#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:45:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180052 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/46/7034665.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_7034665
loop_
_publ_author_name
'Zhao, De-Chuan'
'Hu, Yang-Yang'
'Ding, Hong'
'Guo, Hai-Yang'
'Cui, Xiao-Bing'
'Zhang, Xiao'
'Huo, Qi-Sheng'
'Xu, Ji-Qing'
_publ_section_title
;
 Polyoxometalate-based organic-inorganic hybrid compounds containing
 transition metal mixed-organic-ligand complexes of N-containing and
 pyridinecarboxylate ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8971
_journal_page_last               8983
_journal_paper_doi               10.1039/c5dt00201j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C60 H40 Cl4 Cu4 N10 O44 Si W12'
_chemical_formula_weight         4235.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-09 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.93(3)
_cell_angle_beta                 91.43(3)
_cell_angle_gamma                102.46(3)
_cell_formula_units_Z            1
_cell_length_a                   12.186(2)
_cell_length_b                   12.977(3)
_cell_length_c                   14.887(3)
_cell_measurement_reflns_used    13048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.33
_cell_measurement_theta_min      1.79
_cell_volume                     2233.8(9)
_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_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  0.0303
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16247
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    16.531
_exptl_absorpt_correction_T_max  0.1906
_exptl_absorpt_correction_T_min  0.1548
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1907
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.067
_refine_diff_density_min         -4.933
_refine_diff_density_rms         0.445
_refine_ls_extinction_coef       0.00112(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8463
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.1001
_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)+(0.0000P)²+525.6360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                8332
_reflns_number_total             8463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00201j2.cif
_cod_data_source_block           k4
_cod_depositor_comments
'Adding full bibliography for 7034662--7034666.cif.'
_cod_original_cell_volume        2233.8(8)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7034665
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
Cu1 Cu 1.2674(3) 0.2468(3) 0.5826(3) 0.0409(9) Uani 1 1 d .
Cu2 Cu 1.3156(4) 0.0099(3) 0.5320(3) 0.0466(10) Uani 1 1 d .
Cl1 Cl 1.4438(7) 0.1536(6) 0.5102(6) 0.0447(18) Uani 1 1 d .
Cl2 Cl 1.1904(6) 0.1072(6) 0.6454(5) 0.0375(15) Uani 1 1 d .
Si1 Si 1.0000 0.5000 0.0000 0.033(2) Uani 1 2 d SU
O1 O 0.973(3) 0.597(3) -0.041(3) 0.036(7) Uani 0.50 1 d PU
O2 O 0.892(3) 0.395(3) -0.024(2) 0.025(6) Uani 0.50 1 d PU
O3 O 1.106(3) 0.466(3) -0.051(3) 0.031(7) Uani 0.50 1 d PU
O4 O 0.960(3) 0.464(3) -0.112(2) 0.021(6) Uani 0.50 1 d PU
W6 W 0.71704(10) 0.41117(13) 0.04292(10) 0.0481(4) Uani 1 1 d .
W5 W 0.89561(10) 0.23081(10) 0.01695(9) 0.0358(3) Uani 1 1 d .
W4 W 0.91660(10) 0.58569(9) -0.19543(8) 0.0322(3) Uani 1 1 d .
W3 W 0.81746(11) 0.67828(10) 0.02091(9) 0.0406(3) Uani 1 1 d .
W2 W 0.80962(10) 0.31855(10) -0.17684(8) 0.0374(3) Uani 1 1 d .
W1 W 0.90605(12) 0.59734(11) 0.21740(8) 0.0436(4) Uani 1 1 d .
O21 O 0.5849(19) 0.3685(17) 0.0654(14) 0.041(5) Uani 1 1 d .
O20 O 0.8626(18) 0.6424(17) 0.3244(14) 0.037(5) Uani 1 1 d .
O119 O 0.7210(18) 0.2285(16) -0.2610(14) 0.041(5) Uani 1 1 d .
