#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/50/7035030.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_7035030
loop_
_publ_author_name
'Suzuki, Kosuke'
'Sato, Rinta'
'Minato, Takuo'
'Shinoe, Masahiro'
'Yamaguchi, Kazuya'
'Mizuno, Noritaka'
_publ_section_title
;
 A cascade approach to hetero-pentanuclear manganese-oxide clusters in
 polyoxometalates and their single-molecule magnet properties.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14220
_journal_page_last               14226
_journal_paper_doi               10.1039/c5dt01363a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C124 Cl12 Cu N7 O70 Si2 W18'
_chemical_formula_weight         6561.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.2098(5)
_cell_angle_beta                 92.3267(5)
_cell_angle_gamma                98.2091(6)
_cell_formula_units_Z            1
_cell_length_a                   14.62560(10)
_cell_length_b                   18.7678(2)
_cell_length_c                   19.1230(2)
_cell_measurement_temperature    123(2)
_cell_volume                     4943.60(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_number            15244
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         24.255
_diffrn_reflns_theta_min         1.880
_exptl_absorpt_coefficient_mu    10.773
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2946
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         6.957
_refine_diff_density_min         -3.754
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         15244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+202.4708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14889
_reflns_number_total             15244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01363a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7035023--7035031.cif.'
_cod_database_code               7035030
_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   0.412
_shelx_estimated_absorpt_t_max   0.615
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
W1 W 0.81171(4) 0.37476(3) 0.47838(3) 0.03568(16) Uani 1 1 d . .
W2 W 0.85464(4) 0.52250(3) 0.62776(3) 0.02586(14) Uani 1 1 d . .
W3 W 1.05362(4) 0.53919(4) 0.75697(3) 0.04093(18) Uani 1 1 d . .
W4 W 1.18496(5) 0.40877(3) 0.72753(3) 0.04319(18) Uani 1 1 d . .
W5 W 1.13627(5) 0.24439(3) 0.56314(3) 0.04432(19) Uani 1 1 d . .
W6 W 0.95662(3) 0.22657(3) 0.44827(3) 0.02441(13) Uani 1 1 d . .
W7 W 0.79684(4) 0.24601(3) 0.59476(3) 0.02883(14) Uani 1 1 d . .
W8 W 0.84491(4) 0.39542(3) 0.74514(3) 0.02568(14) Uani 1 1 d . .
W9 W 0.97830(4) 0.26058(3) 0.71403(3) 0.03442(16) Uani 1 1 d . .
Cu1 Cu 1.0000 0.5000 0.5000 0.0226(4) Uani 1 2 d S P
Si1 Si 0.9934(2) 0.38069(17) 0.60521(16) 0.0172(6) Uani 1 1 d . .
O1 O 0.8862(6) 0.4426(5) 0.4375(5) 0.0287(19) Uani 1 1 d . .
O2 O 0.9203(6) 0.5683(5) 0.5610(4) 0.0244(18) Uani 1 1 d . .
O3 O 1.1494(7) 0.5872(5) 0.7082(5) 0.031(2) Uani 1 1 d . .
O4 O 1.2623(6) 0.4783(5) 0.6873(5) 0.031(2) Uani 1 1 d . .
O5 O 1.2049(6) 0.2833(5) 0.4933(5) 0.031(2) Uani 1 1 d . .
O6 O 1.0562(6) 0.2765(5) 0.3976(4) 0.0268(19) Uani 1 1 d . .
O7 O 0.7208(7) 0.3470(5) 0.4119(6) 0.041(2) Uani 1 1 d . .
O8 O 0.7896(7) 0.5917(5) 0.6622(5) 0.033(2) Uani 1 1 d . .
O9 O 1.0547(6) 0.6148(5) 0.8335(5) 0.032(2) Uani 1 1 d . .
O10 O 1.2691(6) 0.3944(5) 0.7839(5) 0.036(2) Uani 1 1 d . .
O11 O 1.2054(6) 0.1809(5) 0.5704(5) 0.030(2) Uani 1 1 d . .
O12 O 0.9140(6) 0.1527(5) 0.3721(5) 0.030(2) Uani 1 1 d . .
O13 O 0.7702(6) 0.4602(5) 0.5461(5) 0.0269(19) Uani 1 1 d . .
O14 O 0.9631(6) 0.5560(5) 0.6926(4) 0.0251(18) Uani 1 1 d . .
O15 O 1.1452(6) 0.4943(5) 0.7943(4) 0.0240(18) Uani 1 1 d . .
O16 O 1.1914(6) 0.3311(5) 0.6397(5) 0.0277(19) Uani 1 1 d . .
O17 O 1.0529(6) 0.1822(5) 0.4812(4) 0.0238(18) Uani 1 1 d . .
O18 O 0.8882(6) 0.3006(5) 0.4378(4) 0.0268(19) Uani 1 1 d . .
