#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:48:29 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238373.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_7238373
loop_
_publ_author_name
'Ding, Yan'
'Meng, Jing-Xin'
'Chen, Wei-Lin'
'Wang, En-Bo'
_publ_section_title
;
 Controllable assembly of four new POM-based supramolecular compounds by
 altering the POM secondary building units from pseudo-Keggin to classical
 Keggin
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2687
_journal_paper_doi               10.1039/c0ce00967a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C56 H64 Cu3 Mo12 N16 O44 P'
_chemical_formula_weight         3038.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                109.29(3)
_cell_angle_beta                 116.85(3)
_cell_angle_gamma                97.96(3)
_cell_formula_units_Z            1
_cell_length_a                   13.280(3)
_cell_length_b                   13.476(3)
_cell_length_c                   14.623(3)
_cell_measurement_reflns_used    15429
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.06
_cell_volume                     2071.2(14)
_computing_cell_refinement       'Rapid Auto'
_computing_data_collection       'Rapid Auto'
_computing_data_reduction        'Rapid Auto'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15429
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0657
_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)+(0.0388P)²+73.2589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                6706
_reflns_number_total             7242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00967a.txt
_cod_data_source_block           mmm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2071.2(8)
_cod_database_code               7238373
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
Mo1 Mo 0.39668(9) 0.15122(8) 0.16808(8) 0.0200(2) Uani 1 1 d .
Mo2 Mo 0.70628(9) 0.22874(8) 0.26916(8) 0.0211(2) Uani 1 1 d .
Mo3 Mo 0.43956(9) 0.02269(9) -0.25249(8) 0.0252(2) Uani 1 1 d .
Mo4 Mo 0.18840(8) -0.06024(8) -0.11290(8) 0.0220(2) Uani 1 1 d .
Mo5 Mo 0.36330(9) 0.19323(9) -0.06954(9) 0.0279(3) Uani 1 1 d .
Mo6 Mo 0.66867(9) 0.24174(8) 0.01808(9) 0.0252(2) Uani 1 1 d .
Cu1 Cu 0.5000 0.5000 0.0000 0.0266(5) Uani 1 2 d S
Cu2 Cu 0.39604(14) 0.07013(12) 0.40820(13) 0.0328(4) Uani 1 1 d .
P1 P 0.5000 0.0000 0.0000 0.0136(7) Uani 1 2 d S
O22 O 0.5187(9) 0.2720(10) -0.0083(9) 0.067(4) Uani 1 1 d U
O21 O 0.4009(11) 0.0476(11) -0.0009(11) 0.012(3) Uani 0.50 1 d P
O20 O 0.4950(11) 0.0829(11) -0.0559(11) 0.009(3) Uani 0.50 1 d P
O19 O 0.3571(8) 0.1057(10) -0.2080(9) 0.074(5) Uani 1 1 d .
O18 O 0.5849(9) 0.1526(10) -0.1376(10) 0.066(3) Uani 1 1 d U
O17 O 0.6779(8) 0.1109(9) 0.3105(10) 0.049(3) Uani 1 1 d .
O16 O 0.8146(11) 0.1600(9) 0.2385(9) 0.052(3) Uani 1 1 d .
O15 O 0.4476(7) 0.0591(8) 0.2369(9) 0.043(3) Uani 1 1 d .
O14 O 0.2215(10) 0.0596(7) -0.1359(7) 0.052(3) Uani 1 1 d .
O13 O 0.3784(9) 0.2238(7) 0.0708(7) 0.050(3) Uani 1 1 d .
O12 O 0.8041(8) 0.3355(7) 0.3958(8) 0.042(2) Uani 1 1 d .
O11 O 0.7044(12) 0.2930(9) 0.1751(10) 0.056(3) Uani 1 1 d .
O10 O 0.3497(9) 0.2222(7) 0.2463(9) 0.044(3) Uani 1 1 d .
O9 O 0.2568(10) 0.0362(8) 0.0467(7) 0.055(3) Uani 1 1 d .
O8 O 0.2208(11) -0.1715(10) -0.0514(9) 0.055(3) Uani 1 1 d .
O7 O 0.7440(8) 0.3586(6) 0.0292(7) 0.0272(18) Uani 1 1 d .
