#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:32:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179250 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/70/4317007.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_4317007
loop_
_publ_author_name
'Xiuli Wang'
'Hailiang Hu'
'Aixiang Tian'
'Hongyan Lin'
'Jin Li'
_publ_section_title
;
 Application of Tetrazole-Functionalized Thioethers with Different Spacer
 Lengths in the Self-Assembly of Polyoxometalate-Based Hybrid Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10299
_journal_page_last               10306
_journal_paper_doi               10.1021/ic100840a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[Cu4(C9H16N8S2)4(SiW12O40)]'
_chemical_formula_sum            'C36 H64 Cu4 N32 O40 S8 Si W12'
_chemical_formula_weight         4330.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.600(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.294(2)
_cell_length_b                   25.171(4)
_cell_length_c                   13.626(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4412.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22112
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    16.810
_exptl_absorpt_correction_T_max  0.2376
_exptl_absorpt_correction_T_min  0.1740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996 '
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    3.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.864
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5328
_reflns_number_total             7844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100840a_si_002_3.cif
_cod_data_source_block           WXL_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.45825(15) 0.25434(8) -0.78299(12) 0.0349(5) Uani 1 1 d . . .
Cu2 Cu -0.43059(16) 0.29181(8) -0.52304(13) 0.0354(5) Uani 1 1 d . . .
Si1 Si -1.0000 0.0000 -0.5000 0.0132(11) Uani 1 2 d S . .
W1 W -0.82051(5) 0.09214(3) -0.55331(5) 0.03300(18) Uani 1 1 d . . .
W2 W -1.01848(5) 0.13585(2) -0.44074(4) 0.02911(16) Uani 1 1 d . . .
W3 W -0.81056(5) 0.05772(3) -0.29954(4) 0.02981(17) Uani 1 1 d . . .
W4 W -0.79854(5) -0.04387(3) -0.60633(5) 0.02942(17) Uani 1 1 d . . .
W5 W -0.79646(4) -0.07870(2) -0.35468(4) 0.02540(16) Uani 1 1 d . . .
W6 W -0.99417(5) -0.03144(3) -0.24612(4) 0.03067(17) Uani 1 1 d . . .
S1 S -0.5391(3) 0.11161(17) -0.7892(3) 0.0356(10) Uani 1 1 d . . .
S2 S -0.5383(4) -0.06345(18) -0.9685(3) 0.0480(12) Uani 1 1 d . . .
S3 S -0.1924(5) 0.2402(2) -0.1302(3) 0.0660(16) Uani 1 1 d . . .
S4 S 0.1347(4) 0.2360(3) -0.0575(6) 0.115(3) Uani 1 1 d . . .
O1 O -0.7327(8) 0.1361(4) -0.5747(8) 0.046(3) Uani 1 1 d . . .
O2 O -1.0269(10) 0.1992(4) -0.4100(8) 0.054(3) Uani 1 1 d . . .
O3 O -0.7215(8) 0.0845(5) -0.2059(8) 0.054(3) Uani 1 1 d . . .
O4 O -0.7035(8) -0.0655(5) -0.6586(7) 0.047(3) Uani 1 1 d . . .
O5 O -0.7000(8) -0.1159(5) -0.2867(9) 0.053(3) Uani 1 1 d . . .
O6 O -0.9913(9) -0.0464(5) -0.1274(7) 0.052(3) Uani 1 1 d . . .
O7 O -0.9264(12) -0.0103(7) -0.3925(12) 0.018(4) Uani 0.50 1 d PU . .
O8 O -0.9336(13) 0.0531(8) -0.4590(12) 0.022(4) Uani 0.50 1 d P . .
O9 O -0.9299(12) 0.0152(8) -0.5791(12) 0.027(5) Uani 0.50 1 d P . .
O10 O -0.9197(14) -0.0476(7) -0.4995(12) 0.024(4) Uani 0.50 1 d P . .
O11 O -0.7543(11) 0.0261(5) -0.5710(11) 0.084(5) Uani 1 1 d . . .
O12 O -0.8877(10) -0.0763(5) -0.2698(11) 0.074(4) Uani 1 1 d . . .