O19 O 0.9309(5) 0.4272(4) 0.5677(4) 0.0177(16) Uani 1 1 d . .
O20 O 1.0725(5) 0.4379(4) 0.6646(4) 0.0183(16) Uani 1 1 d . .
O21 O 1.0357(5) 0.3177(4) 0.5438(4) 0.0192(16) Uani 1 1 d . .
O22 O 0.9249(5) 0.3361(4) 0.6497(4) 0.0172(16) Uani 1 1 d . .
O23 O 0.7739(6) 0.3128(5) 0.5400(5) 0.0266(19) Uani 1 1 d . .
O24 O 0.8151(6) 0.4553(5) 0.6836(4) 0.0229(17) Uani 1 1 d . .
O25 O 0.9552(6) 0.4683(5) 0.7787(4) 0.0261(19) Uani 1 1 d . .
O26 O 1.0824(6) 0.3399(5) 0.7496(4) 0.0228(18) Uani 1 1 d . .
O27 O 1.0463(6) 0.2235(5) 0.6314(5) 0.0266(19) Uani 1 1 d . .
O28 O 0.8763(5) 0.2075(4) 0.5180(5) 0.0228(17) Uani 1 1 d . .
O29 O 0.7556(6) 0.3115(5) 0.6814(4) 0.0241(18) Uani 1 1 d . .
O30 O 0.9024(6) 0.3239(5) 0.7786(4) 0.0239(18) Uani 1 1 d . .
O31 O 0.8645(6) 0.2039(5) 0.6562(5) 0.0252(18) Uani 1 1 d . .
O32 O 0.7019(7) 0.1780(5) 0.5678(5) 0.037(2) Uani 1 1 d . .
O33 O 0.7767(6) 0.4230(5) 0.8162(5) 0.032(2) Uani 1 1 d . .
O34 O 0.9963(7) 0.2018(6) 0.7649(6) 0.043(3) Uani 1 1 d . .
O1W O 0.2677(8) 0.4363(7) 0.5396(6) 0.051(3) Uiso 1 1 d . .
N101 N 0.2200(8) 0.8238(7) 0.8207(7) 0.038(3) Uiso 1 1 d . .
C101 C 0.2948(16) 0.7943(13) 0.8570(12) 0.073(6) Uiso 1 1 d . .
C102 C 0.2959(17) 0.7110(14) 0.8318(14) 0.082(6) Uiso 1 1 d . .
C103 C 0.3811(19) 0.6909(16) 0.8655(15) 0.092(7) Uiso 1 1 d . .
C104 C 0.367(2) 0.6150(18) 0.8683(17) 0.108(9) Uiso 1 1 d . .
C111 C 0.2349(14) 0.8081(11) 0.7364(11) 0.060(5) Uiso 1 1 d . .
C112 C 0.3269(15) 0.8381(12) 0.7180(12) 0.069(5) Uiso 1 1 d . .
C113 C 0.3286(14) 0.8425(11) 0.6417(11) 0.060(5) Uiso 1 1 d . .
C114 C 0.415(3) 0.861(2) 0.614(2) 0.139(13) Uiso 1 1 d . .
C121 C 0.2274(13) 0.9062(11) 0.8568(11) 0.059(5) Uiso 1 1 d . .
C122 C 0.1992(17) 0.9301(14) 0.9334(13) 0.080(6) Uiso 1 1 d . .
C123 C 0.2104(17) 1.0126(14) 0.9670(14) 0.081(6) Uiso 1 1 d . .
C124 C 0.184(3) 1.044(2) 1.042(2) 0.140(13) Uiso 1 1 d . .
C131 C 0.1256(13) 0.7781(11) 0.8230(10) 0.057(4) Uiso 1 1 d . .
C132 C 0.0447(13) 0.8078(11) 0.7953(10) 0.056(4) Uiso 1 1 d . .
C133 C -0.0477(14) 0.7551(11) 0.7981(11) 0.060(5) Uiso 1 1 d . .
C134 C -0.1285(13) 0.7880(11) 0.7742(10) 0.057(4) Uiso 1 1 d . .
N201 N 0.7866(8) 0.9793(6) 0.6373(6) 0.030(2) Uiso 1 1 d . .
C201 C 0.7209(10) 1.0368(8) 0.6547(8) 0.034(3) Uiso 1 1 d . .
C202 C 0.6303(11) 1.0157(9) 0.6046(9) 0.045(4) Uiso 1 1 d . .
C203 C 0.5637(13) 1.0720(10) 0.6416(10) 0.054(4) Uiso 1 1 d . .
C204 C 0.4791(18) 1.0633(15) 0.5911(14) 0.088(7) Uiso 1 1 d . .
C211 C 0.7411(10) 0.9021(8) 0.6426(8) 0.039(3) Uiso 1 1 d . .
C212 C 0.7015(12) 0.9024(10) 0.7145(10) 0.050(4) Uiso 1 1 d . .