O6 O 0.5631(7) 0.2438(9) 0.2505(10) 0.048(3) Uani 1 1 d .
O5 O 0.4134(7) 0.0343(7) -0.3694(7) 0.0303(19) Uani 1 1 d .
O4 O 0.0439(7) -0.0915(9) -0.1606(7) 0.039(2) Uani 1 1 d .
O3 O 0.2924(8) 0.2777(7) -0.1069(7) 0.0312(19) Uani 1 1 d .
O2 O 0.5305(11) 0.0672(10) 0.1223(11) 0.011(3) Uani 0.50 1 d P
O1 O 0.6220(12) 0.0939(11) 0.0746(11) 0.014(3) Uani 0.50 1 d P
OW1 O -0.0050(9) 0.6326(8) 0.6825(8) 0.043(2) Uani 1 1 d .
OW2 O -0.1795(10) -0.2523(9) -0.3217(10) 0.061(3) Uani 1 1 d .
N6 N 0.0630(8) -0.1239(8) 0.1373(8) 0.023(2) Uani 1 1 d .
N5 N 0.2399(9) -0.0334(8) 0.2986(8) 0.030(2) Uani 1 1 d .
N4 N 0.5459(8) 0.1807(8) 0.5246(8) 0.025(2) Uani 1 1 d .
N3 N 0.7133(9) 0.2873(8) 0.6909(8) 0.025(2) Uani 1 1 d .
N2 N 0.6134(8) 0.5548(8) 0.3230(7) 0.021(2) Uani 1 1 d .
N1 N 0.5410(8) 0.5461(8) 0.1517(8) 0.023(2) Uani 1 1 d .
C21 C 0.7241(11) 0.3084(11) 0.6086(11) 0.034(3) Uani 1 1 d .
H21A H 0.7891 0.3593 0.6207 0.041 Uiso 1 1 calc R
C20 C 0.7823(10) 0.5239(10) 0.8988(10) 0.030(3) Uani 1 1 d .
H20A H 0.7128 0.4846 0.8902 0.036 Uiso 1 1 calc R
C19 C 0.9497(11) 0.5267(10) 0.8797(10) 0.032(3) Uani 1 1 d .
H19A H 0.9949 0.4890 0.8585 0.038 Uiso 1 1 calc R
C18 C 0.8030(11) 0.3403(10) 0.8143(10) 0.032(3) Uani 1 1 d .
H18A H 0.8713 0.3154 0.8275 0.038 Uiso 1 1 calc R
H18B H 0.7685 0.3167 0.8529 0.038 Uiso 1 1 calc R
C17 C 0.1558(11) -0.0715(11) 0.3219(11) 0.035(3) Uani 1 1 d .
H17A H 0.1718 -0.0593 0.3943 0.041 Uiso 1 1 calc R
C16 C 0.9879(10) 0.6417(10) 0.9257(10) 0.028(3) Uani 1 1 d .
H16A H 1.0570 0.6804 0.9331 0.034 Uiso 1 1 calc R
C15 C 0.0479(12) -0.1287(11) 0.2244(11) 0.036(3) Uani 1 1 d .
H15A H -0.0228 -0.1643 0.2165 0.044 Uiso 1 1 calc R
C14 C 0.1791(11) -0.0671(9) 0.1855(10) 0.030(3) Uani 1 1 d .
H14A H 0.2130 -0.0530 0.1457 0.035 Uiso 1 1 calc R
C13 C 0.6216(12) 0.2405(11) 0.5076(12) 0.038(3) Uani 1 1 d .
H13A H 0.6051 0.2353 0.4369 0.046 Uiso 1 1 calc R
C12 C 0.8454(9) 0.4660(9) 0.8644(9) 0.024(2) Uani 1 1 d .
C11 C 0.8194(12) 0.6405(11) 0.9464(11) 0.034(3) Uani 1 1 d .
H11A H 0.7750 0.6788 0.9685 0.041 Uiso 1 1 calc R
C10 C 0.6037(10) 0.2108(9) 0.6361(10) 0.026(3) Uani 1 1 d .
H10A H 0.5726 0.1827 0.6717 0.031 Uiso 1 1 calc R
C7 C 0.5927(10) 0.6528(10) 0.3294(10) 0.026(3) Uani 1 1 d .
