#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213679.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_7213679
loop_
_publ_author_name
'Li, Shaobin'
'Ma, Huiyuan'
'Pang, Haijun'
'Zhang, Zhuanfang'
'Yu, Yan'
'Liu, Heng'
'Yu, Tingting'
_publ_section_title
;
 Tuning the dimension of POM-based inorganic--organic hybrids from 3D
 self-penetrating framework to 1D poly-pendant chain via changing POM
 clusters and introducing secondary spacers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2045
_journal_paper_doi               10.1039/c3ce42064g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H31 Cu5 N36 O46 P W12,O'
_chemical_formula_sum            'C30 H31 Cu5 N36 O47 P W12'
_chemical_formula_weight         4202.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.372(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.437(4)
_cell_length_b                   21.933(6)
_cell_length_c                   21.811(6)
_cell_measurement_temperature    293(2)
_cell_volume                     7735(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30966
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    19.242
_exptl_absorpt_correction_T_max  0.031
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_density_diffrn    3.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7496.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.837
_refine_diff_density_min         -3.794
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9451
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0857
_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)+(0.0835P)²+1293.8562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                6171
_reflns_number_total             9676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42064g.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7213679
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'
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
W5 W 0.57760(7) 0.69188(5) 0.55669(6) 0.0411(3) Uani 1 1 d .
W2 W 0.74036(7) 0.88494(4) 0.58757(5) 0.0304(2) Uani 1 1 d .
W4 W 0.76237(7) 0.60589(4) 0.57555(5) 0.0321(3) Uani 1 1 d .
W7 W 0.93510(7) 0.66484(5) 0.51873(5) 0.0358(3) Uani 1 1 d .
W6 W 0.75239(9) 0.74114(5) 0.66317(5) 0.0420(3) Uani 1 1 d .
W1 W 0.92595(7) 0.79873(5) 0.60641(6) 0.0418(3) Uani 1 1 d .
Cu3 Cu 0.83037(18) 0.52333(12) 0.80492(13) 0.0266(6) Uani 1 1 d .
Cu1 Cu 0.7500 0.2500 0.5000 0.0306(9) Uani 1 2 d S
Cu2 Cu 0.67745(18) 0.45141(13) 0.65849(14) 0.0301(7) Uani 1 1 d .
P1 P 0.7500 0.7500 0.5000 0.0097(12) Uani 1 2 d S
O20 O 1.0245(13) 0.6252(10) 0.5268(9) 0.053(6) Uani 1 1 d .
N13 N 0.8313(12) 0.4479(8) 0.7530(9) 0.027(4) Uani 1 1 d .
N1 N 0.6798(12) 0.3401(8) 0.5822(8) 0.024(4) Uani 1 1 d .
N21 N 0.7134(12) 0.1878(9) 0.5622(9) 0.027(4) Uani 1 1 d U
N6 N 0.6721(13) 0.5232(9) 0.7142(8) 0.029(4) Uani 1 1 d .
N14 N 0.8813(14) 0.3580(10) 0.7422(11) 0.039(5) Uani 1 1 d U
N23 N 0.7156(13) 0.4243(9) 0.5374(10) 0.033(5) Uani 1 1 d .
C8 C 0.8900(16) 0.4078(10) 0.7764(12) 0.034(6) Uani 1 1 d .
C7 C 0.5408(15) 0.5322(10) 0.6511(11) 0.028(5) Uani 1 1 d U
N7 N 0.8269(12) 0.5919(8) 0.8677(8) 0.024(4) Uani 1 1 d .
C19 C 0.4601(14) 0.5539(11) 0.6350(12) 0.030(5) Uani 1 1 d .
H19 H 0.4446 0.5865 0.6576 0.036 Uiso 1 1 calc R
N9 N 0.6037(16) 0.6024(10) 0.7364(10) 0.043(6) Uani 1 1 d .
C11 C 0.7900(15) 0.5808(11) 0.9160(11) 0.029(5) Uani 1 1 d .
H11 H 0.7775 0.5410 0.9256 0.034 Uiso 1 1 calc R
O22 O 1.0095(16) 0.8210(10) 0.6541(13) 0.075(8) Uani 1 1 d .
N11 N 0.5630(12) 0.4849(9) 0.6204(9) 0.030(4) Uani 1 1 d .
