#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214668.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_7214668
loop_
_publ_author_name
'Wang, Xiuli'
'Xu, Chuang'
'Lin, Hongyan'
'Liu, Guocheng'
'Yang, Song'
'Gao, Qiang'
'Tian, Aixiang'
_publ_section_title
;
 Tuning the architectures of polyoxometalate-templated complexes by
 changing the spacer lengths of bis-pyridyl-bis-amide ligands (L): from 1D
 chains to 2D networks based on different (CuL)n loops
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5836
_journal_paper_doi               10.1039/c2ce25371b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C54 H86 Cu2 N12 O56 Si W12'
_chemical_formula_weight         4160.72
_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                101.322(2)
_cell_angle_beta                 108.603(2)
_cell_angle_gamma                90.544(2)
_cell_formula_units_Z            1
_cell_length_a                   11.380(2)
_cell_length_b                   13.015(2)
_cell_length_c                   16.866(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2314.4(7)
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11738
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    15.408
_exptl_absorpt_correction_T_max  0.2820
_exptl_absorpt_correction_T_min  0.2393
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0405
_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)+(0.0549P)²+11.7613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                6455
_reflns_number_total             8057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25371b.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7214668
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 -0.5000 0.5000 0.0000 0.0334(5) Uani 1 2 d S . .
Cu2 Cu 1.0000 0.0000 0.5000 0.0797(12) Uani 1 2 d S . .
Si1 Si 0.5000 0.5000 0.5000 0.0203(9) Uani 1 2 d S . .
W1 W 0.48058(5) 0.76941(4) 0.58035(3) 0.02954(14) Uani 1 1 d . . .
W2 W 0.49235(5) 0.68527(4) 0.37178(3) 0.02875(14) Uani 1 1 d . . .
W3 W 0.22214(5) 0.62244(4) 0.41839(3) 0.03408(15) Uani 1 1 d . . .
W4 W 0.23756(5) 0.34985(4) 0.35045(3) 0.03009(14) Uani 1 1 d . . .
W5 W 0.23777(5) 0.45129(4) 0.55938(3) 0.02703(13) Uani 1 1 d . . .
W6 W 0.48955(5) 0.41425(4) 0.28654(3) 0.02522(13) Uani 1 1 d . . .
O1 O 0.4426(14) 0.6112(12) 0.4752(9) 0.022(3) Uani 0.50 1 d PU A .
O2 O 0.3485(13) 0.4831(11) 0.4665(9) 0.018(3) Uani 0.50 1 d P A .
O3 O 0.4537(13) 0.4092(12) 0.4156(9) 0.022(3) Uani 0.50 1 d P . .
O4 O 0.4566(14) 0.4747(11) 0.5754(9) 0.023(3) Uani 0.50 1 d P . .
O5 O 0.5253(16) 0.7479(14) 0.4826(10) 0.020(3) Uani 0.496(16) 1 d PU A 1
O5' O 0.5054(16) 0.8018(14) 0.4722(10) 0.020(3) Uani 0.504(16) 1 d P A 2
O6 O 0.3032(15) 0.7527(14) 0.5112(10) 0.027(3) Uani 0.555(18) 1 d PU A 1
O6' O 0.3303(19) 0.6995(17) 0.5210(13) 0.027(3) Uani 0.445(18) 1 d P A 2
O7 O 0.3075(16) 0.6881(14) 0.3504(10) 0.025(3) Uani 0.534(16) 1 d P A 1
O7' O 0.3323(19) 0.6395(16) 0.3675(12) 0.025(3) Uani 0.466(16) 1 d P A 2
O8 O 0.1513(18) 0.4833(13) 0.3388(11) 0.017(3) Uani 0.474(16) 1 d PU A 1
O8' O 0.2185(16) 0.4963(11) 0.3520(10) 0.017(3) Uani 0.526(16) 1 d P A 2
O9 O 0.4661(9) 0.7128(9) 0.6707(8) 0.069(4) Uani 1 1 d . . .
O10 O 0.2329(19) 0.3650(13) 0.4552(11) 0.026(3) Uani 0.511(18) 1 d PU A 1
O10' O 0.165(2) 0.3502(14) 0.4438(12) 0.026(3) Uani 0.489(18) 1 d P A 2
O11 O 0.6566(9) 0.7541(10) 0.6240(9) 0.078(4) Uani 1 1 d . . .
O12 O 0.3357(9) 0.5437(7) 0.6579(7) 0.063(3) Uani 1 1 d . . .
O13 O 0.6607(10) 0.6598(8) 0.4037(7) 0.069(4) Uani 1 1 d . . .
O14 O 0.1876(12) 0.5618(7) 0.5050(6) 0.061(3) Uani 1 1 d U A .
