#------------------------------------------------------------------------------
#$Date: 2021-04-30 12:18:04 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562328.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_1562328
loop_
_publ_author_name
'Zhang, Mao-Mao'
'Hao, Xiu-Li'
'Xu, Li-Jie'
'Wang, Yong-Hui'
'Wang, Xin'
'Li, Yang-Guang'
_publ_section_title
;
 New organic--inorganic hybrid assemblies based on copper(I) ion,
 bichelate-bridging ligand and Lindqvist-type polyoxometalate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              57
_journal_page_last               66
_journal_paper_doi               10.1016/j.jssc.2014.03.023
_journal_volume                  215
_journal_year                    2014
_chemical_formula_sum            'C48 H42 Cu2 N12 O20 W6'
_chemical_formula_weight         2337.12
_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                97.916(3)
_cell_angle_beta                 107.979(4)
_cell_angle_gamma                98.096(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6226(4)
_cell_length_b                   11.3403(4)
_cell_length_c                   13.0267(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1450.13(10)
_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      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.649
_exptl_absorpt_correction_T_max  0.1864
_exptl_absorpt_correction_T_min  0.1512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00014(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0368
_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)+(0.0325P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4139
_reflns_number_total             5089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-215-57.cif
_cod_data_source_block           ly1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1450.13(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562328
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 0.25362(11) 0.37539(10) 0.24505(9) 0.0532(3) Uani 1 1 d . . .
W1 W -0.12334(3) -0.03784(3) 0.61627(3) 0.03974(13) Uani 1 1 d . . .
W2 W 0.03829(3) 0.20680(3) 0.56826(3) 0.04275(13) Uani 1 1 d . . .
W3 W 0.19571(3) -0.01466(3) 0.63550(3) 0.04287(13) Uani 1 1 d . . .
N1 N 0.0565(6) 0.3112(6) 0.2102(5) 0.0390(16) Uani 1 1 d . . .
N2 N 0.4424(6) 0.3776(6) 0.3507(5) 0.0430(18) Uani 1 1 d . . .
N3 N 0.3325(7) 0.5582(6) 0.2762(5) 0.0438(18) Uani 1 1 d . . .
N4 N 0.2172(6) 0.2644(6) 0.0937(5) 0.0389(16) Uani 1 1 d . . .
N5 N 0.3007(8) 0.6617(7) 0.2479(6) 0.053(2) Uani 1 1 d . . .
N6 N 0.2752(7) 0.2226(6) 0.0211(6) 0.0483(19) Uani 1 1 d . . .
C1 C 0.4925(10) 0.2843(9) 0.3891(7) 0.052(2) Uani 1 1 d . . .
H1A H 0.4346 0.2096 0.3736 0.063 Uiso 1 1 calc R . .
C2 C 0.6244(10) 0.2941(9) 0.4499(8) 0.058(3) Uani 1 1 d . . .
H2A H 0.6560 0.2272 0.4747 0.069 Uiso 1 1 calc R . .
C3 C 0.7103(10) 0.4043(11) 0.4741(8) 0.064(3) Uani 1 1 d . . .
H3A H 0.8012 0.4129 0.5144 0.077 Uiso 1 1 calc R . .
C4 C 0.6593(9) 0.5019(9) 0.4378(7) 0.053(3) Uani 1 1 d . . .
H4A H 0.7149 0.5780 0.4550 0.064 Uiso 1 1 calc R . .
C5 C 0.5264(8) 0.4857(8) 0.3763(6) 0.042(2) Uani 1 1 d . . .
C6 C 0.4649(9) 0.5832(8) 0.3331(7) 0.045(2) Uani 1 1 d . . .
C7 C 0.5165(12) 0.7046(10) 0.3407(9) 0.071(3) Uani 1 1 d . . .
H7A H 0.6056 0.7448 0.3754 0.085 Uiso 1 1 calc R . .
C8 C 0.4122(12) 0.7526(9) 0.2880(9) 0.069(3) Uani 1 1 d . . .