C213 C 0.6505(15) 0.8210(12) 0.7048(12) 0.068(5) Uiso 1 1 d . .
C214 C 0.605(2) 0.8192(16) 0.7794(16) 0.097(8) Uiso 1 1 d . .
C221 C 0.8700(10) 1.0142(8) 0.6944(8) 0.034(3) Uiso 1 1 d . .
C222 C 0.9452(10) 0.9653(8) 0.6895(8) 0.036(3) Uiso 1 1 d . .
C223 C 1.0298(12) 1.0108(10) 0.7429(9) 0.049(4) Uiso 1 1 d . .
C224 C 1.0085(14) 1.0330(11) 0.8239(11) 0.061(5) Uiso 1 1 d . .
C231 C 0.8140(9) 0.9631(8) 0.5593(7) 0.031(3) Uiso 1 1 d . .
C232 C 0.8681(10) 1.0308(8) 0.5417(8) 0.038(3) Uiso 1 1 d . .
C233 C 0.8794(10) 1.0094(8) 0.4580(8) 0.039(3) Uiso 1 1 d . .
C234 C 0.7882(12) 1.0008(10) 0.4114(10) 0.053(4) Uiso 1 1 d . .
N301 N 0.5472(9) 0.4727(7) 0.7263(7) 0.039(3) Uiso 1 1 d . .
C301 C 0.6391(10) 0.5198(8) 0.7634(8) 0.036(3) Uiso 1 1 d . .
C302 C 0.6316(11) 0.5948(9) 0.8203(9) 0.045(4) Uiso 1 1 d . .
C303 C 0.7288(12) 0.6378(10) 0.8493(10) 0.052(4) Uiso 1 1 d . .
C304 C 0.7235(15) 0.7142(12) 0.9105(12) 0.068(5) Uiso 1 1 d . .
C311 C 0.4939(12) 0.5157(9) 0.6888(9) 0.047(4) Uiso 1 1 d . .
C312 C 0.5432(14) 0.5461(11) 0.6339(11) 0.059(5) Uiso 1 1 d . .
C313 C 0.4804(15) 0.5895(12) 0.6007(11) 0.066(5) Uiso 1 1 d . .
C314 C 0.523(2) 0.6274(18) 0.5527(17) 0.106(9) Uiso 1 1 d . .
C321 C 0.5707(12) 0.4015(9) 0.6717(9) 0.047(4) Uiso 1 1 d . .
C322 C 0.4846(13) 0.3473(10) 0.6284(10) 0.054(4) Uiso 1 1 d . .
C323 C 0.5168(15) 0.2757(12) 0.5842(12) 0.069(5) Uiso 1 1 d . .
C324 C 0.4294(17) 0.2218(14) 0.5302(14) 0.082(6) Uiso 1 1 d . .
C331 C 0.4875(12) 0.4534(10) 0.7838(10) 0.053(4) Uiso 1 1 d . .
C332 C 0.5257(15) 0.3996(13) 0.8215(12) 0.072(6) Uiso 1 1 d . .
C333 C 0.4700(18) 0.4054(15) 0.8914(14) 0.085(7) Uiso 1 1 d . .
C334 C 0.496(2) 0.3450(19) 0.9257(19) 0.117(10) Uiso 1 1 d . .
N401 N 0.0000 0.5000 0.0000 0.064(6) Uiso 1 2 d S P
C401 C 0.012(3) 0.426(2) 0.037(2) 0.133(12) Uiso 1 1 d . .
C402 C -0.0044(19) 0.3540(16) -0.0148(15) 0.092(7) Uiso 1 1 d . .
C403 C 0.041(3) 0.297(2) 0.019(2) 0.132(12) Uiso 1 1 d . .
C404 C 0.012(2) 0.2281(18) -0.0278(17) 0.102(8) Uiso 1 1 d . .
C411 C 0.101(3) 0.541(2) 0.043(2) 0.143(13) Uiso 1 1 d . .
C412 C 0.171(2) 0.5252(17) -0.0253(16) 0.098(8) Uiso 1 1 d . .
C413 C 0.220(3) 0.442(2) -0.037(2) 0.141(13) Uiso 1 1 d . .
C414 C 0.299(3) 0.471(2) 0.006(2) 0.125(11) Uiso 1 1 d . .
C11 C 0.7898(16) 0.1958(13) 0.8386(13) 0.074(6) Uiso 1 1 d . .
C12 C 0.731(2) 0.2539(18) 0.8618(17) 0.109(9) Uiso 1 1 d . .
Cl11 Cl 0.7460(5) 0.1135(4) 0.8619(4) 0.0986(19) Uiso 1 1 d . .
Cl12 Cl 0.7399(8) 0.2786(6) 0.9656(6) 0.144(3) Uiso 1 1 d . .
C21 C 0.2216(14) 0.2324(11) 0.8192(11) 0.061(5) Uiso 1 1 d . .
