#------------------------------------------------------------------------------
#$Date: 2017-01-20 10:47:00 +0200 (Fri, 20 Jan 2017) $
#$Revision: 190774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227484.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_7227484
loop_
_publ_author_name
'Tian, Aixiang'
'Ni, Huaiping'
'Ji, Xuebin'
'Tian, Yan'
'Liu, Guocheng'
'Ying, Jun'
_publ_section_title
;
 Using a flexible bis(pyrazol) ligand to construct four new Keggin-based
 compounds: syntheses, structures and properties
;
_journal_issue                   10
_journal_name_full               'RSC Adv.'
_journal_page_first              5774
_journal_paper_doi               10.1039/C6RA25156K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C44 H100 Cu2 N16 O58 Si W12'
_chemical_formula_weight         4142.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 117.176(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   35.318(5)
_cell_length_b                   23.532(5)
_cell_length_c                   23.250(5)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      1.65
_cell_volume                     17190(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.723
_diffrn_reflns_theta_min         1.649
_exptl_absorpt_coefficient_mu    16.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13760
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.083
_exptl_transmission_factor_min   0.071
_refine_diff_density_max         5.769
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         18241
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+686.4167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12596
_reflns_number_total             18259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra25156k2.cif
_cod_data_source_block           compound-3
_cod_database_code               7227484
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.154
_shelx_estimated_absorpt_t_max   0.190
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
W1 W 1.11994(2) 0.30312(2) 0.45926(3) 0.02008(13) Uani 1 1 d . U
Cu1 Cu 0.70441(6) -0.01643(8) 0.38353(9) 0.0266(4) Uani 1 1 d . U
Si1 Si 1.13890(11) 0.28741(15) 0.62095(17) 0.0139(3) Uani 1 1 d . U
O1 O 1.1560(3) 0.2422(4) 0.6804(4) 0.0169(4) Uani 1 1 d . U
C1 C 0.5457(5) -0.2485(7) 0.1470(7) 0.026(3) Uani 1 1 d . U
N1 N 0.5820(4) -0.2525(5) 0.0898(6) 0.023(2) Uani 1 1 d . U
O2 O 1.1695(3) 0.3433(4) 0.6420(4) 0.0161(4) Uani 1 1 d . U
W2 W 1.18018(2) 0.40180(2) 0.72925(3) 0.01892(12) Uani 1 1 d . U
Cu2 Cu 0.91422(5) 0.22386(7) 0.49023(9) 0.0216(4) Uani 1 1 d . U
C2 C 0.5749(4) -0.2038(6) 0.1672(7) 0.024(3) Uani 1 1 d . U
N2 N 0.5503(4) -0.2752(5) 0.1000(6) 0.029(3) Uani 1 1 d . U
O3 O 1.1406(3) 0.2571(4) 0.5595(4) 0.0164(4) Uani 1 1 d . U
W3 W 1.20206(2) 0.22213(3) 0.55782(3) 0.02392(13) Uani 1 1 d . U
C3 C 0.5981(4) -0.2090(7) 0.1321(7) 0.028(3) Uani 1 1 d . U
N3 N 0.6895(4) -0.1308(5) 0.3349(6) 0.029(2) Uani 1 1 d . U
N4 N 0.6758(4) -0.0760(5) 0.3144(6) 0.0238(19) Uani 1 1 d . U
O4 O 1.0906(3) 0.3057(4) 0.6029(4) 0.0147(4) Uani 1 1 d . U
W4 W 1.16080(2) 0.26245(2) 0.78293(3) 0.02110(13) Uani 1 1 d . U
C4 C 0.5125(7) -0.2647(10) 0.1668(10) 0.066(6) Uani 1 1 d . U