H7A H 0.6060 0.7115 0.3939 0.032 Uiso 1 1 calc R
C6 C 0.5775(10) 0.4914(10) 0.2136(10) 0.026(3) Uani 1 1 d .
H6A H 0.5782 0.4189 0.1855 0.032 Uiso 1 1 calc R
C5 C 0.5495(11) 0.6482(10) 0.2250(11) 0.029(3) Uani 1 1 d .
H5A H 0.5286 0.7043 0.2049 0.035 Uiso 1 1 calc R
C4 C 0.4541(12) 0.4876(12) 0.3899(10) 0.035(3) Uani 1 1 d .
H4A H 0.4218 0.4777 0.3149 0.042 Uiso 1 1 calc R
C3 C 0.6593(12) 0.5226(11) 0.4169(11) 0.032(3) Uani 1 1 d .
H3A H 0.7364 0.5785 0.4802 0.038 Uiso 1 1 calc R
H3B H 0.6718 0.4519 0.3912 0.038 Uiso 1 1 calc R
C2 C 0.6198(12) 0.5218(11) 0.5691(10) 0.032(3) Uani 1 1 d .
H2A H 0.7012 0.5352 0.6158 0.039 Uiso 1 1 calc R
C1 C 0.5746(11) 0.5115(9) 0.4582(9) 0.024(2) Uani 1 1 d .
N8 N 0.0939(9) 0.3005(8) -0.4216(8) 0.029(2) Uani 1 1 d .
C28 C 0.0827(10) 0.4557(10) -0.3311(12) 0.034(3) Uani 1 1 d .
H28A H 0.0645 0.5212 -0.3157 0.041 Uiso 1 1 calc R
N7 N 0.1422(14) 0.4187(12) -0.2526(14) 0.067(4) Uani 1 1 d .
C27 C 0.0554(11) 0.3842(11) -0.4312(12) 0.038(3) Uani 1 1 d .
H27A H 0.0152 0.3909 -0.4988 0.046 Uiso 1 1 calc R
C26 C 0.1492(11) 0.3207(10) -0.3099(10) 0.032(3) Uani 1 1 d .
H26A H 0.1850 0.2758 -0.2788 0.038 Uiso 1 1 calc R
C25 C 0.0796(12) 0.2014(10) -0.5158(10) 0.032(3) Uani 1 1 d .
H25A H 0.1555 0.2093 -0.5117 0.038 Uiso 1 1 calc R
H25B H 0.0209 0.1967 -0.5888 0.038 Uiso 1 1 calc R
C24 C 0.1204(11) 0.0566(10) -0.4441(11) 0.032(3) Uani 1 1 d .
H24A H 0.2022 0.0940 -0.4074 0.038 Uiso 1 1 calc R
C23 C -0.0834(11) 0.0370(10) -0.5671(10) 0.029(3) Uani 1 1 d .
H23A H -0.1395 0.0605 -0.6133 0.034 Uiso 1 1 calc R
C22 C 0.0396(10) 0.0963(9) -0.5081(9) 0.024(2) Uani 1 1 d .
C9 C 0.9681(11) 0.8256(10) 1.0145(11) 0.030(3) Uani 1 1 d .
H9A H 0.9988 0.8518 0.9746 0.036 Uiso 1 1 calc R
H9B H 0.9004 0.8501 1.0061 0.036 Uiso 1 1 calc R
C8 C 0.9256(10) 0.6987(10) 0.9600(9) 0.025(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'
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'
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'
H H 0.0000 0.0000 '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
O10 Mo1 O9 102.1(5) . .
O10 Mo1 O15 100.7(5) . .
O9 Mo1 O15 92.0(4) . .
O10 Mo1 O13 101.3(5) . .
O9 Mo1 O13 88.1(4) . .
O15 Mo1 O13 157.5(5) . .
O10 Mo1 O6 101.8(5) . .
O9 Mo1 O6 155.7(5) . .
O15 Mo1 O6 87.9(3) . .
O13 Mo1 O6 82.9(4) . .
O10 Mo1 O21 159.3(5) . .
O9 Mo1 O21 63.8(5) . .
