#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:53:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179869 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/65/7016536.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_7016536
loop_
_publ_author_name
'Wang, Xiuli'
'Wang, Yufei'
'Liu, Guocheng'
'Tian, Aixiang'
'Zhang, Juwen'
'Lin, Hongyan'
_publ_section_title
;
 Novel inorganic-organic hybrids constructed from multinuclear copper
 cluster and Keggin polyanions: from 1D wave-like chain to 2D network.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9299
_journal_page_last               9305
_journal_paper_doi               10.1039/c1dt10776c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H16 Cu6 N12 O50 Si W12, 6(H2O)'
_chemical_formula_sum            'C24 H44 Cu6 N12 O56 Si W12'
_chemical_formula_weight         4012.02
_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                95.655(2)
_cell_angle_beta                 108.956(2)
_cell_angle_gamma                116.063(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0178(17)
_cell_length_b                   12.8451(18)
_cell_length_c                   14.644(2)
_cell_measurement_reflns_used    3156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.28
_cell_volume                     1841.5(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0924
_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       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    20.468
_exptl_absorpt_correction_T_max  0.017
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.889
_refine_diff_density_min         -3.673
_refine_diff_density_rms         0.555
_refine_ls_extinction_coef       0.00198(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0842
_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)+(0.1061P)²+161.6786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                5320
_reflns_number_total             6419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10776c.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1841.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016536
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 0.5000 -0.5000 1.0000 0.0242(10) Uani 1 2 d S
Cu2 Cu 0.4231(3) -0.2817(3) 0.9534(2) 0.0242(7) Uani 1 1 d .
Cu3 Cu 0.6161(3) 0.1574(3) 0.8541(2) 0.0197(6) Uani 1 1 d .
Cu4 Cu 0.5000 0.0000 1.0000 0.0206(9) Uani 1 2 d S
Si1 Si 0.0000 0.0000 0.5000 0.0167(19) Uani 1 2 d S
W1 W -0.07434(11) -0.05074(10) 0.71113(7) 0.0255(3) Uani 1 1 d .
W2 W 0.34064(11) 0.09159(13) 0.63651(8) 0.0359(4) Uani 1 1 d .
W3 W 0.08614(10) -0.19016(10) 0.62913(8) 0.0240(3) Uani 1 1 d .
W4 W 0.19112(14) 0.23297(12) 0.73029(8) 0.0390(4) Uani 1 1 d .
W5 W -0.25765(12) -0.28667(11) 0.48319(9) 0.0299(3) Uani 1 1 d .
W6 W -0.15061(11) 0.14656(11) 0.58651(9) 0.0339(4) Uani 1 1 d .
O22 O 0.505(2) -0.6165(19) 1.0690(16) 0.038(5) Uani 1 1 d .
O1' O -0.099(4) 0.054(4) 0.466(3) 0.042(10) Uani 0.50 1 d P
O1 O 0.036(4) 0.090(4) 0.441(3) 0.034(9) Uani 0.50 1 d P
O2' O -0.015(4) 0.052(4) 0.601(3) 0.041(10) Uani 0.50 1 d P
O2 O -0.159(4) -0.121(4) 0.427(3) 0.038(10) Uani 0.50 1 d P
O2W O 0.798(2) 0.193(2) 0.8374(15) 0.041(5) Uani 1 1 d .
O3 O -0.232(3) -0.309(2) 0.3641(18) 0.056(7) Uani 1 1 d .
O3W O 0.668(2) -0.055(2) 1.0900(16) 0.046(6) Uani 1 1 d .
O4 O -0.108(3) 0.218(2) 0.4939(19) 0.060(7) Uani 1 1 d .
O4W O 0.185(3) -0.426(3) 0.838(2) 0.073(8) Uani 1 1 d .
O5 O 0.310(3) -0.013(2) 0.5207(18) 0.062(7) Uani 1 1 d .
O5W O 0.103(3) -0.242(3) 0.895(2) 0.065(7) Uiso 1 1 d .