O18 O 0.7324(19) 0.7653(19) 0.0320(16) 0.047(5) Uani 1 1 d U
O17 O 0.850(2) 0.106(2) 0.0275(17) 0.054(6) Uani 1 1 d U
O16 O 0.8188(17) 0.638(2) -0.1089(16) 0.058(8) Uani 1 1 d .
O14 O 1.038(2) 0.2200(19) -0.0236(16) 0.048(5) Uani 1 1 d U
O15 O 0.967(2) 0.294(2) 0.1350(17) 0.054(6) Uani 1 1 d U
O22 O 0.8165(19) 0.4476(18) -0.211(3) 0.075(10) Uani 1 1 d .
O12 O 0.8765(19) 0.628(2) -0.2898(16) 0.055(7) Uani 1 1 d .
O11 O 0.712(2) 0.354(2) -0.0898(19) 0.064(7) Uani 1 1 d U
O10 O 0.774(3) 0.289(3) 0.057(2) 0.075(8) Uani 1 1 d U
O9 O 0.863(3) 0.685(3) 0.146(2) 0.082(9) Uani 1 1 d U
O8 O 0.781(2) 0.482(2) 0.161(2) 0.066(7) Uani 1 1 d U
O7 O 0.714(3) 0.547(3) 0.018(2) 0.082(9) Uani 1 1 d U
O6 O 0.849(3) 0.223(2) -0.105(2) 0.073(8) Uani 1 1 d U
O5 O 0.949(2) 0.310(2) -0.226(2) 0.067(7) Uani 1 1 d U
O24 O 1.1816(19) 0.1778(15) 0.4632(14) 0.038(5) Uani 1 1 d .
O23 O 1.2160(17) 0.0116(15) 0.4283(13) 0.036(5) Uani 1 1 d .
N4 N 1.3131(17) 0.3876(17) 0.5411(14) 0.024(4) Uani 1 1 d .
N3 N 1.3763(17) 0.3285(17) 0.6917(15) 0.027(5) Uani 1 1 d .
C24 C 1.425(2) 0.431(2) 0.686(2) 0.032(6) Uani 1 1 d .
N5 N 1.0021(19) -0.077(2) 0.1991(15) 0.034(5) Uani 1 1 d .
N2 N 1.225(2) -0.140(2) 0.5357(19) 0.040(6) Uani 1 1 d .
N1 N 1.4034(19) -0.014(2) 0.6371(18) 0.038(6) Uani 1 1 d .
C22 C 1.277(2) 0.418(2) 0.471(2) 0.031(6) Uani 1 1 d .
H22A H 1.2237 0.3662 0.4287 0.037 Uiso 1 1 calc R
C30 C 1.168(2) 0.082(2) 0.4144(19) 0.031(6) Uani 1 1 d U
C12 C 1.356(2) -0.101(2) 0.6653(19) 0.030(6) Uani 1 1 d .
C23 C 1.389(2) 0.464(2) 0.6040(17) 0.024(5) Uani 1 1 d U
C13 C 1.399(2) 0.298(2) 0.7675(19) 0.032(6) Uani 1 1 d U
H13A H 1.3618 0.2300 0.7753 0.038 Uiso 1 1 calc R
C18 C 1.517(2) 0.640(2) 0.6606(19) 0.033(6) Uani 1 1 d U
H18A H 1.5481 0.7095 0.6536 0.039 Uiso 1 1 calc R
C21 C 1.310(2) 0.515(3) 0.453(2) 0.039(7) Uani 1 1 d .
H21A H 1.2794 0.5320 0.4016 0.046 Uiso 1 1 calc R
C16 C 1.506(2) 0.502(3) 0.7536(19) 0.044(8) Uani 1 1 d .
C11 C 1.256(2) -0.1767(19) 0.6078(18) 0.027(5) Uani 1 1 d .
C25 C 1.088(3) 0.054(2) 0.3298(19) 0.032(6) Uani 1 1 d .
C4 C 1.394(2) -0.132(3) 0.744(2) 0.045(8) Uani 1 1 d .
C19 C 1.433(2) 0.564(2) 0.592(2) 0.039(7) Uani 1 1 d .