H8A H 0.4152 0.8331 0.2802 0.082 Uiso 1 1 calc R . .
C9 C 0.1614(11) 0.6719(9) 0.1996(8) 0.068(3) Uani 1 1 d . . .
H9A H 0.1600 0.7525 0.1827 0.082 Uiso 1 1 calc R . .
H9B H 0.1179 0.6654 0.2545 0.082 Uiso 1 1 calc R . .
C10 C 0.0782(9) 0.5810(7) 0.0971(6) 0.045(2) Uani 1 1 d . . .
C11 C -0.0565(10) 0.5422(8) 0.0749(7) 0.051(2) Uani 1 1 d . . .
H11 H -0.0959 0.5705 0.1257 0.062 Uiso 1 1 calc R . .
C12 C 0.1357(9) 0.5370(8) 0.0197(7) 0.050(2) Uani 1 1 d . . .
H12 H 0.2274 0.5616 0.0326 0.060 Uiso 1 1 calc R . .
C13 C -0.0232(9) 0.3442(8) 0.2674(7) 0.051(2) Uani 1 1 d . . .
H13A H 0.0166 0.3975 0.3347 0.061 Uiso 1 1 calc R . .
C14 C -0.1577(11) 0.3039(11) 0.2321(9) 0.071(3) Uani 1 1 d . . .
H14A H -0.2095 0.3309 0.2730 0.085 Uiso 1 1 calc R . .
C15 C -0.2166(10) 0.2228(10) 0.1352(9) 0.069(3) Uani 1 1 d . . .
H15A H -0.3087 0.1912 0.1106 0.083 Uiso 1 1 calc R . .
C16 C -0.1376(9) 0.1881(9) 0.0742(8) 0.056(2) Uani 1 1 d . . .
H16A H -0.1765 0.1339 0.0074 0.067 Uiso 1 1 calc R . .
C17 C -0.0027(8) 0.2338(7) 0.1126(6) 0.0354(18) Uani 1 1 d . . .
C18 C 0.0866(8) 0.2060(7) 0.0503(6) 0.0395(19) Uani 1 1 d . . .
C19 C 0.0666(10) 0.1294(8) -0.0471(7) 0.057(3) Uani 1 1 d . . .
H19A H -0.0134 0.0786 -0.0930 0.068 Uiso 1 1 calc R . .
C20 C 0.1864(11) 0.1432(9) -0.0619(7) 0.062(3) Uani 1 1 d . . .
H20A H 0.2043 0.1031 -0.1216 0.075 Uiso 1 1 calc R . .
C21 C 0.4604(9) 0.3864(9) 0.0216(7) 0.049(2) Uani 1 1 d . . .
C22 C 0.5515(10) 0.4745(9) 0.1030(7) 0.058(3) Uani 1 1 d . . .
H22 H 0.5871 0.4581 0.1732 0.069 Uiso 1 1 calc R . .
C23 C 0.4183(10) 0.2624(9) 0.0435(8) 0.062(3) Uani 1 1 d . . .
H23A H 0.4482 0.2037 -0.0006 0.075 Uiso 1 1 calc R . .
H23B H 0.4652 0.2618 0.1201 0.075 Uiso 1 1 calc R . .
C24 C 0.4086(10) 0.4133(9) -0.0827(7) 0.061(3) Uani 1 1 d . . .
H24 H 0.3463 0.3544 -0.1392 0.073 Uiso 1 1 calc R . .
O1 O 0.0643(7) 0.3590(5) 0.6174(6) 0.075(2) Uani 1 1 d . . .
O2 O -0.2118(6) -0.0625(6) 0.7023(5) 0.063(2) Uani 1 1 d . . .
O3 O -0.0676(6) 0.1350(5) 0.6473(5) 0.0521(17) Uani 1 1 d . . .
O4 O -0.2554(5) -0.0188(5) 0.4837(4) 0.0426(14) Uani 1 1 d . . .
O5 O 0.3385(6) -0.0249(7) 0.7355(5) 0.0673(19) Uani 1 1 d . . .
