#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210734.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_7210734
loop_
_publ_author_name
'Yu, Kai'
'Yu, Yang'
'Jiang, Bo-Dong'
'Zhou, Bai-Bin'
_publ_section_title
;
 Assembly of organic--inorganic hybrid supramolecular materials based on
 {P2W18O62}6− anion and Cu(ii)/Mn(ii) complex
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5156
_journal_paper_doi               10.1039/c3ce40088c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'2(C20 H16 Cu N4 O31 P W9), C3 H6 N2, C3 H4 N2, H2 O'
_chemical_formula_sum            'C46 H44 Cu2 N12 O63 P2 W18'
_chemical_formula_weight         5271.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 108.5190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9922(8)
_cell_length_b                   22.7043(12)
_cell_length_c                   14.7236(8)
_cell_measurement_reflns_used    6053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.83
_cell_volume                     4435.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34814
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    23.846
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4656.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10977
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0266
_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)+(0.0245P)²+14.6978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                9103
_reflns_number_total             11287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40088c.txt
_cod_data_source_block           yuy9025_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C46 H44 Cu2 N12 O63 P2 W18 '
_cod_database_code               7210734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
W5 W 0.06119(2) 0.324437(11) 0.289698(19) 0.01663(6) Uani 1 1 d .
W6 W 0.09901(2) 0.324454(11) 0.048975(18) 0.01579(6) Uani 1 1 d .
W9 W 0.50637(3) 0.2500 0.01163(3) 0.01680(8) Uani 1 2 d S
W3 W 0.51531(2) 0.331112(12) 0.481564(19) 0.01891(6) Uani 1 1 d .
W7 W 0.33690(2) 0.405908(11) 0.149058(19) 0.01816(6) Uani 1 1 d .
W8 W 0.55370(2) 0.331708(12) 0.239613(19) 0.01915(6) Uani 1 1 d .
W4 W 0.29860(2) 0.405487(11) 0.389848(19) 0.01845(6) Uani 1 1 d .
W10 W 0.28770(2) 0.324239(11) -0.079156(18) 0.01538(6) Uani 1 1 d .
W1 W 0.40752(3) 0.2500 0.64473(3) 0.01718(8) Uani 1 2 d S
W2 W 0.19011(2) 0.324800(11) 0.552985(18) 0.01654(6) Uani 1 1 d .
P2 P 0.33015(17) 0.2500 0.13889(15) 0.0109(4) Uani 1 2 d S
P1 P 0.29110(17) 0.2500 0.39425(15) 0.0111(4) Uani 1 2 d S
Cu1 Cu 0.22563(7) 0.44922(4) -0.24411(6) 0.02449(19) Uani 1 1 d .
N8 N 0.3512(5) 0.4468(3) -0.2790(4) 0.0263(14) Uani 1 1 d .
O27 O 0.0938(3) 0.3200(2) 0.4278(3) 0.0194(10) Uani 1 1 d .
O19 O 0.0627(3) 0.3158(2) 0.1612(3) 0.0194(10) Uani 1 1 d .
O26 O -0.0067(5) 0.2500 0.2785(4) 0.0184(14) Uani 1 2 d S
O37 O 0.2540(5) 0.2500 -0.1441(4) 0.0156(13) Uani 1 2 d S
O4 O 0.5393(4) 0.3066(2) 0.1112(3) 0.0216(10) Uani 1 1 d .
O2 O 0.4251(3) 0.30882(19) -0.0713(3) 0.0169(9) Uani 1 1 d .
O30 O 0.2745(4) 0.2500 0.4953(4) 0.0138(12) Uani 1 2 d S
O29 O 0.4648(3) 0.3069(2) 0.5825(3) 0.0187(10) Uani 1 1 d .
O18 O 0.5336(3) 0.3433(2) 0.3604(3) 0.0210(10) Uani 1 1 d .
O28 O 0.2607(3) 0.37738(19) 0.4971(3) 0.0205(10) Uani 1 1 d .
O16 O 0.3365(4) 0.4092(2) 0.2773(3) 0.0204(10) Uani 1 1 d .