C8 C 1.109(3) -0.334(3) 0.573(3) 0.048(8) Uani 1 1 d .
H8A H 1.0667 -0.3964 0.5866 0.057 Uiso 1 1 calc R
C28 C 0.955(3) 0.090(2) 0.228(2) 0.038(7) Uani 1 1 d U
H28A H 0.9153 0.1369 0.2103 0.046 Uiso 1 1 calc R
C29 C 1.027(3) 0.123(2) 0.3089(19) 0.034(6) Uani 1 1 d .
H29A H 1.0326 0.1914 0.3478 0.040 Uiso 1 1 calc R
C9 C 1.081(3) -0.300(3) 0.494(3) 0.060(10) Uani 1 1 d .
H9A H 1.0218 -0.3434 0.4531 0.072 Uiso 1 1 calc R
C6 C 1.246(3) -0.294(3) 0.712(2) 0.052(9) Uani 1 1 d .
H6A H 1.2100 -0.3593 0.7253 0.063 Uiso 1 1 calc R
C20 C 1.393(3) 0.594(3) 0.517(2) 0.044(8) Uani 1 1 d .
H20A H 1.4198 0.6633 0.5074 0.053 Uiso 1 1 calc R
C17 C 1.550(3) 0.606(3) 0.734(3) 0.053(8) Uani 1 1 d U
H17A H 1.6058 0.6546 0.7755 0.063 Uiso 1 1 calc R
C14 C 1.478(2) 0.367(3) 0.836(2) 0.042(7) Uani 1 1 d U
H14A H 1.4931 0.3444 0.8889 0.050 Uiso 1 1 calc R
C26 C 1.078(3) -0.047(3) 0.270(2) 0.048(8) Uani 1 1 d .
H26A H 1.1238 -0.0923 0.2801 0.057 Uiso 1 1 calc R
C1 C 1.491(3) 0.048(3) 0.687(3) 0.049(8) Uani 1 1 d .
H1A H 1.5269 0.1097 0.6679 0.059 Uiso 1 1 calc R
C15 C 1.531(3) 0.462(3) 0.827(2) 0.048(8) Uani 1 1 d U
H15A H 1.5874 0.5038 0.8722 0.057 Uiso 1 1 calc R
C7 C 1.206(3) -0.266(3) 0.633(2) 0.039(7) Uani 1 1 d U
C10 C 1.140(3) -0.204(2) 0.476(3) 0.050(8) Uani 1 1 d .
H10A H 1.1210 -0.1841 0.4224 0.059 Uiso 1 1 calc R
C27 C 0.943(3) -0.011(2) 0.1750(19) 0.037(7) Uani 1 1 d .
H27A H 0.8937 -0.0341 0.1220 0.045 Uiso 1 1 calc R
C5 C 1.332(3) -0.231(3) 0.767(2) 0.053(9) Uani 1 1 d .
H5A H 1.3533 -0.2494 0.8212 0.064 Uiso 1 1 calc R
C2 C 1.534(3) 0.028(4) 0.768(3) 0.079(15) Uani 1 1 d .
H2A H 1.5941 0.0794 0.8030 0.094 Uiso 1 1 calc R
C3 C 1.491(3) -0.062(4) 0.795(3) 0.068(12) Uani 1 1 d .
H3A H 1.5239 -0.0785 0.8462 0.082 Uiso 1 1 calc R
O25 O 0.973(2) 0.486(2) 0.242(3) 0.081(10) 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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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
O24 Cu1 N3 169.9(9) . .
O24 Cu1 N4 89.8(8) . .
N3 Cu1 N4 82.9(9) . .
O24 Cu1 Cl2 92.6(6) . .
N3 Cu1 Cl2 95.9(6) . .
N4 Cu1 Cl2 168.1(7) . .
O24 Cu1 O20 104.4(8) . 2_766
N3 Cu1 O20 81.3(8) . 2_766
N4 Cu1 O20 79.8(7) . 2_766
Cl2 Cu1 O20 88.3(5) . 2_766
O24 Cu1 Cl1 87.2(7) . .