O19 O 0.8562(15) 0.8673(11) 0.6092(11) 0.061(6) Uani 1 1 d U
C10 C 0.8438(18) 0.6486(10) 0.8524(11) 0.034(6) Uani 1 1 d .
H10 H 0.8677 0.6560 0.8176 0.041 Uiso 1 1 calc R
O15 O 0.8709(17) 0.6211(12) 0.5649(10) 0.071(8) Uani 1 1 d .
N3 N 0.7185(11) 0.5509(8) 0.7620(8) 0.022(4) Uani 1 1 d .
C2 C 0.7308(13) 0.3760(10) 0.5055(10) 0.021(4) Uani 1 1 d U
N12 N 0.7836(14) 0.4203(8) 0.7045(9) 0.030(4) Uani 1 1 d .
O11 O 0.7901(17) 0.6862(12) 0.5009(12) 0.015(5) Uani 0.50 1 d PU
N16 N 0.7068(12) 0.3254(8) 0.5299(9) 0.027(4) Uani 1 1 d .
O9 O 0.9524(13) 0.7276(9) 0.4629(10) 0.048(5) Uani 1 1 d U
O1W O 0.8989(15) 0.5773(11) 0.7368(10) 0.061(6) Uani 1 1 d .
O16 O 0.6485(14) 0.6224(10) 0.5661(11) 0.061(6) Uani 1 1 d U
O5 O 0.7531(18) 0.7360(9) 0.7388(10) 0.063(7) Uani 1 1 d .
O3 O 0.7685(12) 0.5373(9) 0.6114(9) 0.044(5) Uani 1 1 d U
O13 O 0.7842(17) 0.7795(12) 0.5645(13) 0.018(6) Uani 0.50 1 d PU
O18 O 0.7352(11) 0.9498(8) 0.6278(9) 0.038(4) Uani 1 1 d .
N2 N 0.6854(13) 0.4005(8) 0.5835(9) 0.030(5) Uani 1 1 d .
O1 O 0.5515(15) 0.6725(9) 0.4674(10) 0.055(5) Uani 1 1 d U
O2 O 0.7448(13) 0.5822(12) 0.4910(8) 0.061(7) Uani 1 1 d .
N4 N 0.9366(13) 0.4830(11) 0.8507(10) 0.038(5) Uani 1 1 d .
O4 O 0.4950(16) 0.6648(10) 0.5814(12) 0.066(7) Uani 1 1 d .
O14 O 0.9568(15) 0.7213(9) 0.5869(10) 0.055(6) Uani 1 1 d .
C6 C 0.6027(14) 0.5550(10) 0.7016(12) 0.029(5) Uani 1 1 d .
N8 N 0.6788(13) 0.5999(9) 0.7740(10) 0.030(4) Uani 1 1 d U
C9 C 0.9479(15) 0.4254(11) 0.8282(12) 0.030(5) Uani 1 1 d U
O2W O 0.6205(18) 0.3897(12) 0.7295(11) 0.084(10) Uani 1 1 d .
C12 C 0.7703(15) 0.6288(9) 0.9519(10) 0.026(5) Uani 1 1 d .
N15 N 0.8140(14) 0.3671(10) 0.6976(11) 0.040(5) Uani 1 1 d U
O21 O 0.8594(17) 0.7604(12) 0.6555(13) 0.074(7) Uani 1 1 d U
O8 O 0.8711(18) 0.6280(13) 0.4469(13) 0.080(8) Uani 1 1 d U
O6 O 0.6433(16) 0.7238(11) 0.6291(12) 0.067(6) Uani 1 1 d U
N18 N 1.0710(15) 0.4105(13) 0.9059(13) 0.054(7) Uani 1 1 d .
C16 C 1.0611(19) 0.4678(15) 0.9242(17) 0.056(9) Uani 1 1 d .
H16 H 1.1000 0.4846 0.9560 0.067 Uiso 1 1 calc R
C17 C 1.0157(19) 0.3906(17) 0.8604(16) 0.053(8) Uani 1 1 d .
H17 H 1.0206 0.3505 0.8477 0.064 Uiso 1 1 calc R
C15 C 0.9935(18) 0.5032(13) 0.8964(13) 0.044(7) Uani 1 1 d .
H15 H 0.9886 0.5427 0.9109 0.053 Uiso 1 1 calc R
O12 O 0.6585(17) 0.7463(12) 0.4887(12) 0.015(5) Uani 0.50 1 d PU
O7 O 0.7805(15) 0.6606(11) 0.6439(11) 0.060(6) Uani 1 1 d U
N20 N 0.4047(15) 0.5312(11) 0.5900(14) 0.050(6) Uani 1 1 d .