H4A H 0.5146 -0.2404 0.2013 0.100 Uiso 1 1 calc R U
H4B H 0.4848 -0.2607 0.1306 0.100 Uiso 1 1 calc R U
H4C H 0.5167 -0.3035 0.1813 0.100 Uiso 1 1 calc R U
W5 W 1.04915(2) 0.36914(2) 0.51877(3) 0.01879(12) Uani 1 1 d . U
C5 C 0.6356(6) -0.1738(9) 0.1381(9) 0.054(5) Uani 1 1 d . U
H5A H 0.6419 -0.1453 0.1707 0.081 Uiso 1 1 calc R U
H5B H 0.6599 -0.1980 0.1499 0.081 Uiso 1 1 calc R U
H5C H 0.6287 -0.1559 0.0974 0.081 Uiso 1 1 calc R U
N5 N 0.7210(5) 0.0390(6) 0.5046(7) 0.045(3) Uani 1 1 d . U
O5 O 1.0723(3) 0.1968(4) 0.6371(5) 0.0205(11) Uani 1 1 d . U
N6 N 0.7306(4) 0.0417(5) 0.4548(6) 0.028(2) Uani 1 1 d . U
W6 W 1.12499(2) 0.15374(2) 0.67831(3) 0.02171(13) Uani 1 1 d . U
C6 C 0.5793(5) -0.1609(7) 0.2184(9) 0.038(3) Uani 1 1 d . U
H6A H 0.5610 -0.1288 0.1971 0.045 Uiso 1 1 calc R U
H6B H 0.5689 -0.1781 0.2464 0.045 Uiso 1 1 calc R U
O6 O 1.1207(3) 0.3955(4) 0.6968(4) 0.0168(10) Uani 1 1 d . U
W7 W 1.06999(2) 0.35217(2) 0.67370(3) 0.01804(12) Uani 1 1 d . U
C7 C 0.6577(5) -0.1690(6) 0.3034(7) 0.026(2) Uani 1 1 d . U
N7 N 0.5723(4) 0.1981(5) 0.4681(6) 0.028(2) Uani 1 1 d . U
O7 O 1.1009(3) 0.4134(4) 0.5517(5) 0.0203(11) Uani 1 1 d . U
W8 W 1.15891(2) 0.42280(2) 0.57539(3) 0.02040(13) Uani 1 1 d . U
C8 C 0.6231(5) -0.1388(6) 0.2597(7) 0.025(2) Uani 1 1 d . U
N8 N 0.5694(4) 0.1514(5) 0.5023(7) 0.033(3) Uani 1 1 d . U
O8 O 1.2438(3) 0.2756(4) 0.7217(5) 0.0238(11) Uani 1 1 d . U
N9 N 0.6197(4) -0.0434(5) 0.3760(6) 0.021(2) Uani 1 1 d . U
W9 W 1.03380(2) 0.24287(2) 0.57060(3) 0.01876(12) Uani 1 1 d . U
C9 C 0.6350(4) -0.0806(6) 0.2682(7) 0.023(2) Uani 1 1 d . U
O9 O 1.0302(3) 0.2905(4) 0.6333(5) 0.0214(9) Uani 1 1 d . U
N10 N 0.6475(4) -0.0008(5) 0.3827(6) 0.025(2) Uani 1 1 d . U
W10 W 1.10214(2) 0.17619(2) 0.50785(3) 0.02218(13) Uani 1 1 d . U
C10 C 0.6639(6) -0.2307(7) 0.3166(10) 0.052(5) Uani 1 1 d . U
H10A H 0.6379 -0.2505 0.2898 0.078 Uiso 1 1 calc R U
H10B H 0.6862 -0.2441 0.3073 0.078 Uiso 1 1 calc R U
H10C H 0.6715 -0.2377 0.3612 0.078 Uiso 1 1 calc R U
O10 O 1.2279(3) 0.2905(4) 0.6027(5) 0.0238(11) Uani 1 1 d . U
W11 W 1.24271(2) 0.34243(3) 0.67289(3) 0.02461(14) Uani 1 1 d . U
C11 C 0.6097(5) -0.0313(7) 0.2322(8) 0.038(4) Uani 1 1 d . U
H11A H 0.5817 -0.0437 0.2019 0.057 Uiso 1 1 calc R U
H11B H 0.6075 -0.0047 0.2619 0.057 Uiso 1 1 calc R U
H11C H 0.6233 -0.0133 0.2095 0.057 Uiso 1 1 calc R U
N11 N 0.7560(5) -0.0311(7) 0.3193(7) 0.052(4) Uani 1 1 d D U
O11 O 1.1700(3) 0.4526(4) 0.6574(5) 0.0225(10) Uani 1 1 d . U
N12 N 0.7616(4) -0.0349(6) 0.3830(6) 0.036(2) Uani 1 1 d D U
W12 W 1.22419(2) 0.20224(3) 0.72804(3) 0.02494(14) Uani 1 1 d . U
C12 C 0.8663(8) 0.0930(8) 0.6378(10) 0.060(5) Uani 1 1 d . U
H12A H 0.8393 0.0863 0.6373 0.089 Uiso 1 1 calc R U
H12B H 0.8760 0.0586 0.6267 0.089 Uiso 1 1 calc R U
H12C H 0.8866 0.1051 0.6802 0.089 Uiso 1 1 calc R U
O12 O 1.1582(3) 0.1650(4) 0.5184(5) 0.0258(10) Uani 1 1 d . U
C13 C 0.8616(6) 0.1372(8) 0.5910(9) 0.041(3) Uani 1 1 d . U
N13 N 0.9397(4) 0.1058(5) 0.5068(7) 0.034(3) Uani 1 1 d . U
O13 O 1.1200(3) 0.1475(4) 0.5923(5) 0.0227(11) Uani 1 1 d . U
N14 N 0.9117(4) 0.1420(5) 0.4624(6) 0.0248(19) Uani 1 1 d . U