O7 O 0.1684(3) 0.31880(18) -0.0456(3) 0.0157(9) Uani 1 1 d .
O6 O 0.3348(3) 0.37602(19) 0.0243(3) 0.0191(10) Uani 1 1 d .
O5 O 0.3450(5) 0.2500 0.0363(4) 0.0136(12) Uani 1 2 d S
O33 O 0.1394(5) 0.2500 0.5809(4) 0.0165(13) Uani 1 2 d S
O12 O 0.5756(5) 0.2500 0.2729(4) 0.0198(14) Uani 1 2 d S
O13 O 0.3812(3) 0.30548(18) 0.1904(3) 0.0151(9) Uani 1 1 d .
O24 O 0.1707(4) 0.37722(19) 0.3133(3) 0.0200(10) Uani 1 1 d .
O31 O 0.1863(5) 0.2500 0.3189(4) 0.0149(13) Uani 1 2 d S
O36 O 0.3503(3) 0.30566(18) 0.3881(3) 0.0151(9) Uani 1 1 d .
O15 O 0.2019(3) 0.37735(19) 0.1138(3) 0.0195(10) Uani 1 1 d .
O14 O 0.2156(4) 0.2500 0.1206(4) 0.0151(13) Uani 1 2 d S
O1 O 0.2539(3) 0.37177(19) -0.1752(3) 0.0201(10) Uani 1 1 d .
O34 O 0.3115(3) 0.3083(2) 0.6536(3) 0.0183(10) Uani 1 1 d .
O23 O 0.2758(4) 0.4781(2) 0.3989(4) 0.0283(12) Uani 1 1 d .
O32 O 0.1314(4) 0.3713(2) 0.6099(3) 0.0235(11) Uani 1 1 d .
O25 O -0.0398(4) 0.3702(2) 0.2680(3) 0.0276(11) Uani 1 1 d .
O22 O 0.4372(4) 0.40175(19) 0.4648(3) 0.0202(10) Uani 1 1 d .
O10 O 0.4801(4) 0.40223(19) 0.1909(3) 0.0202(10) Uani 1 1 d .
O3 O 0.6109(5) 0.2500 -0.0247(5) 0.0255(16) Uani 1 2 d S
O8 O 0.0048(4) 0.3700(2) -0.0148(3) 0.0262(11) Uani 1 1 d .
O9 O 0.3179(4) 0.4780(2) 0.1199(4) 0.0294(12) Uani 1 1 d .
O21 O 0.5439(5) 0.2500 0.4709(5) 0.0247(15) Uani 1 2 d S
O11 O 0.6740(4) 0.3567(2) 0.2680(3) 0.0289(12) Uani 1 1 d .
O35 O 0.4902(5) 0.2500 0.7575(5) 0.0257(16) Uani 1 2 d S
O20 O 0.6295(4) 0.3560(2) 0.5539(3) 0.0290(12) Uani 1 1 d .
N6 N 0.1004(5) 0.4590(3) -0.2096(4) 0.0286(14) Uani 1 1 d .
N5 N 0.2779(5) 0.5090(3) -0.1229(5) 0.0345(16) Uani 1 1 d .
N7 N 0.1858(5) 0.5068(3) -0.3526(5) 0.0307(15) Uani 1 1 d .
C16 C 0.3557(6) 0.4872(3) -0.3448(5) 0.0257(16) Uani 1 1 d .
C15 C 0.2611(7) 0.5201(3) -0.3877(5) 0.0306(18) Uani 1 1 d .
C10 C 0.4434(7) 0.4946(4) -0.3683(6) 0.039(2) Uani 1 1 d .
H10 H 0.4459 0.5228 -0.4134 0.047 Uiso 1 1 calc R
N4 N 0.7570(8) 0.2500 0.4290(9) 0.057(3) Uani 1 2 d S
C22 C 0.1007(7) 0.5019(4) -0.1453(6) 0.0368(19) Uani 1 1 d .
C7 C 0.4325(6) 0.4134(4) -0.2374(6) 0.0324(18) Uani 1 1 d .
H7 H 0.4294 0.3855 -0.1922 0.039 Uiso 1 1 calc R
C8 C 0.5203(6) 0.4192(4) -0.2596(6) 0.0353(19) Uani 1 1 d .