O15 O 0.447(3) 0.553(2) 0.3008(18) 0.028(4) Uani 0.45(3) 1 d PU A 1
O15' O 0.467(2) 0.5577(17) 0.2739(15) 0.028(4) Uani 0.55(3) 1 d P A 2
O16 O 0.315(2) 0.3642(16) 0.2586(14) 0.029(4) Uani 0.52(2) 1 d P A 1
O16' O 0.342(2) 0.3980(18) 0.2956(15) 0.029(4) Uani 0.48(2) 1 d P A 2
O17 O 0.4729(9) 0.8956(6) 0.6188(6) 0.040(2) Uani 1 1 d . A .
O18 O 0.4869(10) 0.7718(7) 0.3074(6) 0.045(3) Uani 1 1 d . A .
O19 O 0.0940(9) 0.6819(7) 0.3821(6) 0.046(3) Uani 1 1 d . A .
O20 O 0.1082(9) 0.2815(8) 0.2784(6) 0.049(3) Uani 1 1 d . A .
O21 O 0.1137(9) 0.4247(7) 0.5852(7) 0.056(3) Uani 1 1 d . A .
O22 O 0.4894(10) 0.3722(9) 0.1856(6) 0.057(3) Uani 1 1 d . A .
O23 O -0.2753(10) 0.1536(8) 0.0316(7) 0.058(3) Uani 1 1 d . . .
O24 O 0.6327(11) -0.0417(8) 0.1854(8) 0.073(4) Uani 1 1 d . . .
O25 O 0.9847(11) -0.2009(11) 0.1920(8) 0.083(4) Uani 1 1 d . . .
C1 C -0.3179(11) 0.3597(9) 0.0705(7) 0.028(3) Uani 1 1 d . . .
H1 H -0.3728 0.3108 0.0259 0.034 Uiso 1 1 calc R . .
C2 C -0.2700(12) 0.5296(9) 0.1474(7) 0.030(3) Uani 1 1 d . . .
H2 H -0.2908 0.5986 0.1583 0.036 Uiso 1 1 calc R . .
C3 C -0.1574(14) 0.5014(10) 0.2002(8) 0.042(4) Uani 1 1 d . . .
H3A H -0.1020 0.5512 0.2437 0.050 Uiso 1 1 calc R . .
C4 C -0.1323(13) 0.3984(11) 0.1853(9) 0.042(3) Uani 1 1 d . . .
H4A H -0.0597 0.3767 0.2199 0.050 Uiso 1 1 calc R . .
C5 C -0.2139(12) 0.3263(10) 0.1193(7) 0.032(3) Uani 1 1 d . . .
C6 C -0.1975(12) 0.2090(10) 0.0949(8) 0.034(3) Uani 1 1 d . . .
C7 C -0.0709(14) 0.0585(11) 0.1278(10) 0.052(4) Uani 1 1 d . . .
H7A H -0.1034 0.0200 0.1610 0.063 Uiso 1 1 calc R . .
H7B H -0.1093 0.0264 0.0677 0.063 Uiso 1 1 calc R . .
C8 C 0.0639(15) 0.0543(13) 0.1522(11) 0.058(4) Uani 1 1 d . . .
H8A H 0.0985 0.0831 0.2131 0.070 Uiso 1 1 calc R . .
H8B H 0.0810 -0.0192 0.1432 0.070 Uiso 1 1 calc R . .
C9 C 0.1320(18) 0.1074(14) 0.1097(12) 0.074(6) Uani 1 1 d . . .
H9A H 0.1315 0.1829 0.1275 0.089 Uiso 1 1 calc R . .
H9B H 0.0914 0.0882 0.0482 0.089 Uiso 1 1 calc R . .
C10 C 0.273(2) 0.0751(16) 0.1331(13) 0.084(6) Uani 1 1 d . . .
H10A H 0.3161 0.0976 0.1941 0.101 Uiso 1 1 calc R . .
H10B H 0.2746 -0.0006 0.1174 0.101 Uiso 1 1 calc R . .
C11 C 0.3323(19) 0.1262(16) 0.0860(12) 0.084(6) Uani 1 1 d . . .
H11A H 0.3406 0.2015 0.1082 0.101 Uiso 1 1 calc R . .
H11B H 0.2800 0.1130 0.0264 0.101 Uiso 1 1 calc R . .
C12 C 0.4601(14) 0.0882(12) 0.0915(10) 0.053(4) Uani 1 1 d . . .
H12A H 0.4513 0.0122 0.0741 0.063 Uiso 1 1 calc R . .
H12B H 0.4881 0.1153 0.0504 0.063 Uiso 1 1 calc R . .
C13 C 0.6360(13) 0.0571(11) 0.2134(11) 0.047(4) Uani 1 1 d . . .
C14 C 0.7397(12) 0.1098(11) 0.2894(9) 0.039(3) Uani 1 1 d . . .
C15 C 0.7838(12) 0.2136(10) 0.3069(9) 0.036(3) Uani 1 1 d . . .
H15 H 0.7427 0.2578 0.2716 0.043 Uiso 1 1 calc R . .
C16 C 0.8881(15) 0.2527(14) 0.3761(11) 0.059(5) Uani 1 1 d . . .
