#------------------------------------------------------------------------------
#$Date: 2021-03-26 12:12:48 +0200 (Fri, 26 Mar 2021) $
#$Revision: 263366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561297.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_1561297
loop_
_publ_author_name
'Zhou, Wanli'
'Zheng, Yanping'
'Peng, Jun'
_publ_section_title
;
 Cu-containing Keggin-type polyoxometalates-based organic-inorganic
 hybrids with double electro-catalytic behaviors
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              786
_journal_page_last               791
_journal_paper_doi               10.1016/j.jssc.2017.12.016
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'C55 H46 B Cu5 N25 O44 W12'
_chemical_formula_sum            'C55 H53 B Cu5 N25 O44 W12'
_chemical_formula_weight         4302.93
_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_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
_cell_angle_alpha                113.287(5)
_cell_angle_beta                 104.752(5)
_cell_angle_gamma                101.282(5)
_cell_formula_units_Z            1
_cell_length_a                   13.215(5)
_cell_length_b                   13.924(5)
_cell_length_c                   14.092(5)
_cell_measurement_reflns_used    7653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.69
_cell_volume                     2171.3(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12592
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    17.118
_exptl_absorpt_correction_T_max  0.014
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.749
_refine_diff_density_min         -3.337
_refine_diff_density_rms         0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                5655
_reflns_number_total             7653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc2.CIF
_cod_data_source_block           1
_cod_database_code               1561297
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
W1 W 0.20650(10) 0.42809(11) 1.40371(11) 0.0270(3) Uani 1 1 d . . .
W2 W 0.23653(10) 0.49793(11) 1.67801(11) 0.0264(3) Uani 1 1 d . . .
W3 W -0.03387(12) 0.42211(12) 1.22382(10) 0.0322(4) Uani 1 1 d . . .
W4 W -0.04584(13) 0.22477(12) 1.31840(11) 0.0363(4) Uani 1 1 d . . .
W5 W 0.25569(10) 0.70165(12) 1.59355(11) 0.0299(4) Uani 1 1 d . . .
W6 W 0.02142(14) 0.69707(13) 1.40757(14) 0.0405(4) Uani 1 1 d . . .
B1 B 0.0000 0.5000 1.5000 0.08(3) Uani 1 2 d SU . .
Cu1 Cu 0.9209(4) 0.9173(5) 1.0634(5) 0.0533(14) Uani 1 1 d . . .
Cu2 Cu 0.9603(4) 0.3345(5) 0.8807(5) 0.0626(16) Uani 1 1 d . . .
Cu3 Cu 1.0047(14) 1.0005(14) 1.5292(10) 0.060(4) Uani 0.50 1 d PU . .
O1 O -0.0703(17) 0.0913(18) 1.2276(19) 0.032(5) Uani 1 1 d U . .
O2 O -0.053(2) 0.384(2) 1.0880(18) 0.043(6) Uani 1 1 d . . .
O1W O 0.475(6) 0.330(6) 1.476(6) 0.20(3) Uani 1 1 d U . .
O2W O 0.516(7) 0.475(7) 1.679(7) 0.23(3) Uani 1 1 d U . .
O3 O 0.273(2) 0.5819(18) 1.4769(19) 0.051(8) Uani 1 1 d . . .
O4 O 0.308(2) 0.392(3) 1.359(2) 0.061(8) Uani 1 1 d . . .
O5 O 0.380(2) 0.7940(19) 1.6381(18) 0.042(6) Uani 1 1 d . . .
O6 O 0.027(2) 0.792(2) 1.360(2) 0.049(7) Uani 1 1 d . . .
O7 O -0.019(3) 0.213(3) 1.450(3) 0.074(9) Uani 1 1 d U . .
O8 O 0.179(3) 0.734(3) 1.484(3) 0.076(10) Uani 1 1 d U . .
O9 O 0.134(2) 0.364(2) 1.641(3) 0.070(11) Uani 1 1 d . . .
O10 O -0.177(3) 0.427(3) 1.217(3) 0.068(9) Uani 1 1 d U . .