O15 Mo1 O21 95.0(5) . .
O13 Mo1 O21 64.9(5) . .
O6 Mo1 O21 92.0(5) . .
O10 Mo1 O2 158.8(5) . .
O9 Mo1 O2 95.2(5) . .
O15 Mo1 O2 66.2(4) . .
O13 Mo1 O2 91.4(5) . .
O6 Mo1 O2 62.7(5) . .
O21 Mo1 O2 41.8(4) . .
O12 Mo2 O6 101.0(5) . .
O12 Mo2 O11 100.0(6) . .
O6 Mo2 O11 93.2(4) . .
O12 Mo2 O17 101.8(5) . .
O6 Mo2 O17 88.2(4) . .
O11 Mo2 O17 157.5(5) . .
O12 Mo2 O16 100.3(5) . .
O6 Mo2 O16 158.3(5) . .
O11 Mo2 O16 86.8(4) . .
O17 Mo2 O16 83.8(4) . .
O12 Mo2 O2 159.4(5) . .
O6 Mo2 O2 64.8(5) . .
O11 Mo2 O2 95.8(5) . .
O17 Mo2 O2 64.5(4) . .
O16 Mo2 O2 93.7(5) . .
O12 Mo2 O1 159.1(5) . .
O6 Mo2 O1 96.0(5) . .
O11 Mo2 O1 66.7(5) . .
O17 Mo2 O1 90.8(5) . .
O16 Mo2 O1 64.1(5) . .
O2 Mo2 O1 41.5(4) . .
O5 Mo3 O19 101.9(6) . .
O5 Mo3 O17 102.4(5) . 2_655
O19 Mo3 O17 92.5(5) . 2_655
O5 Mo3 O18 100.2(5) . .
O19 Mo3 O18 87.2(4) . .
O17 Mo3 O18 157.0(5) 2_655 .
O5 Mo3 O15 100.9(4) . 2_655
O19 Mo3 O15 156.7(5) . 2_655
O17 Mo3 O15 87.6(4) 2_655 2_655
O18 Mo3 O15 83.7(4) . 2_655
O5 Mo3 O20 157.7(4) . .
O19 Mo3 O20 64.0(5) . .
O17 Mo3 O20 95.7(5) 2_655 .
O18 Mo3 O20 63.6(5) . .
O15 Mo3 O20 92.8(4) 2_655 .
O5 Mo3 O2 158.3(4) . 2_655
O19 Mo3 O2 95.2(6) . 2_655
O17 Mo3 O2 63.3(4) 2_655 2_655
O18 Mo3 O2 93.7(5) . 2_655
O15 Mo3 O2 64.1(4) 2_655 2_655
O20 Mo3 O2 43.8(4) . 2_655
O4 Mo4 O14 103.0(5) . .
O4 Mo4 O16 101.4(5) . 2_655
O14 Mo4 O16 95.0(4) . 2_655
O4 Mo4 O9 100.6(5) . .
O14 Mo4 O9 89.9(4) . .
O16 Mo4 O9 155.7(5) 2_655 .
O4 Mo4 O8 98.8(5) . .
O14 Mo4 O8 157.7(5) . .
O16 Mo4 O8 85.6(4) 2_655 .
O9 Mo4 O8 81.0(4) . .
O4 Mo4 O21 159.7(5) . .
O14 Mo4 O21 66.8(5) . .
O16 Mo4 O21 97.1(5) 2_655 .
O9 Mo4 O21 63.1(5) . .
O8 Mo4 O21 90.9(5) . .
O4 Mo4 O1 157.5(5) . 2_655
O14 Mo4 O1 95.5(5) . 2_655
O16 Mo4 O1 63.9(5) 2_655 2_655
O9 Mo4 O1 92.0(5) . 2_655
O8 Mo4 O1 64.7(4) . 2_655
O21 Mo4 O1 42.0(4) . 2_655
O3 Mo5 O22 102.8(5) . .
O3 Mo5 O13 101.2(5) . .
O22 Mo5 O13 95.0(5) . .
O3 Mo5 O19 101.4(5) . .
O22 Mo5 O19 88.5(4) . .
O13 Mo5 O19 155.8(6) . .