H16 H 0.9170 0.3230 0.3883 0.071 Uiso 1 1 calc R . .
C17 C 0.9484(15) 0.1859(15) 0.4267(11) 0.061(5) Uani 1 1 d . . .
H17 H 1.0223 0.2102 0.4709 0.073 Uiso 1 1 calc R . .
C18 C 0.8031(13) 0.0475(12) 0.3447(10) 0.046(4) Uani 1 1 d . . .
H18 H 0.7764 -0.0231 0.3344 0.056 Uiso 1 1 calc R . .
C19 C 1.0799(14) -0.0901(11) 0.3547(9) 0.045(4) Uani 1 1 d . . .
H19 H 0.9972 -0.1169 0.3319 0.053 Uiso 1 1 calc R . .
C20 C 1.2395(14) 0.0091(12) 0.4689(10) 0.048(4) Uani 1 1 d . . .
H20 H 1.2678 0.0503 0.5240 0.057 Uiso 1 1 calc R . .
C21 C 1.3191(13) -0.0107(12) 0.4224(10) 0.045(4) Uani 1 1 d . . .
H21 H 1.4016 0.0167 0.4460 0.054 Uiso 1 1 calc R . .
C22 C 1.2774(14) -0.0702(11) 0.3420(9) 0.044(4) Uani 1 1 d . . .
H22 H 1.3317 -0.0834 0.3107 0.052 Uiso 1 1 calc R . .
C23 C 1.1538(13) -0.1122(9) 0.3055(9) 0.036(3) Uani 1 1 d U . .
C24 C 1.0942(16) -0.1831(13) 0.2208(11) 0.054(4) Uani 1 1 d . . .
C25 C 1.129(2) -0.3075(16) 0.0970(11) 0.079(6) Uani 1 1 d . . .
H25A H 1.0543 -0.2840 0.0603 0.094 Uiso 1 1 calc R . .
H25B H 1.1920 -0.3096 0.0695 0.094 Uiso 1 1 calc R . .
C26 C 1.103(3) -0.4105(19) 0.1080(15) 0.130(11) Uani 1 1 d . . .
H26A H 1.0379 -0.4069 0.1343 0.157 Uiso 1 1 calc R . .
H26B H 1.1766 -0.4304 0.1479 0.157 Uiso 1 1 calc R . .
C27 C 1.061(2) -0.499(3) 0.0262(17) 0.157(15) Uani 1 1 d . . .
H27A H 1.1150 -0.4922 -0.0071 0.189 Uiso 1 1 calc R . .
H27B H 1.0732 -0.5660 0.0434 0.189 Uiso 1 1 calc R . .
N1 N -0.3475(10) 0.4607(8) 0.0826(6) 0.032(2) Uani 1 1 d . . .
N2 N 0.9040(12) 0.0886(15) 0.4140(8) 0.065(4) Uani 1 1 d . . .
N3 N -0.1000(10) 0.1704(8) 0.1439(7) 0.036(3) Uani 1 1 d . . .
H3 H -0.0507 0.2127 0.1881 0.043 Uiso 1 1 d R . .
N4 N 0.5558(11) 0.1166(9) 0.1737(7) 0.041(3) Uani 1 1 d . . .
H4 H 0.5604 0.1809 0.2002 0.050 Uiso 1 1 d R . .
N5 N 1.1198(11) -0.0313(11) 0.4348(8) 0.048(3) Uani 1 1 d . . .
N6 N 1.1738(14) -0.2313(11) 0.1820(9) 0.069(4) Uani 1 1 d . . .
H6 H 1.2525 -0.2180 0.2075 0.083 Uiso 1 1 d R . .
O1W O -0.6010(9) 0.3750(8) 0.0109(6) 0.049(3) Uani 1 1 d . . .
O2W O -0.5432(11) 0.6078(8) 0.1148(6) 0.055(3) Uani 1 1 d . . .
O3W O 1.1462(12) 0.1908(8) 0.6139(9) 0.074(4) Uani 1 1 d . . .
O4W O 0.4151(11) 0.8146(7) 0.1291(7) 0.066(3) Uani 1 1 d . . .
O5W O 0.7307(11) 0.7813(8) 0.1154(8) 0.070(3) 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'
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
N1 Cu1 N1 179.997(1) . 2_465
N1 Cu1 O1W 90.2(4) . .
N1 Cu1 O1W 89.8(4) 2_465 .
N1 Cu1 O1W 89.8(4) . 2_465
N1 Cu1 O1W 90.2(4) 2_465 2_465
O1W Cu1 O1W 179.997(1) . 2_465
N1 Cu1 O2W 90.7(4) . 2_465
N1 Cu1 O2W 89.3(4) 2_465 2_465
O1W Cu1 O2W 89.4(4) . 2_465
O1W Cu1 O2W 90.6(4) 2_465 2_465
N1 Cu1 O2W 89.3(4) . .
N1 Cu1 O2W 90.7(4) 2_465 .
O1W Cu1 O2W 90.6(4) . .