C22 C 0.2487(16) 0.2011(13) 0.7462(13) 0.077(6) Uiso 1 1 d . .
Cl21 Cl 0.2485(5) 0.1843(4) 0.8827(4) 0.0886(17) Uiso 1 1 d . .
Cl22 Cl 0.3723(4) 0.2033(4) 0.7441(3) 0.0841(16) Uiso 1 1 d . .
C31 C 0.493(2) 0.1416(18) 0.9361(18) 0.106(9) Uiso 1 1 d . .
C32 C 0.462(2) 0.090(2) 0.8663(19) 0.117(10) Uiso 1 1 d . .
Cl31 Cl 0.4692(9) 0.1097(7) 1.0174(7) 0.162(4) Uiso 1 1 d . .
Cl32 Cl 0.5034(9) 0.0075(8) 0.8507(7) 0.170(4) 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'
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'
Cl Cl 0.1484 0.1585 '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
O7 W1 O18 100.3(4) . .
O7 W1 O1 97.4(4) . .
O18 W1 O1 88.3(4) . .
O7 W1 O13 100.0(4) . .
O18 W1 O13 159.7(4) . .
O1 W1 O13 89.4(4) . .
O7 W1 O23 101.2(4) . .
O18 W1 O23 85.2(4) . .
O1 W1 O23 161.1(4) . .
O13 W1 O23 90.5(4) . .
O7 W1 O19 172.7(4) . .
O18 W1 O19 85.4(3) . .
O1 W1 O19 78.0(3) . .
O13 W1 O19 74.4(3) . .
O23 W1 O19 83.8(3) . .
O8 W2 O14 102.2(4) . .
O8 W2 O13 98.8(4) . .
O14 W2 O13 159.0(3) . .
O8 W2 O24 99.7(4) . .
O14 W2 O24 87.2(3) . .
O13 W2 O24 89.9(4) . .
O8 W2 O2 97.8(4) . .
O14 W2 O2 87.6(3) . .
O13 W2 O2 89.0(4) . .
O24 W2 O2 162.4(3) . .
O8 W2 O19 172.7(4) . .
O14 W2 O19 84.5(3) . .
O13 W2 O19 74.6(3) . .
O24 W2 O19 83.5(3) . .
O2 W2 O19 79.3(3) . .
O9 W3 O14 101.6(4) . .
O9 W3 O15 97.3(4) . .
O14 W3 O15 161.1(3) . .
O9 W3 O25 99.0(4) . .
O14 W3 O25 86.7(4) . .
O15 W3 O25 90.3(3) . .
O9 W3 O3 97.3(4) . .
O14 W3 O3 88.2(4) . .
O15 W3 O3 89.5(4) . .
O25 W3 O3 163.6(3) . .
O9 W3 O20 171.3(4) . .
O14 W3 O20 86.9(3) . .
O15 W3 O20 74.2(3) . .
O25 W3 O20 83.6(3) . .
O3 W3 O20 80.6(3) . .
O10 W4 O16 101.3(4) . .
O10 W4 O15 99.2(4) . .
O16 W4 O15 159.4(4) . .
O10 W4 O4 98.0(4) . .
O16 W4 O4 88.3(4) . .
O15 W4 O4 88.5(4) . .
O10 W4 O26 96.5(4) . .
O16 W4 O26 87.3(3) . .
O15 W4 O26 90.7(3) . .
O4 W4 O26 165.4(3) . .
O10 W4 O20 173.7(4) . .
O16 W4 O20 85.0(3) . .
O15 W4 O20 74.4(3) . .
O4 W4 O20 82.2(3) . .
O26 W4 O20 83.5(3) . .
O11 W5 O16 101.4(4) . .
O11 W5 O17 99.4(4) . .
O16 W5 O17 159.2(3) . .
O11 W5 O5 97.4(4) . .
O16 W5 O5 89.4(4) . .
O17 W5 O5 87.2(4) . .
O11 W5 O27 97.2(4) . .
O16 W5 O27 87.8(3) . .
O17 W5 O27 90.3(3) . .
O5 W5 O27 165.4(3) . .
O11 W5 O21 173.7(4) . .
O16 W5 O21 84.9(3) . .
O17 W5 O21 74.3(3) . .
O5 W5 O21 82.9(3) . .
O27 W5 O21 82.5(3) . .
O12 W6 O18 101.4(4) . .
O12 W6 O28 101.1(4) . .
O18 W6 O28 88.9(4) . .
O12 W6 O17 97.7(4) . .
O18 W6 O17 159.8(4) . .
O28 W6 O17 93.7(3) . .
O12 W6 O6 95.9(4) . .
O18 W6 O6 85.4(4) . .
O28 W6 O6 162.9(3) . .
O17 W6 O6 86.3(4) . .
O12 W6 O21 170.4(4) . .
O18 W6 O21 85.9(3) . .
O28 W6 O21 85.2(3) . .