H8 H 0.5751 0.3951 -0.2300 0.042 Uiso 1 1 calc R
C21 C 0.2006(7) 0.5321(3) -0.1007(6) 0.039(2) Uani 1 1 d .
C11 C 0.2495(8) 0.5630(4) -0.4581(6) 0.042(2) Uani 1 1 d .
H11 H 0.3031 0.5732 -0.4795 0.051 Uiso 1 1 calc R
C14 C 0.0971(7) 0.5347(4) -0.3877(6) 0.042(2) Uani 1 1 d .
H14 H 0.0457 0.5262 -0.3623 0.050 Uiso 1 1 calc R
C9 C 0.5271(7) 0.4602(4) -0.3249(7) 0.047(2) Uani 1 1 d .
H9 H 0.5864 0.4649 -0.3399 0.056 Uiso 1 1 calc R
C17 C 0.3689(8) 0.5333(4) -0.0854(6) 0.045(2) Uani 1 1 d .
H17 H 0.4230 0.5172 -0.1005 0.055 Uiso 1 1 calc R
O17 O 0.0376(5) 0.2500 0.0028(4) 0.0180(13) Uani 1 2 d S
N3 N 0.9174(8) 0.2500 0.4593(8) 0.058(3) Uani 1 2 d S
H3A H 0.9751 0.2500 0.4502 0.069 Uiso 1 2 calc SR
C12 C 0.1577(9) 0.5901(4) -0.4951(6) 0.052(3) Uani 1 1 d .
H12 H 0.1480 0.6179 -0.5435 0.062 Uiso 1 1 calc R
C13 C 0.0799(8) 0.5759(4) -0.4606(7) 0.052(3) Uani 1 1 d .
H13 H 0.0170 0.5936 -0.4857 0.063 Uiso 1 1 calc R
C5 C 0.8011(12) 0.2500 0.5267(11) 0.059(4) Uani 1 2 d S
H5 H 0.7681 0.2500 0.5725 0.071 Uiso 1 2 calc SR
C18 C 0.3855(9) 0.5812(4) -0.0255(7) 0.057(3) Uani 1 1 d .
H18 H 0.4497 0.5973 -0.0007 0.068 Uiso 1 1 calc R
C26 C 0.0149(7) 0.4300(4) -0.2507(7) 0.046(2) Uani 1 1 d .
H26 H 0.0151 0.4000 -0.2936 0.056 Uiso 1 1 calc R
C20 C 0.2122(9) 0.5807(4) -0.0402(8) 0.058(3) Uani 1 1 d .
H20 H 0.1576 0.5964 -0.0253 0.069 Uiso 1 1 calc R
C23 C 0.0145(8) 0.5152(4) -0.1234(8) 0.057(3) Uani 1 1 d .
H23 H 0.0165 0.5437 -0.0775 0.069 Uiso 1 1 calc R
C24 C -0.0757(9) 0.4862(5) -0.1696(8) 0.064(3) Uani 1 1 d .
H24 H -0.1351 0.4964 -0.1578 0.077 Uiso 1 1 calc R
C19 C 0.3067(10) 0.6045(4) -0.0033(8) 0.066(3) Uani 1 1 d .
H19 H 0.3168 0.6369 0.0372 0.080 Uiso 1 1 calc R
C4 C 0.9006(11) 0.2500 0.5433(10) 0.055(4) Uani 1 2 d S
H4 H 0.9497 0.2500 0.6032 0.066 Uiso 1 2 calc SR
C6 C 0.8280(13) 0.2500 0.3924(11) 0.066(4) Uani 1 2 d SU
H6 H 0.8184 0.2500 0.3270 0.079 Uiso 1 2 calc SR
C25 C -0.0741(8) 0.4425(5) -0.2329(8) 0.059(3) Uani 1 1 d .