O1W Cu1 O2W 89.4(4) 2_465 .
O2W Cu1 O2W 179.999(1) 2_465 .
N5 Cu2 N5 179.999(2) 2_756 .
N5 Cu2 N2 90.0(5) 2_756 2_756
N5 Cu2 N2 90.0(5) . 2_756
N5 Cu2 N2 90.0(5) 2_756 .
N5 Cu2 N2 90.0(5) . .
N2 Cu2 N2 180.0(7) 2_756 .
O4 Si1 O4 179.999(3) . 2_666
O4 Si1 O3 112.5(7) . .
O4 Si1 O3 67.5(7) 2_666 .
O4 Si1 O3 67.5(7) . 2_666
O4 Si1 O3 112.5(7) 2_666 2_666
O3 Si1 O3 180.0(11) . 2_666
O4 Si1 O2 108.6(7) . 2_666
O4 Si1 O2 71.4(7) 2_666 2_666
O3 Si1 O2 109.8(7) . 2_666
O3 Si1 O2 70.2(7) 2_666 2_666
O4 Si1 O2 71.4(7) . .
O4 Si1 O2 108.6(7) 2_666 .
O3 Si1 O2 70.2(7) . .
O3 Si1 O2 109.8(7) 2_666 .
O2 Si1 O2 179.998(2) 2_666 .
O4 Si1 O1 109.2(7) . .
O4 Si1 O1 70.8(7) 2_666 .
O3 Si1 O1 108.2(7) . .
O3 Si1 O1 71.8(7) 2_666 .
O2 Si1 O1 108.5(7) 2_666 .
O2 Si1 O1 71.5(7) . .
O4 Si1 O1 70.8(7) . 2_666
O4 Si1 O1 109.2(7) 2_666 2_666
O3 Si1 O1 71.8(7) . 2_666
O3 Si1 O1 108.2(7) 2_666 2_666
O2 Si1 O1 71.5(7) 2_666 2_666
O2 Si1 O1 108.5(7) . 2_666
O1 Si1 O1 179.998(4) . 2_666
O17 W1 O6' 113.7(8) . .
O17 W1 O5 112.4(6) . .
O6' W1 O5 90.9(8) . .
O17 W1 O9 99.8(5) . .
O6' W1 O9 84.6(8) . .
O5 W1 O9 146.4(7) . .
O17 W1 O11 102.0(6) . .
O6' W1 O11 144.3(8) . .
O5 W1 O11 77.4(7) . .
O9 W1 O11 87.1(4) . .
O17 W1 O6 92.1(6) . .
O6' W1 O6 23.6(6) . .
O5 W1 O6 90.9(7) . .
O9 W1 O6 97.5(6) . .
O11 W1 O6 164.3(7) . .
O17 W1 O5' 91.6(6) . .
O6' W1 O5' 92.8(8) . .
O5 W1 O5' 22.1(6) . .
O9 W1 O5' 168.4(6) . .
O11 W1 O5' 88.6(6) . .
O6 W1 O5' 84.0(7) . .
O17 W1 O1 156.8(5) . .
O6' W1 O1 54.0(8) . .
O5 W1 O1 53.8(6) . .
O9 W1 O1 98.4(5) . .
O11 W1 O1 93.3(6) . .
O6 W1 O1 71.3(6) . .
O5' W1 O1 71.2(6) . .
O17 W1 O3 156.5(5) . 2_666
O6' W1 O3 82.7(8) . 2_666
O5 W1 O3 82.8(7) . 2_666
O9 W1 O3 63.6(5) . 2_666
O11 W1 O3 62.6(5) . 2_666
O6 W1 O3 106.0(6) . 2_666
O5' W1 O3 104.9(6) . 2_666
O1 W1 O3 46.7(5) . 2_666
O18 W2 O5 113.3(7) . .
O18 W2 O15 106.6(10) . .
O5 W2 O15 139.8(11) . .
O18 W2 O13 101.1(5) . .
O5 W2 O13 85.4(7) . .
O15 W2 O13 91.8(9) . .
O18 W2 O7' 112.1(7) . .
O5 W2 O7' 89.4(8) . .
O15 W2 O7' 70.9(11) . .
O13 W2 O7' 145.7(7) . .
O18 W2 O5' 91.8(6) . .
O5 W2 O5' 22.7(5) . .
O15 W2 O5' 157.8(11) . .
O13 W2 O5' 96.8(6) . .
O7' W2 O5' 90.9(8) . .
O18 W2 O7 91.1(6) . .
O5 W2 O7 91.2(7) . .
O15 W2 O7 83.2(10) . .
O13 W2 O7 167.7(6) . .
O7' W2 O7 22.2(5) . .
O5' W2 O7 84.2(7) . .
O18 W2 O15' 92.9(8) . .
O5 W2 O15' 153.6(9) . .
O15 W2 O15' 16.3(8) . .
O13 W2 O15' 85.9(7) . .
O7' W2 O15' 83.9(9) . .