C21 C 0.4283(15) 0.4841(13) 0.5589(12) 0.039(6) Uani 1 1 d .
H21 H 0.3911 0.4666 0.5265 0.046 Uiso 1 1 calc R
C20 C 0.5104(17) 0.4600(14) 0.5749(13) 0.042(7) Uani 1 1 d .
H20 H 0.5264 0.4269 0.5532 0.051 Uiso 1 1 calc R
O10 O 0.7843(16) 0.7854(11) 0.4492(12) 0.012(5) Uani 0.50 1 d PU
O17 O 0.7267(14) 0.8247(10) 0.6476(11) 0.056(6) Uani 1 1 d U
O3W O 0.6263(13) 0.2254(11) 0.4316(12) 0.068(8) Uani 1 1 d .
C30 C 0.6752(16) 0.1981(10) 0.6097(12) 0.032(6) Uani 1 1 d .
H30 H 0.6607 0.2377 0.6186 0.039 Uiso 1 1 calc R
O23 O 0.5000 0.6602(11) 0.7500 0.036(6) 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'
V V 0.3005 0.5294 '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'
W W -0.8490 6.8722 '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
O4 W5 O9 102.4(10) . 7_666
O4 W5 O6 103.9(12) . .
O9 W5 O6 85.9(10) 7_666 .
O4 W5 O16 101.5(11) . .
O9 W5 O16 156.1(10) 7_666 .
O6 W5 O16 87.7(10) . .
O4 W5 O1 101.5(12) . .
O9 W5 O1 88.6(9) 7_666 .
O6 W5 O1 154.6(11) . .
O16 W5 O1 87.3(10) . .
O4 W5 O10 161.6(12) . 7_666
O9 W5 O10 90.3(9) 7_666 7_666
O6 W5 O10 63.4(10) . 7_666
O16 W5 O10 66.3(10) . 7_666
O1 W5 O10 91.9(9) . 7_666
O4 W5 O12 158.2(11) . .
O9 W5 O12 63.5(9) 7_666 .
O6 W5 O12 92.0(10) . .
O16 W5 O12 93.8(10) . .
O1 W5 O12 63.6(9) . .
O10 W5 O12 40.1(9) 7_666 .
O18 W2 O8 101.6(11) . 7_666
O18 W2 O17 101.8(10) . .
O8 W2 O17 86.7(11) 7_666 .
O18 W2 O2 100.1(10) . 7_666
O8 W2 O2 88.4(11) 7_666 7_666
O17 W2 O2 158.1(10) . 7_666
O18 W2 O19 100.6(10) . .
O8 W2 O19 157.6(11) 7_666 .
O17 W2 O19 85.8(10) . .
O2 W2 O19 90.8(10) 7_666 .
O18 W2 O11 157.3(9) . 7_666
O8 W2 O11 62.8(11) 7_666 7_666
O17 W2 O11 93.9(9) . 7_666
O2 W2 O11 65.0(9) 7_666 7_666
O19 W2 O11 96.8(9) . 7_666
O18 W2 O13 158.6(9) . .
O8 W2 O13 94.3(11) 7_666 .
O17 W2 O13 64.5(9) . .
O2 W2 O13 94.6(10) 7_666 .
O19 W2 O13 63.5(10) . .
O11 W2 O13 44.1(9) 7_666 .
O3 W4 O15 103.7(11) . .
O3 W4 O16 101.4(10) . .
O15 W4 O16 154.8(12) . .
O3 W4 O2 101.1(10) . .
O15 W4 O2 84.8(9) . .
O16 W4 O2 88.4(10) . .
O3 W4 O7 102.3(10) . .
O15 W4 O7 88.1(10) . .
O16 W4 O7 88.7(10) . .
O2 W4 O7 156.5(11) . .
O3 W4 O11 158.0(9) . .
O15 W4 O11 60.2(10) . .
O16 W4 O11 95.0(10) . .
O2 W4 O11 64.6(9) . .
O7 W4 O11 92.5(9) . .
O20 W7 O15 104.3(12) . .
O20 W7 O9 102.3(10) . .
O15 W7 O9 153.2(12) . .
O20 W7 O8 102.1(12) . .
