#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210419.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_7210419
loop_
_publ_author_name
'Shi, Zhen-yu'
'Zhang, Zhe-yu'
'Peng, Jun'
'Yu, Xia'
'Wang, Xiang'
_publ_section_title
;
 Assembly of copper--tetrazole frameworks with role-changeable Keggin
 clusters: syntheses, structures, solvent-dependent luminescence and
 electrochemistry properties
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7199
_journal_paper_doi               10.1039/c3ce41008k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H16 Cu2 N12 O23 Si0.5 W6'
_chemical_formula_weight         2036.67
_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
_cell_angle_alpha                107.3310(10)
_cell_angle_beta                 107.3970(10)
_cell_angle_gamma                94.7170(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5240(11)
_cell_length_b                   12.8780(13)
_cell_length_c                   14.4980(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1925.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12778
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    19.048
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.375
_refine_diff_density_min         -3.500
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                6773
_reflns_number_total             9149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41008k.txt
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C20 H16 Cu2 N12 O23 Si0.50 W6'
_cod_database_code               7210419
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
W1 W 0.41825(4) 0.49045(4) 0.21350(4) 0.02561(12) Uani 1 1 d .
W2 W 0.68841(4) 0.40162(5) 0.18241(4) 0.03620(14) Uani 1 1 d .
W3 W 0.23301(4) 0.59731(4) 0.03437(4) 0.02688(12) Uani 1 1 d .
W4 W 0.23777(4) 0.31104(4) -0.03649(4) 0.02643(12) Uani 1 1 d .
W5 W 0.67413(4) 0.68590(4) 0.24856(4) 0.03379(14) Uani 1 1 d .
W6 W 0.49148(5) 0.78551(4) 0.06278(4) 0.03221(13) Uani 1 1 d .
Cu1 Cu 0.85311(11) 0.41549(12) 0.45243(11) 0.0297(3) Uani 1 1 d .
Si1 Si 0.5000 0.5000 0.0000 0.0116(7) Uani 1 2 d S
C1 C 1.1129(9) 0.2647(9) 0.3720(9) 0.024(2) Uani 1 1 d .
C2 C 1.1430(9) 0.1824(9) 0.2925(9) 0.026(2) Uani 1 1 d .
C3 C 1.0873(10) 0.0713(9) 0.2555(9) 0.032(3) Uani 1 1 d .
H3 H 1.0407 0.0453 0.2892 0.038 Uiso 1 1 calc R
C4 C 1.1008(10) -0.0006(9) 0.1688(10) 0.033(3) Uani 1 1 d .
H4 H 1.0607 -0.0742 0.1430 0.039 Uiso 1 1 calc R
C5 C 1.1739(10) 0.0361(9) 0.1197(8) 0.024(2) Uani 1 1 d .
C6 C 1.2376(10) 0.1431(9) 0.1599(9) 0.027(2) Uani 1 1 d .
H6 H 1.2911 0.1668 0.1302 0.032 Uiso 1 1 calc R
C7 C 1.2212(10) 0.2150(9) 0.2447(8) 0.027(2) Uani 1 1 d .
H7 H 1.2638 0.2878 0.2712 0.032 Uiso 1 1 calc R
C8 C 1.1040(12) -0.1414(10) -0.0312(10) 0.041(3) Uani 1 1 d .
H8 H 1.0492 -0.1806 -0.0121 0.049 Uiso 1 1 calc R
C9 C 1.2406(12) -0.0124(11) -0.0320(11) 0.044(3) Uani 1 1 d .
H9 H 1.2945 0.0542 -0.0126 0.053 Uiso 1 1 calc R
C10 C 1.1288(13) -0.1744(11) -0.1204(10) 0.048(4) Uani 1 1 d .
H10 H 1.0924 -0.2408 -0.1743 0.057 Uiso 1 1 calc R
C11 C 0.5322(9) 0.2432(9) 0.4334(8) 0.025(2) Uani 1 1 d .
C12 C 0.4535(9) 0.1400(9) 0.4191(9) 0.026(2) Uani 1 1 d .
C13 C 0.3839(11) 0.1336(11) 0.4793(10) 0.040(3) Uani 1 1 d .