H25 H -0.1324 0.4213 -0.2635 0.071 Uiso 1 1 calc R
N2 N 0.6953(12) 0.2500 0.8251(11) 0.084(4) Uani 1 2 d SU
N1 N 0.8546(15) 0.2500 0.8643(15) 0.123(7) Uani 1 2 d SU
H1A H 0.9154 0.2337 0.8926 0.148 Uiso 0.50 1 d PR
C3 C 0.7785(16) 0.2500 0.8970(15) 0.089(6) Uani 1 2 d SU
H3 H 0.7828 0.2500 0.9614 0.107 Uiso 1 2 calc SR
C2 C 0.711(2) 0.2827(14) 0.745(2) 0.113(11) Uani 0.50 1 d PU
H2 H 0.6630 0.3086 0.7002 0.136 Uiso 1 1 calc R
C1 C 0.822(2) 0.2839(12) 0.770(2) 0.098(9) Uani 0.50 1 d PU
H1 H 0.8628 0.3103 0.7447 0.117 Uiso 1 1 calc R
O1W O 0.0417(12) 0.2500 0.7548(11) 0.136(6) Uani 1 2 d SU
H1WA H 0.0611 0.2722 0.8038 0.163 Uiso 0.50 1 d PR
H1WB H 0.0127 0.2175 0.7578 0.163 Uiso 0.50 1 d PR
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'
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
O25 W5 O24 103.0(2) . .
O25 W5 O19 98.4(2) . .
O24 W5 O19 89.08(19) . .
O25 W5 O26 99.3(2) . .
O24 W5 O26 157.7(2) . .
O19 W5 O26 89.2(2) . .
O25 W5 O27 97.7(2) . .
O24 W5 O27 86.15(19) . .
O19 W5 O27 163.84(19) . .
O26 W5 O27 89.4(2) . .
O25 W5 O31 172.1(2) . .
O24 W5 O31 84.84(17) . .
O19 W5 O31 82.4(2) . .
O26 W5 O31 72.84(19) . .
O27 W5 O31 81.83(19) . .
O8 W6 O15 103.0(2) . .
O8 W6 O19 99.7(2) . .
O15 W6 O19 89.86(19) . .
O8 W6 O17 99.1(2) . .
O15 W6 O17 157.5(2) . .
O19 W6 O17 90.2(2) . .
O8 W6 O7 96.9(2) . .
O15 W6 O7 85.97(18) . .
O19 W6 O7 163.33(19) . .
O17 W6 O7 87.5(2) . .
O8 W6 O14 171.1(2) . .
O15 W6 O14 85.48(17) . .
O19 W6 O14 82.8(2) . .
O17 W6 O14 72.23(19) . .
O7 W6 O14 80.82(19) . .
O3 W9 O4 102.7(2) . 4_565
O3 W9 O4 102.7(2) . .
O4 W9 O4 85.5(3) 4_565 .
O3 W9 O2 101.2(2) . 4_565
O4 W9 O2 88.26(19) 4_565 4_565
O4 W9 O2 156.06(19) . 4_565
O3 W9 O2 101.2(2) . .
O4 W9 O2 156.06(19) 4_565 .
O4 W9 O2 88.26(19) . .
O2 W9 O2 88.2(3) 4_565 .
O3 W9 O5 171.0(3) . .
O4 W9 O5 83.80(17) 4_565 .
O4 W9 O5 83.80(17) . .
O2 W9 O5 72.55(16) 4_565 .
O2 W9 O5 72.55(16) . .
O20 W3 O18 99.2(2) . .
O20 W3 O21 101.1(3) . .
O18 W3 O21 88.2(2) . .
O20 W3 O22 100.7(2) . .
O18 W3 O22 89.9(2) . .
O21 W3 O22 158.2(2) . .
O20 W3 O29 96.5(2) . .
O18 W3 O29 164.04(19) . .
O21 W3 O29 85.7(2) . .
O22 W3 O29 90.25(19) . .
O20 W3 O36 173.7(2) . .
O18 W3 O36 83.47(17) . .
O21 W3 O36 84.7(2) . .
O22 W3 O36 73.52(17) . .
O29 W3 O36 81.28(17) . .
O9 W7 O16 99.5(2) . .
O9 W7 O10 100.9(2) . .
O16 W7 O10 90.9(2) . .
O9 W7 O15 101.4(2) . .