O3 Mo5 O14 99.2(5) . .
O22 Mo5 O14 157.2(5) . .
O13 Mo5 O14 86.4(4) . .
O19 Mo5 O14 81.4(4) . .
O3 Mo5 O20 158.9(4) . .
O22 Mo5 O20 65.1(5) . .
O13 Mo5 O20 97.2(5) . .
O19 Mo5 O20 62.6(5) . .
O14 Mo5 O20 92.2(5) . .
O3 Mo5 O21 156.2(4) . .
O22 Mo5 O21 97.3(5) . .
O13 Mo5 O21 64.3(4) . .
O19 Mo5 O21 91.5(6) . .
O14 Mo5 O21 62.8(4) . .
O20 Mo5 O21 44.2(4) . .
O7 Mo6 O8 102.7(5) . 2_655
O7 Mo6 O18 101.4(5) . .
O8 Mo6 O18 94.6(5) 2_655 .
O7 Mo6 O11 100.0(4) . .
O8 Mo6 O11 89.0(4) 2_655 .
O18 Mo6 O11 156.9(5) . .
O7 Mo6 O22 99.4(5) . .
O8 Mo6 O22 157.3(6) 2_655 .
O18 Mo6 O22 86.1(4) . .
O11 Mo6 O22 82.0(5) . .
O7 Mo6 O20 157.0(4) . .
O8 Mo6 O20 96.7(5) 2_655 .
O18 Mo6 O20 64.5(5) . .
O11 Mo6 O20 92.4(5) . .
O22 Mo6 O20 63.1(5) . .
O7 Mo6 O1 158.6(4) . .
O8 Mo6 O1 65.8(5) 2_655 .
O18 Mo6 O1 97.5(5) . .
O11 Mo6 O1 63.3(4) . .
O22 Mo6 O1 91.6(5) . .
O20 Mo6 O1 43.5(4) . .
N1 Cu1 N1 180.0(2) 2_665 .
N4 Cu2 N5 174.8(4) . .
O1 P1 O1 180.0(16) . 2_655
O1 P1 O2 67.5(7) . .
O1 P1 O2 112.5(7) 2_655 .
O1 P1 O2 112.5(7) . 2_655
O1 P1 O2 67.5(7) 2_655 2_655
O2 P1 O2 180.0(9) . 2_655
O1 P1 O21 69.7(7) . 2_655
O1 P1 O21 110.3(7) 2_655 2_655
O2 P1 O21 110.9(7) . 2_655
O2 P1 O21 69.1(7) 2_655 2_655
O1 P1 O21 110.3(7) . .
O1 P1 O21 69.7(7) 2_655 .
O2 P1 O21 69.1(7) . .
O2 P1 O21 110.9(7) 2_655 .
O21 P1 O21 180.0(17) 2_655 .
O1 P1 O20 72.1(6) . .
O1 P1 O20 107.9(6) 2_655 .
O2 P1 O20 107.9(7) . .
O2 P1 O20 72.1(7) 2_655 .
O21 P1 O20 107.1(6) 2_655 .
O21 P1 O20 72.9(6) . .
O1 P1 O20 107.9(6) . 2_655
O1 P1 O20 72.1(6) 2_655 2_655
O2 P1 O20 72.1(7) . 2_655
O2 P1 O20 107.9(7) 2_655 2_655
O21 P1 O20 72.9(6) 2_655 2_655
O21 P1 O20 107.1(6) . 2_655
O20 P1 O20 180.0(7) . 2_655
Mo5 O22 Mo6 138.0(7) . .
P1 O21 O2 55.4(6) . .
P1 O21 O1 54.9(6) . 2_655
O2 O21 O1 93.6(9) . 2_655
P1 O21 Mo4 125.0(7) . .
O2 O21 Mo4 138.5(8) . .
O1 O21 Mo4 70.2(6) 2_655 .
P1 O21 Mo1 125.0(7) . .
O2 O21 Mo1 69.7(6) . .
O1 O21 Mo1 132.8(8) 2_655 .
Mo4 O21 Mo1 93.2(4) . .
P1 O21 Mo5 120.6(6) . .
O2 O21 Mo5 125.0(8) . .
O1 O21 Mo5 131.0(8) 2_655 .