H13 H 0.3851 0.1979 0.5306 0.048 Uiso 1 1 calc R
C14 C 0.3125(12) 0.0370(10) 0.4677(10) 0.041(3) Uani 1 1 d .
H14 H 0.2690 0.0344 0.5120 0.050 Uiso 1 1 calc R
C15 C 0.3075(10) -0.0559(10) 0.3881(10) 0.036(3) Uani 1 1 d .
C16 C 0.3769(12) -0.0531(10) 0.3244(10) 0.040(3) Uani 1 1 d .
H16 H 0.3733 -0.1173 0.2719 0.048 Uiso 1 1 calc R
C17 C 0.4511(11) 0.0449(10) 0.3392(9) 0.038(3) Uani 1 1 d .
H17 H 0.4980 0.0476 0.2975 0.045 Uiso 1 1 calc R
C18 C 0.1165(14) -0.1702(12) 0.3816(17) 0.082(7) Uani 1 1 d .
H18 H 0.0805 -0.1132 0.4114 0.098 Uiso 1 1 calc R
C19 C 0.2490(17) -0.2610(12) 0.3279(12) 0.065(5) Uani 1 1 d .
H19 H 0.3212 -0.2774 0.3155 0.078 Uiso 1 1 calc R
C20 C 0.0688(16) -0.2796(16) 0.3446(17) 0.081(6) Uani 1 1 d .
H20 H -0.0073 -0.3115 0.3433 0.097 Uiso 1 1 calc R
O1 O 0.3602(11) 0.2173(11) -0.0346(8) 0.081(4) Uani 1 1 d .
O1W O 0.0716(8) -0.5613(9) 0.1972(9) 0.075(4) Uani 1 1 d .
O2 O 0.3129(10) 0.3651(7) 0.1094(7) 0.061(3) Uani 1 1 d .
O2W O 0.7687(11) 0.1063(9) 0.3062(10) 0.080(4) Uani 1 1 d .
O3 O 0.3730(9) 0.4864(7) 0.3132(6) 0.046(2) Uani 1 1 d .
O3W O -0.0937(17) -0.0154(19) 0.394(2) 0.196(10) Uani 1 1 d .
O4 O 0.7627(8) 0.7724(8) 0.3653(7) 0.052(3) Uani 1 1 d .
O5 O 0.4892(11) 0.9202(7) 0.0933(8) 0.062(3) Uani 1 1 d .
O6 O 0.1068(8) 0.6412(8) 0.0506(8) 0.058(3) Uani 1 1 d .
O7 O 0.5504(12) 0.5132(11) 0.1231(10) 0.019(3) Uani 0.50 1 d P
O8 O 0.4209(12) 0.3773(11) -0.0615(11) 0.022(3) Uani 0.50 1 d P
O9 O 0.3875(11) 0.4811(10) 0.0371(10) 0.017(3) Uani 0.50 1 d P
O10 O 0.4115(12) 0.5875(10) -0.0140(11) 0.020(3) Uani 0.50 1 d P
O11 O 0.7773(10) 0.7088(11) 0.1723(8) 0.082(4) Uani 1 1 d .
O12 O 0.1178(8) 0.2194(8) -0.0485(8) 0.058(3) Uani 1 1 d .
O13 O 0.1754(11) 0.4410(8) -0.0251(7) 0.071(4) Uani 1 1 d .
O14 O 0.3072(11) 0.5774(8) 0.1618(7) 0.069(4) Uani 1 1 d .
O15 O 0.7812(8) 0.3587(8) 0.2715(7) 0.048(2) Uani 1 1 d .
O16 O 0.3467(10) 0.7297(9) 0.0834(7) 0.074(4) Uani 1 1 d .
O17 O 0.5762(10) 0.7772(11) 0.1944(9) 0.078(4) Uani 1 1 d .
O18 O 0.5378(8) 0.6243(7) 0.2747(12) 0.086(5) Uani 1 1 d .
O19 O 0.2080(9) 0.5912(9) -0.1043(6) 0.069(4) Uani 1 1 d .
O20 O 0.7393(8) 0.5555(8) 0.2466(12) 0.092(5) Uani 1 1 d .