O6 O 0.094(3) 0.100(2) 0.776(2) 0.066(8) Uani 1 1 d .
O6W O 0.038(3) -0.575(3) 0.941(2) 0.068(7) Uiso 1 1 d .
O7 O -0.162(2) 0.037(2) 0.6654(19) 0.058(7) Uani 1 1 d .
O1W O 0.098(3) -0.518(3) 0.632(2) 0.082(9) Uiso 1 1 d .
O8 O 0.031(3) 0.248(2) 0.680(2) 0.068(8) Uani 1 1 d .
O9 O -0.100(2) -0.299(2) 0.5456(17) 0.047(6) Uani 1 1 d .
O10 O 0.350(3) 0.208(2) 0.5700(18) 0.058(7) Uani 1 1 d .
O11 O 0.300(3) 0.165(2) 0.7301(18) 0.057(6) Uani 1 1 d .
O12 O 0.038(2) -0.120(2) 0.7180(17) 0.050(6) Uani 1 1 d .
O13 O -0.106(2) -0.071(3) 0.8117(17) 0.060(7) Uani 1 1 d .
O14 O 0.124(3) -0.285(2) 0.6908(18) 0.057(7) Uani 1 1 d .
O15 O -0.379(2) -0.419(2) 0.477(2) 0.058(7) Uani 1 1 d .
O16 O 0.259(3) -0.051(2) 0.6824(18) 0.057(7) Uani 1 1 d .
O17 O -0.229(2) 0.209(2) 0.6238(16) 0.045(6) Uani 1 1 d .
O18 O 0.280(2) 0.3434(19) 0.8400(15) 0.037(5) Uani 1 1 d .
O19 O -0.221(2) -0.190(2) 0.6102(16) 0.044(5) Uani 1 1 d .
O20 O 0.5086(19) 0.1357(18) 0.7063(13) 0.027(4) Uani 1 1 d .
O21 O 0.377(2) -0.1611(19) 1.0062(15) 0.035(5) Uani 1 1 d .
N1 N 0.463(2) -0.194(2) 0.8564(17) 0.029(5) Uani 1 1 d .
N2 N 0.503(2) -0.076(2) 0.8833(16) 0.029(5) Uani 1 1 d .
N3 N 0.542(2) -0.018(2) 0.8188(16) 0.028(5) Uani 1 1 d .
N4 N 0.400(3) -0.458(2) 1.0715(18) 0.031(5) Uani 1 1 d .
N5 N 0.391(3) -0.356(2) 1.0604(18) 0.036(6) Uani 1 1 d .
N6 N 0.350(3) -0.326(2) 1.1232(18) 0.033(6) Uani 1 1 d .
C1 C 0.515(3) -0.104(3) 0.738(2) 0.030(6) Uani 1 1 d .
C2 C 0.531(3) -0.092(3) 0.649(2) 0.031(6) Uani 1 1 d .
H2A H 0.5659 -0.0180 0.6359 0.038 Uiso 1 1 calc R
C3 C 0.493(3) -0.198(3) 0.582(2) 0.033(7) Uani 1 1 d .
H3A H 0.4980 -0.1969 0.5203 0.040 Uiso 1 1 calc R
C4 C 0.448(3) -0.307(3) 0.608(2) 0.036(7) Uani 1 1 d .
H4A H 0.4298 -0.3738 0.5627 0.043 Uiso 1 1 calc R
C5 C 0.426(3) -0.327(3) 0.693(2) 0.034(7) Uani 1 1 d .
H5A H 0.3933 -0.4020 0.7057 0.041 Uiso 1 1 calc R
C6 C 0.460(3) -0.218(3) 0.7573(19) 0.027(6) Uani 1 1 d .
C7 C 0.355(3) -0.488(3) 1.142(2) 0.038(7) Uani 1 1 d .
C8 C 0.325(3) -0.402(3) 1.178(2) 0.036(7) Uani 1 1 d .