N3 Cu1 Cl1 86.7(7) . .
N4 Cu1 Cl1 97.3(6) . .
Cl2 Cu1 Cl1 94.5(3) . .
O20 Cu1 Cl1 167.9(5) 2_766 .
O24 Cu1 Cu2 75.8(6) . .
N3 Cu1 Cu2 105.0(7) . .
N4 Cu1 Cu2 137.8(6) . .
Cl2 Cu1 Cu2 54.0(2) . .
O20 Cu1 Cu2 141.9(5) 2_766 .
Cl1 Cu1 Cu2 43.55(17) . .
O23 Cu2 N1 171.5(10) . .
O23 Cu2 N2 90.1(10) . .
N1 Cu2 N2 81.4(11) . .
O23 Cu2 Cl1 92.3(7) . .
N1 Cu2 Cl1 95.9(7) . .
N2 Cu2 Cl1 166.4(8) . .
O23 Cu2 Cl2 89.7(7) . .
N1 Cu2 Cl2 90.9(8) . .
N2 Cu2 Cl2 92.7(8) . .
Cl1 Cu2 Cl2 100.7(3) . .
O23 Cu2 Cu1 76.2(6) . .
N1 Cu2 Cu1 110.0(8) . .
N2 Cu2 Cu1 134.0(8) . .
Cl1 Cu2 Cu1 59.4(2) . .
Cl2 Cu2 Cu1 44.61(18) . .
Cu2 Cl1 Cu1 77.0(3) . .
Cu1 Cl2 Cu2 81.4(3) . .
O1 Si1 O1 180(2) 2_765 .
O1 Si1 O3 73.2(19) 2_765 .
O1 Si1 O3 107(2) . .
O1 Si1 O3 106.8(19) 2_765 2_765
O1 Si1 O3 73.2(19) . 2_765
O3 Si1 O3 180(3) . 2_765
O1 Si1 O2 110.3(19) 2_765 2_765
O1 Si1 O2 69.7(19) . 2_765
O3 Si1 O2 71.2(18) . 2_765
O3 Si1 O2 108.8(18) 2_765 2_765
O1 Si1 O2 69.7(19) 2_765 .
O1 Si1 O2 110.3(19) . .
O3 Si1 O2 108.8(18) . .
O3 Si1 O2 71.2(18) 2_765 .
O2 Si1 O2 180.0(19) 2_765 .
O1 Si1 O4 113.5(18) 2_765 .
O1 Si1 O4 66.5(18) . .
O3 Si1 O4 74.0(17) . .
O3 Si1 O4 106.0(17) 2_765 .
O2 Si1 O4 111.3(16) 2_765 .
O2 Si1 O4 68.7(16) . .
O1 Si1 O4 66.5(18) 2_765 2_765
O1 Si1 O4 113.5(18) . 2_765
O3 Si1 O4 106.0(17) . 2_765
O3 Si1 O4 74.0(17) 2_765 2_765
O2 Si1 O4 68.7(16) 2_765 2_765
O2 Si1 O4 111.3(16) . 2_765
O4 Si1 O4 180.0(8) . 2_765
Si1 O1 O4 58.2(17) . .
Si1 O1 W4 126(2) . .
O4 O1 W4 67.7(16) . .
Si1 O1 W5 122(2) . 2_765
O4 O1 W5 136(2) . 2_765
W4 O1 W5 96.2(14) . 2_765
Si1 O1 W3 118(2) . .
O4 O1 W3 127(2) . .
W4 O1 W3 94.0(14) . .
W5 O1 W3 93.7(14) 2_765 .
Si1 O2 W5 122.4(18) . .
Si1 O2 W2 121.5(18) . .
W5 O2 W2 97.4(13) . .
Si1 O2 W6 119.1(17) . .
W5 O2 W6 94.7(12) . .
W2 O2 W6 95.3(12) . .
Si1 O3 W6 123(2) . 2_765
Si1 O3 W3 122.0(19) . 2_765
W6 O3 W3 95.3(13) 2_765 2_765
Si1 O3 W1 120.1(19) . 2_765
W6 O3 W1 94.6(13) 2_765 2_765
W3 O3 W1 95.2(13) 2_765 2_765
Si1 O4 O1 55.3(16) . .