O21 O 0.5491(8) 0.4112(8) 0.2251(12) 0.095(5) Uani 1 1 d .
O22 O 0.5941(10) 0.2677(10) 0.0783(7) 0.077(4) Uani 1 1 d .
N1 N 1.0042(7) 0.3555(7) 0.4479(7) 0.028(2) Uani 1 1 d .
N2 N 1.0015(7) 0.2600(8) 0.3788(8) 0.030(2) Uani 1 1 d .
H2 H 0.9395 0.2061 0.3453 0.036 Uiso 1 1 calc R
N3 N 0.8833(7) 0.5809(8) 0.5168(7) 0.029(2) Uani 1 1 d .
N5 N 1.1759(8) -0.0386(7) 0.0247(7) 0.029(2) Uani 1 1 d .
N6 N 1.2163(11) -0.0938(9) -0.1174(9) 0.047(3) Uani 1 1 d .
N7 N 0.5057(7) 0.3468(7) 0.4620(7) 0.023(2) Uani 1 1 d .
N8 N 0.6058(7) 0.4148(8) 0.4708(7) 0.026(2) Uani 1 1 d .
N9 N 0.6888(7) 0.3552(7) 0.4493(7) 0.027(2) Uani 1 1 d .
N10 N 0.6428(8) 0.2480(8) 0.4249(8) 0.031(2) Uani 1 1 d .
H11 H 0.6785 0.1930 0.4070 0.038 Uiso 1 1 calc R
N11 N 0.2275(10) -0.1593(9) 0.3669(9) 0.042(3) Uani 1 1 d .
N12 N 0.1499(14) -0.3347(11) 0.3099(11) 0.067(4) Uani 1 1 d .
Cu2 Cu 0.63635(11) 0.58409(11) 0.52706(12) 0.0316(3) Uani 1 1 d .
N4 N 1.1856(7) 0.3617(7) 0.4356(7) 0.025(2) 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'
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'
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'
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
O3 W1 O2 100.5(5) . .
O3 W1 O21 102.9(6) . .
O2 W1 O21 89.6(5) . .
O3 W1 O14 98.8(5) . .
O2 W1 O14 88.2(4) . .
O21 W1 O14 158.2(6) . .
O3 W1 O18 101.3(5) . .
O2 W1 O18 157.9(6) . .
O21 W1 O18 88.6(4) . .
O14 W1 O18 85.4(4) . .
O3 W1 O7 159.2(5) . .
O2 W1 O7 95.2(5) . .
O21 W1 O7 63.4(5) . .
O14 W1 O7 95.2(5) . .
O18 W1 O7 64.4(5) . .
O3 W1 O9 155.4(4) . .
O2 W1 O9 63.2(4) . .
O21 W1 O9 95.7(6) . .
O14 W1 O9 64.1(4) . .
O18 W1 O9 95.0(5) . .
O7 W1 O9 45.4(4) . .
O15 W2 O20 100.0(6) . .
O15 W2 O21 100.8(5) . .
O20 W2 O21 88.8(4) . .
O15 W2 O19 99.3(5) . 2_665
O20 W2 O19 87.8(5) . 2_665
O21 W2 O19 159.9(6) . 2_665
O15 W2 O22 103.4(5) . .
O20 W2 O22 156.6(6) . .
O21 W2 O22 86.3(5) . .
O19 W2 O22 89.0(4) 2_665 .
O15 W2 O7 155.1(5) . .
O20 W2 O7 63.2(5) . .
O21 W2 O7 62.7(5) . .
O19 W2 O7 98.3(5) 2_665 .
O22 W2 O7 94.4(5) . .
O15 W2 O10 157.8(4) . 2_665
O20 W2 O10 94.3(6) . 2_665
O21 W2 O10 96.4(5) . 2_665
O19 W2 O10 64.1(4) 2_665 2_665
O22 W2 O10 63.6(5) . 2_665
O7 W2 O10 47.1(4) . 2_665
O6 W3 O16 102.2(5) . .
O6 W3 O14 100.5(5) . .
O16 W3 O14 88.1(4) . .
O6 W3 O13 101.4(5) . .