O13 O -0.7656(10) 0.0792(6) -0.4131(9) 0.078(5) Uani 1 1 d . . .
O14 O -0.9118(9) 0.1128(6) -0.3302(8) 0.077(5) Uani 1 1 d . . .
O15 O -0.8987(9) 0.0243(5) -0.2273(11) 0.068(4) Uani 1 1 d . . .
O16 O -0.9102(10) 0.0828(5) -0.6832(11) 0.084(5) Uani 1 1 d . . .
O17 O -0.7469(9) -0.0099(5) -0.3052(10) 0.070(4) Uani 1 1 d . . .
O18 O -0.7458(10) -0.0622(6) -0.4694(8) 0.071(5) Uani 1 1 d . . .
O19 O -1.1189(9) 0.1309(6) -0.5670(7) 0.062(4) Uani 1 1 d . . .
O20 O -0.8954(11) -0.0174(5) -0.7215(11) 0.090(5) Uani 1 1 d . . .
O21 O -0.9160(10) 0.1378(7) -0.5160(9) 0.087(6) Uani 1 1 d . . .
O22 O -1.1158(10) 0.1050(6) -0.3799(8) 0.075(5) Uani 1 1 d . . .
N1 N -0.4767(10) 0.2007(5) -0.6769(8) 0.033(3) Uani 1 1 d . . .
N2 N -0.4446(10) 0.2141(5) -0.5773(8) 0.031(3) Uani 1 1 d . . .
N3 N -0.4505(10) 0.1725(5) -0.5204(9) 0.038(3) Uani 1 1 d . . .
N4 N -0.4894(9) 0.1328(5) -0.5867(8) 0.026(3) Uani 1 1 d . . .
N5 N -0.5448(9) -0.1555(5) -0.8635(8) 0.025(3) Uani 1 1 d . . .
N6 N -0.5280(9) -0.1706(5) -0.7651(8) 0.031(3) Uani 1 1 d . . .
N7 N -0.5046(9) -0.1299(5) -0.7064(8) 0.030(3) Uani 1 1 d . . .
N8 N -0.5050(8) -0.0877(4) -0.7673(8) 0.022(3) Uani 1 1 d U . .
N9 N -0.3251(10) 0.2653(5) -0.3149(8) 0.035(3) Uani 1 1 d . . .
N10 N -0.3144(10) 0.2908(5) -0.3994(8) 0.032(3) Uani 1 1 d . . .
N11 N -0.2213(10) 0.3069(5) -0.3915(9) 0.033(3) Uani 1 1 d . . .
N12 N -0.1675(9) 0.2910(5) -0.2984(9) 0.030(3) Uani 1 1 d . . .
N13 N -0.6643(10) 0.2890(6) -0.5507(10) 0.045(4) Uani 1 1 d . . .
N14 N -0.5712(10) 0.2832(5) -0.4855(9) 0.036(3) Uani 1 1 d . . .
N15 N -0.5811(9) 0.2563(5) -0.4058(8) 0.030(3) Uani 1 1 d . . .
N16 N -0.6836(10) 0.2478(5) -0.4196(9) 0.039(3) Uani 1 1 d . . .
C1 C -0.5022(11) 0.1505(6) -0.6810(10) 0.030(4) Uani 1 1 d . . .
C2 C -0.6787(13) 0.1140(8) -0.8130(13) 0.056(5) Uani 1 1 d . . .
H2A H -0.6976 0.1266 -0.7528 0.067 Uiso 1 1 calc R . .
H2B H -0.7064 0.1388 -0.8676 0.067 Uiso 1 1 calc R . .
C3 C -0.7247(13) 0.0607(8) -0.8407(14) 0.053(5) Uani 1 1 d . . .
H3A H -0.7998 0.0643 -0.8600 0.064 Uiso 1 1 calc R . .
H3B H -0.7069 0.0382 -0.7809 0.064 Uiso 1 1 calc R . .
C4 C -0.6907(14) 0.0319(7) -0.9279(13) 0.050(5) Uani 1 1 d . . .