Si1 O4 W2 122.9(17) . .
O1 O4 W2 135(2) . .
Si1 O4 W4 122.7(17) . .
O1 O4 W4 67.4(16) . .
W2 O4 W4 96.9(12) . .
Si1 O4 W1 117.7(16) . 2_765
O1 O4 W1 127(2) . 2_765
W2 O4 W1 95.2(12) . 2_765
W4 O4 W1 94.7(11) . 2_765
O21 W6 O8 100.2(11) . .
O21 W6 O7 101.7(13) . .
O8 W6 O7 89.1(13) . .
O21 W6 O10 99.0(12) . .
O8 W6 O10 88.0(13) . .
O7 W6 O10 159.3(14) . .
O21 W6 O11 102.3(11) . .
O8 W6 O11 157.5(12) . .
O7 W6 O11 87.4(13) . .
O10 W6 O11 87.5(12) . .
O21 W6 O3 157.2(12) . 2_765
O8 W6 O3 64.2(13) . 2_765
O7 W6 O3 63.4(14) . 2_765
O10 W6 O3 97.0(13) . 2_765
O11 W6 O3 94.5(12) . 2_765
O21 W6 O2 155.8(11) . .
O8 W6 O2 96.1(12) . .
O7 W6 O2 96.3(13) . .
O10 W6 O2 63.7(12) . .
O11 W6 O2 62.3(12) . .
O3 W6 O2 47.0(12) 2_765 .
O17 W5 O10 100.2(13) . .
O17 W5 O15 99.5(12) . .
O10 W5 O15 87.5(12) . .
O17 W5 O6 103.2(13) . .
O10 W5 O6 89.9(13) . .
O15 W5 O6 157.2(12) . .
O17 W5 O14 98.8(11) . .
O10 W5 O14 160.9(12) . .
O15 W5 O14 87.3(10) . .
O6 W5 O14 87.7(12) . .
O17 W5 O2 158.4(12) . .
O10 W5 O2 65.6(13) . .
O15 W5 O2 96.1(11) . .
O6 W5 O2 62.4(13) . .
O14 W5 O2 96.8(11) . .
O17 W5 O1 155.3(13) . 2_765
O10 W5 O1 94.9(14) . 2_765
O15 W5 O1 61.5(12) . 2_765
O6 W5 O1 96.1(13) . 2_765
O14 W5 O1 66.5(12) . 2_765
O2 W5 O1 46.2(13) . 2_765
O12 W4 O25 100.9(15) . 2_765
O12 W4 O16 100.9(13) . .
O25 W4 O16 158.2(15) 2_765 .
O12 W4 O15 101.9(11) . 2_765
O25 W4 O15 88.7(11) 2_765 2_765
O16 W4 O15 88.0(10) . 2_765
O12 W4 O22 102.0(13) . .
O25 W4 O22 88.1(10) 2_765 .
O16 W4 O22 86.2(10) . .
O15 W4 O22 156.1(13) 2_765 .
O12 W4 O1 158.2(14) . .
O25 W4 O1 94.0(16) 2_765 .
O16 W4 O1 65.5(13) . .
O15 W4 O1 62.4(12) 2_765 .
O22 W4 O1 94.3(15) . .
O12 W4 O4 156.9(12) . .
O25 W4 O4 64.8(13) 2_765 .
O16 W4 O4 94.1(12) . .
O15 W4 O4 96.1(11) 2_765 .
O22 W4 O4 61.3(13) . .
O1 W4 O4 44.9(12) . .
O18 W3 O7 101.6(13) . .
O18 W3 O16 100.7(12) . .
O7 W3 O16 89.8(12) . .
O18 W3 O9 102.9(13) . .
O7 W3 O9 88.7(14) . .
O16 W3 O9 156.2(13) . .