O5' W2 O15' 174.0(8) . .
O7 W2 O15' 92.1(8) . .
O18 W2 O1 156.9(5) . .
O5 W2 O1 54.5(7) . .
O15 W2 O1 86.4(10) . .
O13 W2 O1 97.3(6) . .
O7' W2 O1 53.4(7) . .
O5' W2 O1 72.3(6) . .
O7 W2 O1 71.2(6) . .
O15' W2 O1 102.2(8) . .
O18 W2 O4 156.3(5) . 2_666
O5 W2 O4 85.3(7) . 2_666
O15 W2 O4 57.9(10) . 2_666
O13 W2 O4 64.4(5) . 2_666
O7' W2 O4 81.3(7) . 2_666
O5' W2 O4 107.9(6) . 2_666
O7 W2 O4 103.6(6) . 2_666
O15' W2 O4 68.4(8) . 2_666
O1 W2 O4 46.5(5) . 2_666
O19 W3 O7' 112.8(7) . .
O19 W3 O8' 111.9(6) . .
O7' W3 O8' 75.8(9) . .
O19 W3 O6' 112.4(8) . .
O7' W3 O6' 89.9(9) . .
O8' W3 O6' 135.6(9) . .
O19 W3 O14 101.8(5) . .
O7' W3 O14 145.3(8) . .
O8' W3 O14 92.6(6) . .
O6' W3 O14 75.6(7) . .
O19 W3 O8 93.8(6) . .
O7' W3 O8 92.7(9) . .
O8' W3 O8 21.2(6) . .
O6' W3 O8 150.3(9) . .
O14 W3 O8 85.7(6) . .
O19 W3 O7 92.0(6) . .
O7' W3 O7 22.1(7) . .
O8' W3 O7 89.9(7) . .
O6' W3 O7 91.5(8) . .
O14 W3 O7 163.9(6) . .
O8 W3 O7 101.8(7) . .
O19 W3 O6 91.7(6) . .
O7' W3 O6 89.8(8) . .
O8' W3 O6 155.7(8) . .
O6' W3 O6 22.6(6) . .
O14 W3 O6 88.2(6) . .
O8 W3 O6 172.6(7) . .
O7 W3 O6 83.1(7) . .
O19 W3 O1 155.2(5) . .
O7' W3 O1 53.4(7) . .
O8' W3 O1 86.1(7) . .
O6' W3 O1 53.1(8) . .
O14 W3 O1 93.9(5) . .
O8 W3 O1 106.6(7) . .
O7 W3 O1 70.4(6) . .
O6 W3 O1 69.5(6) . .
O19 W3 O2 157.6(5) . .
O7' W3 O2 84.0(8) . .
O8' W3 O2 56.2(6) . .
O6' W3 O2 81.0(8) . .
O14 W3 O2 62.9(5) . .
O8 W3 O2 69.9(6) . .
O7 W3 O2 106.0(6) . .
O6 W3 O2 103.5(6) . .
O1 W3 O2 47.1(5) . .
O20 W4 O10 111.3(7) . .
O20 W4 O11 102.7(6) . 2_666
O10 W4 O11 86.3(7) . 2_666
O20 W4 O16' 111.1(8) . .
O10 W4 O16' 137.4(9) . .
O11 W4 O16' 88.6(8) 2_666 .
O20 W4 O8' 107.9(6) . .
O10 W4 O8' 91.8(7) . .
O11 W4 O8' 147.8(6) 2_666 .
O16' W4 O8' 71.3(9) . .
O20 W4 O10' 90.3(7) . .
O10 W4 O10' 21.7(6) . .
O11 W4 O10' 96.3(7) 2_666 .
O16' W4 O10' 156.5(9) . .
O8' W4 O10' 93.5(7) . .
O20 W4 O8 88.9(6) . .
O10 W4 O8 89.9(8) . .
O11 W4 O8 168.4(7) 2_666 .
O16' W4 O8 86.7(9) . .
O8' W4 O8 21.3(5) . .
O10' W4 O8 84.0(8) . .
O20 W4 O16 93.1(7) . .
O10 W4 O16 155.6(9) . .
O11 W4 O16 87.0(7) 2_666 .
O16' W4 O16 18.9(6) . .
O8' W4 O16 81.6(8) . .
O10' W4 O16 174.7(8) . .
O8 W4 O16 92.0(8) . .
O20 W4 O2 155.1(5) . .
O10 W4 O2 54.7(7) . .
O11 W4 O2 97.2(6) 2_666 .
O16' W4 O2 84.1(8) . .
O8' W4 O2 57.0(6) . .
O10' W4 O2 72.5(6) . .
O8 W4 O2 71.8(6) . .
O16 W4 O2 103.0(7) . .
O20 W4 O3 158.5(5) . .
O10 W4 O3 86.2(7) . .
O11 W4 O3 64.8(5) 2_666 .
O16' W4 O3 53.9(8) . .
O8' W4 O3 83.0(6) . .
O10' W4 O3 107.8(7) . .