O16 W7 O15 88.20(19) . .
O10 W7 O15 157.52(19) . .
O9 W7 O6 98.3(2) . .
O16 W7 O6 161.88(18) . .
O10 W7 O6 89.34(19) . .
O15 W7 O6 84.73(18) . .
O9 W7 O13 174.1(2) . .
O16 W7 O13 82.31(17) . .
O10 W7 O13 73.42(16) . .
O15 W7 O13 84.20(17) . .
O6 W7 O13 80.40(16) . .
O11 W8 O18 98.8(2) . .
O11 W8 O10 100.7(2) . .
O18 W8 O10 90.77(19) . .
O11 W8 O12 101.2(3) . .
O18 W8 O12 87.3(2) . .
O10 W8 O12 158.0(2) . .
O11 W8 O4 97.3(2) . .
O18 W8 O4 163.38(19) . .
O10 W8 O4 90.21(19) . .
O12 W8 O4 85.6(2) . .
O11 W8 O13 174.3(2) . .
O18 W8 O13 83.19(17) . .
O10 W8 O13 73.79(17) . .
O12 W8 O13 84.2(2) . .
O4 W8 O13 81.16(17) . .
O23 W4 O16 97.9(2) . .
O23 W4 O24 102.1(2) . .
O16 W4 O24 88.23(19) . .
O23 W4 O22 100.4(2) . .
O16 W4 O22 89.6(2) . .
O24 W4 O22 157.44(19) . .
O23 W4 O28 98.6(2) . .
O16 W4 O28 163.20(19) . .
O24 W4 O28 85.49(19) . .
O22 W4 O28 90.29(19) . .
O1 W10 O6 102.0(2) . .
O1 W10 O7 102.7(2) . .
O6 W10 O7 86.59(19) . .
O1 W10 O2 100.0(2) . .
O6 W10 O2 88.75(19) . .
O7 W10 O2 157.32(18) . .
O1 W10 O37 100.4(2) . .
O6 W10 O37 157.5(2) . .
O7 W10 O37 88.6(2) . .
O2 W10 O37 87.3(2) . .
O1 W10 O5 170.70(19) . .
O6 W10 O5 84.87(17) . .
O7 W10 O5 83.73(19) . .
O2 W10 O5 73.75(19) . .
O37 W10 O5 72.78(19) . .
O35 W1 O29 102.2(2) . .
O35 W1 O29 102.2(2) . 4_565
O29 W1 O29 85.6(3) . 4_565
O35 W1 O34 102.0(2) . 4_565
O29 W1 O34 155.81(18) . 4_565
O29 W1 O34 88.61(19) 4_565 4_565
O35 W1 O34 102.0(2) . .
O29 W1 O34 88.61(19) . .
O29 W1 O34 155.81(18) 4_565 .
O34 W1 O34 87.1(3) 4_565 .
O35 W1 O30 172.7(3) . .
O29 W1 O30 83.15(17) . .
O29 W1 O30 83.15(17) 4_565 .
O34 W1 O30 72.84(16) 4_565 .
O34 W1 O30 72.84(16) . .
O32 W2 O28 102.8(2) . .
O32 W2 O34 100.9(2) . .
O28 W2 O34 90.16(19) . .
O32 W2 O27 102.0(2) . .
O28 W2 O27 85.52(19) . .
O34 W2 O27 157.14(19) . .
O32 W2 O33 99.9(2) . .
O28 W2 O33 157.2(2) . .
O34 W2 O33 87.6(2) . .
O27 W2 O33 87.8(2) . .
O32 W2 O30 170.78(19) . .
O28 W2 O30 84.72(17) . .
O34 W2 O30 73.44(19) . .
O27 W2 O30 83.8(2) . .
O33 W2 O30 72.87(18) . .
O13 P2 O13 111.3(4) . 4_565
O13 P2 O14 112.6(2) . .
O13 P2 O14 112.6(2) 4_565 .
O13 P2 O5 106.9(2) . .
O13 P2 O5 106.9(2) 4_565 .
O14 P2 O5 106.1(3) . .
O36 P1 O36 111.4(3) 4_565 .