O18 W3 O14 99.4(10) . 2_765
O7 W3 O14 158.9(12) . 2_765
O16 W3 O14 88.1(9) . 2_765
O9 W3 O14 84.9(12) . 2_765
O18 W3 O3 157.3(12) . 2_765
O7 W3 O3 63.2(14) . 2_765
O16 W3 O3 96.2(13) . 2_765
O9 W3 O3 62.2(13) . 2_765
O14 W3 O3 96.2(11) 2_765 2_765
O18 W3 O1 155.8(12) . .
O7 W3 O1 96.4(14) . .
O16 W3 O1 63.1(12) . .
O9 W3 O1 93.5(14) . .
O14 W3 O1 64.2(12) 2_765 .
O3 W3 O1 46.8(13) 2_765 .
O119 W2 O11 101.3(12) . .
O119 W2 O22 102.5(13) . .
O11 W2 O22 90.2(12) . .
O119 W2 O5 100.4(12) . .
O11 W2 O5 157.7(12) . .
O22 W2 O5 89.9(11) . .
O119 W2 O6 100.6(12) . .
O11 W2 O6 87.7(13) . .
O22 W2 O6 156.8(14) . .
O5 W2 O6 83.5(13) . .
O119 W2 O4 157.2(11) . .
O11 W2 O4 96.0(12) . .
O22 W2 O4 62.4(12) . .
O5 W2 O4 64.6(12) . .
O6 W2 O4 94.9(12) . .
O119 W2 O2 155.8(11) . .
O11 W2 O2 64.3(12) . .
O22 W2 O2 97.1(14) . .
O5 W2 O2 93.6(12) . .
O6 W2 O2 61.3(12) . .
O4 W2 O2 46.9(11) . .
O20 W1 O9 104.8(12) . .
O20 W1 O5 101.0(11) . 2_765
O9 W1 O5 85.2(13) . 2_765
O20 W1 O25 99.1(12) . .
O9 W1 O25 156.1(15) . .
O5 W1 O25 89.8(11) 2_765 .
O20 W1 O8 102.0(11) . .
O9 W1 O8 89.7(13) . .
O5 W1 O8 156.9(12) 2_765 .
O25 W1 O8 85.8(12) . .
O20 W1 O3 157.9(11) . 2_765
O9 W1 O3 61.8(13) . 2_765
O5 W1 O3 95.4(12) 2_765 2_765
O25 W1 O3 95.6(14) . 2_765
O8 W1 O3 62.6(12) . 2_765
O20 W1 O4 153.9(10) . 2_765
O9 W1 O4 94.5(13) . 2_765
O5 W1 O4 62.7(12) 2_765 2_765
O25 W1 O4 62.7(12) . 2_765
O8 W1 O4 95.4(12) . 2_765
O3 W1 O4 48.2(12) 2_765 2_765
W1 O20 Cu1 145.4(11) . 2_766
W3 O16 W4 137.0(15) . .
W5 O14 W3 135.5(13) . 2_765
W5 O15 W4 139.4(14) . 2_765
W2 O22 W4 139.0(18) . .
W2 O11 W6 138.1(16) . .
W5 O10 W6 135.9(17) . .
W1 O9 W3 139.9(19) . .
W6 O8 W1 138.0(16) . .
W6 O7 W3 137.8(19) . .
W5 O6 W2 138.1(17) . .
W2 O5 W1 136.8(16) . 2_765
C30 O24 Cu1 130.1(18) . .
C30 O23 Cu2 131.1(18) . .
C22 N4 C23 117(2) . .
C22 N4 Cu1 131.2(18) . .
C23 N4 Cu1 111.5(16) . .
C13 N3 C24 119(2) . .
C13 N3 Cu1 128.6(18) . .
C24 N3 Cu1 112.7(19) . .
N3 C24 C16 122(3) . .
N3 C24 C23 116(3) . .
C16 C24 C23 122(3) . .
C26 N5 C27 123(3) . .
C10 N2 C11 118(3) . .
C10 N2 Cu2 128(2) . .
C11 N2 Cu2 114(2) . .
C1 N1 C12 116(3) . .