O6 O 0.0544(6) -0.0407(5) 0.7006(4) 0.0511(17) Uani 1 1 d . . .
O7 O 0.1863(5) 0.1540(5) 0.6650(4) 0.0462(15) Uani 1 1 d . . .
O8 O 0.1327(6) 0.1964(5) 0.4633(4) 0.0455(15) Uani 1 1 d . . .
O9 O 0.0000 0.0000 0.5000 0.0344(18) Uani 1 2 d S . .
O10 O -0.1252(5) 0.1780(5) 0.4450(5) 0.0464(15) Uani 1 1 d . . .
O1W O 0.6278(11) -0.0037(11) 0.8496(9) 0.055(3) Uani 0.50 1 d P . .
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'
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'
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
N1 Cu1 N2 144.1(3) . .
N1 Cu1 N3 122.3(3) . .
N2 Cu1 N3 80.4(3) . .
N1 Cu1 N4 81.6(2) . .
N2 Cu1 N4 111.1(3) . .
N3 Cu1 N4 122.2(3) . .
O2 W1 O6 103.7(3) . .
O2 W1 O3 103.2(3) . .
O6 W1 O3 86.0(3) . .
O2 W1 O4 104.6(3) . .
O6 W1 O4 151.8(2) . .
O3 W1 O4 86.8(3) . .
O2 W1 O8 104.8(3) . 2_556
O6 W1 O8 88.2(3) . 2_556
O3 W1 O8 151.9(2) . 2_556
O4 W1 O8 85.5(2) . 2_556
O2 W1 O9 178.9(2) . .
O6 W1 O9 76.05(16) . .
O3 W1 O9 75.67(14) . .
O4 W1 O9 75.71(14) . .
O8 W1 O9 76.25(14) 2_556 .
O1 W2 O7 104.4(3) . .
O1 W2 O10 103.2(3) . .
O7 W2 O10 152.4(2) . .
O1 W2 O3 104.0(3) . .
O7 W2 O3 85.8(3) . .
O10 W2 O3 87.3(3) . .
O1 W2 O8 103.8(3) . .
O7 W2 O8 86.6(2) . .
O10 W2 O8 87.1(2) . .
O3 W2 O8 152.2(2) . .
O1 W2 O9 179.2(3) . .
O7 W2 O9 76.32(15) . .
O10 W2 O9 76.08(17) . .
O3 W2 O9 75.88(15) . .
O8 W2 O9 76.35(16) . .
O5 W3 O4 104.2(3) . 2_556
O5 W3 O10 104.1(3) . 2_556
O4 W3 O10 87.5(2) 2_556 2_556
O5 W3 O7 103.5(3) . .
O4 W3 O7 87.4(2) 2_556 .
O10 W3 O7 152.3(2) 2_556 .
O5 W3 O6 104.5(3) . .
O4 W3 O6 151.3(3) 2_556 .
O10 W3 O6 86.3(2) 2_556 .
O7 W3 O6 85.3(2) . .
O5 W3 O9 179.5(2) . .
O4 W3 O9 76.18(16) 2_556 .
O10 W3 O9 76.12(18) 2_556 .
O7 W3 O9 76.26(16) . .
O6 W3 O9 75.12(19) . .
C13 N1 C17 117.8(7) . .
C13 N1 Cu1 127.6(6) . .
C17 N1 Cu1 114.4(5) . .
C1 N2 C5 118.0(8) . .
C1 N2 Cu1 128.0(6) . .
C5 N2 Cu1 113.8(6) . .
N5 N3 C6 106.3(7) . .
N5 N3 Cu1 141.1(6) . .
C6 N3 Cu1 111.9(6) . .
N6 N4 C18 104.7(6) . .
N6 N4 Cu1 144.2(5) . .
C18 N4 Cu1 111.0(5) . .
N3 N5 C8 110.2(9) . .
N3 N5 C9 120.9(8) . .
C8 N5 C9 128.0(9) . .
C20 N6 N4 110.7(7) . .
C20 N6 C23 129.3(7) . .