O11 O 0.112(3) 0.284(3) 1.353(3) 0.069(9) Uani 1 1 d U . .
O12 O -0.078(2) 0.283(2) 1.215(3) 0.063(8) Uani 1 1 d U . .
O13 O 0.127(3) 0.522(3) 1.533(3) 0.016(8) Uani 0.50 1 d PU . .
O14 O -0.199(3) 0.207(3) 1.311(3) 0.065(8) Uani 1 1 d U . .
O15 O 0.254(3) 0.431(2) 1.545(2) 0.068(10) Uani 1 1 d . . .
O16 O 0.351(2) 0.499(2) 1.768(2) 0.058(8) Uani 1 1 d . . .
O17 O 0.121(2) 0.435(3) 1.279(3) 0.073(11) Uani 1 1 d . . .
O18 O 0.291(2) 0.638(2) 1.684(2) 0.052(7) Uani 1 1 d U . .
O19 O 0.020(2) 0.577(2) 1.283(2) 0.055(7) Uani 1 1 d U . .
O20 O -0.066(3) 0.371(3) 1.462(4) 0.099(12) Uani 1 1 d U . .
O21 O -0.049(3) 0.514(3) 1.397(3) 0.014(8) Uani 0.50 1 d PU . .
C1 C 0.703(3) 0.911(4) 1.053(4) 0.060(13) Uani 1 1 d . . .
H1 H 0.7299 0.9648 1.1270 0.072 Uiso 1 1 calc R . .
C2 C 0.692(3) 0.806(3) 0.893(3) 0.047(11) Uani 1 1 d . . .
H2 H 0.7121 0.7696 0.8332 0.057 Uiso 1 1 calc R . .
C3 C 0.585(3) 0.798(3) 0.885(3) 0.036(8) Uani 1 1 d U . .
H3 H 0.5219 0.7559 0.8212 0.044 Uiso 1 1 calc R . .
C4 C 0.502(2) 0.884(2) 1.023(2) 0.019(6) Uani 1 1 d U . .
C5 C 0.521(3) 0.948(3) 1.131(3) 0.038(8) Uani 1 1 d U . .
H5 H 0.5918 0.9752 1.1845 0.045 Uiso 1 1 calc R . .
C6 C 0.313(3) 0.863(3) 0.979(3) 0.037(9) Uani 1 1 d . . .
H6 H 0.2418 0.8339 0.9264 0.044 Uiso 1 1 calc R . .
C7 C 0.438(3) 0.971(4) 1.159(3) 0.059(13) Uani 1 1 d . . .
H7 H 0.4532 1.0190 1.2332 0.070 Uiso 1 1 calc R . .
C8 C 0.330(3) 0.927(3) 1.086(4) 0.045(10) Uani 1 1 d . . .
C9 C 0.133(2) 0.902(3) 1.055(3) 0.024(6) Uani 1 1 d U . .
H9 H 0.1021 0.8473 0.9812 0.029 Uiso 1 1 calc R . .
C10 C 0.254(4) 1.025(4) 1.217(3) 0.066(14) Uani 1 1 d . . .
H10 H 0.3204 1.0669 1.2768 0.079 Uiso 1 1 calc R . .
C11 C 0.154(4) 1.033(4) 1.215(4) 0.057(11) Uani 1 1 d U . .
H11 H 0.1389 1.0841 1.2712 0.068 Uiso 1 1 calc R . .
C12 C 0.748(4) 0.309(5) 0.733(4) 0.071(16) Uani 1 1 d . . .
H12 H 0.7745 0.3096 0.6777 0.086 Uiso 1 1 calc R . .
C13 C 0.745(3) 0.328(4) 0.887(4) 0.050(11) Uani 1 1 d . . .
H13 H 0.7668 0.3438 0.9617 0.060 Uiso 1 1 calc R . .
C14 C 0.644(3) 0.302(5) 0.725(3) 0.073(16) Uani 1 1 d . . .