O36 P1 O31 111.7(2) 4_565 .
O36 P1 O31 111.7(2) . .
O36 P1 O30 107.5(2) 4_565 .
O36 P1 O30 107.5(2) . .
O31 P1 O30 106.8(3) . .
N8 Cu1 N6 175.2(3) . .
N8 Cu1 N7 81.7(3) . .
N6 Cu1 N7 95.0(3) . .
N8 Cu1 O1 93.3(2) . .
N6 Cu1 O1 90.9(2) . .
N7 Cu1 O1 159.5(2) . .
N8 Cu1 N5 97.8(3) . .
N6 Cu1 N5 79.3(3) . .
N7 Cu1 N5 100.6(3) . .
O1 Cu1 N5 99.8(2) . .
C7 N8 C16 118.9(7) . .
C7 N8 Cu1 126.2(5) . .
C16 N8 Cu1 114.5(5) . .
W2 O27 W5 150.2(3) . .
W6 O19 W5 161.5(3) . .
W5 O26 W5 123.3(3) . 4_565
W10 O37 W10 122.6(3) . 4_565
W9 O4 W8 152.4(3) . .
W9 O2 W10 123.0(2) . .
P1 O30 W2 125.20(19) . 4_565
P1 O30 W2 125.20(19) . .
W2 O30 W2 91.3(2) 4_565 .
P1 O30 W1 124.3(3) . .
W2 O30 W1 90.06(17) 4_565 .
W2 O30 W1 90.06(17) . .
W1 O29 W3 152.1(2) . .
W3 O18 W8 163.7(3) . .
W2 O28 W4 151.8(3) . .
W7 O16 W4 164.0(3) . .
W10 O7 W6 150.3(3) . .
W10 O6 W7 151.9(3) . .
P2 O5 W10 124.81(19) . .
P2 O5 W10 124.81(19) . 4_565
W10 O5 W10 91.8(2) . 4_565
P2 O5 W9 123.9(3) . .
W10 O5 W9 90.67(17) . .
W10 O5 W9 90.67(17) 4_565 .
W2 O33 W2 122.8(3) 4_565 .
W8 O12 W8 150.5(4) . 4_565
P2 O13 W8 129.1(2) . .
P2 O13 W7 128.2(3) . .
W8 O13 W7 89.69(14) . .
W5 O24 W4 151.7(3) . .
P1 O31 W5 127.80(18) . .
P1 O31 W5 127.80(18) . 4_565
W5 O31 W5 90.9(2) . 4_565
P1 O36 W3 128.1(2) . .
W6 O15 W7 152.4(3) . .
P2 O14 W6 127.86(17) . .
P2 O14 W6 127.86(17) . 4_565
W6 O14 W6 91.8(2) . 4_565
W10 O1 Cu1 157.5(3) . .
W2 O34 W1 123.6(2) . .
W4 O22 W3 123.2(2) . .
W7 O10 W8 122.9(2) . .
W3 O21 W3 151.1(4) . 4_565
C26 N6 C22 118.4(7) . .
C26 N6 Cu1 124.6(5) . .
C22 N6 Cu1 116.7(5) . .
C21 N5 C17 118.4(8) . .
C21 N5 Cu1 111.1(6) . .
C17 N5 Cu1 128.7(6) . .
C14 N7 C15 119.1(7) . .
C14 N7 Cu1 127.2(6) . .
C15 N7 Cu1 113.5(5) . .
N8 C16 C10 120.6(8) . .
N8 C16 C15 114.2(7) . .
C10 C16 C15 125.2(7) . .
N7 C15 C11 121.5(8) . .
N7 C15 C16 115.3(6) . .
C11 C15 C16 123.2(8) . .
C9 C10 C16 120.1(8) . .
C9 C10 H10 119.9 . .
C16 C10 H10 119.9 . .
C6 N4 C5 107.0(12) . .
N6 C22 C23 120.7(9) . .
N6 C22 C21 115.3(7) . .
C23 C22 C21 123.9(8) . .
N8 C7 C8 122.1(8) . .
N8 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C9 C8 C7 120.0(8) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
N5 C21 C20 122.1(9) . .
