2) Uani 1 1 d . . .
H12 H 0.2145 0.7547 0.3754 0.077 Uiso 1 1 calc R . .
C13 C 0.3807(7) 0.8213(6) 0.4788(5) 0.053(2) Uani 1 1 d . . .
C14 C 0.5088(7) 0.8372(6) 0.4989(5) 0.069(3) Uani 1 1 d . . .
H14 H 0.5627 0.8786 0.5606 0.069 Uiso 1 1 calc R . .
C15 C 0.5640(6) 0.7950(6) 0.4323(5) 0.060(2) Uani 1 1 d . . .
H15 H 0.6544 0.8059 0.4487 0.060 Uiso 1 1 calc R . .
C16 C 0.1887(8) 0.6326(7) -0.3175(7) 0.070(2) Uani 1 1 d . . .
H16 H 0.1276 0.5580 -0.3120 0.070 Uiso 1 1 calc R . .
C17 C 0.3474(7) 0.7918(6) -0.2814(6) 0.060(2) Uani 1 1 d . . .
H17 H 0.4223 0.8560 -0.2472 0.060 Uiso 1 1 calc R . .
C18 C 0.3240(8) 0.8665(6) -0.4436(5) 0.082(3) Uani 1 1 d . . .
H18A H 0.3894 0.9413 -0.4077 0.082 Uiso 1 1 calc R . .
H18B H 0.2455 0.8816 -0.4771 0.082 Uiso 1 1 calc R . .
N1 N 0.0576(5) 0.1610(4) 0.5036(4) 0.0556(17) Uani 1 1 d . . .
N2 N 0.1485(5) 0.3410(4) 0.4739(4) 0.0487(15) Uani 1 1 d . . .
N3 N 0.1358(5) 0.3503(5) 0.5679(4) 0.070(2) Uani 1 1 d . . .
N4 N 0.3803(7) 0.6397(5) 0.0195(4) 0.066(2) Uani 1 1 d . . .
N5 N 0.4697(7) 0.6487(6) 0.1729(5) 0.075(2) Uani 1 1 d . . .
N6 N 0.3507(8) 0.5562(6) 0.1568(6) 0.108(3) Uani 1 1 d U . .
N7 N 0.2870(6) 0.6973(6) -0.2424(4) 0.0569(17) Uani 1 1 d . . .
N8 N 0.2888(6) 0.7836(5) -0.3735(5) 0.0608(17) Uani 1 1 d . . .
N9 N 0.1855(6) 0.6825(6) -0.3990(5) 0.076(2) Uani 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'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 '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
N1 Cu1 N1 180.0(4) . 2_556
N4 Cu2 N7 179.0(3) . .
O22 P1 O22 180.000(2) . 2_775
O22 P1 O19 66.2(3) . 2_775
O22 P1 O19 113.8(3) 2_775 2_775
O22 P1 O19 113.8(3) . .
O22 P1 O19 66.2(3) 2_775 .
O19 P1 O19 180.0(4) 2_775 .
O22 P1 O21 64.5(3) . 2_775
O22 P1 O21 115.5(3) 2_775 2_775
O19 P1 O21 108.6(4) 2_775 2_775
O19 P1 O21 71.4(4) . 2_775
O22 P1 O21 115.5(3) . .
O22 P1 O21 64.5(3) 2_775 .
O19 P1 O21 71.4(4) 2_775 .
O19 P1 O21 108.6(4) . .
O21 P1 O21 180.0(5) 2_775 .
O22 P1 O20 69.8(4) . 2_775
O22 P1 O20 110.2(4) 2_775 2_775
O19 P1 O20 102.0(3) 2_775 2_775
O19 P1 O20 78.0(3) . 2_775
O21 P1 O20 105.5(3) 2_775 2_775
O21 P1 O20 74.5(3) . 2_775
O22 P1 O20 110.2(4) . .
O22 P1 O20 69.8(4) 2_775 .
O19 P1 O20 78.0(3) 2_775 .
O19 P1 O20 102.0(3) . .
O21 P1 O20 74.5(3) 2_775 .
O21 P1 O20 105.5(3) . .
O20 P1 O20 180.0(5) 2_775 .
O12 Mo1 O10 103.3(2) . 2_775
O12 Mo1 O3 102.7(2) . .
O10 Mo1 O3 97.75(18) 2_775 .
O12 Mo1 O1 99.6(2) . .
O10 Mo1 O1 155.1(2) 2_775 .
O3 Mo1 O1 86.40(17) . .