N4 N6 C23 120.0(6) . .
N2 C1 C2 122.7(9) . .
N2 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C1 C2 C3 119.0(10) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C2 C3 C4 118.9(9) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 C3 119.2(9) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N2 C5 C4 122.2(10) . .
N2 C5 C6 115.0(7) . .
C4 C5 C6 122.8(8) . .
N3 C6 C7 109.8(10) . .
N3 C6 C5 117.9(7) . .
C7 C6 C5 132.3(9) . .
C8 C7 C6 106.2(9) . .
C8 C7 H7A 126.9 . .
C6 C7 H7A 126.9 . .
C7 C8 N5 107.6(10) . .
C7 C8 H8A 126.2 . .
N5 C8 H8A 126.2 . .
N5 C9 C10 116.7(8) . .
N5 C9 H9A 108.1 . .
C10 C9 H9A 108.1 . .
N5 C9 H9B 108.1 . .
C10 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
C11 C10 C12 118.0(7) . .
C11 C10 C9 120.9(7) . .
C12 C10 C9 121.1(9) . .
C10 C11 C12 122.1(7) . 2_565
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 2_565 .
C11 C12 C10 119.9(8) 2_565 .
C11 C12 H12 120.1 2_565 .
C10 C12 H12 120.1 . .
C14 C13 N1 123.2(9) . .
C14 C13 H13A 118.4 . .
N1 C13 H13A 118.4 . .
C13 C14 C15 118.8(9) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
C14 C15 C16 119.2(9) . .
C14 C15 H15A 120.4 . .
C16 C15 H15A 120.4 . .
C17 C16 C15 119.5(9) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
N1 C17 C16 121.4(7) . .
N1 C17 C18 115.8(6) . .
C16 C17 C18 122.7(7) . .
N4 C18 C19 109.9(7) . .
N4 C18 C17 117.1(6) . .
C19 C18 C17 133.1(7) . .
C20 C19 C18 105.5(8) . .
C20 C19 H19A 127.3 . .
C18 C19 H19A 127.3 . .
N6 C20 C19 109.3(7) . .
N6 C20 H20A 125.3 . .
C19 C20 H20A 125.3 . .
C22 C21 C24 118.4(9) . .
C22 C21 C23 120.8(9) . .
C24 C21 C23 120.8(8) . .
C21 C22 C24 120.8(9) . 2_665
C21 C22 H22 119.6 . .
C24 C22 H22 119.6 2_665 .
N6 C23 C21 116.0(9) . .
N6 C23 H23A 108.3 . .
C21 C23 H23A 108.3 . .
N6 C23 H23B 108.3 . .
C21 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C22 C24 C21 120.8(9) 2_665 .
C22 C24 H24 119.6 2_665 .
C21 C24 H24 119.6 . .
W1 O3 W2 118.4(2) . .
W3 O4 W1 118.1(3) 2_556 .
W1 O6 W3 118.8(3) . .
W2 O7 W3 117.5(2) . .
W1 O8 W2 117.4(3) 2_556 .
W3 O9 W3 180.000(15) 2_556 .
W3 O9 W2 90.066(14) 2_556 .
W3 O9 W2 89.934(14) . .
W3 O9 W2 89.934(14) 2_556 2_556
W3 O9 W2 90.066(14) . 2_556
W2 O9 W2 180.0 . 2_556
W3 O9 W1 90.032(12) 2_556 2_556
W3 O9 W1 89.968(13) . 2_556
W2 O9 W1 89.976(12) . 2_556
W2 O9 W1 90.024(12) 2_556 2_556
W3 O9 W1 89.968(13) 2_556 .
W3 O9 W1 90.032(13) . .
W2 O9 W1 90.024(12) . .
W2 O9 W1 89.976(12) 2_556 .
W1 O9 W1 180.0 2_556 .
W2 O10 W3 117.7(3) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.003(6) .
Cu1 N2 2.047(7) .
Cu1 N3 2.058(7) .
Cu1 N4 2.081(6) .
W1 O2 1.697(5) .