H4A H -0.6154 0.0315 -0.9124 0.060 Uiso 1 1 calc R . .
H4B H -0.7158 0.0520 -0.9900 0.060 Uiso 1 1 calc R . .
C5 C -0.7312(13) -0.0262(7) -0.9461(14) 0.053(5) Uani 1 1 d . . .
H5A H -0.7182 -0.0447 -0.8817 0.063 Uiso 1 1 calc R . .
H5B H -0.8056 -0.0258 -0.9754 0.063 Uiso 1 1 calc R . .
C6 C -0.6792(17) -0.0554(7) -1.0155(12) 0.071(7) Uani 1 1 d . . .
H6A H -0.6932 -0.0366 -1.0796 0.085 Uiso 1 1 calc R . .
H6B H -0.7105 -0.0903 -1.0285 0.085 Uiso 1 1 calc R . .
C7 C -0.5322(11) -0.1036(6) -0.8641(10) 0.028(3) Uani 1 1 d . . .
C8 C -0.5044(12) 0.0812(7) -0.5470(11) 0.042(4) Uani 1 1 d . . .
H8A H -0.5621 0.0638 -0.5923 0.063 Uiso 1 1 calc R . .
H8B H -0.5183 0.0851 -0.4816 0.063 Uiso 1 1 calc R . .
H8C H -0.4427 0.0602 -0.5407 0.063 Uiso 1 1 calc R . .
C9 C -0.4827(12) -0.0357(6) -0.7243(11) 0.036(4) Uani 1 1 d . . .
H9A H -0.4629 -0.0128 -0.7725 0.053 Uiso 1 1 calc R . .
H9B H -0.4269 -0.0379 -0.6640 0.053 Uiso 1 1 calc R . .
H9C H -0.5435 -0.0217 -0.7076 0.053 Uiso 1 1 calc R . .
C10 C -0.2307(13) 0.2658(6) -0.2530(11) 0.034(4) Uani 1 1 d . . .
C11 C -0.2087(18) 0.1685(9) -0.159(2) 0.106(9) Uani 1 1 d . . .
H11A H -0.2502 0.1529 -0.1175 0.127 Uiso 1 1 calc R . .
H11B H -0.2469 0.1643 -0.2296 0.127 Uiso 1 1 calc R . .
C12 C -0.1214(17) 0.1423(10) -0.145(2) 0.107(10) Uani 1 1 d . . .
H12A H -0.0890 0.1527 -0.1979 0.129 Uiso 1 1 calc R . .
H12B H -0.1392 0.1050 -0.1552 0.129 Uiso 1 1 calc R . .
C13 C -0.0388(16) 0.1462(9) -0.0455(14) 0.069(6) Uani 1 1 d . . .
H13A H -0.0550 0.1218 0.0034 0.083 Uiso 1 1 calc R . .
H13B H -0.0380 0.1819 -0.0186 0.083 Uiso 1 1 calc R . .
C14 C 0.0764(19) 0.1319(11) -0.0630(19) 0.105(9) Uani 1 1 d U . .
H14A H 0.1258 0.1285 0.0026 0.127 Uiso 1 1 calc R . .
H14B H 0.0726 0.0978 -0.0972 0.127 Uiso 1 1 calc R . .
C15 C 0.1130(19) 0.1710(11) -0.1213(18) 0.100(8) Uani 1 1 d U . .
H15A H 0.0627 0.1750 -0.1862 0.120 Uiso 1 1 calc R . .
H15B H 0.1777 0.1588 -0.1342 0.120 Uiso 1 1 calc R . .
C16 C -0.7319(13) 0.2680(7) -0.5092(14) 0.052(5) Uani 1 1 d . . .
C17 C -0.0532(11) 0.3018(7) -0.2646(12) 0.047(5) Uani 1 1 d . . .
H17A H -0.0296 0.2964 -0.1928 0.071 Uiso 1 1 calc R . .
H17B H -0.0398 0.3378 -0.2806 0.071 Uiso 1 1 calc R . .
H17C H -0.0169 0.2781 -0.2990 0.071 Uiso 1 1 calc R . .