O12 Mo1 O9 100.8(2) . .
O10 Mo1 O9 86.81(18) 2_775 .
O3 Mo1 O9 154.2(2) . .
O1 Mo1 O9 79.46(17) . .
O12 Mo1 O21 159.6(2) . 2_775
O10 Mo1 O21 66.4(2) 2_775 2_775
O3 Mo1 O21 96.25(19) . 2_775
O1 Mo1 O21 88.8(2) . 2_775
O9 Mo1 O21 62.3(2) . 2_775
O12 Mo1 O22 160.5(2) . .
O10 Mo1 O22 94.1(2) 2_775 .
O3 Mo1 O22 65.7(2) . .
O1 Mo1 O22 65.14(18) . .
O9 Mo1 O22 88.8(2) . .
O21 Mo1 O22 38.5(2) 2_775 .
O4 Mo2 O17 103.3(2) . .
O4 Mo2 O2 103.8(2) . .
O17 Mo2 O2 95.49(19) . .
O4 Mo2 O8 100.2(3) . 2_775
O17 Mo2 O8 87.50(17) . 2_775
O2 Mo2 O8 154.5(2) . 2_775
O4 Mo2 O3 100.2(2) . .
O17 Mo2 O3 154.96(19) . .
O2 Mo2 O3 87.16(15) . .
O8 Mo2 O3 79.93(16) 2_775 .
O4 Mo2 O19 159.9(2) . 2_775
O17 Mo2 O19 64.2(2) . 2_775
O2 Mo2 O19 93.6(2) . 2_775
O8 Mo2 O19 65.0(2) 2_775 2_775
O3 Mo2 O19 90.76(19) . 2_775
O11 Mo3 O1 103.3(2) . .
O11 Mo3 O18A 113.8(3) . .
O1 Mo3 O18A 89.8(3) . .
O11 Mo3 O18 89.5(3) . .
O1 Mo3 O18 103.7(3) . .
O18A Mo3 O18 25.6(3) . .
O11 Mo3 O2 101.56(19) . .
O1 Mo3 O2 87.91(16) . .
O18A Mo3 O2 144.1(3) . .
O18 Mo3 O2 161.9(3) . .
O11 Mo3 O15A 112.1(3) . .
O1 Mo3 O15A 142.5(3) . .
O18A Mo3 O15A 87.2(4) . .
O18 Mo3 O15A 89.1(4) . .
O2 Mo3 O15A 73.5(3) . .
O11 Mo3 O15 89.0(3) . .
O1 Mo3 O15 166.3(2) . .
O18A Mo3 O15 90.5(4) . .
O18 Mo3 O15 82.0(4) . .
O2 Mo3 O15 83.8(3) . .
O15A Mo3 O15 24.0(2) . .
O11 Mo3 O20 155.9(3) . 2_775
O1 Mo3 O20 98.1(2) . 2_775
O18A Mo3 O20 54.9(3) . 2_775
O18 Mo3 O20 74.8(3) . 2_775
O2 Mo3 O20 90.0(2) . 2_775
O15A Mo3 O20 50.9(3) . 2_775
O15 Mo3 O20 71.1(3) . 2_775
O13 Mo4 O6 103.1(3) . .
O13 Mo4 O9 102.1(2) . .
O6 Mo4 O9 95.9(2) . .
O13 Mo4 O14 100.6(2) . 2_775
O6 Mo4 O14 154.8(2) . 2_775
O9 Mo4 O14 87.5(2) . 2_775
O13 Mo4 O17 100.69(19) . 2_775
O6 Mo4 O17 87.5(2) . 2_775
O9 Mo4 O17 155.5(2) . 2_775
O14 Mo4 O17 79.59(19) 2_775 2_775
O13 Mo4 O19 158.3(2) . .
O6 Mo4 O19 67.0(2) . .
O9 Mo4 O19 98.2(2) . .
O14 Mo4 O19 87.8(2) 2_775 .
O17 Mo4 O19 60.91(19) 2_775 .
O13 Mo4 O21 157.5(3) . 2_775
O6 Mo4 O21 95.0(2) . 2_775
O9 Mo4 O21 62.3(2) . 2_775
O14 Mo4 O21 64.5(2) 2_775 2_775
O17 Mo4 O21 93.3(2) 2_775 2_775
O19 Mo4 O21 43.3(2) . 2_775
O5 Mo5 O15A 115.7(3) . .
O5 Mo5 O14 100.8(2) . .
O15A Mo5 O14 88.1(4) . .
O5 Mo5 O16A 112.0(3) . .