H14 H 0.5848 0.2909 0.6645 0.087 Uiso 1 1 calc R . .
C15 C 0.548(3) 0.319(3) 0.860(3) 0.034(8) Uani 1 1 d . . .
C16 C 0.564(3) 0.373(3) 0.971(3) 0.038(9) Uani 1 1 d . . .
H16 H 0.6352 0.4047 1.0242 0.046 Uiso 1 1 calc R . .
C17 C 0.478(3) 0.381(3) 1.002(3) 0.036(8) Uani 1 1 d U . .
H17 H 0.4875 0.4140 1.0767 0.043 Uiso 1 1 calc R . .
C18 C 0.364(3) 0.290(3) 0.815(3) 0.028(7) Uani 1 1 d U . .
H18 H 0.2941 0.2600 0.7596 0.034 Uiso 1 1 calc R . .
C19 C 0.373(2) 0.340(3) 0.921(3) 0.025(7) Uani 1 1 d . . .
C20 C 0.282(3) 0.402(3) 1.054(3) 0.031(8) Uani 1 1 d U . .
H20 H 0.3445 0.4337 1.1188 0.038 Uiso 1 1 calc R . .
C21 C 0.176(3) 0.322(3) 0.882(3) 0.030(7) Uani 1 1 d U . .
H21 H 0.1522 0.2841 0.8051 0.036 Uiso 1 1 calc R . .
C22 C 0.174(3) 0.395(3) 1.047(3) 0.039(8) Uani 1 1 d U . .
H22 H 0.1484 0.4154 1.1055 0.047 Uiso 1 1 calc R . .
C23 C 0.778(4) 0.996(4) 1.483(4) 0.071(14) Uani 1 1 d U . .
H23 H 0.7879 1.0612 1.4764 0.085 Uiso 1 1 calc R . .
C24 C 0.805(3) 0.849(3) 1.491(3) 0.041(10) Uani 1 1 d . . .
H24 H 0.8380 0.7965 1.4905 0.050 Uiso 1 1 calc R . .
C25 C 0.699(3) 0.844(3) 1.495(3) 0.051(11) Uani 1 1 d . . .
H25 H 0.6504 0.7899 1.5001 0.062 Uiso 1 1 calc R . .
C26 C 0.589(3) 0.968(3) 1.497(3) 0.044(10) Uani 1 1 d . . .
C27 C 0.516(3) 0.922(3) 1.529(3) 0.043(9) Uani 1 1 d U . .
H27 H 0.5231 0.8637 1.5442 0.052 Uiso 1 1 calc R . .
C28 C 0.431(3) 0.960(4) 1.540(4) 0.063(14) Uani 1 1 d . . .
H28 H 0.3866 0.9362 1.5730 0.075 Uiso 1 1 calc R . .
N1 N 0.768(2) 0.877(2) 1.004(3) 0.036(7) Uani 1 1 d . . .
N2 N 0.590(2) 0.864(3) 0.990(2) 0.036(7) Uani 1 1 d . . .
N3 N 0.400(4) 0.838(3) 0.943(3) 0.063(11) Uani 1 1 d . . .
N4 N 0.241(2) 0.945(2) 1.116(2) 0.037(7) Uani 1 1 d . . .
N5 N 0.078(3) 0.947(3) 1.111(3) 0.048(8) Uani 1 1 d U . .
N6 N 0.813(3) 0.317(3) 0.832(3) 0.044(8) Uani 1 1 d . . .
N7 N 0.643(2) 0.313(3) 0.825(2) 0.036(7) Uani 1 1 d . . .
N8 N 0.453(3) 0.281(3) 0.785(3) 0.057(10) Uani 1 1 d . . .
N9 N 0.281(2) 0.353(2) 0.949(2) 0.030(6) Uani 1 1 d U . .
N10 N 0.112(2) 0.350(3) 0.933(2) 0.038(7) Uani 1 1 d U . .
N11 N 0.852(3) 0.943(4) 1.486(4) 0.077(12) Uani 1 1 d U . .