O15 W7 O8 86.8(11) . .
O9 W7 O8 84.5(11) . .
O20 W7 O14 102.3(10) . .
O15 W7 O14 87.6(9) . .
O9 W7 O14 90.0(9) . .
O8 W7 O14 155.6(11) . .
O20 W7 O11 160.2(10) . .
O15 W7 O11 62.6(11) . .
O9 W7 O11 90.8(9) . .
O8 W7 O11 64.1(11) . .
O14 W7 O11 92.3(9) . .
O20 W7 O12 158.8(10) . 7_666
O15 W7 O12 92.0(11) . 7_666
O9 W7 O12 63.1(9) . 7_666
O8 W7 O12 92.0(11) . 7_666
O14 W7 O12 64.4(9) . 7_666
O11 W7 O12 40.9(9) . 7_666
O5 W6 O21 105.7(13) . .
O5 W6 O6 102.6(13) . .
O21 W6 O6 151.6(12) . .
O5 W6 O7 101.6(10) . .
O21 W6 O7 85.3(11) . .
O6 W6 O7 88.7(11) . .
O5 W6 O17 101.9(10) . .
O21 W6 O17 87.0(11) . .
O6 W6 O17 87.6(10) . .
O7 W6 O17 156.5(10) . .
O5 W6 O13 159.3(11) . .
O21 W6 O13 59.0(11) . .
O6 W6 O13 93.5(10) . .
O7 W6 O13 91.5(10) . .
O17 W6 O13 65.6(9) . .
O5 W6 O10 157.8(11) . 7_666
O21 W6 O10 91.7(10) . 7_666
O6 W6 O10 60.7(10) . 7_666
O7 W6 O10 65.6(9) . 7_666
O17 W6 O10 92.5(9) . 7_666
O13 W6 O10 42.9(9) . 7_666
O22 W1 O1 100.1(13) . 7_666
O22 W1 O14 100.8(12) . .
O1 W1 O14 90.4(9) 7_666 .
O22 W1 O21 106.3(13) . .
O1 W1 O21 153.5(12) 7_666 .
O14 W1 O21 86.1(11) . .
O22 W1 O19 100.7(12) . .
O1 W1 O19 88.5(10) 7_666 .
O14 W1 O19 158.4(11) . .
O21 W1 O19 85.3(11) . .
O22 W1 O13 161.0(13) . .
O1 W1 O13 93.6(10) 7_666 .
O14 W1 O13 92.2(10) . .
O21 W1 O13 60.4(11) . .
O19 W1 O13 66.3(10) . .
O22 W1 O12 157.8(13) . 7_666
O1 W1 O12 64.8(9) 7_666 7_666
O14 W1 O12 65.0(9) . 7_666
O21 W1 O12 90.2(11) . 7_666
O19 W1 O12 95.2(10) . 7_666
O13 W1 O12 41.2(9) . 7_666
N3 Cu3 N13 94.8(7) . .
N3 Cu3 N7 87.5(7) . .
N13 Cu3 N7 171.9(8) . .
N3 Cu3 N4 171.5(9) . .
N13 Cu3 N4 80.0(8) . .
N7 Cu3 N4 96.6(8) . .
N3 Cu3 O1W 93.3(8) . .
N13 Cu3 O1W 90.3(8) . .
N7 Cu3 O1W 97.4(8) . .
N4 Cu3 O1W 93.6(9) . .
N16 Cu1 N16 180.0(11) 7_656 .
N16 Cu1 N21 80.1(8) 7_656 .
N16 Cu1 N21 99.9(8) . .
N16 Cu1 N21 99.9(8) 7_656 7_656
N16 Cu1 N21 80.1(8) . 7_656
N21 Cu1 N21 180.000(3) . 7_656
N16 Cu1 O3W 85.3(7) 7_656 .
N16 Cu1 O3W 94.7(7) . .
N21 Cu1 O3W 86.8(9) . .
N21 Cu1 O3W 93.2(9) 7_656 .
N16 Cu1 O3W 94.7(7) 7_656 7_656
N16 Cu1 O3W 85.3(7) . 7_656
N21 Cu1 O3W 93.2(9) . 7_656
N21 Cu1 O3W 86.8(9) 7_656 7_656
O3W Cu1 O3W 180.000(2) . 7_656
N12 Cu2 N6 95.5(8) . .
N12 Cu2 N2 92.3(8) . .