W1 O6 1.876(6) .
W1 O3 1.914(5) .
W1 O4 1.921(6) .
W1 O8 1.921(5) 2_556
W1 O9 2.3325(3) .
W2 O1 1.708(6) .
W2 O7 1.915(6) .
W2 O10 1.917(6) .
W2 O3 1.917(5) .
W2 O8 1.930(5) .
W2 O9 2.3216(3) .
W3 O5 1.698(6) .
W3 O4 1.913(5) 2_556
W3 O10 1.919(5) 2_556
W3 O7 1.922(6) .
W3 O6 1.947(5) .
W3 O9 2.3191(4) .
N1 C13 1.347(10) .
N1 C17 1.351(9) .
N2 C1 1.339(12) .
N2 C5 1.343(10) .
N3 N5 1.334(10) .
N3 C6 1.340(11) .
N4 N6 1.347(8) .
N4 C18 1.356(10) .
N5 C8 1.365(12) .
N5 C9 1.447(12) .
N6 C20 1.317(11) .
N6 C23 1.448(11) .
C1 C2 1.360(13) .
C1 H1A 0.9300 .
C2 C3 1.373(13) .
C2 H2A 0.9300 .
C3 C4 1.378(15) .
C3 H3A 0.9300 .
C4 C5 1.363(12) .
C4 H4A 0.9300 .
C5 C6 1.454(13) .
C6 C7 1.386(13) .
C7 C8 1.341(16) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.504(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.362(12) .
C10 C12 1.403(11) .
C11 C12 1.370(11) 2_565
C11 H11 0.9300 .
C12 C11 1.370(11) 2_565
C12 H12 0.9300 .
C13 C14 1.347(13) .
C13 H13A 0.9300 .
C14 C15 1.364(14) .
C14 H14A 0.9300 .
C15 C16 1.382(13) .
C15 H15A 0.9300 .
C16 C17 1.360(11) .
C16 H16A 0.9300 .
C17 C18 1.465(11) .
C18 C19 1.374(10) .
C19 C20 1.336(13) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.364(11) .
C21 C24 1.393(13) .
C21 C23 1.507(13) .
C22 C24 1.371(13) 2_665
C22 H22 0.9300 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C22 1.371(13) 2_665
C24 H24 0.9300 .
O4 W3 1.913(5) 2_556
O8 W1 1.921(5) 2_556
O9 W3 2.3191(4) 2_556
O9 W2 2.3216(3) 2_556
O9 W1 2.3325(3) 2_556
O10 W3 1.919(5) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 Cu1 N1 C13 70.8(9) . . . .
N3 Cu1 N1 C13 -51.6(8) . . . .
N4 Cu1 N1 C13 -174.5(8) . . . .
N2 Cu1 N1 C17 -115.4(6) . . . .
N3 Cu1 N1 C17 122.2(6) . . . .
N4 Cu1 N1 C17 -0.7(6) . . . .
N1 Cu1 N2 C1 44.0(9) . . . .
N3 Cu1 N2 C1 177.6(7) . . . .
N4 Cu1 N2 C1 -61.5(7) . . . .
N1 Cu1 N2 C5 -141.3(5) . . . .
N3 Cu1 N2 C5 -7.7(5) . . . .
N4 Cu1 N2 C5 113.2(5) . . . .
N1 Cu1 N3 N5 -32.7(9) . . . .
N2 Cu1 N3 N5 177.5(9) . . . .
N4 Cu1 N3 N5 68.5(9) . . . .
N1 Cu1 N3 C6 158.4(5) . . . .
N2 Cu1 N3 C6 8.6(5) . . . .
N4 Cu1 N3 C6 -100.4(6) . . . .
N1 Cu1 N4 N6 -177.1(10) . . . .
N2 Cu1 N4 N6 -32.0(10) . . . .
N3 Cu1 N4 N6 59.8(11) . . . .
N1 Cu1 N4 C18 -0.9(6) . . . .
N2 Cu1 N4 C18 144.3(6) . . . .
N3 Cu1 N4 C18 -123.9(6) . . . .