N12 N 0.684(2) 0.938(2) 1.492(3) 0.045(9) 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'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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'
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 W1 O3 98.8(15) . .
O4 W1 O11 97.5(16) . .
O3 W1 O11 163.2(15) . .
O4 W1 O17 98.7(16) . .
O3 W1 O17 90.1(12) . .
O11 W1 O17 91.1(12) . .
O4 W1 O15 99.6(15) . .
O3 W1 O15 88.3(11) . .
O11 W1 O15 85.3(13) . .
O17 W1 O15 161.6(16) . .
O4 W1 O13 157.3(14) . .
O3 W1 O13 67.0(13) . .
O11 W1 O13 96.4(14) . .
O17 W1 O13 98.9(15) . .
O15 W1 O13 63.7(13) . .
O16 W2 O15 102.0(15) . .
O16 W2 O9 101.0(15) . .
O15 W2 O9 89.1(14) . .
O16 W2 O10 97.7(14) . 2_568
O15 W2 O10 160.2(15) . 2_568
O9 W2 O10 89.2(13) . 2_568
O16 W2 O18 100.5(14) . .
O15 W2 O18 89.2(12) . .
O9 W2 O18 158.4(14) . .
O10 W2 O18 85.2(13) 2_568 .
O16 W2 O13 159.5(15) . .
O15 W2 O13 65.1(14) . .
O9 W2 O13 94.9(15) . .
O10 W2 O13 95.4(14) 2_568 .
O18 W2 O13 65.0(12) . .
O16 W2 O21 157.2(14) . 2_568
O15 W2 O21 97.0(15) . 2_568
O9 W2 O21 66.5(13) . 2_568
O10 W2 O21 64.4(14) 2_568 2_568
O18 W2 O21 92.3(12) . 2_568
O13 W2 O21 42.9(13) . 2_568
O2 W3 O12 99.4(14) . .
O2 W3 O19 99.6(13) . .
O12 W3 O19 161.0(14) . .
O2 W3 O10 98.2(13) . .
O12 W3 O10 87.9(14) . .
O19 W3 O10 90.0(13) . .
O2 W3 O17 99.1(14) . .
O12 W3 O17 91.1(12) . .
O19 W3 O17 85.3(12) . .
O10 W3 O17 162.6(15) . .
O2 W3 O21 158.2(12) . .
O12 W3 O21 94.3(13) . .
O19 W3 O21 67.8(12) . .
O10 W3 O21 65.3(13) . .
O17 W3 O21 97.5(14) . .
O1 W4 O7 99.2(14) . .
O1 W4 O12 99.3(13) . .
O7 W4 O12 160.8(15) . .
O1 W4 O11 99.3(12) . .
O7 W4 O11 91.6(14) . .
O12 W4 O11 90.5(13) . .
O1 W4 O14 96.5(12) . .
O7 W4 O14 86.6(14) . .
O12 W4 O14 86.1(13) . .
O11 W4 O14 164.1(14) . .
O1 W4 O20 156.5(13) . .
O7 W4 O20 66.7(15) . .
O12 W4 O20 94.1(14) . .
O11 W4 O20 99.8(15) . .
O14 W4 O20 65.1(14) . .
O5 W5 O18 98.3(13) . .
O5 W5 O14 97.7(13) . 2_568
O18 W5 O14 91.6(13) . 2_568
O5 W5 O8 98.4(14) . .
O18 W5 O8 163.2(15) . .
O14 W5 O8 87.5(13) 2_568 .
O5 W5 O3 97.5(12) . .
O18 W5 O3 88.7(11) . .
O14 W5 O3 164.6(13) 2_568 .
O8 W5 O3 87.8(13) . .
O5 W5 O20 159.4(14) . 2_568
O18 W5 O20 96.5(14) . 2_568
O14 W5 O20 67.5(15) 2_568 2_568
O8 W5 O20 67.7(15) . 2_568
O3 W5 O20 97.1(14) . 2_568
O5 W5 O13 155.4(13) . .
O18 W5 O13 64.8(12) . .