C18 C -0.7229(14) 0.2185(8) -0.3457(12) 0.057(5) Uani 1 1 d . . .
H18A H -0.7888 0.2329 -0.3424 0.085 Uiso 1 1 calc R . .
H18B H -0.6746 0.2213 -0.2804 0.085 Uiso 1 1 calc R . .
H18C H -0.7313 0.1818 -0.3654 0.085 Uiso 1 1 calc R . .
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'
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N9 Cu1 N6 117.4(5) 4_565 2_453 ?
N9 Cu1 N1 105.3(5) 4_565 . ?
N6 Cu1 N1 110.6(4) 2_453 . ?
N9 Cu1 N15 111.2(5) 4_565 4_565 ?
N6 Cu1 N15 105.6(5) 2_453 4_565 ?
N1 Cu1 N15 106.3(5) . 4_565 ?
N10 Cu2 N5 127.4(5) . 2_453 ?
N10 Cu2 N14 110.4(5) . . ?
N5 Cu2 N14 106.2(5) 2_453 . ?
N10 Cu2 N2 105.8(5) . . ?
N5 Cu2 N2 111.5(4) 2_453 . ?
N14 Cu2 N2 89.1(5) . . ?
O7 Si1 O7 180.0(12) . 3_354 ?
O7 Si1 O10 67.3(8) . . ?
O7 Si1 O10 112.7(8) 3_354 . ?
O7 Si1 O10 112.7(8) . 3_354 ?
O7 Si1 O10 67.3(8) 3_354 3_354 ?
O10 Si1 O10 180.0(9) . 3_354 ?
O7 Si1 O8 110.1(9) . 3_354 ?
O7 Si1 O8 69.9(9) 3_354 3_354 ?
O10 Si1 O8 71.9(9) . 3_354 ?
O10 Si1 O8 108.1(9) 3_354 3_354 ?
O7 Si1 O8 69.9(9) . . ?
O7 Si1 O8 110.1(9) 3_354 . ?
O10 Si1 O8 108.1(9) . . ?
O10 Si1 O8 71.9(9) 3_354 . ?
O8 Si1 O8 180.0(8) 3_354 . ?
O7 Si1 O9 70.7(8) . 3_354 ?
O7 Si1 O9 109.3(8) 3_354 3_354 ?
O10 Si1 O9 108.1(9) . 3_354 ?
O10 Si1 O9 71.9(9) 3_354 3_354 ?
O8 Si1 O9 71.6(9) 3_354 3_354 ?
O8 Si1 O9 108.4(9) . 3_354 ?
O7 Si1 O9 109.3(8) . . ?
O7 Si1 O9 70.7(8) 3_354 . ?
O10 Si1 O9 71.9(9) . . ?
O10 Si1 O9 108.1(9) 3_354 . ?
O8 Si1 O9 108.4(9) 3_354 . ?
O8 Si1 O9 71.6(9) . . ?
O9 Si1 O9 180.0(14) 3_354 . ?
O1 W1 O21 100.9(6) . . ?
O1 W1 O16 102.8(6) . . ?
O21 W1 O16 91.1(6) . . ?
O1 W1 O13 100.3(6) . . ?
O21 W1 O13 87.0(5) . . ?
O16 W1 O13 156.7(7) . . ?
O1 W1 O11 100.8(6) . . ?
O21 W1 O11 157.8(7) . . ?
O16 W1 O11 88.6(5) . . ?
O13 W1 O11 84.6(6) . . ?
O1 W1 O9 158.0(5) . . ?
O21 W1 O9 96.2(7) . . ?
O16 W1 O9 62.9(6) . . ?
O13 W1 O9 94.3(6) . . ?
O11 W1 O9 64.1(6) . . ?
O1 W1 O8 155.3(6) . . ?
O21 W1 O8 63.3(6) . . ?
O16 W1 O8 96.8(7) . . ?
O13 W1 O8 61.8(6) . . ?
O11 W1 O8 94.7(7) . . ?
O9 W1 O8 46.7(6) . . ?
O2 W2 O22 100.9(6) . . ?
O2 W2 O14 100.4(6) . . ?