O16 W3 O13 156.4(6) . .
O14 W3 O13 88.2(4) . .
O6 W3 O19 101.0(5) . .
O16 W3 O19 90.1(4) . .
O14 W3 O19 158.3(5) . .
O13 W3 O19 84.8(5) . .
O6 W3 O10 159.0(5) . .
O16 W3 O10 64.1(5) . .
O14 W3 O10 95.1(5) . .
O13 W3 O10 93.0(5) . .
O19 W3 O10 64.9(5) . .
O6 W3 O9 157.3(5) . .
O16 W3 O9 94.8(5) . .
O14 W3 O9 64.7(5) . .
O13 W3 O9 62.7(5) . .
O19 W3 O9 94.0(5) . .
O10 W3 O9 43.7(4) . .
O12 W4 O13 103.3(5) . .
O12 W4 O11 102.8(6) . 2_665
O13 W4 O11 90.7(5) . 2_665
O12 W4 O2 99.5(5) . .
O13 W4 O2 87.8(4) . .
O11 W4 O2 157.4(5) 2_665 .
O12 W4 O1 98.9(5) . .
O13 W4 O1 157.6(6) . .
O11 W4 O1 87.6(4) 2_665 .
O2 W4 O1 85.3(4) . .
O12 W4 O8 157.7(5) . .
O13 W4 O8 95.6(5) . .
O11 W4 O8 64.8(5) 2_665 .
O2 W4 O8 92.9(5) . .
O1 W4 O8 63.5(5) . .
O12 W4 O9 157.4(5) . .
O13 W4 O9 63.5(5) . .
O11 W4 O9 95.8(5) 2_665 .
O2 W4 O9 63.5(5) . .
O1 W4 O9 94.4(5) . .
O8 W4 O9 44.2(4) . .
O4 W5 O17 102.7(5) . .
O4 W5 O18 102.4(5) . .
O17 W5 O18 89.0(5) . .
O4 W5 O20 100.8(6) . .
O17 W5 O20 156.3(6) . .
O18 W5 O20 89.0(4) . .
O4 W5 O11 99.2(5) . .
O17 W5 O11 87.6(4) . .
O18 W5 O11 158.4(6) . .
O20 W5 O11 85.5(5) . .
O4 W5 O7 156.2(5) . .
O17 W5 O7 96.1(5) . .
O18 W5 O7 63.1(5) . .
O20 W5 O7 62.2(5) . .
O11 W5 O7 96.1(5) . .
O4 W5 O8 156.5(5) . 2_665
O17 W5 O8 63.8(5) . 2_665
O18 W5 O8 96.7(5) . 2_665
O20 W5 O8 93.0(6) . 2_665
O11 W5 O8 62.8(5) . 2_665
O7 W5 O8 47.0(4) . 2_665
O5 W6 O22 102.4(5) . 2_665
O5 W6 O1 100.1(5) . 2_665
O22 W6 O1 88.6(5) 2_665 2_665
O5 W6 O16 102.3(5) . .
O22 W6 O16 89.0(4) 2_665 .
O1 W6 O16 157.5(6) 2_665 .
O5 W6 O17 100.8(5) . .
O22 W6 O17 156.7(5) 2_665 .
O1 W6 O17 89.0(4) 2_665 .
O16 W6 O17 84.5(5) . .
O5 W6 O8 157.0(5) . 2_665
O22 W6 O8 93.9(5) 2_665 2_665
O1 W6 O8 63.8(5) 2_665 2_665
O16 W6 O8 94.1(5) . 2_665
O17 W6 O8 64.4(5) . 2_665
O5 W6 O10 157.9(5) . .
O22 W6 O10 63.8(5) 2_665 .
O1 W6 O10 96.8(5) 2_665 .
O16 W6 O10 62.3(5) . .
O17 W6 O10 93.6(5) . .
O8 W6 O10 45.1(4) 2_665 .
N9 Cu1 N1 134.9(4) . .
N9 Cu1 N3 108.0(4) . .
N1 Cu1 N3 113.9(3) . .
N9 Cu1 O15 90.3(4) . .
N1 Cu1 O15 89.1(3) . .