C1 N1 Cu2 130(2) . .
C12 N1 Cu2 113.4(19) . .
N4 C22 C21 126(3) . .
N4 C22 H22A 117.1 . .
C21 C22 H22A 117.1 . .
O23 C30 O24 126(3) . .
O23 C30 C25 118(2) . .
O24 C30 C25 116(2) . .
N1 C12 C4 125(3) . .
N1 C12 C11 118(2) . .
C4 C12 C11 117(2) . .
C19 C23 N4 123(2) . .
C19 C23 C24 120(3) . .
N4 C23 C24 117(2) . .
N3 C13 C14 120(3) . .
N3 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C17 C18 C19 118(3) . .
C17 C18 H18A 120.9 . .
C19 C18 H18A 120.9 . .
C22 C21 C20 117(3) . .
C22 C21 H21A 121.4 . .
C20 C21 H21A 121.4 . .
C15 C16 C24 116(3) . .
C15 C16 C17 130(3) . .
C24 C16 C17 114(3) . .
C7 C11 N2 128(3) . .
C7 C11 C12 120(3) . .
N2 C11 C12 112(2) . .
C29 C25 C26 119(3) . .
C29 C25 C30 123(2) . .
C26 C25 C30 118(3) . .
C12 C4 C3 117(3) . .
C12 C4 C5 120(3) . .
C3 C4 C5 124(3) . .
C23 C19 C20 118(3) . .
C23 C19 C18 120(3) . .
C20 C19 C18 122(3) . .
C9 C8 C7 117(3) . .
C9 C8 H8A 121.4 . .
C7 C8 H8A 121.4 . .
C27 C28 C29 120(3) . .
C27 C28 H28A 120.1 . .
C29 C28 H28A 120.1 . .
C25 C29 C28 119(3) . .
C25 C29 H29A 120.6 . .
C28 C29 H29A 120.6 . .
C10 C9 C8 122(4) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C5 C6 C7 122(3) . .
C5 C6 H6A 118.8 . .
C7 C6 H6A 118.8 . .
C19 C20 C21 118(3) . .
C19 C20 H20A 120.9 . .
C21 C20 H20A 120.9 . .
C18 C17 C16 126(3) . .
C18 C17 H17A 117.0 . .
C16 C17 H17A 117.0 . .
C15 C14 C13 122(3) . .
C15 C14 H14A 119.0 . .
C13 C14 H14A 119.0 . .
N5 C26 C25 119(3) . .
N5 C26 H26A 120.4 . .
C25 C26 H26A 120.4 . .
N1 C1 C2 124(3) . .
N1 C1 H1A 118.1 . .
C2 C1 H1A 118.1 . .
C14 C15 C16 121(3) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
C11 C7 C6 122(3) . .
C11 C7 C8 116(3) . .
C6 C7 C8 123(3) . .
N2 C10 C9 120(3) . .
N2 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
C28 C27 N5 120(3) . .
C28 C27 H27A 120.2 . .
N5 C27 H27A 120.2 . .
C6 C5 C4 119(3) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
C3 C2 C1 122(4) . .
C3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
C2 C3 C4 116(3) . .
C2 C3 H3A 121.8 . .
C4 C3 H3A 121.8 . .
W4 O25 W1 137.6(18) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O24 1.96(2) .
Cu1 N3 2.01(2) .
Cu1 N4 2.03(2) .
Cu1 Cl2 2.260(8) .
Cu1 O20 2.59(2) 2_766
Cu1 Cl1 2.812(9) .
Cu1 Cu2 3.183(6) .
Cu2 O23 1.946(19) .
Cu2 N1 1.99(2) .
Cu2 N2 2.03(2) .
Cu2 Cl1 2.250(8) .
Cu2 Cl2 2.602(9) .
Si1 O1 1.61(4) 2_765
Si1 O1 1.61(4) .
Si1 O3 1.61(4) .
Si1 O3 1.61(4) 2_765
Si1 O2 1.65(3) 2_765
Si1 O2 1.65(3) .
Si1 O4 1.66(3) .