N5 C21 C22 115.2(7) . .
C20 C21 C22 122.8(9) . .
C12 C11 C15 118.8(9) . .
C12 C11 H11 120.6 . .
C15 C11 H11 120.6 . .
N7 C14 C13 121.9(9) . .
N7 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C8 C9 C10 118.2(8) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N5 C17 C18 122.6(10) . .
N5 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
W6 O17 W6 123.4(3) . 4_565
C6 N3 C4 106.8(12) . .
C6 N3 H3A 126.6 . .
C4 N3 H3A 126.6 . .
C11 C12 C13 120.0(8) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 118.7(9) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C4 C5 N4 106.7(13) . .
C4 C5 H5 126.7 . .
N4 C5 H5 126.7 . .
C19 C18 C17 118.7(10) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
N6 C26 C25 123.1(9) . .
N6 C26 H26 118.4 . .
C25 C26 H26 118.4 . .
C19 C20 C21 117.7(10) . .
C19 C20 H20 121.1 . .
C21 C20 H20 121.1 . .
C22 C23 C24 120.4(9) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 117.9(9) . .
C25 C24 H24 121.0 . .
C23 C24 H24 121.0 . .
C18 C19 C20 120.5(10) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
N3 C4 C5 108.2(13) . .
N3 C4 H4 125.9 . .
C5 C4 H4 125.9 . .
N4 C6 N3 111.4(14) . .
N4 C6 H6 124.3 . .
N3 C6 H6 124.3 . .
C24 C25 C26 119.3(10) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C3 N2 C2 109.1(18) . .
C3 N2 C2 109.1(18) . 4_565
C2 N2 C2 61(2) . 4_565
C3 N1 C1 107.1(18) . .
C3 N1 C1 107.1(18) . 4_565
C1 N1 C1 61(2) . 4_565
C3 N1 H1A 126.5 . .
C1 N1 H1A 126.4 . .
C1 N1 H1A 100.3 4_565 .
N1 C3 N2 109(2) . .
N1 C3 H3 125.5 . .
N2 C3 H3 125.5 . .
N2 C2 C1 103(3) . .
N2 C2 C2 59.6(12) . 4_565
C1 C2 C2 91.1(17) . 4_565
N2 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
C2 C2 H2 126.9 4_565 .
C2 C1 N1 102(2) . .
C2 C1 C1 88.9(17) . 4_565
N1 C1 C1 59.7(11) . 4_565
C2 C1 H1 127.7 . .
N1 C1 H1 127.7 . .
C1 C1 H1 127.7 4_565 .
H1WA O1W H1WB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W5 O25 1.700(5) .
W5 O24 1.888(5) .
W5 O19 1.909(4) .
W5 O26 1.920(3) .
W5 O27 1.939(4) .
W5 O31 2.372(4) .
W6 O8 1.704(5) .
W6 O15 1.885(4) .
W6 O19 1.887(4) .
W6 O17 1.920(3) .
W6 O7 1.938(4) .
W6 O14 2.354(4) .
W9 O3 1.709(6) .
W9 O4 1.893(5) 4_565
W9 O4 1.893(5) .
W9 O2 1.920(4) 4_565
W9 O2 1.920(4) .
W9 O5 2.398(6) .
W3 O20 1.710(5) .
W3 O18 1.900(4) .
W3 O21 1.9017(16) .
W3 O22 1.912(5) .
W3 O29 1.918(4) .
W3 O36 2.353(4) .
W7 O9 1.691(5) .
W7 O16 1.891(4) .
W7 O10 1.902(5) .
W7 O15 1.906(5) .
W7 O6 1.950(4) .
W7 O13 2.390(4) .
W8 O11 1.698(5) .
W8 O18 1.906(4) .
W8 O10 1.916(5) .
W8 O12 1.9184(16) .
W8 O4 1.923(4) .
W8 O13 2.366(4) .
W4 O23 1.691(5) .
W4 O16 1.896(4) .
W4 O24 1.898(5) .
W4 O22 1.905(5) .
W4 O28 1.926(4) .
W10 O1 1.722(4) .
W10 O6 1.870(4) .
W10 O7 1.890(4) .