N3 Cu1 O15 111.8(4) . .
O9 Si1 O9 180.000(1) . 2_665
O9 Si1 O10 68.3(7) . .
O9 Si1 O10 111.7(7) 2_665 .
O9 Si1 O10 111.7(7) . 2_665
O9 Si1 O10 68.3(7) 2_665 2_665
O10 Si1 O10 180.0(11) . 2_665
O9 Si1 O8 69.3(7) . .
O9 Si1 O8 110.7(7) 2_665 .
O10 Si1 O8 109.2(7) . .
O10 Si1 O8 70.8(7) 2_665 .
O9 Si1 O8 110.7(7) . 2_665
O9 Si1 O8 69.3(7) 2_665 2_665
O10 Si1 O8 70.8(7) . 2_665
O10 Si1 O8 109.2(7) 2_665 2_665
O8 Si1 O8 180.0(15) . 2_665
O9 Si1 O7 110.2(7) . 2_665
O9 Si1 O7 69.8(7) 2_665 2_665
O10 Si1 O7 72.1(7) . 2_665
O10 Si1 O7 107.9(7) 2_665 2_665
O8 Si1 O7 73.0(7) . 2_665
O8 Si1 O7 107.0(7) 2_665 2_665
O9 Si1 O7 69.8(7) . .
O9 Si1 O7 110.2(7) 2_665 .
O10 Si1 O7 107.9(7) . .
O10 Si1 O7 72.1(7) 2_665 .
O8 Si1 O7 107.0(7) . .
O8 Si1 O7 73.0(7) 2_665 .
O7 Si1 O7 180.0(9) 2_665 .
N2 C1 N4 110.4(9) . .
N2 C1 C2 123.0(10) . .
N4 C1 C2 125.8(9) . .
C3 C2 C7 117.4(10) . .
C3 C2 C1 121.8(10) . .
C7 C2 C1 120.5(10) . .
C4 C3 C2 120.3(10) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.5(10) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 120.0(10) . .
C6 C5 N5 121.4(10) . .
C4 C5 N5 118.5(10) . .
C5 C6 C7 119.1(10) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 122.3(10) . .
C6 C7 H7 118.8 . .
C2 C7 H7 118.8 . .
C10 C8 N5 106.0(12) . .
C10 C8 H8 127.0 . .
N5 C8 H8 127.0 . .
N6 C9 N5 110.1(12) . .
N6 C9 H9 125.0 . .
N5 C9 H9 125.0 . .
C8 C10 N6 108.6(11) . .
C8 C10 H10 125.7 . .
N6 C10 H10 125.7 . .
N10 C11 N7 110.4(9) . .
N10 C11 C12 123.6(10) . .
N7 C11 C12 125.9(9) . .
C13 C12 C17 119.7(11) . .
C13 C12 C11 123.0(10) . .
C17 C12 C11 117.3(10) . .
C12 C13 C14 123.2(12) . .
C12 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C15 117.4(12) . .
C13 C14 H14 121.3 . .
C15 C14 H14 121.3 . .
C14 C15 C16 121.3(11) . .
C14 C15 N11 120.5(12) . .
C16 C15 N11 118.1(11) . .
C17 C16 C15 120.3(11) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C12 118.1(11) . .
C16 C17 H17 120.9 . .
C12 C17 H17 120.9 . .
C20 C18 N11 106.7(15) . .
C20 C18 H18 126.6 . .
N11 C18 H18 126.6 . .
N12 C19 N11 108.6(16) . .
N12 C19 H19 125.7 . .
N11 C19 H19 125.7 . .
N12 C20 C18 108.4(15) . .
N12 C20 H20 125.8 . .
C18 C20 H20 125.8 . .
W6 O1 W4 136.7(7) 2_665 .
W1 O2 W4 139.2(6) . .
Si1 O7 W1 123.1(7) . .
Si1 O7 W2 120.4(7) . .
W1 O7 W2 96.3(5) . .
Si1 O7 W5 119.7(6) . .
W1 O7 W5 95.8(5) . .
W2 O7 W5 95.1(5) . .
Si1 O8 O9 54.6(6) . .
Si1 O8 W4 123.3(7) . .