C14 C 0.8261(5) 0.1727(7) 0.5534(8) 0.033(3) Uani 1 1 d . U
O14 O 1.0424(3) 0.3916(4) 0.5928(4) 0.0202(9) Uani 1 1 d . U
N15 N 0.8824(4) 0.1999(5) 0.5375(6) 0.031(2) Uani 1 1 d . U
C15 C 0.8420(5) 0.2098(6) 0.5222(7) 0.025(2) Uani 1 1 d . U
O15 O 1.0137(3) 0.3049(4) 0.5109(4) 0.0210(9) Uani 1 1 d . U
N16 N 0.8946(4) 0.1555(6) 0.5812(7) 0.035(3) Uani 1 1 d . U
C16 C 0.8191(5) 0.2562(8) 0.4765(10) 0.046(4) Uani 1 1 d . U
H16A H 0.7904 0.2580 0.4705 0.070 Uiso 1 1 calc R U
H16B H 0.8331 0.2917 0.4937 0.070 Uiso 1 1 calc R U
H16C H 0.8189 0.2490 0.4358 0.070 Uiso 1 1 calc R U
O16 O 1.0937(3) 0.2291(4) 0.4407(4) 0.0230(10) Uani 1 1 d . U
C17 C 0.7832(6) 0.1701(8) 0.5488(9) 0.047(3) Uani 1 1 d . U
H17A H 0.7666 0.2016 0.5224 0.056 Uiso 1 1 calc R U
H17B H 0.7855 0.1752 0.5917 0.056 Uiso 1 1 calc R U
O17 O 1.1067(3) 0.2976(4) 0.7358(4) 0.0186(10) Uani 1 1 d . U
C18 C 0.7592(5) 0.1159(7) 0.5207(8) 0.035(3) Uani 1 1 d . U
O18 O 1.2136(3) 0.2269(4) 0.7978(5) 0.0269(10) Uani 1 1 d . U
C19 C 0.7536(4) 0.0884(6) 0.4632(7) 0.022(2) Uani 1 1 d . U
O19 O 1.1835(3) 0.1408(4) 0.7137(5) 0.0287(10) Uani 1 1 d . U
C20 C 0.7370(6) 0.0835(7) 0.5438(8) 0.040(4) Uani 1 1 d . U
O20 O 1.1502(3) 0.3665(4) 0.5108(4) 0.0209(11) Uani 1 1 d . U
C21 C 0.7303(8) 0.0940(10) 0.6032(11) 0.077(7) Uani 1 1 d . U
H21A H 0.7445 0.1284 0.6241 0.115 Uiso 1 1 calc R U
H21B H 0.7004 0.0975 0.5902 0.115 Uiso 1 1 calc R U
H21C H 0.7417 0.0627 0.6326 0.115 Uiso 1 1 calc R U
O21 O 1.2191(3) 0.4029(4) 0.6127(5) 0.0250(10) Uani 1 1 d . U
C22 C 0.7691(5) 0.1082(6) 0.4160(7) 0.028(3) Uani 1 1 d . U
H22A H 0.7850 0.1427 0.4315 0.043 Uiso 1 1 calc R U
H22B H 0.7870 0.0795 0.4117 0.043 Uiso 1 1 calc R U
H22C H 0.7452 0.1149 0.3747 0.043 Uiso 1 1 calc R U
O22 O 1.0566(3) 0.2113(4) 0.5173(4) 0.0202(11) Uani 1 1 d . U
C23 C 0.5650(4) 0.1774(6) 0.4102(7) 0.025(2) Uani 1 1 d . U
O23 O 1.1730(3) 0.2658(4) 0.4805(5) 0.0246(10) Uani 1 1 d . U
C24 C 0.5592(5) 0.1186(6) 0.4081(7) 0.026(3) Uani 1 1 d . U
O24 O 1.0730(3) 0.3300(4) 0.4709(4) 0.0198(11) Uani 1 1 d . U
C25 C 0.5622(5) 0.1045(6) 0.4688(8) 0.030(3) Uani 1 1 d . U
O25 O 1.1340(3) 0.1900(4) 0.7577(5) 0.0254(10) Uani 1 1 d . U
C26 C 0.5562(6) 0.0477(7) 0.4925(9) 0.045(4) Uani 1 1 d . U
H26A H 0.5513 0.0195 0.4601 0.068 Uiso 1 1 calc R U
H26B H 0.5812 0.0381 0.5314 0.068 Uiso 1 1 calc R U
H26C H 0.5321 0.0493 0.5011 0.068 Uiso 1 1 calc R U
O26 O 1.2356(3) 0.3877(4) 0.7354(5) 0.0247(10) Uani 1 1 d . U
O27 O 1.2146(3) 0.1923(4) 0.6411(5) 0.0248(12) Uani 1 1 d . U
C27 C 0.5498(5) 0.0783(6) 0.3537(8) 0.028(2) Uani 1 1 d . U
H27A H 0.5438 0.1002 0.3152 0.033 Uiso 1 1 calc R U
H27B H 0.5242 0.0573 0.3456 0.033 Uiso 1 1 calc R U
O28 O 1.1837(3) 0.3322(4) 0.7722(4) 0.0192(10) Uani 1 1 d . U
C28 C 0.5625(6) 0.2143(7) 0.3567(9) 0.042(4) Uani 1 1 d . U
H28A H 0.5570 0.1914 0.3196 0.063 Uiso 1 1 calc R U
H28B H 0.5399 0.2414 0.3458 0.063 Uiso 1 1 calc R U
H28C H 0.5890 0.2341 0.3702 0.063 Uiso 1 1 calc R U
O29 O 1.0771(3) 0.1187(4) 0.4611(5) 0.0307(11) Uani 1 1 d . U
C29 C 0.6261(4) 0.0475(6) 0.3754(7) 0.021(2) Uani 1 1 d . U
O30 O 0.9870(3) 0.2054(4) 0.5466(5) 0.0265(11) Uani 1 1 d . U
C30 C 0.5848(4) 0.0362(6) 0.3646(7) 0.022(2) Uani 1 1 d . U