O17 W6 O21 74.4(3) . .
O6 W6 O21 78.4(3) . .
O32 W7 O23 102.1(4) . .
O32 W7 O31 99.5(4) . .
O23 W7 O31 158.1(3) . .
O32 W7 O29 99.8(4) . .
O23 W7 O29 90.9(4) . .
O31 W7 O29 89.1(4) . .
O32 W7 O28 100.3(4) . .
O23 W7 O28 84.6(3) . .
O31 W7 O28 87.8(3) . .
O29 W7 O28 159.8(3) . .
O32 W7 O22 170.9(4) . .
O23 W7 O22 85.3(3) . .
O31 W7 O22 73.6(3) . .
O29 W7 O22 74.5(3) . .
O28 W7 O22 85.6(3) . .
O33 W8 O25 101.7(4) . .
O33 W8 O30 98.6(4) . .
O25 W8 O30 89.8(3) . .
O33 W8 O24 102.0(4) . .
O25 W8 O24 86.0(4) . .
O30 W8 O24 159.5(3) . .
O33 W8 O29 97.8(4) . .
O25 W8 O29 160.5(3) . .
O30 W8 O29 89.0(4) . .
O24 W8 O29 88.2(3) . .
O33 W8 O22 169.3(4) . .
O25 W8 O22 86.6(3) . .
O30 W8 O22 74.5(3) . .
O24 W8 O22 85.2(3) . .
O29 W8 O22 74.3(3) . .
O34 W9 O27 101.7(4) . .
O34 W9 O26 101.8(4) . .
O27 W9 O26 86.1(3) . .
O34 W9 O31 99.3(4) . .
O27 W9 O31 89.5(3) . .
O26 W9 O31 158.8(3) . .
O34 W9 O30 99.1(4) . .
O27 W9 O30 159.1(3) . .
O26 W9 O30 89.0(3) . .
O31 W9 O30 87.8(4) . .
O34 W9 O22 169.2(4) . .
O27 W9 O22 86.0(3) . .
O26 W9 O22 86.2(3) . .
O31 W9 O22 72.9(3) . .
O30 W9 O22 73.5(3) . .
O1 Cu1 O1 180.0 2_766 .
O1 Cu1 O2 88.0(4) 2_766 2_766
O1 Cu1 O2 92.0(4) . 2_766
O1 Cu1 O2 92.0(4) 2_766 .
O1 Cu1 O2 88.0(4) . .
O2 Cu1 O2 180.0 2_766 .
O1 Cu1 O19 103.8(3) 2_766 .
O1 Cu1 O19 76.2(3) . .
O2 Cu1 O19 102.3(3) 2_766 .
O2 Cu1 O19 77.7(3) . .
O1 Cu1 O19 76.2(3) 2_766 2_766
O1 Cu1 O19 103.8(3) . 2_766
O2 Cu1 O19 77.7(3) 2_766 2_766
O2 Cu1 O19 102.3(3) . 2_766
O19 Cu1 O19 180.0(3) . 2_766
O20 Si1 O21 112.4(4) . .
O20 Si1 O19 110.7(4) . .
O21 Si1 O19 111.4(4) . .
O20 Si1 O22 107.3(4) . .
O21 Si1 O22 107.3(4) . .
O19 Si1 O22 107.5(4) . .
W1 O1 Cu1 114.5(4) . .
W2 O2 Cu1 111.9(4) . .
W2 O13 W1 118.2(4) . .
W2 O14 W3 151.2(5) . .
W3 O15 W4 117.3(4) . .
W4 O16 W5 151.2(5) . .
W6 O17 W5 117.6(4) . .
W6 O18 W1 149.8(5) . .
Si1 O19 W1 125.7(4) . .
Si1 O19 W2 126.7(4) . .
W1 O19 W2 92.7(3) . .
Si1 O19 Cu1 119.5(4) . .
W1 O19 Cu1 91.3(3) . .
W2 O19 Cu1 91.0(3) . .
Si1 O20 W4 127.7(4) . .
Si1 O20 W3 127.3(4) . .
W4 O20 W3 93.8(3) . .
Si1 O21 W6 126.8(4) . .
Si1 O21 W5 127.1(4) . .
W6 O21 W5 93.7(3) . .
Si1 O22 W8 123.9(4) . .
Si1 O22 W7 124.1(4) . .
W8 O22 W7 92.6(3) . .
Si1 O22 W9 122.2(4) . .
W8 O22 W9 92.6(3) . .
W7 O22 W9 92.7(3) . .
W7 O23 W1 152.4(5) . .
W2 O24 W8 149.9(5) . .
W8 O25 W3 148.4(5) . .
W9 O26 W4 148.5(4) . .
W9 O27 W5 149.0(5) . .
W6 O28 W7 148.3(5) . .
W7 O29 W8 118.6(4) . .
W8 O30 W9 119.4(4) . .
W7 O31 W9 120.9(4) . .