N6 Cu2 N2 162.0(9) . .
N12 Cu2 N11 173.4(8) . .
N6 Cu2 N11 80.0(8) . .
N2 Cu2 N11 93.4(8) . .
N12 Cu2 O2W 83.6(9) . .
N6 Cu2 O2W 89.2(10) . .
N2 Cu2 O2W 107.8(10) . .
N11 Cu2 O2W 91.6(9) . .
O12 P1 O12 180.0(4) . 7_666
O12 P1 O10 66.4(14) . 7_666
O12 P1 O10 113.6(14) 7_666 7_666
O12 P1 O10 113.6(14) . .
O12 P1 O10 66.4(14) 7_666 .
O10 P1 O10 180.000(7) 7_666 .
O12 P1 O11 111.7(14) . .
O12 P1 O11 68.3(14) 7_666 .
O10 P1 O11 75.2(14) 7_666 .
O10 P1 O11 104.8(14) . .
O12 P1 O11 68.3(14) . 7_666
O12 P1 O11 111.7(14) 7_666 7_666
O10 P1 O11 104.8(14) 7_666 7_666
O10 P1 O11 75.2(14) . 7_666
O11 P1 O11 180.000(9) . 7_666
O12 P1 O13 111.3(14) . .
O12 P1 O13 68.7(14) 7_666 .
O10 P1 O13 71.3(14) 7_666 .
O10 P1 O13 108.7(14) . .
O11 P1 O13 106.3(14) . .
O11 P1 O13 73.7(14) 7_666 .
O12 P1 O13 68.7(14) . 7_666
O12 P1 O13 111.3(14) 7_666 7_666
O10 P1 O13 108.7(14) 7_666 7_666
O10 P1 O13 71.3(14) . 7_666
O11 P1 O13 73.7(14) . 7_666
O11 P1 O13 106.3(14) 7_666 7_666
O13 P1 O13 180.000(7) . 7_666
C8 N13 N12 106.5(19) . .
C8 N13 Cu3 113.9(17) . .
N12 N13 Cu3 139.0(15) . .
N2 N1 N16 103.1(18) . .
C30 N21 C12 119(2) . 4_646
C30 N21 Cu1 129.0(15) . .
C12 N21 Cu1 112.4(15) 4_646 .
N3 N6 C6 106.0(18) . .
N3 N6 Cu2 139.2(16) . .
C6 N6 Cu2 114.8(16) . .
C8 N14 N15 106(2) . .
N2 N23 C2 102.6(18) . .
N14 C8 N13 109(2) . .
N14 C8 C9 133(2) . .
N13 C8 C9 118(2) . .
N11 C7 C19 118(2) . .
N11 C7 C6 116(2) . .
C19 C7 C6 126(2) . .
C11 N7 C10 121(2) . .
C11 N7 Cu3 117.9(16) . .
C10 N7 Cu3 119.2(15) . .
N20 C19 C7 124(2) . .
C6 N9 N8 104(2) . .
N7 C11 C12 120(2) . .
C20 N11 C7 120(2) . .
C20 N11 Cu2 126.0(19) . .
C7 N11 Cu2 113.1(15) . .
W1 O19 W2 136.9(13) . .
N7 C10 C30 119(2) . 4_656
W7 O15 W4 144.1(17) . .
N8 N3 N6 107.2(17) . .
N8 N3 Cu3 127.2(14) . .
N6 N3 Cu3 125.6(14) . .
N23 C2 N16 111(2) . .
N23 C2 C12 130(2) . 6_565
N16 C2 C12 118.4(19) . 6_565
N15 N12 N13 108(2) . .
N15 N12 Cu2 125.4(17) . .
N13 N12 Cu2 125.7(14) . .
P1 O11 O12 54.0(12) . 7_666
P1 O11 W7 126.1(14) . .
O12 O11 W7 72.1(13) 7_666 .
P1 O11 W2 122.5(14) . 7_666
O12 O11 W2 133.0(16) 7_666 7_666
W7 O11 W2 93.4(9) . 7_666
P1 O11 W4 121.4(14) . .
O12 O11 W4 132.3(16) 7_666 .
W7 O11 W4 92.9(9) . .
W2 O11 W4 91.7(9) 7_666 .
C2 N16 N1 108.1(17) . .
C2 N16 Cu1 115.1(15) . .
N1 N16 Cu1 133.2(16) . .