O8 W4 O3 104.0(7) . .
O16 W4 O3 69.8(7) . .
O2 W4 O3 46.1(5) . .
O21 W5 O14 101.1(6) . .
O21 W5 O12 102.1(5) . .
O14 W5 O12 91.0(4) . .
O21 W5 O10 111.1(7) . .
O14 W5 O10 90.3(6) . .
O12 W5 O10 145.8(7) . .
O21 W5 O13 100.6(5) . 2_666
O14 W5 O13 157.8(6) . 2_666
O12 W5 O13 88.8(4) . 2_666
O10 W5 O13 77.7(7) . 2_666
O21 W5 O10' 90.6(7) . .
O14 W5 O10' 88.7(6) . .
O12 W5 O10' 167.1(7) . .
O10 W5 O10' 21.3(6) . .
O13 W5 O10' 86.7(6) 2_666 .
O21 W5 O2 155.9(5) . .
O14 W5 O2 64.6(5) . .
O12 W5 O2 97.7(5) . .
O10 W5 O2 52.8(7) . .
O13 W5 O2 93.4(5) 2_666 .
O10' W5 O2 70.6(6) . .
O21 W5 O4 157.8(5) . .
O14 W5 O4 96.5(5) . .
O12 W5 O4 64.0(5) . .
O10 W5 O4 82.0(7) . .
O13 W5 O4 63.7(5) 2_666 .
O10' W5 O4 103.3(7) . .
O2 W5 O4 46.0(5) . .
O22 W6 O16' 112.3(9) . .
O22 W6 O15 109.2(10) . .
O16' W6 O15 79.3(12) . .
O22 W6 O12 99.3(5) . 2_666
O16' W6 O12 148.3(9) . 2_666
O15 W6 O12 92.3(9) . 2_666
O22 W6 O15' 93.4(8) . .
O16' W6 O15' 92.4(10) . .
O15 W6 O15' 17.6(7) . .
O12 W6 O15' 87.3(7) 2_666 .
O22 W6 O9 99.2(6) . 2_666
O16' W6 O9 89.6(8) . 2_666
O15 W6 O9 151.6(10) . 2_666
O12 W6 O9 83.5(4) 2_666 2_666
O15' W6 O9 165.4(8) . 2_666
O22 W6 O16 93.4(8) . .
O16' W6 O16 19.7(8) . .
O15 W6 O16 90.3(11) . .
O12 W6 O16 165.4(7) 2_666 .
O15' W6 O16 99.3(9) . .
O9 W6 O16 87.3(7) 2_666 .
O22 W6 O3 158.4(5) . .
O16' W6 O3 55.9(9) . .
O15 W6 O3 87.3(10) . .
O12 W6 O3 93.6(5) 2_666 .
O15' W6 O3 104.4(8) . .
O9 W6 O3 65.0(5) 2_666 .
O16 W6 O3 72.2(7) . .
O22 W6 O4 157.3(5) . 2_666
O16' W6 O4 85.6(9) . 2_666
O15 W6 O4 58.9(9) . 2_666
O12 W6 O4 64.3(5) 2_666 2_666
O15' W6 O4 71.2(7) . 2_666
O9 W6 O4 94.5(5) 2_666 2_666
O16 W6 O4 105.3(8) . 2_666
O3 W6 O4 44.0(5) . 2_666
Si1 O1 W2 121.2(8) . .
Si1 O1 W1 121.3(7) . .
W2 O1 W1 96.0(5) . .
Si1 O1 W3 120.6(7) . .
W2 O1 W3 95.9(5) . .
W1 O1 W3 95.5(6) . .
Si1 O2 W4 122.5(7) . .
Si1 O2 W5 121.3(7) . .
W4 O2 W5 95.8(5) . .
Si1 O2 W3 120.7(7) . .
W4 O2 W3 95.5(5) . .
W5 O2 W3 94.2(5) . .
Si1 O3 O4 56.1(7) . 2_666
Si1 O3 W6 124.7(8) . .
O4 O3 W6 68.6(7) 2_666 .
Si1 O3 W4 121.0(8) . .
O4 O3 W4 134.5(9) 2_666 .
W6 O3 W4 95.5(5) . .
Si1 O3 W1 120.2(7) . 2_666
O4 O3 W1 129.0(9) 2_666 2_666
W6 O3 W1 94.7(6) . 2_666
W4 O3 W1 93.4(5) . 2_666
Si1 O4 O3 56.4(7) . 2_666
Si1 O4 W6 123.7(8) . 2_666
O3 O4 W6 67.4(7) 2_666 2_666
Si1 O4 W2 121.3(8) . 2_666
O3 O4 W2 133.0(9) 2_666 2_666
W6 O4 W2 94.8(5) 2_666 2_666
Si1 O4 W5 121.2(8) . .
O3 O4 W5 129.1(9) 2_666 .
W6 O4 W5 94.4(6) 2_666 .
W2 O4 W5 93.9(5) 2_666 .