O15A Mo5 O16A 91.7(4) . .
O14 Mo5 O16A 143.4(3) . .
O5 Mo5 O10 100.2(2) . .
O15A Mo5 O10 144.1(3) . .
O14 Mo5 O10 86.56(18) . .
O16A Mo5 O10 72.6(3) . .
O5 Mo5 O15 92.8(3) . .
O15A Mo5 O15 24.4(4) . .
O14 Mo5 O15 101.4(3) . .
O16A Mo5 O15 92.8(4) . .
O10 Mo5 O15 163.2(3) . .
O5 Mo5 O16 92.5(3) . .
O15A Mo5 O16 89.1(4) . .
O14 Mo5 O16 166.3(3) . .
O16A Mo5 O16 23.3(3) . .
O10 Mo5 O16 87.8(3) . .
O15 Mo5 O16 81.0(4) . .
O5 Mo5 O20 158.3(2) . 2_775
O15A Mo5 O20 51.4(3) . 2_775
O14 Mo5 O20 96.4(2) . 2_775
O16A Mo5 O20 56.9(3) . 2_775
O10 Mo5 O20 94.0(2) . 2_775
O15 Mo5 O20 70.6(3) . 2_775
O16 Mo5 O20 71.5(3) . 2_775
O7 Mo6 O16A 112.6(3) . .
O7 Mo6 O8 102.3(2) . .
O16A Mo6 O8 87.7(3) . .
O7 Mo6 O18A 111.2(3) . .
O16A Mo6 O18A 92.3(4) . .
O8 Mo6 O18A 143.6(3) . .
O7 Mo6 O16 92.1(3) . .
O16A Mo6 O16 24.2(3) . .
O8 Mo6 O16 105.1(3) . .
O18A Mo6 O16 88.0(4) . .
O7 Mo6 O6 101.2(2) . .
O16A Mo6 O6 146.2(3) . .
O8 Mo6 O6 86.72(19) . .
O18A Mo6 O6 73.4(3) . .
O16 Mo6 O6 160.0(4) . .
O7 Mo6 O18 91.4(3) . .
O16A Mo6 O18 91.3(4) . .
O8 Mo6 O18 165.5(3) . .
O18A Mo6 O18 22.0(3) . .
O16 Mo6 O18 78.6(4) . .
O6 Mo6 O18 86.1(3) . .
O7 Mo6 O20 155.3(2) . 2_775
O16A Mo6 O20 57.2(4) . 2_775
O8 Mo6 O20 99.8(2) . 2_775
O18A Mo6 O20 51.8(3) . 2_775
O16 Mo6 O20 71.3(3) . 2_775
O6 Mo6 O20 91.1(2) . 2_775
O18 Mo6 O20 67.8(3) . 2_775
Mo3 O1 Mo1 139.16(17) . .
Mo2 O2 Mo3 139.31(19) . .
Mo1 O3 Mo2 139.8(3) . .
Mo4 O6 Mo6 139.6(2) . .
Mo6 O8 Mo2 139.6(3) . 2_775
Mo4 O9 Mo1 139.5(3) . .
Mo1 O10 Mo5 139.3(3) 2_775 .
Mo5 O14 Mo4 139.9(2) . 2_775
Mo5 O15 Mo3 120.9(4) . .
Mo5 O15A Mo3 151.8(5) . .
Mo6 O16 Mo5 122.5(5) . .
Mo6 O16A Mo5 145.7(6) . .
Mo2 O17 Mo4 139.0(3) . 2_775
Mo3 O18 Mo6 121.0(4) . .
Mo3 O18A Mo6 150.8(5) . .
P1 O19 O22 53.8(3) . 2_775
P1 O19 O21 54.4(3) . 2_775
O22 O19 O21 94.6(5) 2_775 2_775
P1 O19 Mo2 129.0(3) . 2_775
O22 O19 Mo2 75.4(3) 2_775 2_775
O21 O19 Mo2 136.7(4) 2_775 2_775
P1 O19 Mo4 122.9(4) . .
O22 O19 Mo4 144.3(5) 2_775 .
O21 O19 Mo4 68.8(3) 2_775 .
Mo2 O19 Mo4 95.0(2) 2_775 .