O31 O 1.0130(3) 0.4126(4) 0.4616(5) 0.0255(11) Uani 1 1 d . U
C31 C 0.5818(4) -0.0219(6) 0.3648(7) 0.020(2) Uani 1 1 d . U
O32 O 1.1071(3) 0.3281(4) 0.3830(5) 0.0290(12) Uani 1 1 d . U
C32 C 0.5447(5) -0.0617(6) 0.3517(8) 0.027(3) Uani 1 1 d . U
H32A H 0.5200 -0.0397 0.3447 0.040 Uiso 1 1 calc R U
H32B H 0.5386 -0.0842 0.3141 0.040 Uiso 1 1 calc R U
H32C H 0.5520 -0.0862 0.3883 0.040 Uiso 1 1 calc R U
O33 O 1.1680(3) 0.2682(4) 0.8596(5) 0.0290(12) Uani 1 1 d . U
C33 C 0.6441(5) 0.1048(6) 0.3780(9) 0.034(4) Uani 1 1 d . U
H33A H 0.6229 0.1330 0.3715 0.052 Uiso 1 1 calc R U
H33B H 0.6682 0.1104 0.4195 0.052 Uiso 1 1 calc R U
H33C H 0.6529 0.1082 0.3447 0.052 Uiso 1 1 calc R U
O34 O 1.1075(3) 0.0896(4) 0.6890(5) 0.0313(11) Uani 1 1 d . U
C34 C 0.8819(5) 0.1093(6) 0.4181(8) 0.028(3) Uani 1 1 d . U
C35 C 0.8902(5) 0.0524(7) 0.4353(9) 0.040(3) Uani 1 1 d . U
O35 O 1.1597(3) 0.4839(4) 0.5354(5) 0.0294(11) Uani 1 1 d . U
C36 C 0.9279(6) 0.0511(7) 0.4929(11) 0.055(5) Uani 1 1 d . U
O36 O 1.2957(3) 0.3532(4) 0.6967(6) 0.0348(12) Uani 1 1 d . U
C37 C 0.8461(5) 0.1352(8) 0.3610(8) 0.045(4) Uani 1 1 d . U
H37A H 0.8278 0.1057 0.3341 0.067 Uiso 1 1 calc R U
H37B H 0.8304 0.1598 0.3751 0.067 Uiso 1 1 calc R U
H37C H 0.8571 0.1567 0.3368 0.067 Uiso 1 1 calc R U
O37 O 1.2416(3) 0.1914(5) 0.5463(5) 0.0355(12) Uani 1 1 d . U
C38 C 0.8678(6) -0.0009(8) 0.3995(13) 0.065(4) Uani 1 1 d . U
H38A H 0.8697 -0.0016 0.3592 0.078 Uiso 1 1 calc R U
H38B H 0.8841 -0.0330 0.4248 0.078 Uiso 1 1 calc R U
O38 O 1.2699(3) 0.1650(5) 0.7679(5) 0.0350(12) Uani 1 1 d . U
C39 C 0.9564(8) 0.0051(8) 0.5350(14) 0.100(10) Uani 1 1 d . U
H39A H 0.9436 -0.0312 0.5189 0.151 Uiso 1 1 calc R U
H39B H 0.9835 0.0072 0.5347 0.151 Uiso 1 1 calc R U
H39C H 0.9604 0.0100 0.5784 0.151 Uiso 1 1 calc R U
O39 O 1.0475(3) 0.3852(4) 0.7161(5) 0.0255(11) Uani 1 1 d . U
C40 C 0.7897(6) -0.0169(9) 0.3148(11) 0.055(4) Uani 1 1 d . U
O40 O 1.1919(3) 0.4508(4) 0.7897(5) 0.0270(12) Uani 1 1 d . U
C41 C 0.8232(5) -0.0112(7) 0.3837(10) 0.044(3) Uani 1 1 d . U
C42 C 0.8027(5) -0.0219(8) 0.4183(10) 0.048(4) Uani 1 1 d . U
C43 C 0.8217(6) -0.0243(8) 0.4868(9) 0.055(4) Uani 1 1 d . U
H43A H 0.8003 -0.0327 0.5001 0.082 Uiso 1 1 calc R U
H43B H 0.8430 -0.0535 0.5021 0.082 Uiso 1 1 calc R U
H43C H 0.8346 0.0117 0.5044 0.082 Uiso 1 1 calc R U
C44 C 0.7907(9) -0.0091(12) 0.2518(12) 0.087(7) Uani 1 1 d . U
H44A H 0.8189 0.0015 0.2596 0.131 Uiso 1 1 calc R U
H44B H 0.7828 -0.0440 0.2278 0.131 Uiso 1 1 calc R U
H44C H 0.7711 0.0203 0.2273 0.131 Uiso 1 1 calc R U
O1W O 0.7183(4) -0.0918(5) 0.4728(6) 0.050(3) Uiso 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'
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'
Cu Cu 0.3201 1.2651 '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
O32 W1 O24 101.3(4) . .
O32 W1 O20 100.9(4) . .
O24 W1 O20 85.7(4) . .
O32 W1 O23 100.9(4) . .
O24 W1 O23 157.8(4) . .
O20 W1 O23 89.7(4) . .
O32 W1 O16 101.8(4) . .
O24 W1 O16 88.3(4) . .
O20 W1 O16 157.3(4) . .
O23 W1 O16 87.6(4) . .
O32 W1 O3 172.0(4) . .
O24 W1 O3 84.8(3) . .
O20 W1 O3 84.6(3) . .
O23 W1 O3 73.2(4) . .
O16 W1 O3 73.0(3) . .
N6 Cu1 N4 176.6(5) . .