W2 O5 W1 149.3(10) . .
W2 O5' W1 120.3(9) . .
W1 O6 W3 123.4(9) . .
W1 O6' W3 148.9(12) . .
W3 O7 W2 122.2(9) . .
W3 O7' W2 151.0(12) . .
W3 O8 W4 122.4(9) . .
W3 O8' W4 144.8(9) . .
W1 O9 W6 136.5(7) . 2_666
W4 O10 W5 150.4(10) . .
W4 O10' W5 121.1(10) . .
W4 O11 W1 139.0(7) 2_666 .
W5 O12 W6 136.8(7) . 2_666
W2 O13 W5 137.7(7) . 2_666
W5 O14 W3 137.9(7) . .
W2 O15 W6 143.6(16) . .
W6 O15' W2 125.5(12) . .
W6 O16 W4 122.6(11) . .
W6 O16' W4 150.1(14) . .
C5 C1 N1 123.5(11) . .
C5 C1 H1 118.2 . .
N1 C1 H1 118.2 . .
N1 C2 C3 122.1(11) . .
N1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 117.5(12) . .
C4 C3 H3A 121.2 . .
C2 C3 H3A 121.2 . .
C3 C4 C5 120.4(13) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C1 C5 C4 118.5(13) . .
C1 C5 C6 115.4(11) . .
C4 C5 C6 126.1(12) . .
O23 C6 N3 122.4(12) . .
O23 C6 C5 119.6(12) . .
N3 C6 C5 118.1(11) . .
C8 C7 N3 108.8(12) . .
C8 C7 H7A 109.9 . .
N3 C7 H7A 109.9 . .
C8 C7 H7B 109.9 . .
N3 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
C9 C8 C7 118.9(14) . .
C9 C8 H8A 107.6 . .
C7 C8 H8A 107.6 . .
C9 C8 H8B 107.6 . .
C7 C8 H8B 107.6 . .
H8A C8 H8B 107.0 . .
C8 C9 C10 110.4(14) . .
C8 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
C8 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C11 C10 C9 107.2(16) . .
C11 C10 H10A 110.3 . .
C9 C10 H10A 110.3 . .
C11 C10 H10B 110.3 . .
C9 C10 H10B 110.3 . .
H10A C10 H10B 108.5 . .
C10 C11 C12 112.3(18) . .
C10 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
C10 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N4 C12 C11 116.7(14) . .
N4 C12 H12A 108.1 . .
C11 C12 H12A 108.1 . .
N4 C12 H12B 108.1 . .
C11 C12 H12B 108.1 . .
H12A C12 H12B 107.3 . .
O24 C13 N4 122.6(15) . .
O24 C13 C14 119.8(13) . .
N4 C13 C14 117.3(13) . .
C15 C14 C18 117.5(13) . .
C15 C14 C13 125.5(13) . .
C18 C14 C13 116.9(13) . .
C14 C15 C16 120.7(14) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 118.8(16) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
N2 C17 C16 121.3(15) . .
N2 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
N2 C18 C14 120.7(15) . .
N2 C18 H18 119.6 . .
C14 C18 H18 119.6 . .
N5 C19 C23 123.4(14) . .
N5 C19 H19 118.3 . .
C23 C19 H19 118.3 . .
N5 C20 C21 120.1(15) . .
N5 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C22 C21 C20 119.8(14) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 120.9(14) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C19 C23 C22 116.5(13) . .
C19 C23 C24 115.3(13) . .
C22 C23 C24 128.1(14) . .
O25 C24 N6 123.0(17) . .
O25 C24 C23 121.2(16) . .
N6 C24 C23 115.7(14) . .
C26 C25 N6 110.7(17) . .
C26 C25 H25A 109.5 . .
N6 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
N6 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C25 C26 C27 117(2) . .
C25 C26 H26A 108.1 . .
C27 C26 H26A 108.1 . .
C25 C26 H26B 108.1 . .
C27 C26 H26B 108.1 . .
H26A C26 H26B 107.3 . .
C27 C27 C26 116(4) 2_745 .
C27 C27 H27A 108.3 2_745 .
C26 C27 H27A 108.3 . .
C27 C27 H27B 108.3 2_745 .
C26 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
C2 N1 C1 117.8(10) . .
C2 N1 Cu1 123.3(8) . .
C1 N1 Cu1 118.8(8) . .
C17 N2 C18 120.7(15) . .
C17 N2 Cu2 116.8(12) . .
C18 N2 Cu2 122.4(13) . .
C6 N3 C7 124.2(11) . .
C6 N3 H3 117.8 . .
C7 N3 H3 118.0 . .
C13 N4 C12 128.4(13) . .
C13 N4 H4 116.0 . .
C12 N4 H4 115.7 . .
C19 N5 C20 119.3(13) . .
C19 N5 Cu2 119.8(10) . .
C20 N5 Cu2 120.9(11) . .
C24 N6 C25 122.5(15) . .
C24 N6 H6 118.7 . .