C9 C 0.277(3) -0.409(3) 1.253(2) 0.037(7) Uani 1 1 d .
H9A H 0.2536 -0.3529 1.2728 0.045 Uiso 1 1 calc R
C10 C 0.265(3) -0.502(3) 1.297(2) 0.041(7) Uani 1 1 d .
H10A H 0.2383 -0.5064 1.3495 0.050 Uiso 1 1 calc R
C11 C 0.292(3) -0.587(3) 1.264(2) 0.039(7) Uani 1 1 d .
H11A H 0.2797 -0.6494 1.2945 0.047 Uiso 1 1 calc R
C12 C 0.339(3) -0.587(3) 1.186(2) 0.042(8) Uani 1 1 d .
H12A H 0.3582 -0.6459 1.1651 0.050 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'
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'
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
O22 Cu1 O22 180.000(8) 2_647 .
O22 Cu1 N4 87.5(8) 2_647 .
O22 Cu1 N4 92.5(8) . .
O22 Cu1 N4 92.5(8) 2_647 2_647
O22 Cu1 N4 87.5(8) . 2_647
N4 Cu1 N4 180.000(10) . 2_647
O22 Cu2 N1 97.0(9) 2_647 .
O22 Cu2 N5 86.2(9) 2_647 .
N1 Cu2 N5 174.9(10) . .
O22 Cu2 O21 168.3(9) 2_647 .
N1 Cu2 O21 88.6(8) . .
N5 Cu2 O21 87.5(9) . .
N3 Cu3 N6 167.8(10) . 2_657
N3 Cu3 O21 91.1(9) . 2_657
N6 Cu3 O21 89.8(9) 2_657 2_657
N3 Cu3 O20 87.6(8) . .
N6 Cu3 O20 85.4(9) 2_657 .
O21 Cu3 O20 148.9(8) 2_657 .
N3 Cu3 O2W 93.3(9) . .
N6 Cu3 O2W 97.2(10) 2_657 .
O21 Cu3 O2W 116.2(8) 2_657 .
O20 Cu3 O2W 94.9(7) . .
N2 Cu4 N2 180.000(8) 2_657 .
N2 Cu4 O21 89.2(9) 2_657 2_657
N2 Cu4 O21 90.8(9) . 2_657
N2 Cu4 O21 90.8(9) 2_657 .
N2 Cu4 O21 89.2(9) . .
O21 Cu4 O21 180.000(3) 2_657 .
O1 Si1 O1 180.000(9) 2_556 .
O1 Si1 O1' 116(2) 2_556 .
O1 Si1 O1' 64(2) . .
O1 Si1 O1' 64(2) 2_556 2_556
O1 Si1 O1' 116(2) . 2_556
O1' Si1 O1' 180(3) . 2_556
O1 Si1 O2' 113(2) 2_556 2_556
O1 Si1 O2' 67(2) . 2_556
O1' Si1 O2' 108(2) . 2_556
O1' Si1 O2' 72(2) 2_556 2_556
O1 Si1 O2' 67(2) 2_556 .
O1 Si1 O2' 113(2) . .
O1' Si1 O2' 72(2) . .
O1' Si1 O2' 108(2) 2_556 .
O2' Si1 O2' 180.000(13) 2_556 .
O1 Si1 O2 71(2) 2_556 .
O1 Si1 O2 109(2) . .
O1' Si1 O2 74(2) . .
O1' Si1 O2 106(2) 2_556 .
O2' Si1 O2 76(2) 2_556 .
O2' Si1 O2 104(2) . .
O1 Si1 O2 109(2) 2_556 2_556
O1 Si1 O2 71(2) . 2_556
O1' Si1 O2 106(2) . 2_556
O1' Si1 O2 74(2) 2_556 2_556
O2' Si1 O2 104(2) 2_556 2_556
O2' Si1 O2 76(2) . 2_556
O2 Si1 O2 180.000(5) . 2_556
O13 W1 O19 102.3(12) . .