O14 W5 O13 100.4(14) 2_568 .
O8 W5 O13 98.9(14) . .
O3 W5 O13 65.9(12) . .
O20 W5 O13 45.2(13) 2_568 .
O6 W6 O19 99.2(12) . .
O6 W6 O9 98.5(15) . 2_568
O19 W6 O9 89.7(12) . 2_568
O6 W6 O7 98.0(14) . 2_568
O19 W6 O7 162.8(14) . 2_568
O9 W6 O7 87.1(14) 2_568 2_568
O6 W6 O8 99.2(15) . .
O19 W6 O8 91.7(13) . .
O9 W6 O8 161.8(16) 2_568 .
O7 W6 O8 86.2(14) 2_568 .
O6 W6 O20 156.9(14) . 2_568
O19 W6 O20 98.0(14) . 2_568
O9 W6 O20 96.8(15) 2_568 2_568
O7 W6 O20 65.7(14) 2_568 2_568
O8 W6 O20 65.0(15) . 2_568
O6 W6 O21 155.5(12) . .
O19 W6 O21 65.1(12) . .
O9 W6 O21 64.4(13) 2_568 .
O7 W6 O21 98.4(14) 2_568 .
O8 W6 O21 99.9(14) . .
O20 W6 O21 47.5(13) 2_568 .
O21 B1 O21 180.000(18) 2_568 .
O21 B1 O13 68(2) 2_568 .
O21 B1 O13 112(2) . .
O21 B1 O13 112(2) 2_568 2_568
O21 B1 O13 68(2) . 2_568
O13 B1 O13 180.000(13) . 2_568
O21 B1 O20 76(2) 2_568 .
O21 B1 O20 104(2) . .
O13 B1 O20 111(2) . .
O13 B1 O20 69(2) 2_568 .
O21 B1 O20 104(2) 2_568 2_568
O21 B1 O20 76(2) . 2_568
O13 B1 O20 69(2) . 2_568
O13 B1 O20 111(2) 2_568 2_568
O20 B1 O20 180.000(13) . 2_568
N1 Cu1 N5 174.2(14) . 1_655
N6 Cu2 N10 178.6(15) . 1_655
Cu3 Cu3 N11 89(3) 2_778 .
Cu3 Cu3 N11 68(3) 2_778 2_778
N11 Cu3 N11 156.7(9) . 2_778
W1 O3 W5 133.8(15) . .
W4 O7 W6 133.2(19) . 2_568
W5 O8 W6 131(2) . .
W2 O9 W6 136.7(17) . 2_568
W3 O10 W2 134.5(19) . 2_568
W1 O11 W4 132.3(18) . .
W3 O12 W4 134.5(17) . .
B1 O13 O21 55.4(17) . 2_568
B1 O13 O20 57.4(18) . 2_568
O21 O13 O20 90(2) 2_568 2_568
B1 O13 W2 124(2) . .
O21 O13 W2 68.8(17) 2_568 .
O20 O13 W2 130(2) 2_568 .
B1 O13 W1 123(2) . .
O21 O13 W1 136(2) 2_568 .
O20 O13 W1 129(2) 2_568 .
W2 O13 W1 94.0(12) . .
B1 O13 W5 121.5(19) . .
O21 O13 W5 127(2) 2_568 .
O20 O13 W5 64.2(17) 2_568 .
W2 O13 W5 93.3(12) . .
W1 O13 W5 93.2(13) . .
W5 O14 W4 130.5(17) 2_568 .
W2 O15 W1 136.7(19) . .
W1 O17 W3 131.3(19) . .
W5 O18 W2 136.5(16) . .
W3 O19 W6 134.6(15) . .
B1 O20 O13 53.3(17) . 2_568
B1 O20 W5 124(2) . 2_568
O13 O20 W5 70.6(18) 2_568 2_568
B1 O20 W4 121(2) . .
O13 O20 W4 134(2) 2_568 .
W5 O20 W4 96.9(15) 2_568 .