P1 O20 O22 49.8(3) . 2_775
P1 O20 Mo3 125.2(4) . 2_775
O22 O20 Mo3 75.6(3) 2_775 2_775
P1 O20 Mo5 121.0(3) . 2_775
O22 O20 Mo5 131.6(4) 2_775 2_775
Mo3 O20 Mo5 97.2(2) 2_775 2_775
P1 O20 Mo6 117.3(3) . 2_775
O22 O20 Mo6 134.7(4) 2_775 2_775
Mo3 O20 Mo6 95.8(2) 2_775 2_775
Mo5 O20 Mo6 93.3(3) 2_775 2_775
P1 O21 O22 54.4(3) . 2_775
P1 O21 O19 54.2(3) . 2_775
O22 O21 O19 94.4(5) 2_775 2_775
P1 O21 Mo1 128.6(4) . 2_775
O22 O21 Mo1 74.4(3) 2_775 2_775
O19 O21 Mo1 144.6(4) 2_775 2_775
P1 O21 Mo4 121.9(4) . 2_775
O22 O21 Mo4 133.1(4) 2_775 2_775
O19 O21 Mo4 68.0(3) 2_775 2_775
Mo1 O21 Mo4 95.0(2) 2_775 2_775
P1 O22 O21 61.1(3) . 2_775
P1 O22 O19 60.0(3) . 2_775
O21 O22 O19 102.1(4) 2_775 2_775
P1 O22 O20 60.4(3) . 2_775
O21 O22 O20 97.8(5) 2_775 2_775
O19 O22 O20 93.4(5) 2_775 2_775
P1 O22 Mo1 127.9(4) . .
O21 O22 Mo1 67.1(3) 2_775 .
O19 O22 Mo1 131.2(5) 2_775 .
O20 O22 Mo1 134.3(4) 2_775 .
N1 C1 N2 110.7(6) . .
N1 C1 H1 124.6 . .
N2 C1 H1 124.6 . .
N3 C2 N1 116.2(6) . .
N3 C2 H2 121.9 . .
N1 C2 H2 121.9 . .
N2 C3 C4 111.0(5) . .
N2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C5 C4 C6 117.7(6) . 2_666
C5 C4 C3 121.7(6) . .
C6 C4 C3 120.6(6) 2_666 .
C4 C5 C6 122.3(6) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C4 120.0(6) . 2_666
C5 C6 H6 120.0 . .
C4 C6 H6 120.0 2_666 .
N6 C7 N4 111.6(7) . .
N6 C7 H7 124.2 . .
N4 C7 H7 124.2 . .
N5 C8 N4 112.5(7) . .
N5 C8 H8 123.8 . .
N4 C8 H8 123.8 . .
N5 C9 C10 113.1(7) . .
N5 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
N5 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C15 C10 C11 118.3(6) . .
C15 C10 C9 117.3(7) . .
C11 C10 C9 124.4(7) . .
C12 C11 C10 120.9(7) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 120.4(7) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 119.2(7) . .
C12 C13 C18 121.2(7) . 1_556
C14 C13 C18 119.6(7) . 1_556
C13 C14 C15 121.9(6) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C10 C15 C14 119.3(7) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
N9 C16 N7 113.2(7) . .
N9 C16 H16 123.4 . .
N7 C16 H16 123.4 . .
N8 C17 N7 109.6(6) . .
N8 C17 H17 125.2 . .
N7 C17 H17 125.2 . .
N8 C18 C13 111.5(6) . 1_554
N8 C18 H18A 109.3 . .
C13 C18 H18A 109.3 1_554 .
N8 C18 H18B 109.3 . .
C13 C18 H18B 109.3 1_554 .
H18A C18 H18B 108.0 . .
C1 N1 C2 101.6(5) . .
C1 N1 Cu1 130.0(5) . .
C2 N1 Cu1 127.8(5) . .
C1 N2 N3 109.7(5) . .
C1 N2 C3 129.9(6) . .
N3 N2 C3 119.6(5) . .
C2 N3 N2 101.7(5) . .
C8 N4 C7 103.8(7) . .
C8 N4 Cu2 132.6(5) . .
C7 N4 Cu2 122.9(6) . .
C8 N5 N6 108.4(7) . .
C8 N5 C9 129.8(7) . .
N6 N5 C9 120.8(6) . .
C7 N6 N5 103.3(7) . .
C17 N7 C16 103.7(6) . .
C17 N7 Cu2 126.0(6) . .
C16 N7 Cu2 130.3(6) . .
C17 N8 N9 110.4(6) . .
C17 N8 C18 127.7(7) . .
N9 N8 C18 121.9(7) . .
C16 N9 N8 103.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.849(5) .
Cu1 N1 1.849(5) 2_556
Cu2 N4 1.863(6) .
Cu2 N7 1.875(6) .