C6 N3 N5 C8 -0.8(9) . . . .
Cu1 N3 N5 C8 -170.1(7) . . . .
C6 N3 N5 C9 -170.6(7) . . . .
Cu1 N3 N5 C9 20.1(13) . . . .
C18 N4 N6 C20 -0.1(10) . . . .
Cu1 N4 N6 C20 176.3(8) . . . .
C18 N4 N6 C23 -177.5(8) . . . .
Cu1 N4 N6 C23 -1.1(15) . . . .
C5 N2 C1 C2 -1.7(12) . . . .
Cu1 N2 C1 C2 172.7(6) . . . .
N2 C1 C2 C3 0.6(13) . . . .
C1 C2 C3 C4 1.2(13) . . . .
C2 C3 C4 C5 -1.9(13) . . . .
C1 N2 C5 C4 1.0(11) . . . .
Cu1 N2 C5 C4 -174.2(6) . . . .
C1 N2 C5 C6 -179.2(7) . . . .
Cu1 N2 C5 C6 5.5(8) . . . .
C3 C4 C5 N2 0.8(12) . . . .
C3 C4 C5 C6 -179.0(7) . . . .
N5 N3 C6 C7 0.2(9) . . . .
Cu1 N3 C6 C7 172.9(6) . . . .
N5 N3 C6 C5 178.8(6) . . . .
Cu1 N3 C6 C5 -8.4(8) . . . .
N2 C5 C6 N3 2.1(10) . . . .
C4 C5 C6 N3 -178.2(7) . . . .
N2 C5 C6 C7 -179.7(8) . . . .
C4 C5 C6 C7 0.1(13) . . . .
N3 C6 C7 C8 0.5(10) . . . .
C5 C6 C7 C8 -177.8(8) . . . .
C6 C7 C8 N5 -1.0(11) . . . .
N3 N5 C8 C7 1.2(11) . . . .
C9 N5 C8 C7 170.1(9) . . . .
N3 N5 C9 C10 -55.9(12) . . . .
C8 N5 C9 C10 136.3(10) . . . .
N5 C9 C10 C11 148.0(10) . . . .
N5 C9 C10 C12 -34.4(14) . . . .
C12 C10 C11 C12 -0.2(16) . . . 2_565
C9 C10 C11 C12 177.5(9) . . . 2_565
C11 C10 C12 C11 0.2(16) . . . 2_565
C9 C10 C12 C11 -177.5(9) . . . 2_565
C17 N1 C13 C14 0.0(14) . . . .
Cu1 N1 C13 C14 173.7(8) . . . .
N1 C13 C14 C15 2.0(17) . . . .
C13 C14 C15 C16 -2.5(17) . . . .
C14 C15 C16 C17 1.1(16) . . . .
C13 N1 C17 C16 -1.6(13) . . . .
Cu1 N1 C17 C16 -176.1(7) . . . .
C13 N1 C17 C18 176.6(8) . . . .
Cu1 N1 C17 C18 2.1(9) . . . .
C15 C16 C17 N1 1.0(15) . . . .
C15 C16 C17 C18 -177.0(9) . . . .
N6 N4 C18 C19 0.4(10) . . . .
Cu1 N4 C18 C19 -177.3(6) . . . .
N6 N4 C18 C17 180.0(7) . . . .
Cu1 N4 C18 C17 2.2(10) . . . .
N1 C17 C18 N4 -3.0(12) . . . .
C16 C17 C18 N4 175.2(9) . . . .
N1 C17 C18 C19 176.5(9) . . . .
C16 C17 C18 C19 -5.4(16) . . . .
N4 C18 C19 C20 -0.5(11) . . . .
C17 C18 C19 C20 180.0(10) . . . .
N4 N6 C20 C19 -0.2(12) . . . .
C23 N6 C20 C19 176.9(10) . . . .
C18 C19 C20 N6 0.4(12) . . . .
C24 C21 C22 C24 -0.1(15) . . . 2_665
C23 C21 C22 C24 179.0(8) . . . 2_665
C20 N6 C23 C21 104.4(11) . . . .