N6 Cu1 N10 88.0(5) . .
N4 Cu1 N10 89.1(5) . .
N6 Cu1 N12 93.7(5) . .
N4 Cu1 N12 89.0(5) . .
N10 Cu1 N12 178.1(5) . .
O4 Si1 O3 110.3(5) . .
O4 Si1 O1 109.5(5) . .
O3 Si1 O1 108.1(5) . .
O4 Si1 O2 109.9(5) . .
O3 Si1 O2 109.4(5) . .
O1 Si1 O2 109.6(5) . .
Si1 O1 W12 124.7(5) . .
Si1 O1 W6 125.1(5) . .
W12 O1 W6 91.3(3) . .
Si1 O1 W4 123.7(5) . .
W12 O1 W4 91.1(3) . .
W6 O1 W4 91.0(3) . .
N2 C1 C2 106.6(13) . .
N2 C1 C4 122.6(14) . .
C2 C1 C4 130.7(14) . .
C3 N1 N2 106.1(11) . .
C3 N1 Cu2 134.5(10) . 4_645
N2 N1 Cu2 117.7(9) . 4_645
Si1 O2 W2 123.9(5) . .
Si1 O2 W11 124.9(5) . .
W2 O2 W11 91.2(3) . .
Si1 O2 W8 124.1(5) . .
W2 O2 W8 91.0(3) . .
W11 O2 W8 91.8(3) . .
O40 W2 O6 100.8(4) . .
O40 W2 O28 102.5(4) . .
O6 W2 O28 86.3(4) . .
O40 W2 O26 101.5(4) . .
O6 W2 O26 157.6(4) . .
O28 W2 O26 89.5(4) . .
O40 W2 O11 99.8(4) . .
O6 W2 O11 88.2(4) . .
O28 W2 O11 157.7(4) . .
O26 W2 O11 87.3(4) . .
O40 W2 O2 172.1(4) . .
O6 W2 O2 84.1(3) . .
O28 W2 O2 83.9(3) . .
O26 W2 O2 73.6(4) . .
O11 W2 O2 74.0(3) . .
N15 Cu2 N1 152.9(5) . 4_655
N15 Cu2 N14 87.3(5) . .
N1 Cu2 N14 88.8(5) 4_655 .
N15 Cu2 N7 93.5(5) . 7_656
N1 Cu2 N7 95.3(5) 4_655 7_656
N14 Cu2 N7 169.1(5) . 7_656
N15 Cu2 O30 113.2(5) . .
N1 Cu2 O30 92.8(4) 4_655 .
N14 Cu2 O30 83.1(4) . .
N7 Cu2 O30 86.7(4) 7_656 .
C1 C2 C3 106.0(13) . .
C1 C2 C6 124.4(13) . .
C3 C2 C6 129.6(13) . .
C1 N2 N1 112.1(12) . .
Si1 O3 W10 124.5(5) . .
Si1 O3 W3 125.3(5) . .
W10 O3 W3 91.8(3) . .
Si1 O3 W1 123.2(5) . .
W10 O3 W1 91.2(3) . .
W3 O3 W1 90.9(3) . .
O37 W3 O27 100.2(5) . .
O37 W3 O10 102.9(5) . .
O27 W3 O10 85.6(4) . .
O37 W3 O23 102.0(5) . .
O27 W3 O23 157.8(4) . .
O10 W3 O23 88.7(4) . .
O37 W3 O12 99.7(5) . .
O27 W3 O12 89.4(4) . .
O10 W3 O12 157.4(4) . .
O23 W3 O12 87.6(4) . .
O37 W3 O3 171.3(4) . .
O27 W3 O3 84.2(4) . .
O10 W3 O3 84.8(3) . .
O23 W3 O3 73.9(3) . .
O12 W3 O3 72.7(3) . .
N1 C3 C2 109.1(13) . .
N1 C3 C5 122.8(13) . .
C2 C3 C5 128.2(14) . .
C7 N3 N4 110.9(12) . .
C9 N4 N3 106.1(11) . .
C9 N4 Cu1 130.7(10) . .
N3 N4 Cu1 113.7(9) . .
Si1 O4 W9 124.6(5) . .
Si1 O4 W7 124.6(5) . .
W9 O4 W7 91.4(3) . .
Si1 O4 W5 124.3(5) . .
W9 O4 W5 91.0(3) . .
W7 O4 W5 90.7(3) . .
O33 W4 O28 101.6(4) . .
O33 W4 O17 101.6(4) . .
O28 W4 O17 85.7(4) . .
O33 W4 O25 102.2(4) . .
O28 W4 O25 156.2(4) . .
O17 W4 O25 89.1(4) . .
O33 W4 O18 100.3(5) . .
O28 W4 O18 87.9(4) . .
O17 W4 O18 158.0(4) . .
O25 W4 O18 88.3(4) . .
O33 W4 O1 171.9(4) . .
O28 W4 O1 83.1(3) . .
O17 W4 O1 85.2(3) . .
O25 W4 O1 73.3(4) . .
O18 W4 O1 73.2(4) . .
O31 W5 O14 100.4(4) . .
O31 W5 O24 102.0(4) . .
O14 W5 O24 157.6(4) . .
O31 W5 O15 100.1(4) . .
O14 W5 O15 87.6(4) . .
O24 W5 O15 90.4(4) . .