C121 N101 C101 108.9(14) . .
C121 N101 C131 114.3(13) . .
C101 N101 C131 109.1(14) . .
C121 N101 C111 109.7(13) . .
C101 N101 C111 109.2(13) . .
C131 N101 C111 105.5(12) . .
C102 C101 N101 117.6(18) . .
C101 C102 C103 112(2) . .
C104 C103 C102 112(2) . .
C112 C111 N101 117.0(16) . .
C111 C112 C113 114.4(18) . .
C114 C113 C112 120(2) . .
N101 C121 C122 116.5(17) . .
C123 C122 C121 114(2) . .
C124 C123 C122 120(3) . .
C132 C131 N101 113.7(15) . .
C131 C132 C133 108.9(15) . .
C134 C133 C132 108.3(16) . .
C231 N201 C201 112.3(10) . .
C231 N201 C221 112.3(10) . .
C201 N201 C221 104.5(10) . .
C231 N201 C211 104.8(10) . .
C201 N201 C211 111.7(10) . .
C221 N201 C211 111.4(10) . .
N201 C201 C202 115.4(12) . .
C201 C202 C203 107.4(13) . .
C204 C203 C202 111.1(16) . .
C212 C211 N201 116.2(12) . .
C211 C212 C213 107.4(14) . .
C212 C213 C214 109.0(18) . .
C222 C221 N201 114.5(11) . .
C221 C222 C223 109.2(12) . .
C224 C223 C222 113.2(14) . .
N201 C231 C232 115.0(11) . .
C231 C232 C233 109.5(12) . .
C234 C233 C232 113.1(13) . .
C311 N301 C301 111.1(12) . .
C311 N301 C331 107.0(12) . .
C301 N301 C331 109.7(12) . .
C311 N301 C321 111.6(12) . .
C301 N301 C321 106.2(11) . .
C331 N301 C321 111.2(12) . .
N301 C301 C302 115.0(12) . .
C301 C302 C303 109.1(13) . .
C302 C303 C304 110.3(15) . .
C312 C311 N301 116.1(14) . .
C311 C312 C313 110.2(16) . .
C314 C313 C312 115(2) . .
N301 C321 C322 113.0(13) . .
C323 C322 C321 107.3(15) . .
C322 C323 C324 108.2(17) . .
N301 C331 C332 114.4(15) . .
C331 C332 C333 105.2(18) . .
C334 C333 C332 108(2) . .
C411 N401 C411 180(3) . 2_565
C411 N401 C401 86.5(19) . .
C411 N401 C401 93.5(19) 2_565 .
C411 N401 C401 93.5(19) . 2_565
C411 N401 C401 86.5(19) 2_565 2_565
C401 N401 C401 180.0 . 2_565
C402 C401 N401 114(3) . .
C401 C402 C403 108(3) . .
C404 C403 C402 105(3) . .
N401 C411 C412 102(2) . .
C411 C412 C413 113(3) . .
C414 C413 C412 100(3) . .
C12 C11 Cl11 111.2(19) . .
C11 C12 Cl12 104(2) . .
C22 C21 Cl21 115.1(16) . .
C21 C22 Cl22 112.9(16) . .
C32 C31 Cl31 117(2) . .
C31 C32 Cl32 113(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O7 1.711(9) .
W1 O18 1.915(9) .
W1 O1 1.919(9) .
W1 O13 1.931(8) .
W1 O23 1.932(9) .
W1 O19 2.280(8) .
W2 O8 1.710(9) .
W2 O14 1.883(9) .
W2 O13 1.918(9) .
W2 O24 1.924(8) .
W2 O2 1.950(8) .
W2 O19 2.285(7) .
W3 O9 1.709(9) .
W3 O14 1.892(9) .
W3 O15 1.901(9) .
W3 O25 1.961(9) .
W3 O3 1.972(9) .
W3 O20 2.239(8) .
W4 O10 1.705(9) .
W4 O16 1.886(9) .
W4 O15 1.913(8) .
W4 O4 1.954(9) .
W4 O26 1.979(9) .
W4 O20 2.222(8) .
W5 O11 1.701(8) .
W5 O16 1.887(9) .
W5 O17 1.913(8) .
W5 O5 1.950(9) .
W5 O27 1.971(9) .
W5 O21 2.242(8) .
W6 O12 1.708(8) .
W6 O18 1.876(9) .
W6 O28 1.891(8) .
W6 O17 1.909(8) .
W6 O6 2.050(8) .
W6 O21 2.240(8) .
W7 O32 1.694(9) .
W7 O23 1.909(9) .
W7 O31 1.913(9) .
W7 O29 1.925(8) .
W7 O28 1.944(8) .
W7 O22 2.314(7) .
W8 O33 1.718(8) .
W8 O25 1.911(9) .
W8 O30 1.924(8) .
W8 O24 1.929(8) .
W8 O29 1.954(8) .
W8 O22 2.299(8) .