B1 O20 W6 118(2) . 2_568
O13 O20 W6 130(2) 2_568 2_568
W5 O20 W6 96.1(15) 2_568 2_568
W4 O20 W6 94.5(15) . 2_568
B1 O21 O13 56.3(17) . 2_568
B1 O21 W3 126(2) . .
O13 O21 W3 135(2) 2_568 .
B1 O21 W2 124(2) . 2_568
O13 O21 W2 68.2(17) 2_568 2_568
W3 O21 W2 95.1(12) . 2_568
B1 O21 W6 118.3(18) . .
O13 O21 W6 128(2) 2_568 .
W3 O21 W6 92.2(12) . .
W2 O21 W6 92.0(12) 2_568 .
N1 C1 N2 117(4) . .
C3 C2 N1 111(3) . .
C2 C3 N2 107(3) . .
N3 C4 C5 122(3) . .
N3 C4 N2 117(3) . .
C5 C4 N2 120(3) . .
C7 C5 C4 119(3) . .
C8 C6 N3 123(3) . .
C5 C7 C8 124(4) . .
C6 C8 C7 115(4) . .
C6 C8 N4 120(3) . .
C7 C8 N4 125(4) . .
N5 C9 N4 111(3) . .
C11 C10 N4 109(4) . .
C10 C11 N5 105(4) . .
C14 C12 N6 113(4) . .
N6 C13 N7 113(4) . .
C12 C14 N7 104(4) . .
N8 C15 C16 122(3) . .
N8 C15 N7 118(3) . .
C16 C15 N7 120(3) . .
C17 C16 C15 120(3) . .
C16 C17 C19 119(3) . .
C19 C18 N8 123(3) . .
C18 C19 C17 118(3) . .
C18 C19 N9 121(3) . .
C17 C19 N9 121(3) . .
N9 C20 C22 108(3) . .
N10 C21 N9 114(3) . .
C20 C22 N10 105(3) . .
N11 C23 N12 108(5) . .
N11 C24 C25 111(3) . .
N12 C25 C24 105(4) . .
C27 C26 C28 119(4) . 2_678
C27 C26 N12 122(3) . .
C28 C26 N12 118(4) 2_678 .
C26 C27 C28 119(4) . .
C26 C28 C27 120(4) 2_678 .
C1 N1 C2 101(3) . .
C1 N1 Cu1 128(3) . .
C2 N1 Cu1 130(2) . .
C3 N2 C4 128(3) . .
C3 N2 C1 103(3) . .
C4 N2 C1 128(3) . .
C4 N3 C6 116(3) . .
C9 N4 C10 107(3) . .
C9 N4 C8 130(3) . .
C10 N4 C8 123(3) . .
C9 N5 C11 108(3) . .
C9 N5 Cu1 128(3) . 1_455
C11 N5 Cu1 124(3) . 1_455
C13 N6 C12 101(3) . .
C13 N6 Cu2 129(3) . .
C12 N6 Cu2 129(3) . .
C13 N7 C14 108(3) . .
C13 N7 C15 127(3) . .
C14 N7 C15 125(3) . .
C15 N8 C18 119(3) . .
C21 N9 C20 106(3) . .
C21 N9 C19 129(3) . .
C20 N9 C19 125(3) . .
C21 N10 C22 107(3) . .
C21 N10 Cu2 131(3) . 1_455
C22 N10 Cu2 122(2) . 1_455
C23 N11 C24 108(4) . .
C23 N11 Cu3 128(4) . .
C24 N11 Cu3 121(3) . .
C23 N11 Cu3 120(4) . 2_778
C24 N11 Cu3 132(3) . 2_778
Cu3 N11 Cu3 23.3(9) . 2_778
C25 N12 C26 124(3) . .
C25 N12 C23 109(3) . .
C26 N12 C23 127(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O4 1.69(2) .
W1 O3 1.87(2) .
W1 O11 1.87(3) .
W1 O17 1.88(3) .
W1 O15 1.91(3) .
W1 O13 2.40(4) .
W2 O16 1.70(3) .