Mo4 O21 Mo5 91.9(4) . .
Mo1 O21 Mo5 91.9(5) . .
P1 O20 Mo3 123.0(7) . .
P1 O20 Mo5 122.2(6) . .
Mo3 O20 Mo5 93.6(4) . .
P1 O20 Mo6 122.7(6) . .
Mo3 O20 Mo6 93.8(4) . .
Mo5 O20 Mo6 93.4(4) . .
Mo3 O19 Mo5 139.1(7) . .
Mo6 O18 Mo3 138.0(7) . .
Mo3 O17 Mo2 139.2(6) 2_655 .
Mo4 O16 Mo2 138.0(7) 2_655 .
Mo1 O15 Mo3 137.5(6) . 2_655
Mo4 O14 Mo5 138.0(6) . .
Mo5 O13 Mo1 138.7(6) . .
Mo2 O11 Mo6 137.0(6) . .
Mo1 O9 Mo4 138.6(7) . .
Mo6 O8 Mo4 137.6(6) 2_655 .
Mo2 O6 Mo1 138.6(7) . .
P1 O2 O1 56.1(6) . .
P1 O2 O21 55.5(6) . .
O1 O2 O21 93.9(9) . .
P1 O2 Mo2 125.4(7) . .
O1 O2 Mo2 69.4(6) . .
O21 O2 Mo2 132.1(8) . .
P1 O2 Mo1 124.0(7) . .
O1 O2 Mo1 137.2(8) . .
O21 O2 Mo1 68.5(6) . .
Mo2 O2 Mo1 93.3(4) . .
P1 O2 Mo3 120.8(7) . 2_655
O1 O2 Mo3 126.4(8) . 2_655
O21 O2 Mo3 130.4(8) . 2_655
Mo2 O2 Mo3 92.4(4) . 2_655
Mo1 O2 Mo3 91.9(4) . 2_655
P1 O1 O2 56.4(6) . .
P1 O1 O21 55.4(6) . 2_655
O2 O1 O21 94.2(9) . 2_655
P1 O1 Mo2 125.5(7) . .
O2 O1 Mo2 69.2(6) . .
O21 O1 Mo2 137.8(8) 2_655 .
P1 O1 Mo4 123.1(8) . 2_655
O2 O1 Mo4 131.4(8) . 2_655
O21 O1 Mo4 67.8(6) 2_655 2_655
Mo2 O1 Mo4 93.9(5) . 2_655
P1 O1 Mo6 121.4(7) . .
O2 O1 Mo6 132.7(8) . .
O21 O1 Mo6 124.3(8) 2_655 .
Mo2 O1 Mo6 92.4(5) . .
Mo4 O1 Mo6 91.6(4) 2_655 .
C14 N6 C15 107.3(10) . .
C14 N6 C9 126.8(10) . 1_444
C15 N6 C9 125.9(10) . 1_444
C14 N5 C17 105.4(10) . .
C14 N5 Cu2 127.7(9) . .
C17 N5 Cu2 125.6(8) . .
C10 N4 C13 106.2(10) . .
C10 N4 Cu2 128.5(8) . .
C13 N4 Cu2 125.1(9) . .
C10 N3 C21 106.7(10) . .
C10 N3 C18 126.8(10) . .
C21 N3 C18 126.5(10) . .
C6 N2 C7 107.3(9) . .
C6 N2 C3 126.6(10) . .
C7 N2 C3 126.0(9) . .
C6 N1 C5 105.9(10) . .
C6 N1 Cu1 126.7(8) . .
C5 N1 Cu1 127.3(8) . .
C13 C21 N3 106.3(11) . .
C13 C21 H21A 126.8 . .
N3 C21 H21A 126.8 . .
C12 C20 C11 121.8(11) . .
C12 C20 H20A 119.1 . .
C11 C20 H20A 119.1 . .
C16 C19 C12 121.5(11) . .
C16 C19 H19A 119.3 . .
C12 C19 H19A 119.3 . .
N3 C18 C12 112.1(10) . .
N3 C18 H18A 109.2 . .
C12 C18 H18A 109.2 . .
N3 C18 H18B 109.2 . .
C12 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C15 C17 N5 109.9(11) . .