W9 O34 1.712(9) .
W9 O27 1.909(9) .
W9 O26 1.915(9) .
W9 O31 1.943(9) .
W9 O30 1.948(8) .
W9 O22 2.324(7) .
Cu1 O1 1.981(9) 2_766
Cu1 O1 1.981(9) .
Cu1 O2 2.003(8) 2_766
Cu1 O2 2.003(8) .
Cu1 O19 2.308(7) .
Cu1 O19 2.308(7) 2_766
Si1 O20 1.611(8) .
Si1 O21 1.614(8) .
Si1 O19 1.630(8) .
Si1 O22 1.637(8) .
N101 C121 1.48(2) .
N101 C101 1.52(3) .
N101 C131 1.53(2) .
N101 C111 1.58(2) .
C101 C102 1.50(3) .
C102 C103 1.52(4) .
C103 C104 1.43(4) .
C111 C112 1.48(3) .
C112 C113 1.49(3) .
C113 C114 1.42(4) .
C121 C122 1.49(3) .
C122 C123 1.47(3) .
C123 C124 1.47(4) .
C131 C132 1.52(3) .
C132 C133 1.57(3) .
C133 C134 1.52(3) .
N201 C231 1.513(17) .
N201 C201 1.520(18) .
N201 C221 1.534(18) .
N201 C211 1.539(18) .
C201 C202 1.53(2) .
C202 C203 1.57(2) .
C203 C204 1.50(3) .
C211 C212 1.51(2) .
C212 C213 1.56(3) .
C213 C214 1.61(3) .
C221 C222 1.52(2) .
C222 C223 1.54(2) .
C223 C224 1.54(3) .
C231 C232 1.53(2) .
C232 C233 1.55(2) .
C233 C234 1.54(2) .
N301 C311 1.50(2) .
N301 C301 1.518(19) .
N301 C331 1.52(2) .
N301 C321 1.53(2) .
C301 C302 1.52(2) .
C302 C303 1.53(2) .
C303 C304 1.57(3) .
C311 C312 1.50(3) .
C312 C313 1.54(3) .
C313 C314 1.43(4) .
C321 C322 1.54(2) .
C322 C323 1.51(3) .
C323 C324 1.62(3) .
C331 C332 1.55(3) .
C332 C333 1.58(3) .
C333 C334 1.55(4) .
N401 C411 1.63(4) .
N401 C411 1.63(4) 2_565
N401 C401 1.77(4) .
N401 C401 1.77(4) 2_565
C401 C402 1.41(4) .
C402 C403 1.61(4) .
C403 C404 1.34(4) .
C411 C412 1.68(5) .
C412 C413 1.78(5) .
C413 C414 1.33(5) .
C11 C12 1.46(4) .
C11 Cl11 1.77(2) .
C12 Cl12 1.89(3) .
C21 C22 1.44(3) .
C21 Cl21 1.78(2) .
C22 Cl22 1.80(2) .
C31 C32 1.41(4) .
C31 Cl31 1.85(3) .
C32 Cl32 1.69(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O8 W2 O14 W3 128.5(10) .
O13 W2 O14 W3 -53.2(16) .
O24 W2 O14 W3 29.1(10) .
O2 W2 O14 W3 -134.1(10) .
O19 W2 O14 W3 -54.6(10) .
O9 W3 O14 W2 -129.1(10) .
O15 W3 O14 W2 50.7(17) .
O25 W3 O14 W2 -30.6(10) .
O3 W3 O14 W2 133.8(10) .
O20 W3 O14 W2 53.1(10) .
O10 W4 O16 W5 122.4(11) .
O15 W4 O16 W5 -58.7(17) .
O4 W4 O16 W5 -139.8(11) .
O26 W4 O16 W5 26.2(10) .
O20 W4 O16 W5 -57.5(10) .
O11 W5 O16 W4 -122.2(11) .
O17 W5 O16 W4 59.8(17) .
O5 W5 O16 W4 140.3(11) .
O27 W5 O16 W4 -25.3(10) .
O21 W5 O16 W4 57.4(10) .
O12 W6 O18 W1 129.6(10) .
O28 W6 O18 W1 28.5(10) .
O17 W6 O18 W1 -69.3(16) .
O6 W6 O18 W1 -135.3(10) .
O21 W6 O18 W1 -56.7(10) .
O20 Si1 O19 W1 178.5(4) .
O21 Si1 O19 W1 52.7(6) .
O22 Si1 O19 W1 -64.6(6) .
O20 Si1 O19 W2 -54.1(6) .
O21 Si1 O19 W2 -180.0(4) .
O22 Si1 O19 W2 62.8(6) .
O20 Si1 O19 Cu1 62.5(5) .
O21 Si1 O19 Cu1 -63.4(5) .
O22 Si1 O19 Cu1 179.3(4) .
O21 Si1 O20 W4 -49.9(6) .