O31 W5 O7 102.8(4) . .
O14 W5 O7 88.7(4) . .
O24 W5 O7 84.4(4) . .
O15 W5 O7 157.1(4) . .
O31 W5 O4 170.8(4) . .
O14 W5 O4 73.4(3) . .
O24 W5 O4 84.6(3) . .
O15 W5 O4 73.2(3) . .
O7 W5 O4 84.0(3) . .
N6 N5 C20 110.9(13) . .
W9 O5 W6 151.8(5) . .
C19 N6 N5 106.9(12) . .
C19 N6 Cu1 134.6(10) . .
N5 N6 Cu1 118.2(9) . .
O34 W6 O19 101.2(5) . .
O34 W6 O25 99.5(5) . .
O19 W6 O25 89.1(4) . .
O34 W6 O13 102.6(5) . .
O19 W6 O13 90.3(4) . .
O25 W6 O13 157.6(4) . .
O34 W6 O5 101.9(5) . .
O19 W6 O5 156.9(4) . .
O25 W6 O5 86.7(4) . .
O13 W6 O5 85.1(4) . .
O34 W6 O1 171.3(4) . .
O19 W6 O1 73.9(4) . .
O25 W6 O1 73.5(4) . .
O13 W6 O1 84.8(3) . .
O5 W6 O1 83.1(3) . .
C8 C6 C2 116.3(12) . .
W2 O6 W7 152.1(5) . .
O39 W7 O6 102.6(4) . .
O39 W7 O14 100.6(4) . .
O6 W7 O14 90.5(4) . .
O39 W7 O17 101.6(4) . .
O6 W7 O17 85.5(4) . .
O14 W7 O17 157.7(4) . .
O39 W7 O9 101.2(4) . .
O6 W7 O9 156.0(4) . .
O14 W7 O9 87.5(4) . .
O17 W7 O9 87.4(4) . .
O39 W7 O4 171.5(4) . .
O6 W7 O4 84.0(3) . .
O14 W7 O4 73.7(3) . .
O17 W7 O4 84.1(3) . .
O9 W7 O4 72.5(3) . .
N3 C7 C8 106.9(13) . .
N3 C7 C10 121.9(15) . .
C8 C7 C10 131.1(15) . .
C23 N7 N8 104.8(11) . .
C23 N7 Cu2 134.8(10) . 7_656
N8 N7 Cu2 120.3(10) . 7_656
W8 O7 W5 152.7(5) . .
O35 W8 O7 103.0(4) . .
O35 W8 O11 100.8(4) . .
O7 W8 O11 92.0(4) . .
O35 W8 O20 101.0(4) . .
O7 W8 O20 85.7(4) . .
O11 W8 O20 158.1(4) . .
O35 W8 O21 99.1(5) . .
O7 W8 O21 157.5(4) . .
O11 W8 O21 87.6(4) . .
O20 W8 O21 86.3(4) . .
O35 W8 O2 170.5(4) . .
O7 W8 O2 85.6(3) . .
O11 W8 O2 74.6(3) . .
O20 W8 O2 83.5(3) . .
O21 W8 O2 72.7(3) . .
C7 C8 C9 106.8(13) . .
C7 C8 C6 127.1(14) . .
C9 C8 C6 125.5(14) . .
C25 N8 N7 111.8(13) . .
W12 O8 W11 151.7(5) . .
C31 N9 N10 110.3(11) . .
O30 W9 O5 101.5(4) . .
O30 W9 O9 99.2(4) . .
O5 W9 O9 89.2(4) . .
O30 W9 O22 102.5(4) . .
O5 W9 O22 87.0(4) . .
O9 W9 O22 158.2(4) . .
O30 W9 O15 99.9(4) . .
O5 W9 O15 158.6(4) . .
O9 W9 O15 88.5(4) . .
O22 W9 O15 87.3(4) . .
O30 W9 O4 171.0(4) . .
O5 W9 O4 84.7(3) . .
O9 W9 O4 74.1(3) . .
O22 W9 O4 84.3(3) . .
O15 W9 O4 74.2(3) . .
N4 C9 C8 109.2(13) . .
N4 C9 C11 122.6(13) . .
C8 C9 C11 128.1(14) . .
W9 O9 W7 121.9(5) . .
C29 N10 N9 106.2(11) . .
C29 N10 Cu1 130.9(10) . .
N9 N10 Cu1 121.7(9) . .
O29 W10 O13 102.1(4) . .
O29 W10 O12 100.3(5) . .
O13 W10 O12 89.0(4) . .
O29 W10 O22 101.4(5) . .
O13 W10 O22 86.1(4) . .
O12 W10 O22 158.3(4) . .
O29 W10 O16 98.8(4) . .
O13 W10 O16 159.1(4) . .
O12 W10 O16 87.7(4) . .
O22 W10 O16 89.3(4) . .
O29 W10 O3 170.5(4) . .
O13 W10 O3 85.2(4) . .
O12 W10 O3 73.6(4) . .
O22 W10 O3 84.9(3) . .
O16 W10 O3 74.1(4) . .
W11 O10 W3 152.0(5) . .
O36 W11 O26 100.1(5) . .
O36 W11 O10 101.8(5) . .
O26 W11 O10 157.9(4) . .
O36 W11 O21 100.1(5) . .
O26 W11 O21 88.6(4) . .