O13 W1 O7 100.6(13) . .
O19 W1 O7 89.7(10) . .
O13 W1 O12 101.6(12) . .
O19 W1 O12 89.4(9) . .
O7 W1 O12 157.5(12) . .
O13 W1 O6 98.0(13) . .
O19 W1 O6 159.6(12) . .
O7 W1 O6 88.6(11) . .
O12 W1 O6 84.6(11) . .
O13 W1 O2' 156.7(15) . .
O19 W1 O2' 94.3(13) . .
O7 W1 O2' 62.9(13) . .
O12 W1 O2' 94.8(13) . .
O6 W1 O2' 66.9(14) . .
O13 W1 O1 160.3(14) . 2_556
O19 W1 O1 66.4(12) . 2_556
O7 W1 O1 95.6(12) . 2_556
O12 W1 O1 63.5(11) . 2_556
O6 W1 O1 93.5(14) . 2_556
O2' W1 O1 42.9(14) . 2_556
O20 W2 O10 104.0(11) . .
O20 W2 O5 98.8(10) . .
O10 W2 O5 90.4(12) . .
O20 W2 O11 101.9(10) . .
O10 W2 O11 90.2(11) . .
O5 W2 O11 158.5(12) . .
O20 W2 O16 97.4(10) . .
O10 W2 O16 158.5(12) . .
O5 W2 O16 88.0(11) . .
O11 W2 O16 83.7(11) . .
O20 W2 O2 155.0(13) . 2_556
O10 W2 O2 59.1(14) . 2_556
O5 W2 O2 99.6(14) . 2_556
O11 W2 O2 62.7(13) . 2_556
O16 W2 O2 100.1(14) . 2_556
O20 W2 O1' 155.2(12) . 2_556
O10 W2 O1' 96.3(14) . 2_556
O5 W2 O1' 66.6(13) . 2_556
O11 W2 O1' 92.0(13) . 2_556
O16 W2 O1' 63.6(13) . 2_556
O2 W2 O1' 49.7(16) 2_556 2_556
O14 W3 O16 100.0(12) . .
O14 W3 O12 101.2(12) . .
O16 W3 O12 89.5(11) . .
O14 W3 O9 99.3(11) . .
O16 W3 O9 160.3(11) . .
O12 W3 O9 90.4(10) . .
O14 W3 O4 105.0(13) . 2_556
O16 W3 O4 88.2(10) . 2_556
O12 W3 O4 153.7(12) . 2_556
O9 W3 O4 83.3(10) . 2_556
O14 W3 O1' 159.6(14) . 2_556
O16 W3 O1' 67.6(14) . 2_556
O12 W3 O1' 95.0(14) . 2_556
O9 W3 O1' 92.8(13) . 2_556
O4 W3 O1' 60.1(14) 2_556 2_556
O14 W3 O1 159.3(14) . 2_556
O16 W3 O1 95.3(13) . 2_556
O12 W3 O1 64.9(12) . 2_556
O9 W3 O1 66.9(12) . 2_556
O4 W3 O1 89.3(13) 2_556 2_556
O1' W3 O1 41.0(14) 2_556 2_556
O18 W4 O3 105.2(11) . 2_556
O18 W4 O11 104.5(11) . .
O3 W4 O11 91.8(11) 2_556 .
O18 W4 O6 99.3(11) . .
O3 W4 O6 155.2(12) 2_556 .
O11 W4 O6 85.6(12) . .
O18 W4 O8 99.4(11) . .
O3 W4 O8 83.5(12) 2_556 .
O11 W4 O8 156.0(12) . .
O6 W4 O8 88.9(12) . .
O18 W4 O2 155.1(13) . 2_556
O3 W4 O2 58.8(13) 2_556 2_556
O11 W4 O2 60.5(12) . 2_556
O6 W4 O2 99.2(14) . 2_556
O8 W4 O2 97.5(13) . 2_556
O18 W4 O2' 154.5(12) . .