W2 O15 1.84(3) .
W2 O9 1.86(3) .
W2 O10 1.90(3) 2_568
W2 O18 1.90(3) .
W2 O13 2.37(4) .
W2 O21 2.38(4) 2_568
W3 O2 1.71(2) .
W3 O12 1.85(3) .
W3 O19 1.87(3) .
W3 O10 1.89(3) .
W3 O17 1.94(3) .
W3 O21 2.35(4) .
W4 O1 1.69(2) .
W4 O7 1.88(3) .
W4 O12 1.94(3) .
W4 O11 1.94(3) .
W4 O14 1.96(3) .
W4 O20 2.36(4) .
W5 O5 1.66(2) .
W5 O18 1.84(3) .
W5 O14 1.88(3) 2_568
W5 O8 1.88(3) .
W5 O3 1.93(3) .
W5 O20 2.30(4) 2_568
W5 O13 2.41(4) .
W6 O6 1.69(3) .
W6 O19 1.88(3) .
W6 O9 1.89(3) 2_568
W6 O7 1.92(3) 2_568
W6 O8 1.94(3) .
W6 O20 2.38(4) 2_568
W6 O21 2.46(3) .
B1 O21 1.54(3) 2_568
B1 O21 1.54(3) .
B1 O13 1.55(4) .
B1 O13 1.55(4) 2_568
B1 O20 1.63(4) .
B1 O20 1.63(4) 2_568
Cu1 N1 1.85(3) .
Cu1 N5 1.91(3) 1_655
Cu2 N6 1.82(3) .
Cu2 N10 1.89(3) 1_655
Cu3 Cu3 0.79(2) 2_778
Cu3 N11 1.86(5) .
Cu3 N11 2.01(5) 2_778
O7 W6 1.92(3) 2_568
O9 W6 1.89(3) 2_568
O10 W2 1.90(3) 2_568
O13 O21 1.74(5) 2_568
O13 O20 1.81(5) 2_568
O14 W5 1.88(3) 2_568
O20 O13 1.81(5) 2_568
O20 W5 2.30(4) 2_568
O20 W6 2.38(4) 2_568
O21 O13 1.74(5) 2_568
O21 W2 2.38(4) 2_568
C1 N1 1.28(5) .
C1 N2 1.39(5) .
C2 C3 1.36(5) .
C2 N1 1.42(5) .
C3 N2 1.37(4) .
C4 N3 1.34(5) .
C4 C5 1.35(4) .
C4 N2 1.39(4) .
C5 C7 1.32(5) .
C6 C8 1.35(5) .
C6 N3 1.42(5) .
C7 C8 1.37(5) .
C8 N4 1.37(5) .
C9 N5 1.28(4) .
C9 N4 1.33(4) .
C10 C11 1.34(6) .
C10 N4 1.35(4) .
C11 N5 1.41(5) .
C12 C14 1.34(5) .
C12 N6 1.39(5) .
C13 N6 1.33(5) .
C13 N7 1.34(4) .
C14 N7 1.36(5) .
C15 N8 1.26(4) .
C15 C16 1.38(5) .
C15 N7 1.46(4) .
C16 C17 1.33(5) .
C17 C19 1.38(4) .
C18 C19 1.34(4) .
C18 N8 1.36(4) .
C19 N9 1.40(4) .
C20 N9 1.35(4) .
C20 C22 1.39(5) .
C21 N10 1.26(4) .
C21 N9 1.33(4) .
C22 N10 1.41(5) .
C23 N11 1.33(6) .
C23 N12 1.41(6) .
C24 N11 1.36(6) .
C24 C25 1.40(5) .
C25 N12 1.37(5) .
C26 C27 1.33(5) .
C26 C28 1.34(6) 2_678
C26 N12 1.41(5) .
C27 C28 1.34(5) .
C28 C26 1.34(6) 2_678
N5 Cu1 1.91(3) 1_455
N10 Cu2 1.89(3) 1_455
N11 Cu3 2.01(5) 2_778