W10 O2 1.921(4) .
W10 O37 1.921(3) .
W10 O5 2.347(4) .
W1 O35 1.696(7) .
W1 O29 1.902(4) .
W1 O29 1.902(4) 4_565
W1 O34 1.919(5) 4_565
W1 O34 1.919(4) .
W1 O30 2.388(6) .
W2 O32 1.711(4) .
W2 O28 1.896(5) .
W2 O34 1.903(4) .
W2 O27 1.910(4) .
W2 O33 1.934(3) .
W2 O30 2.374(4) .
P2 O13 1.526(4) .
P2 O13 1.526(4) 4_565
P2 O14 1.538(6) .
P2 O5 1.588(6) .
P1 O36 1.530(4) 4_565
P1 O36 1.530(4) .
P1 O31 1.532(6) .
P1 O30 1.577(6) .
Cu1 N8 1.981(6) .
Cu1 N6 1.986(6) .
Cu1 N7 2.001(6) .
Cu1 O1 2.006(4) .
Cu1 N5 2.175(6) .
N8 C7 1.342(9) .
N8 C16 1.351(9) .
O26 W5 1.920(3) 4_565
O37 W10 1.921(3) 4_565
O30 W2 2.374(4) 4_565
O5 W10 2.347(4) 4_565
O33 W2 1.934(3) 4_565
O12 W8 1.9185(16) 4_565
O31 W5 2.372(4) 4_565
O14 W6 2.354(4) 4_565
O21 W3 1.9018(16) 4_565
N6 C26 1.329(11) .
N6 C22 1.358(10) .
N5 C21 1.332(11) .
N5 C17 1.337(11) .
N7 C14 1.343(10) .
N7 C15 1.347(10) .
C16 C10 1.387(11) .
C16 C15 1.476(11) .
C15 C11 1.394(10) .
C10 C9 1.384(13) .
C10 H10 0.9300 .
N4 C6 1.272(18) .
N4 C5 1.373(18) .
C22 C23 1.377(12) .
C22 C21 1.508(12) .
C7 C8 1.373(10) .
C7 H7 0.9300 .
C8 C9 1.365(12) .
C8 H8 0.9300 .
C21 C20 1.394(12) .
C11 C12 1.371(13) .
C11 H11 0.9300 .
C14 C13 1.386(12) .
C14 H14 0.9300 .
C9 H9 0.9300 .
C17 C18 1.371(13) .
C17 H17 0.9300 .
O17 W6 1.920(3) 4_565
N3 C6 1.323(18) .
N3 C4 1.329(17) .
N3 H3A 0.8600 .
C12 C13 1.379(14) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C5 C4 1.335(19) .
C5 H5 0.9300 .
C18 C19 1.353(16) .
C18 H18 0.9300 .
C26 C25 1.382(12) .
C26 H26 0.9300 .
C20 C19 1.371(15) .
C20 H20 0.9300 .
C23 C24 1.394(15) .
C23 H23 0.9300 .
C24 C25 1.366(14) .
C24 H24 0.9300 .
C19 H19 0.9300 .
C4 H4 0.9300 .
C6 H6 0.9300 .
C25 H25 0.9300 .
N2 C3 1.30(2) .
N2 C2 1.46(3) .
N2 C2 1.46(3) 4_565
N1 C3 1.30(2) .
N1 C1 1.53(3) .
N1 C1 1.53(3) 4_565
N1 H1A 0.9001 .
C3 H3 0.9300 .
C2 C1 1.47(4) .
C2 C2 1.48(6) 4_565
C2 H2 0.9800 .
C1 C1 1.54(6) 4_565
C1 H1 0.9800 .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O7 0.85 2.49 3.302(14) 161.5 1_556
N1 H1A O17 0.90 1.98 2.72(2) 138.1 1_656
N3 H3A O26 0.86 2.62 3.165(13) 122.3 1_655
N3 H3A O33 0.86 2.49 3.054(12) 124.3 1_655
N3 H3A O27 0.86 2.40 3.093(10) 138.4 4_665
N3 H3A O27 0.86 2.40 3.093(10) 138.4 1_655