O3 W4 O2' 92.9(13) 2_556 .
O11 W4 O2' 92.5(13) . .
O6 W4 O2' 62.6(13) . .
O8 W4 O2' 64.4(13) . .
O2 W4 O2' 50.5(14) 2_556 .
O15 W5 O10 103.9(12) . 2_556
O15 W5 O3 106.4(13) . .
O10 W5 O3 89.1(11) 2_556 .
O15 W5 O9 101.3(12) . .
O10 W5 O9 154.7(12) 2_556 .
O3 W5 O9 85.6(10) . .
O15 W5 O19 100.4(12) . .
O10 W5 O19 83.4(10) 2_556 .
O3 W5 O19 153.1(11) . .
O9 W5 O19 90.2(9) . .
O15 W5 O2 156.0(14) . .
O10 W5 O2 58.5(13) 2_556 .
O3 W5 O2 60.6(13) . .
O9 W5 O2 97.7(13) . .
O19 W5 O2 93.9(13) . .
O15 W5 O1 158.3(13) . 2_556
O10 W5 O1 90.5(12) 2_556 2_556
O3 W5 O1 89.6(12) . 2_556
O9 W5 O1 64.7(11) . 2_556
O19 W5 O1 64.8(11) . 2_556
O2 W5 O1 45.5(14) . 2_556
O17 W6 O4 104.3(13) . .
O17 W6 O8 101.9(13) . .
O4 W6 O8 88.8(12) . .
O17 W6 O7 100.1(12) . .
O4 W6 O7 155.5(13) . .
O8 W6 O7 87.3(11) . .
O17 W6 O5 97.1(12) . 2_556
O4 W6 O5 88.9(11) . 2_556
O8 W6 O5 160.8(13) . 2_556
O7 W6 O5 86.9(11) . 2_556
O17 W6 O2' 157.0(13) . .
O4 W6 O2' 95.8(14) . .
O8 W6 O2' 67.0(14) . .
O7 W6 O2' 60.6(14) . .
O5 W6 O2' 94.4(14) 2_556 .
O17 W6 O1' 155.7(13) . .
O4 W6 O1' 59.3(14) . .
O8 W6 O1' 95.8(14) . .
O7 W6 O1' 97.1(14) . .
O5 W6 O1' 66.8(13) 2_556 .
O2' W6 O1' 46.9(15) . .
Cu1 O22 Cu2 125.2(10) . 2_647
Si1 O1' O1 54.7(19) . .
Si1 O1' W3 127(2) . 2_556
O1 O1' W3 73(2) . 2_556
Si1 O1' W6 121(2) . .
O1 O1' W6 136(3) . .
W3 O1' W6 96.3(17) 2_556 .
Si1 O1' W2 117(2) . 2_556
O1 O1' W2 131(3) . 2_556
W3 O1' W2 95.3(15) 2_556 2_556
W6 O1' W2 92.1(14) . 2_556
Si1 O1 O1' 61(2) . .
Si1 O1 O2' 61(2) . 2_556
O1' O1 O2' 102(3) . 2_556
Si1 O1 W3 127(2) . 2_556
O1' O1 W3 66.4(19) . 2_556
O2' O1 W3 133(2) 2_556 2_556
Si1 O1 W1 124(2) . 2_556
O1' O1 W1 135(3) . 2_556
O2' O1 W1 62.9(18) 2_556 2_556
W3 O1 W1 92.7(13) 2_556 2_556
Si1 O1 W5 122(2) . 2_556
O1' O1 W5 127(3) . 2_556
O2' O1 W5 126(2) 2_556 2_556
W3 O1 W5 91.3(14) 2_556 2_556
W1 O1 W5 90.6(13) 2_556 2_556
Si1 O2' O1 52.2(18) . 2_556
Si1 O2' W1 126(2) . .
O1 O2' W1 74(2) 2_556 .
Si1 O2' W6 120(2) . .
O1 O2' W6 139(3) 2_556 .