Si1 O4 1.66(3) 2_765
O1 O4 1.79(5) .
O1 W4 2.35(4) .
O1 W5 2.40(4) 2_765
O1 W3 2.46(4) .
O2 W5 2.35(3) .
O2 W2 2.37(3) .
O2 W6 2.40(3) .
O3 W6 2.37(4) 2_765
O3 W3 2.38(4) 2_765
O3 W1 2.42(4) 2_765
O4 W2 2.33(3) .
O4 W4 2.35(3) .
O4 W1 2.42(3) 2_765
W6 O21 1.65(2) .
W6 O8 1.86(3) .
W6 O7 1.88(3) .
W6 O10 1.91(3) .
W6 O11 1.94(3) .
W6 O3 2.37(4) 2_765
W5 O17 1.63(2) .
W5 O10 1.86(3) .
W5 O15 1.87(2) .
W5 O6 1.87(3) .
W5 O14 1.87(2) .
W5 O1 2.40(4) 2_765
W4 O12 1.71(2) .
W4 O25 1.86(3) 2_765
W4 O16 1.891(19) .
W4 O15 1.90(3) 2_765
W4 O22 1.90(2) .
W3 O18 1.68(2) .
W3 O7 1.88(3) .
W3 O16 1.89(2) .
W3 O9 1.91(3) .
W3 O14 1.96(2) 2_765
W3 O3 2.38(4) 2_765
W2 O119 1.684(17) .
W2 O11 1.83(3) .
W2 O22 1.84(2) .
W2 O5 1.89(3) .
W2 O6 1.92(3) .
W1 O20 1.708(19) .
W1 O9 1.86(3) .
W1 O5 1.89(3) 2_765
W1 O25 1.91(3) .
W1 O8 1.91(3) .
W1 O3 2.42(4) 2_765
W1 O4 2.42(3) 2_765
O20 Cu1 2.59(2) 2_766
O14 W3 1.96(2) 2_765
O15 W4 1.90(2) 2_765
O5 W1 1.89(3) 2_765
O24 C30 1.27(3) .
O23 C30 1.23(3) .
N4 C22 1.29(4) .
N4 C23 1.36(3) .
N3 C13 1.32(4) .
N3 C24 1.36(3) .
C24 C16 1.41(4) .
C24 C23 1.46(4) .
N5 C26 1.32(4) .
N5 C27 1.34(4) .
N2 C10 1.34(4) .
N2 C11 1.35(4) .
N1 C1 1.28(4) .
N1 C12 1.32(4) .
C22 C21 1.33(4) .
C22 H22A 0.9300 .
C30 C25 1.50(4) .
C12 C4 1.41(4) .
C12 C11 1.49(4) .
C23 C19 1.35(4) .
C13 C14 1.39(4) .
C13 H13A 0.9300 .
C18 C17 1.34(5) .
C18 C19 1.46(4) .
C18 H18A 0.9300 .
C21 C20 1.43(4) .
C21 H21A 0.9300 .
C16 C15 1.37(5) .
C16 C17 1.44(5) .
C11 C7 1.33(4) .
C25 C29 1.37(4) .
C25 C26 1.38(4) .
C4 C3 1.41(5) .
C4 C5 1.47(4) .
C19 C20 1.38(4) .
C8 C9 1.39(5) .
C8 C7 1.45(5) .
C8 H8A 0.9300 .
C28 C27 1.33(4) .
C28 C29 1.41(4) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C9 C10 1.39(5) .
C9 H9A 0.9300 .
C6 C5 1.32(5) .
C6 C7 1.41(5) .
C6 H6A 0.9300 .
C20 H20A 0.9300 .
C17 H17A 0.9300 .
C14 C15 1.30(5) .
C14 H14A 0.9300 .
C26 H26A 0.9300 .
C1 C2 1.40(5) .
C1 H1A 0.9300 .
C15 H15A 0.9300 .
C10 H10A 0.9300 .
C27 H27A 0.9300 .
C5 H5A 0.9300 .
C2 C3 1.34(5) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
O25 W4 1.86(2) 2_765