O22 W2 O14 89.0(5) . . ?
O2 W2 O19 102.4(6) . . ?
O22 W2 O19 88.2(5) . . ?
O14 W2 O19 157.2(7) . . ?
O2 W2 O21 102.4(7) . . ?
O22 W2 O21 156.7(7) . . ?
O14 W2 O21 86.7(5) . . ?
O19 W2 O21 87.1(5) . . ?
O2 W2 O8 156.8(6) . . ?
O22 W2 O8 94.7(6) . . ?
O14 W2 O8 62.5(6) . . ?
O19 W2 O8 95.2(6) . . ?
O21 W2 O8 63.2(6) . . ?
O2 W2 O10 157.2(6) . 3_354 ?
O22 W2 O10 63.7(6) . 3_354 ?
O14 W2 O10 96.3(6) . 3_354 ?
O19 W2 O10 62.4(6) . 3_354 ?
O21 W2 O10 94.0(7) . 3_354 ?
O8 W2 O10 46.0(6) . 3_354 ?
O3 W3 O13 101.8(6) . . ?
O3 W3 O14 101.6(6) . . ?
O13 W3 O14 87.9(5) . . ?
O3 W3 O15 101.3(6) . . ?
O13 W3 O15 156.9(7) . . ?
O14 W3 O15 86.7(5) . . ?
O3 W3 O17 99.0(6) . . ?
O13 W3 O17 89.3(5) . . ?
O14 W3 O17 159.3(6) . . ?
O15 W3 O17 87.9(5) . . ?
O3 W3 O8 157.5(6) . . ?
O13 W3 O8 63.1(6) . . ?
O14 W3 O8 63.1(6) . . ?
O15 W3 O8 94.6(6) . . ?
O17 W3 O8 97.5(6) . . ?
O3 W3 O7 157.9(6) . . ?
O13 W3 O7 93.7(6) . . ?
O14 W3 O7 94.5(6) . . ?
O15 W3 O7 64.4(5) . . ?
O17 W3 O7 65.2(6) . . ?
O8 W3 O7 44.6(6) . . ?
O4 W4 O18 102.1(6) . . ?
O4 W4 O11 101.0(6) . . ?
O18 W4 O11 87.8(6) . . ?
O4 W4 O20 100.9(6) . . ?
O18 W4 O20 157.0(7) . . ?
O11 W4 O20 89.2(5) . . ?
O4 W4 O22 101.0(6) . 3_354 ?
O18 W4 O22 87.9(5) . 3_354 ?
O11 W4 O22 158.0(7) . 3_354 ?
O20 W4 O22 86.4(6) . 3_354 ?
O4 W4 O9 156.6(6) . . ?
O18 W4 O9 95.9(6) . . ?
O11 W4 O9 64.6(6) . . ?
O20 W4 O9 62.4(6) . . ?
O22 W4 O9 94.4(7) 3_354 . ?
O4 W4 O10 156.8(6) . . ?
O18 W4 O10 62.2(6) . . ?
O11 W4 O10 95.4(7) . . ?
O20 W4 O10 95.5(7) . . ?
O22 W4 O10 63.6(6) 3_354 . ?
O9 W4 O10 46.5(6) . . ?
O5 W5 O12 101.6(6) . . ?
O5 W5 O19 100.9(6) . 3_354 ?
O12 W5 O19 89.2(5) . 3_354 ?
O5 W5 O18 101.4(6) . . ?
O12 W5 O18 156.8(7) . . ?
O19 W5 O18 88.4(4) 3_354 . ?
O5 W5 O17 99.4(6) . . ?
O12 W5 O17 88.4(5) . . ?
O19 W5 O17 159.6(6) 3_354 . ?
O18 W5 O17 86.0(5) . . ?
O5 W5 O10 157.8(6) . . ?
O12 W5 O10 94.8(6) . . ?
O19 W5 O10 64.3(6) 3_354 . ?
O18 W5 O10 63.5(6) . . ?
O17 W5 O10 95.7(6) . . ?
O5 W5 O7 158.9(6) . . ?
O12 W5 O7 64.3(6) . . ?