N4 N6 C23 C21 -78.8(10) . . . .
C22 C21 C23 N6 122.6(9) . . . .
C24 C21 C23 N6 -58.3(11) . . . .
C22 C21 C24 C22 0.1(15) . . . 2_665
C23 C21 C24 C22 -179.0(8) . . . 2_665
O2 W1 O3 W2 179.8(4) . . . .
O6 W1 O3 W2 76.7(4) . . . .
O4 W1 O3 W2 -76.0(4) . . . .
O8 W1 O3 W2 -1.9(8) 2_556 . . .
O9 W1 O3 W2 0.1(3) . . . .
O1 W2 O3 W1 179.1(4) . . . .
O7 W2 O3 W1 -77.0(4) . . . .
O10 W2 O3 W1 76.2(4) . . . .
O8 W2 O3 W1 -2.3(8) . . . .
O9 W2 O3 W1 -0.1(3) . . . .
O2 W1 O4 W3 178.6(3) . . . 2_556
O6 W1 O4 W3 0.4(7) . . . 2_556
O3 W1 O4 W3 75.8(3) . . . 2_556
O8 W1 O4 W3 -77.2(3) 2_556 . . 2_556
O9 W1 O4 W3 -0.2(2) . . . 2_556
O2 W1 O6 W3 -179.5(3) . . . .
O3 W1 O6 W3 -76.9(3) . . . .
O4 W1 O6 W3 -1.3(7) . . . .
O8 W1 O6 W3 75.6(3) 2_556 . . .
O9 W1 O6 W3 -0.7(2) . . . .
O5 W3 O6 W1 -179.6(3) . . . .
O4 W3 O6 W1 1.9(7) 2_556 . . .
O10 W3 O6 W1 -76.0(3) 2_556 . . .
O7 W3 O6 W1 77.7(3) . . . .
O9 W3 O6 W1 0.7(2) . . . .
O1 W2 O7 W3 -179.0(3) . . . .
O10 W2 O7 W3 1.7(7) . . . .
O3 W2 O7 W3 77.6(3) . . . .
O8 W2 O7 W3 -75.6(3) . . . .
O9 W2 O7 W3 1.2(2) . . . .
O5 W3 O7 W2 179.2(3) . . . .
O4 W3 O7 W2 75.2(3) 2_556 . . .
O10 W3 O7 W2 -4.3(7) 2_556 . . .
O6 W3 O7 W2 -77.0(3) . . . .
O9 W3 O7 W2 -1.2(2) . . . .
O1 W2 O8 W1 -177.8(4) . . . 2_556
O7 W2 O8 W1 78.1(3) . . . 2_556
O10 W2 O8 W1 -75.0(3) . . . 2_556
O3 W2 O8 W1 3.6(8) . . . 2_556
O9 W2 O8 W1 1.4(3) . . . 2_556
O5 W3 O9 W3 -48(94) . . . 2_556
O4 W3 O9 W3 166(88) 2_556 . . 2_556
O10 W3 O9 W3 75(88) 2_556 . . 2_556
O7 W3 O9 W3 -104(88) . . . 2_556
O6 W3 O9 W3 -15(88) . . . 2_556
O5 W3 O9 W2 57(34) . . . .
O4 W3 O9 W2 -89.81(17) 2_556 . . .
O10 W3 O9 W2 179.36(16) 2_556 . . .
O7 W3 O9 W2 0.87(16) . . . .
O6 W3 O9 W2 89.56(17) . . . .
O5 W3 O9 W2 -123(34) . . . 2_556
O4 W3 O9 W2 90.19(17) 2_556 . . 2_556
O10 W3 O9 W2 -0.64(16) 2_556 . . 2_556
O7 W3 O9 W2 -179.13(16) . . . 2_556
O6 W3 O9 W2 -90.44(17) . . . 2_556
O5 W3 O9 W1 147(34) . . . 2_556
O4 W3 O9 W1 0.17(17) 2_556 . . 2_556
O10 W3 O9 W1 -90.66(16) 2_556 . . 2_556
O7 W3 O9 W1 90.84(16) . . . 2_556
O6 W3 O9 W1 179.53(17) . . . 2_556
O5 W3 O9 W1 -33(34) . . . .