W5 O9 W7 140.7(12) 7_666 .
W4 O16 W5 137.9(14) . .
P1 O13 O12 53.6(12) . 7_666
P1 O13 O10 53.9(12) . 7_666
O12 O13 O10 91.8(17) 7_666 7_666
P1 O13 W1 126.1(15) . .
O12 O13 W1 72.5(13) 7_666 .
O10 O13 W1 137.8(17) 7_666 .
P1 O13 W6 123.4(15) . .
O12 O13 W6 135.2(17) 7_666 .
O10 O13 W6 69.5(12) 7_666 .
W1 O13 W6 94.1(10) . .
P1 O13 W2 119.7(14) . .
O12 O13 W2 130.8(17) 7_666 .
O10 O13 W2 124.7(16) 7_666 .
W1 O13 W2 93.2(9) . .
W6 O13 W2 91.5(9) . .
N23 N2 N1 114.6(18) . .
N23 N2 Cu2 119.6(15) . .
N1 N2 Cu2 124.1(15) . .
W1 O1 W5 139.0(13) 7_666 .
W4 O2 W2 138.5(13) . 7_666
C15 N4 C9 117(2) . .
C15 N4 Cu3 131(2) . .
C9 N4 Cu3 112.2(16) . .
W1 O14 W7 138.8(12) . .
N9 C6 N6 113(2) . .
N9 C6 C7 131(2) . .
N6 C6 C7 116(2) . .
N3 N8 N9 110.2(18) . .
N4 C9 C8 115(2) . .
N4 C9 C17 117(3) . .
C8 C9 C17 128(2) . .
N21 C12 C11 121(2) 4_656 .
N21 C12 C2 112.9(19) 4_656 6_566
C11 C12 C2 126(2) . 6_566
N12 N15 N14 109(2) . .
W6 O21 W1 145.4(16) . .
W2 O8 W7 138.6(17) 7_666 .
W6 O6 W5 141.4(15) . .
C17 N18 C16 116(3) . .
N18 C16 C15 121(3) . .
N18 C17 C9 125(3) . .
N4 C15 C16 123(3) . .
P1 O12 O10 58.5(13) . 7_666
P1 O12 O11 57.6(13) . 7_666
O10 O12 O11 93.6(18) 7_666 7_666
P1 O12 O13 57.7(13) . 7_666
O10 O12 O13 96.6(19) 7_666 7_666
O11 O12 O13 93.2(18) 7_666 7_666
P1 O12 W5 124.5(15) . .
O10 O12 W5 66.0(12) 7_666 .
O11 O12 W5 130.5(16) 7_666 .
O13 O12 W5 131.9(16) 7_666 .
P1 O12 W7 124.6(14) . 7_666
O10 O12 W7 129.8(16) 7_666 7_666
O11 O12 W7 67.0(12) 7_666 7_666
O13 O12 W7 128.8(16) 7_666 7_666
W5 O12 W7 91.4(9) . 7_666
P1 O12 W1 124.0(15) . 7_666
O10 O12 W1 131.8(16) 7_666 7_666
O11 O12 W1 130.3(16) 7_666 7_666
O13 O12 W1 66.2(13) 7_666 7_666
W5 O12 W1 91.7(9) . 7_666
W7 O12 W1 90.6(9) 7_666 7_666
W6 O7 W4 139.1(13) . .
C19 N20 C21 117(2) . .
N20 C21 C20 121(2) . .
N11 C20 C21 120(3) . .
P1 O10 O12 55.1(12) . 7_666
P1 O10 O13 54.8(12) . 7_666
O12 O10 O13 92.8(17) 7_666 7_666
P1 O10 W5 128.9(14) . 7_666
O12 O10 W5 73.9(13) 7_666 7_666
O13 O10 W5 137.5(16) 7_666 7_666
P1 O10 W6 122.4(13) . 7_666
O12 O10 W6 135.2(16) 7_666 7_666
O13 O10 W6 67.6(12) 7_666 7_666
W5 O10 W6 93.5(9) 7_666 7_666
W6 O17 W2 138.1(13) . .
N21 C30 C10 120(2) . 4_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W5 O4 1.66(2) .
W5 O9 1.86(2) 7_666
W5 O6 1.88(3) .
W5 O16 1.91(2) .
W5 O1 1.96(2) .
W5 O10 2.35(3) 7_666
W5 O12 2.47(3) .