O10 W11 O21 89.6(4) . .
O36 W11 O8 101.8(5) . .
O26 W11 O8 88.9(4) . .
O10 W11 O8 84.5(4) . .
O21 W11 O8 158.0(4) . .
O36 W11 O2 170.9(4) . .
O26 W11 O2 73.6(3) . .
O10 W11 O2 84.8(3) . .
O21 W11 O2 73.5(3) . .
O8 W11 O2 84.9(3) . .
C40 N11 N12 114.3(16) . .
W8 O11 W2 120.4(5) . .
C42 N12 N11 102.9(14) . .
C42 N12 Cu1 137.4(12) . .
N11 N12 Cu1 108.9(9) . .
O38 W12 O8 102.9(5) . .
O38 W12 O27 100.4(5) . .
O8 W12 O27 85.6(4) . .
O38 W12 O18 101.5(5) . .
O8 W12 O18 90.6(4) . .
O27 W12 O18 158.0(4) . .
O38 W12 O19 98.8(5) . .
O8 W12 O19 158.2(4) . .
O27 W12 O19 88.2(4) . .
O18 W12 O19 87.4(4) . .
O38 W12 O1 170.1(4) . .
O8 W12 O1 86.0(3) . .
O27 W12 O1 84.3(4) . .
O18 W12 O1 73.9(4) . .
O19 W12 O1 72.5(4) . .
W10 O12 W3 121.9(5) . .
N16 C13 C14 107.1(14) . .
N16 C13 C12 122.5(18) . .
C14 C13 C12 130.0(17) . .
C36 N13 N14 112.4(13) . .
W10 O13 W6 151.4(5) . .
C34 N14 N13 105.7(12) . .
C34 N14 Cu2 134.7(10) . .
N13 N14 Cu2 116.4(9) . .
C15 C14 C13 103.4(13) . .
C15 C14 C17 129.0(17) . .
C13 C14 C17 127.5(16) . .
W5 O14 W7 122.2(5) . .
C15 N15 N16 105.5(12) . .
C15 N15 Cu2 128.0(11) . .
N16 N15 Cu2 124.0(10) . .
N15 C15 C14 112.8(14) . .
N15 C15 C16 119.6(13) . .
C14 C15 C16 127.6(14) . .
W9 O15 W5 121.5(5) . .
C13 N16 N15 111.1(14) . .
W10 O16 W1 121.7(5) . .
C14 C17 C18 115.1(14) . .
W4 O17 W7 151.3(5) . .
C20 C18 C19 105.0(13) . .
C20 C18 C17 127.7(14) . .
C19 C18 C17 127.2(14) . .
W12 O18 W4 121.9(5) . .
N6 C19 C18 109.2(13) . .
N6 C19 C22 123.4(13) . .
C18 C19 C22 127.4(13) . .
W6 O19 W12 122.2(5) . .
N5 C20 C18 107.9(14) . .
N5 C20 C21 123.7(15) . .
C18 C20 C21 128.3(15) . .
W1 O20 W8 151.2(5) . .
W11 O21 W8 122.0(5) . .
W9 O22 W10 150.5(5) . .
N7 C23 C24 110.8(13) . .
N7 C23 C28 122.5(13) . .
C24 C23 C28 126.7(14) . .
W1 O23 W3 122.0(5) . .
C25 C24 C23 104.8(13) . .
C25 C24 C27 125.9(13) . .
C23 C24 C27 129.2(14) . .
W1 O24 W5 152.4(5) . .
N8 C25 C24 107.7(13) . .
N8 C25 C26 123.8(14) . .
C24 C25 C26 128.5(14) . .
W4 O25 W6 122.1(5) . .
W11 O26 W2 121.6(5) . .
W12 O27 W3 151.2(5) . .
C24 C27 C30 115.2(12) . .
W2 O28 W4 152.7(5) . .
N10 C29 C30 110.3(12) . .
N10 C29 C33 124.4(13) . .
C30 C29 C33 125.4(13) . .
W9 O30 Cu2 137.2(5) . .
C31 C30 C29 105.5(12) . .
C31 C30 C27 126.5(13) . .
C29 C30 C27 128.1(13) . .
N9 C31 C30 107.8(12) . .
N9 C31 C32 119.9(12) . .
C30 C31 C32 132.2(13) . .
N14 C34 C35 110.3(14) . .
N14 C34 C37 120.3(14) . .
C35 C34 C37 129.4(15) . .
C34 C35 C36 106.3(14) . .
C34 C35 C38 130.6(18) . .
C36 C35 C38 122.8(17) . .
N13 C36 C35 105.3(15) . .
N13 C36 C39 119.5(17) . .
C35 C36 C39 135.0(18) . .
C41 C38 C35 120.5(15) . .
N11 C40 C44 123(2) . .
N11 C40 C41 104.3(17) . .
C44 C40 C41 132.4(19) . .
C42 C41 C38 134(2) . .
C42 C41 C40 104.2(16) . .
C38 C41 C40 121.1(19) . .
C41 C42 N12 114.2(18) . .
C41 C42 C43 125.3(18) . .
N12 C42 C43 120.3(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O32 1.721(10) .
W1 O24 1.904(9) .
W1 O20 1.907(9) .
W1 O23 1.918(9) .
W1 O16 1.926(9) .
W1 O3 2.364(9) .
Cu1 N6 2.019(12) .