O19 W5 O7 94.9(6) 3_354 . ?
O18 W5 O7 92.9(6) . . ?
O17 W5 O7 65.9(6) . . ?
O10 W5 O7 43.3(6) . . ?
O6 W6 O15 100.9(6) . . ?
O6 W6 O20 101.7(6) . 3_354 ?
O15 W6 O20 90.3(6) . 3_354 ?
O6 W6 O16 100.9(7) . 3_354 ?
O15 W6 O16 158.2(6) . 3_354 ?
O20 W6 O16 86.7(5) 3_354 3_354 ?
O6 W6 O12 101.4(6) . . ?
O15 W6 O12 87.7(5) . . ?
O20 W6 O12 156.9(7) 3_354 . ?
O16 W6 O12 86.6(6) 3_354 . ?
O6 W6 O9 156.9(6) . 3_354 ?
O15 W6 O9 96.4(6) . 3_354 ?
O20 W6 O9 62.8(6) 3_354 3_354 ?
O16 W6 O9 63.1(7) 3_354 3_354 ?
O12 W6 O9 94.5(6) . 3_354 ?
O6 W6 O7 157.9(6) . . ?
O15 W6 O7 64.6(5) . . ?
O20 W6 O7 95.3(7) 3_354 . ?
O16 W6 O7 94.1(6) 3_354 . ?
O12 W6 O7 63.1(6) . . ?
O9 W6 O7 45.2(5) 3_354 . ?
C1 S1 C2 101.0(8) . . ?
C7 S2 C6 100.6(8) . . ?
C10 S3 C11 99.5(9) . . ?
C16 S4 C15 98.6(10) 4_666 . ?
Si1 O7 O10 57.4(8) . . ?
Si1 O7 W5 124.4(9) . . ?
O10 O7 W5 67.0(8) . . ?
Si1 O7 W3 122.4(9) . . ?
O10 O7 W3 130.6(10) . . ?
W5 O7 W3 93.8(5) . . ?
Si1 O7 W6 121.9(8) . . ?
O10 O7 W6 131.8(10) . . ?
W5 O7 W6 93.5(5) . . ?
W3 O7 W6 92.5(6) . . ?
Si1 O8 W3 123.1(9) . . ?
Si1 O8 W2 121.3(9) . . ?
W3 O8 W2 95.5(6) . . ?
Si1 O8 W1 120.6(8) . . ?
W3 O8 W1 95.1(6) . . ?
W2 O8 W1 94.3(6) . . ?
Si1 O9 W6 122.1(8) . 3_354 ?
Si1 O9 W4 121.0(10) . . ?
W6 O9 W4 95.4(6) 3_354 . ?
Si1 O9 W1 121.2(10) . . ?
W6 O9 W1 95.6(7) 3_354 . ?
W4 O9 W1 94.9(6) . . ?
Si1 O10 O7 55.3(8) . . ?
Si1 O10 W5 124.9(9) . . ?
O7 O10 W5 69.7(7) . . ?
Si1 O10 W4 120.6(9) . . ?
O7 O10 W4 131.0(11) . . ?
W5 O10 W4 95.1(6) . . ?
Si1 O10 W2 120.8(9) . 3_354 ?
O7 O10 W2 133.0(10) . 3_354 ?
W5 O10 W2 94.7(6) . 3_354 ?
W4 O10 W2 93.1(6) . 3_354 ?
W4 O11 W1 135.9(8) . . ?
W5 O12 W6 138.5(8) . . ?
W3 O13 W1 139.6(8) . . ?
W2 O14 W3 138.5(8) . . ?
W6 O15 W3 138.3(7) . . ?
W1 O16 W6 138.3(9) . 3_354 ?
W3 O17 W5 134.7(7) . . ?
W4 O18 W5 138.7(7) . . ?
W5 O19 W2 138.1(8) 3_354 . ?
W6 O20 W4 139.1(9) 3_354 . ?
W1 O21 W2 139.1(9) . . ?
W2 O22 W4 139.3(7) . 3_354 ?
C1 N1 N2 107.2(12) . . ?