W2 O18 1.682(15) .
W2 O8 1.87(3) 7_666
W2 O17 1.90(2) .
W2 O2 1.914(19) 7_666
W2 O19 1.92(2) .
W2 O11 2.46(3) 7_666
W2 O13 2.50(3) .
W4 O3 1.690(19) .
W4 O15 1.87(3) .
W4 O16 1.88(2) .
W4 O2 1.888(19) .
W4 O7 1.90(2) .
W4 O11 2.49(3) .
W7 O20 1.688(19) .
W7 O15 1.85(2) .
W7 O9 1.89(2) .
W7 O8 1.90(3) .
W7 O14 1.92(2) .
W7 O11 2.39(3) .
W7 O12 2.47(3) 7_666
W6 O5 1.65(2) .
W6 O21 1.85(3) .
W6 O6 1.85(3) .
W6 O7 1.89(2) .
W6 O17 1.90(2) .
W6 O13 2.45(3) .
W6 O10 2.48(3) 7_666
W1 O22 1.64(2) .
W1 O1 1.83(2) 7_666
W1 O14 1.845(19) .
W1 O21 1.86(3) .
W1 O19 1.90(2) .
W1 O13 2.38(3) .
W1 O12 2.48(3) 7_666
Cu3 N3 2.001(18) .
Cu3 N13 2.006(18) .
Cu3 N7 2.043(18) .
Cu3 N4 2.05(2) .
Cu3 O1W 2.34(2) .
Cu1 N16 1.957(18) 7_656
Cu1 N16 1.957(18) .
Cu1 N21 2.088(19) .
Cu1 N21 2.088(19) 7_656
Cu1 O3W 2.36(2) .
Cu1 O3W 2.36(2) 7_656
Cu2 N12 1.97(2) .
Cu2 N6 2.001(17) .
Cu2 N2 2.004(18) .
Cu2 N11 2.05(2) .
Cu2 O2W 2.37(2) .
P1 O12 1.48(3) .
P1 O12 1.48(3) 7_666
P1 O10 1.54(3) 7_666
P1 O10 1.54(3) .
P1 O11 1.55(3) .
P1 O11 1.55(3) 7_666
P1 O13 1.56(3) .
P1 O13 1.56(3) 7_666
N13 C8 1.34(3) .
N13 N12 1.34(3) .
N1 N2 1.33(3) .
N1 N16 1.34(3) .
N21 C30 1.33(3) .
N21 C12 1.37(3) 4_646
N6 N3 1.32(2) .
N6 C6 1.32(3) .
N14 C8 1.32(3) .
N14 N15 1.35(3) .
N23 N2 1.31(3) .
N23 C2 1.32(3) .
C8 C9 1.39(4) .
C7 N11 1.32(3) .
C7 C19 1.39(3) .
C7 C6 1.45(4) .
N7 C11 1.33(3) .
N7 C10 1.33(3) .
C19 N20 1.31(4) .
N9 C6 1.29(3) .
N9 N8 1.35(3) .
C11 C12 1.39(3) .
N11 C20 1.31(3) .
C10 C30 1.43(3) 4_656
N3 N8 1.31(3) .
C2 N16 1.32(3) .
C2 C12 1.44(3) 6_565
N12 N15 1.29(3) .
O11 O12 1.70(4) 7_666
O11 W2 2.46(3) 7_666
O9 W5 1.86(2) 7_666
O13 O12 1.72(4) 7_666
O13 O10 1.81(4) 7_666
O1 W1 1.83(2) 7_666
O2 W2 1.914(19) 7_666
N4 C15 1.32(4) .
N4 C9 1.38(3) .
C9 C17 1.43(4) .
C12 N21 1.37(3) 4_656
C12 C2 1.44(3) 6_566
O8 W2 1.87(3) 7_666
N18 C17 1.30(4) .
N18 C16 1.34(4) .
C16 C15 1.40(4) .
O12 O10 1.66(4) 7_666
O12 O11 1.70(4) 7_666
O12 O13 1.72(4) 7_666
O12 W7 2.47(3) 7_666
O12 W1 2.48(3) 7_666
N20 C21 1.33(4) .
C21 C20 1.43(4) .
O10 O12 1.66(4) 7_666
O10 O13 1.81(4) 7_666
O10 W5 2.35(3) 7_666
O10 W6 2.48(3) 7_666
C30 C10 1.43(3) 4_646