O9 O8 W4 68.7(6) . .
Si1 O8 W6 122.9(7) . 2_665
O9 O8 W6 132.6(8) . 2_665
W4 O8 W6 95.4(5) . 2_665
Si1 O8 W5 120.3(7) . 2_665
O9 O8 W5 130.5(8) . 2_665
W4 O8 W5 93.8(5) . 2_665
W6 O8 W5 93.5(5) 2_665 2_665
Si1 O9 O10 56.5(6) . .
Si1 O9 O8 56.1(6) . .
O10 O9 O8 93.3(9) . .
Si1 O9 W4 123.1(7) . .
O10 O9 W4 130.5(8) . .
O8 O9 W4 67.0(6) . .
Si1 O9 W3 123.1(7) . .
O10 O9 W3 66.6(6) . .
O8 O9 W3 133.6(8) . .
W4 O9 W3 94.0(4) . .
Si1 O9 W1 121.6(7) . .
O10 O9 W1 130.6(8) . .
O8 O9 W1 128.2(8) . .
W4 O9 W1 93.7(5) . .
W3 O9 W1 93.4(4) . .
Si1 O10 O9 55.1(6) . .
Si1 O10 W3 124.9(7) . .
O9 O10 W3 69.7(6) . .
Si1 O10 W2 120.5(7) . 2_665
O9 O10 W2 130.3(8) . 2_665
W3 O10 W2 94.9(5) . 2_665
Si1 O10 W6 121.2(7) . .
O9 O10 W6 133.6(9) . .
W3 O10 W6 94.5(4) . .
W2 O10 W6 93.2(5) 2_665 .
W4 O11 W5 138.4(7) 2_665 .
W4 O13 W3 139.3(7) . .
W3 O14 W1 137.3(6) . .
W2 O15 Cu1 135.8(5) . .
W3 O16 W6 138.3(7) . .
W5 O17 W6 137.9(6) . .
W5 O18 W1 136.5(7) . .
W2 O19 W3 135.5(6) 2_665 .
W2 O20 W5 139.0(7) . .
W1 O21 W2 137.3(7) . .
W6 O22 W2 139.1(6) 2_665 .
N2 N1 N3 109.8(8) . 2_766
N2 N1 Cu1 122.4(7) . .
N3 N1 Cu1 123.3(7) 2_766 .
C1 N2 N1 106.0(9) . .
C1 N2 H2 127.0 . .
N1 N2 H2 127.0 . .
N4 N3 N1 107.1(8) 2_766 2_766
N4 N3 Cu1 125.9(7) 2_766 .
N1 N3 Cu1 122.8(6) 2_766 .
C9 N5 C8 107.5(10) . .
C9 N5 C5 124.5(10) . .
C8 N5 C5 127.6(10) . .
C9 N6 C10 107.7(12) . .
N8 N7 C11 105.0(8) . .
N8 N7 Cu2 115.5(6) . 2_666
C11 N7 Cu2 138.7(7) . 2_666
N9 N8 N7 109.0(8) . .
N9 N8 Cu2 124.9(6) . .
N7 N8 Cu2 125.7(6) . .
N8 N9 N10 109.1(8) . .
N8 N9 Cu1 125.2(7) . .
N10 N9 Cu1 125.7(6) . .
C11 N10 N9 106.5(9) . .
C11 N10 H11 126.8 . .
N9 N10 H11 126.8 . .
C19 N11 C18 107.9(12) . .
C19 N11 C15 126.0(12) . .
C18 N11 C15 126.1(11) . .
C19 N12 C20 108.0(14) . .
N7 Cu2 N4 135.1(4) 2_666 2_766
N7 Cu2 N8 117.2(3) 2_666 .
N4 Cu2 N8 107.6(3) 2_766 .
N3 N4 C1 106.7(8) 2_766 .
N3 N4 Cu2 121.7(7) 2_766 2_766
C1 N4 Cu2 131.3(7) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O3 1.690(8) .
W1 O2 1.867(9) .
W1 O21 1.883(9) .
W1 O14 1.902(10) .
W1 O18 1.903(9) .
W1 O7 2.339(12) .