O19 Si1 O20 W4 -175.2(5) .
O22 Si1 O20 W4 67.8(6) .
O21 Si1 O20 W3 176.2(4) .
O19 Si1 O20 W3 50.8(6) .
O22 Si1 O20 W3 -66.2(6) .
O20 Si1 O21 W6 -178.8(4) .
O19 Si1 O21 W6 -53.9(6) .
O22 Si1 O21 W6 63.5(6) .
O20 Si1 O21 W5 49.3(6) .
O19 Si1 O21 W5 174.2(5) .
O22 Si1 O21 W5 -68.3(6) .
O20 Si1 O22 W8 58.4(6) .
O21 Si1 O22 W8 179.4(4) .
O19 Si1 O22 W8 -60.7(5) .
O20 Si1 O22 W7 179.8(4) .
O21 Si1 O22 W7 -59.3(6) .
O19 Si1 O22 W7 60.7(6) .
O20 Si1 O22 W9 -60.8(6) .
O21 Si1 O22 W9 60.2(5) .
O19 Si1 O22 W9 -179.9(4) .
O12 W6 O28 W7 -132.6(9) .
O18 W6 O28 W7 -31.2(9) .
O17 W6 O28 W7 128.8(9) .
O6 W6 O28 W7 39.2(17) .
O21 W6 O28 W7 54.8(8) .
C121 N101 C101 C102 176.2(18) .
C131 N101 C101 C102 51(2) .
C111 N101 C101 C102 -64(2) .
N101 C101 C102 C103 172.7(19) .
C101 C102 C103 C104 156(2) .
C121 N101 C111 C112 64(2) .
C101 N101 C111 C112 -56(2) .
C131 N101 C111 C112 -172.6(16) .
N101 C111 C112 C113 -162.4(16) .
C111 C112 C113 C114 -172(2) .
C101 N101 C121 C122 -71(2) .
C131 N101 C121 C122 52(2) .
C111 N101 C121 C122 169.9(17) .
N101 C121 C122 C123 178.5(18) .
C121 C122 C123 C124 179(3) .
C121 N101 C131 C132 52(2) .
C101 N101 C131 C132 174.1(15) .
C111 N101 C131 C132 -68.7(17) .
N101 C131 C132 C133 178.3(14) .
C131 C132 C133 C134 176.9(15) .
C231 N201 C201 C202 57.8(15) .
C221 N201 C201 C202 179.7(12) .
C211 N201 C201 C202 -59.6(15) .
N201 C201 C202 C203 167.5(12) .
C201 C202 C203 C204 171.3(16) .
C231 N201 C211 C212 -176.5(12) .
C201 N201 C211 C212 -54.7(16) .
C221 N201 C211 C212 61.8(16) .
N201 C211 C212 C213 174.2(13) .
C211 C212 C213 C214 -178.5(17) .
C231 N201 C221 C222 -59.7(15) .
C201 N201 C221 C222 178.4(11) .
C211 N201 C221 C222 57.6(15) .
N201 C221 C222 C223 172.9(12) .
C221 C222 C223 C224 63.0(17) .
C201 N201 C231 C232 63.1(14) .
C221 N201 C231 C232 -54.4(15) .
C211 N201 C231 C232 -175.5(11) .
N201 C231 C232 C233 -172.1(11) .
C231 C232 C233 C234 70.6(16) .
C311 N301 C301 C302 57.9(16) .
C331 N301 C301 C302 -60.2(16) .
C321 N301 C301 C302 179.5(12) .
N301 C301 C302 C303 -176.6(12) .
C301 C302 C303 C304 -177.8(14) .
C301 N301 C311 C312 55.4(18) .
C331 N301 C311 C312 175.2(14) .
C321 N301 C311 C312 -62.9(18) .
N301 C311 C312 C313 -179.4(14) .
C311 C312 C313 C314 174(2) .
C311 N301 C321 C322 -58.3(17) .
C301 N301 C321 C322 -179.5(13) .
C331 N301 C321 C322 61.2(17) .
N301 C321 C322 C323 -172.9(14) .
C321 C322 C323 C324 -172.9(16) .
C311 N301 C331 C332 172.4(15) .
C301 N301 C331 C332 -67.0(18) .
C321 N301 C331 C332 50.2(19) .
N301 C331 C332 C333 165.2(16) .
C331 C332 C333 C334 173(2) .
C411 N401 C401 C402 -130(3) .
C411 N401 C401 C402 50(3) 2_565
N401 C401 C402 C403 161(2) .
C401 C402 C403 C404 172(3) .
C401 N401 C411 C412 103(2) .
C401 N401 C411 C412 -77(2) 2_565
N401 C411 C412 C413 -92(3) .
C411 C412 C413 C414 -92(3) .
Cl11 C11 C12 Cl12 64(2) .
Cl21 C21 C22 Cl22 -62(2) .
Cl31 C31 C32 Cl32 -56(3) .