Cu1 N4 2.021(12) .
Cu1 N10 2.036(12) .
Cu1 N12 2.073(12) .
Si1 O4 1.618(9) .
Si1 O3 1.623(9) .
Si1 O1 1.625(9) .
Si1 O2 1.629(9) .
O1 W12 2.340(9) .
O1 W6 2.344(9) .
O1 W4 2.361(9) .
C1 N2 1.332(19) .
C1 C2 1.39(2) .
C1 C4 1.49(2) .
N1 C3 1.350(18) .
N1 N2 1.355(17) .
N1 Cu2 2.005(12) 4_645
O2 W2 2.336(9) .
O2 W11 2.346(9) .
O2 W8 2.347(9) .
W2 O40 1.717(9) .
W2 O6 1.887(9) .
W2 O28 1.893(9) .
W2 O26 1.924(9) .
W2 O11 1.950(9) .
Cu2 N15 1.978(12) .
Cu2 N1 2.005(12) 4_655
Cu2 N14 2.021(12) .
Cu2 N7 2.029(12) 7_656
Cu2 O30 2.332(10) .
C2 C3 1.402(19) .
C2 C6 1.51(2) .
O3 W10 2.328(9) .
O3 W3 2.337(9) .
W3 O37 1.699(10) .
W3 O27 1.912(10) .
W3 O10 1.907(10) .
W3 O23 1.912(10) .
W3 O12 1.937(10) .
C3 C5 1.51(2) .
N3 C7 1.364(18) .
N3 N4 1.384(16) .
N4 C9 1.352(18) .
O4 W9 2.322(8) .
O4 W7 2.352(8) .
O4 W5 2.363(8) .
W4 O33 1.686(10) .
W4 O28 1.896(9) .
W4 O17 1.904(9) .
W4 O25 1.909(10) .
W4 O18 1.925(10) .
W5 O31 1.700(9) .
W5 O14 1.917(9) .
W5 O24 1.913(9) .
W5 O15 1.918(9) .
W5 O7 1.932(9) .
N5 N6 1.347(17) .
N5 C20 1.33(2) .
O5 W9 1.870(9) .
O5 W6 1.943(9) .
N6 C19 1.327(18) .
W6 O34 1.690(10) .
W6 O19 1.867(10) .
W6 O25 1.924(10) .
W6 O13 1.930(10) .
C6 C8 1.49(2) .
O6 W7 1.911(9) .
W7 O39 1.708(9) .
W7 O14 1.916(9) .
W7 O17 1.924(9) .
W7 O9 1.938(9) .
C7 C8 1.38(2) .
C7 C10 1.48(2) .
N7 C23 1.340(19) .
N7 N8 1.389(17) .
N7 Cu2 2.029(12) 7_656
O7 W8 1.876(9) .
W8 O35 1.720(9) .
W8 O11 1.897(9) .
W8 O20 1.918(9) .
W8 O21 1.949(10) .
C8 C9 1.42(2) .
N8 C25 1.307(19) .
O8 W12 1.890(10) .
O8 W11 1.930(10) .
N9 C31 1.338(17) .
N9 N10 1.361(15) .
W9 O30 1.726(9) .
W9 O9 1.889(9) .
W9 O22 1.909(9) .
W9 O15 1.913(9) .
C9 C11 1.47(2) .
N10 C29 1.332(17) .
W10 O29 1.707(10) .
W10 O13 1.892(9) .
W10 O12 1.897(10) .
W10 O22 1.909(9) .
W10 O16 1.912(9) .
O10 W11 1.911(10) .
W11 O36 1.711(10) .
W11 O26 1.909(10) .
W11 O21 1.901(10) .
N11 C40 1.28(2) .
N11 N12 1.404(15) .
N12 C42 1.34(2) .
W12 O38 1.693(10) .
W12 O27 1.904(10) .
W12 O18 1.914(10) .
W12 O19 1.957(10) .
C12 C13 1.46(2) .
C13 N16 1.36(2) .
C13 C14 1.43(2) .
N13 C36 1.35(2) .
N13 N14 1.355(16) .
N14 C34 1.330(18) .
C14 C15 1.41(2) .
C14 C17 1.47(2) .
N15 C15 1.324(18) .
N15 N16 1.382(17) .
C15 C16 1.48(2) .
C17 C18 1.51(2) .
C18 C20 1.37(2) .
C18 C19 1.41(2) .
C19 C22 1.51(2) .
C20 C21 1.52(2) .
C23 C24 1.40(2) .
C23 C28 1.49(2) .
C24 C25 1.41(2) .
C24 C27 1.49(2) .
C25 C26 1.50(2) .
C27 C30 1.515(19) .
C29 C30 1.387(19) .
C29 C33 1.480(19) .
C30 C31 1.373(19) .
C31 C32 1.526(18) .
C34 C35 1.39(2) .
C34 C37 1.48(2) .
C35 C36 1.39(3) .
C35 C38 1.51(2) .
C36 C39 1.50(3) .
C38 C41 1.46(2) .
C40 C44 1.50(3) .
C40 C41 1.50(3) .
C41 C42 1.33(3) .
C42 C43 1.42(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.534 0.250 678 350 ' '
2 0.000 0.966 -0.250 678 350 ' '
3 1.000 0.034 0.250 675 349 ' '
4 0.500 0.466 -0.250 675 349 ' '