C1 N1 Cu1 133.4(10) . . ?
N2 N1 Cu1 118.7(9) . . ?
N3 N2 N1 109.9(11) . . ?
N3 N2 Cu2 123.4(8) . . ?
N1 N2 Cu2 124.4(9) . . ?
N2 N3 N4 105.2(11) . . ?
C1 N4 N3 109.3(12) . . ?
C1 N4 C8 132.0(13) . . ?
N3 N4 C8 118.6(11) . . ?
C7 N5 N6 107.1(11) . . ?
C7 N5 Cu2 130.5(9) . 2_443 ?
N6 N5 Cu2 122.1(9) . 2_443 ?
N7 N6 N5 110.1(12) . . ?
N7 N6 Cu1 124.7(9) . 2_443 ?
N5 N6 Cu1 125.2(9) . 2_443 ?
N6 N7 N8 106.4(10) . . ?
C7 N8 N7 109.3(11) . . ?
C7 N8 C9 130.7(12) . . ?
N7 N8 C9 119.9(11) . . ?
C10 N9 N10 104.5(12) . . ?
C10 N9 Cu1 128.1(9) . 4_566 ?
N10 N9 Cu1 126.3(10) . 4_566 ?
N11 N10 N9 112.6(12) . . ?
N11 N10 Cu2 126.8(10) . . ?
N9 N10 Cu2 120.1(10) . . ?
N10 N11 N12 104.9(12) . . ?
C10 N12 N11 109.4(11) . . ?
C10 N12 C17 131.1(13) . . ?
N11 N12 C17 119.4(13) . . ?
C16 N13 N14 107.1(13) . . ?
N15 N14 N13 109.7(11) . . ?
N15 N14 Cu2 122.9(9) . . ?
N13 N14 Cu2 124.6(9) . . ?
N14 N15 N16 106.0(11) . . ?
N14 N15 Cu1 121.3(9) . 4_566 ?
N16 N15 Cu1 131.9(9) . 4_566 ?
C16 N16 N15 107.8(13) . . ?
C16 N16 C18 131.2(15) . . ?
N15 N16 C18 120.9(13) . . ?
N1 C1 N4 108.4(13) . . ?
N1 C1 S1 126.7(11) . . ?
N4 C1 S1 124.9(12) . . ?
C3 C2 S1 110.8(13) . . ?
C3 C2 H2A 109.5 . . ?
S1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 115.8(14) . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 113.9(14) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 111.4(14) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 S2 115.3(12) . . ?
C5 C6 H6A 108.4 . . ?
S2 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
S2 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
N5 C7 N8 107.0(11) . . ?
N5 C7 S2 127.2(11) . . ?
N8 C7 S2 125.6(11) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N12 C10 N9 108.6(12) . . ?
N12 C10 S3 124.0(12) . . ?
N9 C10 S3 127.4(12) . . ?
C12 C11 S3 114.2(19) . . ?
C12 C11 H11A 108.7 . . ?
S3 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
S3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 121(2) . . ?
C11 C12 H12A 107.0 . . ?
C13 C12 H12A 107.0 . . ?
C11 C12 H12B 107.0 . . ?
C13 C12 H12B 107.0 . . ?
H12A C12 H12B 106.7 . . ?
C12 C13 C14 110.4(17) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 113(2) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 S4 112.7(18) . . ?
C14 C15 H15A 109.1 . . ?
S4 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
S4 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N13 C16 N16 109.4(14) . . ?
N13 C16 S4 128.1(14) . 4_465 ?
N16 C16 S4 122.5(14) . 4_465 ?
N12 C17 H17A 109.5 . . ?
N12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N16 C18 H18A 109.5 . . ?
N16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N9 1.988(13) 4_565 ?
Cu1 N6 2.023(13) 2_453 ?
Cu1 N1 2.037(12) . ?
Cu1 N15 2.040(11) 4_565 ?
Cu2 N10 1.978(12) . ?
Cu2 N5 2.000(11) 2_453 ?
Cu2 N14 2.070(12) . ?
Cu2 N2 2.082(12) . ?
Si1 O7 1.564(16) . ?