W1 O2' W6 98.1(16) . .
Si1 O2' W4 116(2) . .
O1 O2' W4 128(2) 2_556 .
W1 O2' W4 95.9(15) . .
W6 O2' W4 92.8(15) . .
Si1 O2 W2 120(2) . 2_556
Si1 O2 W5 122(2) . .
W2 O2 W5 99.2(16) 2_556 .
Si1 O2 W4 117(2) . 2_556
W2 O2 W4 96.8(15) 2_556 2_556
W5 O2 W4 96.6(15) . 2_556
W4 O3 W5 142.8(14) 2_556 .
W6 O4 W3 143.0(17) . 2_556
W2 O5 W6 134.5(15) . 2_556
W1 O6 W4 134.2(14) . .
W1 O7 W6 138.1(16) . .
W6 O8 W4 135.8(16) . .
W3 O9 W5 136.1(13) . .
W2 O10 W5 142.5(17) . 2_556
W4 O11 W2 138.9(14) . .
W3 O12 W1 137.9(13) . .
W3 O16 W2 133.3(14) . .
W1 O19 W5 137.5(13) . .
W2 O20 Cu3 133.1(10) . .
Cu4 O21 Cu3 111.6(10) . 2_657
Cu4 O21 Cu2 108.7(9) . .
Cu3 O21 Cu2 113.1(9) 2_657 .
N2 N1 C6 106(2) . .
N2 N1 Cu2 116.2(16) . .
C6 N1 Cu2 138.1(19) . .
N1 N2 N3 113(2) . .
N1 N2 Cu4 123.3(17) . .
N3 N2 Cu4 123.2(18) . .
N2 N3 C1 107(2) . .
N2 N3 Cu3 117.8(16) . .
C1 N3 Cu3 135.1(19) . .
C7 N4 N5 105(2) . .
C7 N4 Cu1 137.9(19) . .
N5 N4 Cu1 115.9(17) . .
N6 N5 N4 110(2) . .
N6 N5 Cu2 126.5(19) . .
N4 N5 Cu2 123.2(18) . .
N5 N6 C8 112(2) . .
N5 N6 Cu3 115.0(19) . 2_657
C8 N6 Cu3 131(2) . 2_657
N3 C1 C2 130(3) . .
N3 C1 C6 108(2) . .
C2 C1 C6 121(3) . .
C3 C2 C1 116(3) . .
C3 C2 H2A 122.0 . .
C1 C2 H2A 122.0 . .
C2 C3 C4 120(3) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C5 C4 C3 128(3) . .
C5 C4 H4A 115.9 . .
C3 C4 H4A 115.9 . .
C4 C5 C6 110(3) . .
C4 C5 H5A 124.8 . .
C6 C5 H5A 124.8 . .
C5 C6 C1 124(2) . .
C5 C6 N1 130(3) . .
C1 C6 N1 105(2) . .
N4 C7 C8 109(3) . .
N4 C7 C12 131(3) . .
C8 C7 C12 119(3) . .
N6 C8 C9 133(3) . .
N6 C8 C7 104(2) . .
C9 C8 C7 123(3) . .
C8 C9 C10 117(3) . .
C8 C9 H9A 121.5 . .
C10 C9 H9A 121.5 . .
C11 C10 C9 122(3) . .
C11 C10 H10A 119.1 . .
C9 C10 H10A 119.1 . .
C10 C11 C12 124(3) . .
C10 C11 H11A 118.1 . .
C12 C11 H11A 118.1 . .
C11 C12 C7 115(3) . .
C11 C12 H12A 122.7 . .
C7 C12 H12A 122.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O22 1.90(2) 2_647
Cu1 O22 1.90(2) .
Cu1 N4 2.03(2) .
Cu1 N4 2.03(2) 2_647
Cu2 O22 1.908(19) 2_647
Cu2 N1 1.95(2) .
Cu2 N5 1.97(2) .
Cu2 O21 2.023(19) .
Cu3 N3 1.96(2) .