W1 O9 2.439(14) .
W2 O15 1.677(9) .
W2 O20 1.876(10) .
W2 O21 1.886(10) .
W2 O19 1.888(9) 2_665
W2 O22 1.896(10) .
W2 O7 2.372(14) .
W2 O10 2.420(15) 2_665
W3 O6 1.658(8) .
W3 O16 1.865(9) .
W3 O14 1.893(9) .
W3 O13 1.908(9) .
W3 O19 1.920(9) .
W3 O10 2.365(13) .
W3 O9 2.418(12) .
W4 O12 1.673(8) .
W4 O13 1.857(10) .
W4 O11 1.860(10) 2_665
W4 O2 1.907(9) .
W4 O1 1.930(10) .
W4 O8 2.379(13) .
W4 O9 2.408(13) .
W5 O4 1.675(8) .
W5 O17 1.874(10) .
W5 O18 1.890(10) .
W5 O20 1.891(10) .
W5 O11 1.910(11) .
W5 O7 2.410(12) .
W5 O8 2.446(14) 2_665
W6 O5 1.662(8) .
W6 O22 1.864(10) 2_665
W6 O1 1.873(10) 2_665
W6 O16 1.903(9) .
W6 O17 1.905(10) .
W6 O8 2.399(13) 2_665
W6 O10 2.429(13) .
Cu1 N9 1.969(8) .
Cu1 N1 1.972(8) .
Cu1 N3 2.007(10) .
Cu1 O15 2.358(9) .
Si1 O9 1.572(12) .
Si1 O9 1.572(12) 2_665
Si1 O10 1.598(13) .
Si1 O10 1.598(13) 2_665
Si1 O8 1.599(13) .
Si1 O8 1.599(13) 2_665
Si1 O7 1.654(13) 2_665
Si1 O7 1.654(13) .
C1 N2 1.315(12) .
C1 N4 1.340(13) .
C1 C2 1.463(14) .
C2 C3 1.390(14) .
C2 C7 1.398(14) .
C3 C4 1.382(16) .
C3 H3 0.9300 .
C4 C5 1.390(15) .
C4 H4 0.9300 .
C5 C6 1.370(14) .
C5 N5 1.434(13) .
C6 C7 1.376(15) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.359(18) .
C8 N5 1.369(14) .
C8 H8 0.9300 .
C9 N6 1.296(16) .
C9 N5 1.355(15) .
C9 H9 0.9300 .
C10 N6 1.368(18) .
C10 H10 0.9300 .
C11 N10 1.314(12) .
C11 N7 1.363(13) .
C11 C12 1.469(15) .
C12 C13 1.363(15) .
C12 C17 1.405(15) .
C13 C14 1.370(17) .
C13 H13 0.9300 .
C14 C15 1.377(17) .
C14 H14 0.9300 .
C15 C16 1.397(17) .
C15 N11 1.449(15) .
C16 C17 1.386(17) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C20 1.35(2) .
C18 N11 1.362(17) .
C18 H18 0.9300 .
C19 N12 1.330(19) .
C19 N11 1.339(17) .
C19 H19 0.9300 .
C20 N12 1.34(2) .
C20 H20 0.9300 .
O1 W6 1.873(10) 2_665
O8 O9 1.803(19) .
O8 W6 2.399(13) 2_665
O8 W5 2.446(14) 2_665
O9 O10 1.780(19) .
O10 W2 2.420(15) 2_665
O11 W4 1.860(10) 2_665
O19 W2 1.888(9) 2_665
O22 W6 1.864(10) 2_665
N1 N2 1.326(12) .
N1 N3 1.339(11) 2_766
N2 H2 0.8600 .
N3 N4 1.332(11) 2_766
N3 N1 1.339(11) 2_766
N7 N8 1.338(11) .
N7 Cu2 1.952(7) 2_666
N8 N9 1.326(11) .
N8 Cu2 2.046(9) .
N9 N10 1.337(12) .
N10 H11 0.8600 .
Cu2 N7 1.952(7) 2_666
Cu2 N4 1.966(8) 2_766
N4 N3 1.332(11) 2_766
N4 Cu2 1.966(8) 2_766