P1 O22 1.447(6) .
P1 O22 1.447(6) 2_775
P1 O19 1.552(6) 2_775
P1 O19 1.552(6) .
P1 O21 1.557(7) 2_775
P1 O21 1.557(7) .
P1 O20 1.649(7) 2_775
P1 O20 1.649(7) .
Mo1 O12 1.660(4) .
Mo1 O10 1.816(4) 2_775
Mo1 O3 1.818(3) .
Mo1 O1 1.990(4) .
Mo1 O9 1.993(4) .
Mo1 O21 2.374(7) 2_775
Mo1 O22 2.483(7) .
Mo2 O4 1.659(4) .
Mo2 O17 1.822(4) .
Mo2 O2 1.823(4) .
Mo2 O8 1.964(4) 2_775
Mo2 O3 1.986(4) .
Mo2 O19 2.381(6) 2_775
Mo3 O11 1.652(3) .
Mo3 O1 1.814(4) .
Mo3 O18A 1.815(9) .
Mo3 O18 1.916(9) .
Mo3 O2 1.977(4) .
Mo3 O15A 2.000(9) .
Mo3 O15 2.079(9) .
Mo3 O20 2.341(5) 2_775
Mo4 O13 1.659(3) .
Mo4 O6 1.801(5) .
Mo4 O9 1.812(5) .
Mo4 O14 1.977(5) 2_775
Mo4 O17 1.983(4) 2_775
Mo4 O19 2.453(6) .
Mo4 O21 2.466(6) 2_775
Mo5 O5 1.655(4) .
Mo5 O15A 1.673(9) .
Mo5 O14 1.815(5) .
Mo5 O16A 1.958(9) .
Mo5 O10 1.990(4) .
Mo5 O15 2.018(8) .
Mo5 O16 2.059(10) .
Mo5 O20 2.409(7) 2_775
Mo6 O7 1.646(4) .
Mo6 O16A 1.754(9) .
Mo6 O8 1.838(4) .
Mo6 O18A 1.874(9) .
Mo6 O16 1.987(9) .
Mo6 O6 1.994(5) .
Mo6 O18 2.184(9) .
Mo6 O20 2.468(7) 2_775
O8 Mo2 1.964(4) 2_775
O10 Mo1 1.816(4) 2_775
O14 Mo4 1.977(5) 2_775
O17 Mo4 1.983(4) 2_775
O19 O22 1.641(8) 2_775
O19 O21 1.814(10) 2_775
O19 Mo2 2.381(6) 2_775
O20 O22 1.779(10) 2_775
O20 Mo3 2.341(5) 2_775
O20 Mo5 2.409(7) 2_775
O20 Mo6 2.468(7) 2_775
O21 O22 1.606(9) 2_775
O21 O19 1.814(10) 2_775
O21 Mo1 2.374(7) 2_775
O21 Mo4 2.466(6) 2_775
O22 O21 1.606(9) 2_775
O22 O19 1.641(8) 2_775
O22 O20 1.779(10) 2_775
C1 N1 1.322(7) .
C1 N2 1.332(7) .
C1 H1 0.9500 .
C2 N3 1.318(7) .
C2 N1 1.335(7) .
C2 H2 0.9500 .
C3 N2 1.475(6) .
C3 C4 1.486(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.369(8) .
C4 C6 1.378(8) 2_666
C5 C6 1.377(9) .
C5 H5 0.9500 .
C6 C4 1.378(8) 2_666
C6 H6 0.9500 .
C7 N6 1.318(10) .
C7 N4 1.371(8) .
C7 H7 0.9500 .
C8 N5 1.287(8) .
C8 N4 1.292(8) .
C8 H8 0.9500 .
C9 N5 1.462(9) .
C9 C10 1.522(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C15 1.367(8) .
C10 C11 1.377(9) .
C11 C12 1.374(9) .
C11 H11 0.9500 .
C12 C13 1.343(8) .
C12 H12 0.9500 .
C13 C14 1.346(9) .
C13 C18 1.525(8) 1_556
C14 C15 1.380(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N9 1.306(9) .
C16 N7 1.341(8) .
C16 H16 0.9500 .
C17 N8 1.297(8) .
C17 N7 1.321(7) .
C17 H17 0.9500 .
C18 N8 1.444(8) .
C18 C13 1.525(9) 1_554
C18 H18A 0.9900 .
C18 H18B 0.9900 .
N2 N3 1.341(6) .
N5 N6 1.387(7) .
N8 N9 1.344(6) .