Si1 O7 1.564(16) 3_354 ?
Si1 O10 1.604(18) . ?
Si1 O10 1.604(18) 3_354 ?
Si1 O8 1.622(18) 3_354 ?
Si1 O8 1.622(18) . ?
Si1 O9 1.638(16) 3_354 ?
Si1 O9 1.638(16) . ?
W1 O1 1.687(10) . ?
W1 O21 1.875(12) . ?
W1 O16 1.883(12) . ?
W1 O13 1.893(11) . ?
W1 O11 1.924(13) . ?
W1 O9 2.39(2) . ?
W1 O8 2.419(16) . ?
W2 O2 1.660(11) . ?
W2 O22 1.872(11) . ?
W2 O14 1.882(10) . ?
W2 O19 1.897(10) . ?
W2 O21 1.902(11) . ?
W2 O8 2.411(18) . ?
W2 O10 2.436(19) 3_354 ?
W3 O3 1.650(10) . ?
W3 O13 1.873(11) . ?
W3 O14 1.904(11) . ?
W3 O15 1.906(11) . ?
W3 O17 1.911(13) . ?
W3 O8 2.371(17) . ?
W3 O7 2.434(17) . ?
W4 O4 1.690(9) . ?
W4 O18 1.877(11) . ?
W4 O11 1.880(13) . ?
W4 O20 1.884(12) . ?
W4 O22 1.896(12) 3_354 ?
W4 O9 2.393(17) . ?
W4 O10 2.430(16) . ?
W5 O5 1.667(10) . ?
W5 O12 1.877(11) . ?
W5 O19 1.879(11) 3_354 ?
W5 O18 1.898(10) . ?
W5 O17 1.914(12) . ?
W5 O10 2.358(17) . ?
W5 O7 2.402(17) . ?
W6 O6 1.651(10) . ?
W6 O15 1.866(12) . ?
W6 O20 1.880(12) 3_354 ?
W6 O16 1.897(12) 3_354 ?
W6 O12 1.900(11) . ?
W6 O9 2.375(16) 3_354 ?
W6 O7 2.445(15) . ?
S1 C1 1.736(15) . ?
S1 C2 1.803(18) . ?
S2 C7 1.729(14) . ?
S2 C6 1.83(2) . ?
S3 C10 1.745(15) . ?
S3 C11 1.85(2) . ?
S4 C16 1.733(18) 4_666 ?
S4 C15 1.84(2) . ?
O7 O10 1.76(2) . ?
O9 W6 2.375(16) 3_354 ?
O10 W2 2.436(18) 3_354 ?
O16 W6 1.897(12) 3_354 ?
O19 W5 1.879(11) 3_354 ?
O20 W6 1.880(12) 3_354 ?
O22 W4 1.896(12) 3_354 ?
N1 C1 1.305(18) . ?
N1 N2 1.359(14) . ?
N2 N3 1.317(16) . ?
N3 N4 1.359(16) . ?
N4 C1 1.329(16) . ?
N4 C8 1.441(19) . ?
N5 C7 1.318(18) . ?
N5 N6 1.358(14) . ?
N5 Cu2 2.000(11) 2_443 ?
N6 N7 1.288(16) . ?
N6 Cu1 2.023(13) 2_443 ?
N7 N8 1.347(15) . ?
N8 C7 1.338(16) . ?
N8 C9 1.433(17) . ?
N9 C10 1.324(18) . ?
N9 N10 1.358(15) . ?
N9 Cu1 1.988(13) 4_566 ?
N10 N11 1.280(16) . ?
N11 N12 1.350(15) . ?
N12 C10 1.324(18) . ?
N12 C17 1.498(18) . ?
N13 C16 1.29(2) . ?
N13 N14 1.337(16) . ?
N14 N15 1.314(15) . ?
N15 N16 1.345(16) . ?
N15 Cu1 2.040(11) 4_566 ?
N16 C16 1.329(19) . ?
N16 C18 1.448(19) . ?
C2 C3 1.48(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.55(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.56(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.50(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.31(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.51(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.65(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.43(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 S4 1.733(18) 4_465 ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