C25 N6 H6 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.992(10) .
Cu1 N1 1.992(10) 2_465
Cu1 O1W 2.054(9) .
Cu1 O1W 2.054(9) 2_465
Cu1 O2W 2.348(10) 2_465
Cu1 O2W 2.348(10) .
Cu2 N5 2.007(12) 2_756
Cu2 N5 2.007(12) .
Cu2 N2 2.073(14) 2_756
Cu2 N2 2.073(14) .
Si1 O4 1.592(15) .
Si1 O4 1.592(15) 2_666
Si1 O3 1.597(15) .
Si1 O3 1.597(15) 2_666
Si1 O2 1.632(14) 2_666
Si1 O2 1.632(14) .
Si1 O1 1.667(15) .
Si1 O1 1.667(15) 2_666
W1 O17 1.656(8) .
W1 O6' 1.810(19) .
W1 O5 1.848(16) .
W1 O9 1.868(10) .
W1 O11 1.928(10) .
W1 O6 1.968(16) .
W1 O5' 2.053(16) .
W1 O1 2.373(15) .
W1 O3 2.455(15) 2_666
W2 O18 1.700(8) .
W2 O5 1.802(15) .
W2 O15 1.85(3) .
W2 O13 1.870(11) .
W2 O7' 1.89(2) .
W2 O5' 2.004(16) .
W2 O7 2.019(18) .
W2 O15' 2.04(2) .
W2 O1 2.360(14) .
W2 O4 2.426(14) 2_666
W3 O19 1.655(8) .
W3 O7' 1.76(2) .
W3 O8' 1.789(15) .
W3 O6' 1.858(19) .
W3 O14 1.929(10) .
W3 O8 2.015(17) .
W3 O7 2.017(17) .
W3 O6 2.045(15) .
W3 O1 2.400(15) .
W3 O2 2.429(14) .
W4 O20 1.687(9) .
W4 O10 1.756(18) .
W4 O11 1.842(11) 2_666
W4 O16' 1.89(3) .
W4 O8' 1.916(14) .
W4 O10' 1.993(19) .
W4 O8 2.016(17) .
W4 O16 2.05(2) .
W4 O2 2.341(13) .
W4 O3 2.399(14) .
W5 O21 1.657(9) .
W5 O14 1.854(9) .
W5 O12 1.860(10) .
W5 O10 1.875(17) .
W5 O13 1.933(11) 2_666
W5 O10' 2.039(18) .
W5 O2 2.391(14) .
W5 O4 2.427(15) .
W6 O22 1.682(9) .
W6 O16' 1.75(3) .
W6 O15 1.87(3) .
W6 O12 1.929(10) 2_666
W6 O15' 1.93(2) .
W6 O9 1.940(10) 2_666
W6 O16 1.96(2) .
W6 O3 2.353(14) .
W6 O4 2.374(15) 2_666
O3 O4 1.77(2) 2_666
O3 W1 2.455(15) 2_666
O4 O3 1.77(2) 2_666
O4 W6 2.374(15) 2_666
O4 W2 2.426(14) 2_666
O9 W6 1.940(10) 2_666
O11 W4 1.842(11) 2_666
O12 W6 1.929(10) 2_666
O13 W5 1.933(11) 2_666
O23 C6 1.235(15) .
O24 C13 1.275(17) .
O25 C24 1.185(19) .
C1 C5 1.340(17) .
C1 N1 1.353(15) .
C1 H1 0.9300 .
C2 N1 1.328(15) .
C2 C3 1.406(18) .
C2 H2 0.9300 .
C3 C4 1.365(18) .
C3 H3A 0.9300 .
C4 C5 1.376(17) .
C4 H4A 0.9300 .
C5 C6 1.530(17) .
C6 N3 1.325(16) .
C7 C8 1.46(2) .
C7 N3 1.489(17) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.46(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.61(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.44(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.52(2) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N4 1.440(17) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N4 1.306(17) .
C13 C14 1.48(2) .
C14 C15 1.378(18) .
C14 C18 1.388(19) .
C15 C16 1.38(2) .
C15 H15 0.9300 .
C16 C17 1.37(2) .
C16 H16 0.9300 .
C17 N2 1.31(2) .
C17 H17 0.9300 .
C18 N2 1.362(19) .
C18 H18 0.9300 .
C19 N5 1.347(18) .
C19 C23 1.353(19) .
C19 H19 0.9300 .
C20 N5 1.353(19) .
C20 C21 1.37(2) .
C20 H20 0.9300 .
C21 C22 1.35(2) .
C21 H21 0.9300 .
C22 C23 1.400(19) .
C22 H22 0.9300 .
C23 C24 1.49(2) .
C24 N6 1.37(2) .
C25 C26 1.43(3) .
C25 N6 1.51(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.55(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C27 1.38(5) 2_745
C27 H27A 0.9700 .
C27 H27B 0.9700 .
N3 H3 0.8600 .
N4 H4 0.8600 .
N6 H6 0.8598 .