C15 C17 H17A 125.0 . .
N5 C17 H17A 125.0 . .
C8 C16 C19 120.4(11) . .
C8 C16 H16A 119.8 . .
C19 C16 H16A 119.8 . .
C17 C15 N6 106.2(11) . .
C17 C15 H15A 126.9 . .
N6 C15 H15A 126.9 . .
N5 C14 N6 111.1(11) . .
N5 C14 H14A 124.4 . .
N6 C14 H14A 124.4 . .
C21 C13 N4 109.8(12) . .
C21 C13 H13A 125.1 . .
N4 C13 H13A 125.1 . .
C20 C12 C19 117.9(11) . .
C20 C12 C18 120.2(11) . .
C19 C12 C18 121.8(11) . .
C20 C11 C8 118.4(11) . .
C20 C11 H11A 120.8 . .
C8 C11 H11A 120.8 . .
N4 C10 N3 111.0(10) . .
N4 C10 H10A 124.5 . .
N3 C10 H10A 124.5 . .
C5 C7 N2 107.1(10) . .
C5 C7 H7A 126.5 . .
N2 C7 H7A 126.5 . .
N1 C6 N2 110.8(10) . .
N1 C6 H6A 124.6 . .
N2 C6 H6A 124.6 . .
C7 C5 N1 108.9(11) . .
C7 C5 H5A 125.6 . .
N1 C5 H5A 125.6 . .
C1 C4 C2 120.6(11) . 2_666
C1 C4 H4A 119.7 . .
C2 C4 H4A 119.7 2_666 .
N2 C3 C1 112.3(10) . .
N2 C3 H3A 109.2 . .
C1 C3 H3A 109.2 . .
N2 C3 H3B 109.2 . .
C1 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C4 C2 C1 121.0(12) 2_666 .
C4 C2 H2A 119.5 2_666 .
C1 C2 H2A 119.5 . .
C4 C1 C2 118.3(11) . .
C4 C1 C3 122.5(10) . .
C2 C1 C3 119.1(11) . .
C27 N8 C26 108.3(11) . .
C27 N8 C25 126.2(11) . .
C26 N8 C25 125.5(10) . .
C27 C28 N7 108.8(12) . .
C27 C28 H28A 125.6 . .
N7 C28 H28A 125.6 . .
C26 N7 C28 106.8(13) . .
C28 C27 N8 109.2(12) . .
C28 C27 H27A 125.4 . .
N8 C27 H27A 125.4 . .
N7 C26 N8 106.8(12) . .
N7 C26 H26A 126.6 . .
N8 C26 H26A 126.6 . .
N8 C25 C22 110.6(10) . .
N8 C25 H25A 109.5 . .
C22 C25 H25A 109.5 . .
N8 C25 H25B 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C23 C24 C22 121.8(12) 2_554 .
C23 C24 H24A 119.1 2_554 .
C22 C24 H24A 119.1 . .
C24 C23 C22 119.3(11) 2_554 .
C24 C23 H23A 120.3 2_554 .
C22 C23 H23A 120.3 . .
C24 C22 C23 118.9(11) . .
C24 C22 C25 121.9(11) . .
C23 C22 C25 119.3(11) . .
N6 C9 C8 112.2(9) 1_666 .
N6 C9 H9A 109.2 1_666 .
C8 C9 H9A 109.2 . .
N6 C9 H9B 109.2 1_666 .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C16 C8 C11 120.1(11) . .
C16 C8 C9 121.3(11) . .
C11 C8 C9 118.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 1.643(8) .
Mo1 O9 1.847(9) .
Mo1 O15 1.858(8) .
Mo1 O13 1.926(8) .
Mo1 O6 1.931(8) .
Mo1 O21 2.435(13) .
Mo1 O2 2.454(13) .
Mo2 O12 1.654(8) .
Mo2 O6 1.845(8) .
Mo2 O11 1.846(9) .
Mo2 O17 1.925(8) .
Mo2 O16 1.951(9) .
Mo2 O2 2.403(13) .
Mo2 O1 2.407(14) .
Mo3 O5 1.650(8) .
Mo3 O19 1.837(9) .
Mo3 O17 1.847(9) 2_655
Mo3 O18 1.951(10) .