Cu3 N6 1.99(2) 2_657
Cu3 O21 2.02(2) 2_657
Cu3 O20 2.044(17) .
Cu3 O2W 2.135(19) .
Cu4 N2 1.91(2) 2_657
Cu4 N2 1.91(2) .
Cu4 O21 1.98(2) 2_657
Cu4 O21 1.98(2) .
Si1 O1 1.50(4) 2_556
Si1 O1 1.50(4) .
Si1 O1' 1.61(5) .
Si1 O1' 1.61(5) 2_556
Si1 O2' 1.66(4) 2_556
Si1 O2' 1.66(4) .
Si1 O2 1.72(4) .
Si1 O2 1.72(4) 2_556
W1 O13 1.66(2) .
W1 O19 1.87(2) .
W1 O7 1.89(2) .
W1 O12 1.90(2) .
W1 O6 1.92(3) .
W1 O2' 2.29(5) .
W1 O1 2.47(4) 2_556
W2 O20 1.727(18) .
W2 O10 1.84(3) .
W2 O5 1.88(3) .
W2 O11 1.90(3) .
W2 O16 1.96(3) .
W2 O2 2.29(4) 2_556
W2 O1' 2.45(4) 2_556
W3 O14 1.71(2) .
W3 O16 1.88(3) .
W3 O12 1.88(2) .
W3 O9 1.90(2) .
W3 O4 1.93(2) 2_556
W3 O1' 2.32(4) 2_556
W3 O1 2.42(4) 2_556
W4 O18 1.68(2) .
W4 O3 1.84(3) 2_556
W4 O11 1.86(3) .
W4 O6 1.92(3) .
W4 O8 1.92(3) .
W4 O2 2.41(4) 2_556
W4 O2' 2.48(5) .
W5 O15 1.66(3) .
W5 O10 1.86(2) 2_556
W5 O3 1.88(3) .
W5 O9 1.90(2) .
W5 O19 1.93(2) .
W5 O2 2.31(4) .
W5 O1 2.51(4) 2_556
W6 O17 1.656(18) .
W6 O4 1.79(3) .
W6 O8 1.88(3) .
W6 O7 1.89(2) .
W6 O5 1.92(3) 2_556
W6 O2' 2.39(4) .
W6 O1' 2.42(4) .
O22 Cu2 1.908(19) 2_647
O1' O1 1.66(6) .
O1' W3 2.32(4) 2_556
O1' W2 2.45(4) 2_556
O1 O2' 1.75(6) 2_556
O1 W3 2.42(4) 2_556
O1 W1 2.47(4) 2_556
O1 W5 2.51(4) 2_556
O2' O1 1.75(6) 2_556
O2 W2 2.29(4) 2_556
O2 W4 2.41(4) 2_556
O3 W4 1.84(3) 2_556
O4 W3 1.93(2) 2_556
O5 W6 1.92(2) 2_556
O10 W5 1.86(2) 2_556
O21 Cu3 2.02(2) 2_657
N1 N2 1.33(3) .
N1 C6 1.44(3) .
N2 N3 1.33(3) .
N3 C1 1.37(3) .
N4 C7 1.33(4) .
N4 N5 1.37(3) .
N5 N6 1.28(3) .
N6 C8 1.32(4) .
N6 Cu3 1.99(2) 2_657
C1 C2 1.39(4) .
C1 C6 1.42(4) .
C2 C3 1.38(4) .
C2 H2A 0.9300 .
C3 C4 1.40(4) .
C3 H3A 0.9300 .
C4 C5 1.37(4) .
C4 H4A 0.9300 .
C5 C6 1.41(4) .
C5 H5A 0.9300 .
C7 C8 1.41(4) .
C7 C12 1.44(4) .
C8 C9 1.38(4) .
C9 C10 1.39(4) .
C9 H9A 0.9300 .
C10 C11 1.36(4) .
C10 H10A 0.9300 .
C11 C12 1.43(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