O4 W3 O9 W1 -179.83(17) 2_556 . . .
O10 W3 O9 W1 89.34(16) 2_556 . . .
O7 W3 O9 W1 -89.16(16) . . . .
O6 W3 O9 W1 -0.47(17) . . . .
O1 W2 O9 W3 11(18) . . . 2_556
O7 W2 O9 W3 179.13(16) . . . 2_556
O10 W2 O9 W3 -0.64(16) . . . 2_556
O3 W2 O9 W3 90.0(2) . . . 2_556
O8 W2 O9 W3 -91.04(19) . . . 2_556
O1 W2 O9 W3 -169(45) . . . .
O7 W2 O9 W3 -0.87(16) . . . .
O10 W2 O9 W3 179.36(16) . . . .
O3 W2 O9 W3 -90.0(2) . . . .
O8 W2 O9 W3 88.96(19) . . . .
O1 W2 O9 W2 -124(78) . . . 2_556
O7 W2 O9 W2 44(76) . . . 2_556
O10 W2 O9 W2 -136(76) . . . 2_556
O3 W2 O9 W2 -45(76) . . . 2_556
O8 W2 O9 W2 134(76) . . . 2_556
O1 W2 O9 W1 101(18) . . . 2_556
O7 W2 O9 W1 -90.84(16) . . . 2_556
O10 W2 O9 W1 89.39(16) . . . 2_556
O3 W2 O9 W1 -179.9(2) . . . 2_556
O8 W2 O9 W1 -1.00(19) . . . 2_556
O1 W2 O9 W1 -79(18) . . . .
O7 W2 O9 W1 89.16(16) . . . .
O10 W2 O9 W1 -90.61(16) . . . .
O3 W2 O9 W1 0.1(2) . . . .
O8 W2 O9 W1 179.00(19) . . . .
O2 W1 O9 W3 -104(14) . . . 2_556
O6 W1 O9 W3 -179.52(18) . . . 2_556
O3 W1 O9 W3 -90.1(2) . . . 2_556
O4 W1 O9 W3 0.17(17) . . . 2_556
O8 W1 O9 W3 88.92(19) 2_556 . . 2_556
O2 W1 O9 W3 76(14) . . . .
O6 W1 O9 W3 0.48(18) . . . .
O3 W1 O9 W3 89.9(2) . . . .
O4 W1 O9 W3 -179.83(17) . . . .
O8 W1 O9 W3 -91.08(19) 2_556 . . .
O2 W1 O9 W2 -14(14) . . . .
O6 W1 O9 W2 -89.45(18) . . . .
O3 W1 O9 W2 -0.1(2) . . . .
O4 W1 O9 W2 90.23(17) . . . .
O8 W1 O9 W2 178.99(19) 2_556 . . .
O2 W1 O9 W2 166(14) . . . 2_556
O6 W1 O9 W2 90.55(18) . . . 2_556
O3 W1 O9 W2 179.9(2) . . . 2_556
O4 W1 O9 W2 -89.77(17) . . . 2_556
O8 W1 O9 W2 -1.01(19) 2_556 . . 2_556
O2 W1 O9 W1 129(84) . . . 2_556
O6 W1 O9 W1 54(83) . . . 2_556
O3 W1 O9 W1 143(83) . . . 2_556
O4 W1 O9 W1 -126(83) . . . 2_556
O8 W1 O9 W1 -38(83) 2_556 . . 2_556
O1 W2 O10 W3 -179.0(3) . . . 2_556
O7 W2 O10 W3 0.4(7) . . . 2_556
O3 W2 O10 W3 -75.2(3) . . . 2_556
O8 W2 O10 W3 77.5(3) . . . 2_556
O9 W2 O10 W3 0.9(2) . . . 2_556