Mo3 O15 1.957(9) 2_655
Mo3 O20 2.417(12) .
Mo3 O2 2.495(13) 2_655
Mo4 O4 1.649(8) .
Mo4 O14 1.791(8) .
Mo4 O16 1.862(9) 2_655
Mo4 O9 1.928(9) .
Mo4 O8 1.990(9) .
Mo4 O21 2.424(12) .
Mo4 O1 2.464(14) 2_655
Mo5 O3 1.651(8) .
Mo5 O22 1.811(10) .
Mo5 O13 1.863(9) .
Mo5 O19 1.935(9) .
Mo5 O14 1.997(9) .
Mo5 O20 2.431(13) .
Mo5 O21 2.496(13) .
Mo6 O7 1.659(7) .
Mo6 O8 1.825(9) 2_655
Mo6 O18 1.843(11) .
Mo6 O11 1.962(10) .
Mo6 O22 1.980(10) .
Mo6 O20 2.433(12) .
Mo6 O1 2.500(13) .
Cu1 N1 1.873(9) 2_665
Cu1 N1 1.873(9) .
Cu2 N4 1.876(10) .
Cu2 N5 1.879(10) .
P1 O1 1.529(13) .
P1 O1 1.529(13) 2_655
P1 O2 1.535(13) .
P1 O2 1.535(13) 2_655
P1 O21 1.538(13) 2_655
P1 O21 1.538(13) .
P1 O20 1.581(12) .
P1 O20 1.581(12) 2_655
O21 O2 1.742(17) .
O21 O1 1.753(19) 2_655
O17 Mo3 1.847(9) 2_655
O16 Mo4 1.862(9) 2_655
O15 Mo3 1.957(9) 2_655
O8 Mo6 1.825(9) 2_655
O2 O1 1.702(18) .
O2 Mo3 2.495(13) 2_655
O1 O21 1.753(19) 2_655
O1 Mo4 2.464(14) 2_655
N6 C14 1.340(15) .
N6 C15 1.396(16) .
N6 C9 1.479(15) 1_444
N5 C14 1.337(15) .
N5 C17 1.390(16) .
N4 C10 1.327(15) .
N4 C13 1.362(16) .
N3 C10 1.345(14) .
N3 C21 1.386(16) .
N3 C18 1.468(15) .
N2 C6 1.345(14) .
N2 C7 1.367(15) .
N2 C3 1.469(15) .
N1 C6 1.319(15) .
N1 C5 1.389(15) .
C21 C13 1.348(19) .
C21 H21A 0.9300 .
C20 C12 1.366(17) .
C20 C11 1.396(17) .
C20 H20A 0.9300 .
C19 C16 1.377(17) .
C19 C12 1.388(17) .
C19 H19A 0.9300 .
C18 C12 1.506(16) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C17 C15 1.342(18) .
C17 H17A 0.9300 .
C16 C8 1.350(17) .
C16 H16A 0.9300 .
C15 H15A 0.9300 .
C14 H14A 0.9300 .
C13 H13A 0.9300 .
C11 C8 1.406(16) .
C11 H11A 0.9300 .
C10 H10A 0.9300 .
C7 C5 1.342(17) .
C7 H7A 0.9300 .
C6 H6A 0.9300 .
C5 H5A 0.9300 .
C4 C1 1.365(17) .
C4 C2 1.373(18) 2_666
C4 H4A 0.9300 .
C3 C1 1.510(17) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C2 C4 1.373(18) 2_666
C2 C1 1.400(15) .
C2 H2A 0.9300 .
N8 C27 1.325(16) .
N8 C26 1.360(15) .
N8 C25 1.482(16) .
C28 C27 1.302(19) .
C28 N7 1.36(2) .
C28 H28A 0.9300 .
N7 C26 1.352(19) .
C27 H27A 0.9300 .
C26 H26A 0.9300 .
C25 C22 1.501(16) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C24 C23 1.377(18) 2_554
C24 C22 1.378(17) .
C24 H24A 0.9300 .
C23 C24 1.377(18) 2_554
C23 C22 1.401(16) .
C23 H23A 0.9300 .
C9 N6 1.479(15) 1_666
C9 C8 1.519(16) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
