#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/66/7116607.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_7116607
loop_
_publ_author_name
'Rinta Sato'
'Kosuke Suzuki'
'Takuo Minato'
'Masahiro Shinoe'
'Kazuya Yamaguchi'
'Noritaka Mizuno'
_publ_section_title
;
 Field-induced slow magnetic relaxation of octahedrally coordinated
 mononuclear Fe(III)-, Co(II)-, and Mn(III)-containing polyoxometalates
;
_journal_name_full               Chem.Commun.
_journal_page_first              4081
_journal_paper_doi               10.1039/C4cc09435B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C124 Cl12 Co N7 O70 Si2 W18'
_chemical_formula_weight         6557.12
_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
;
2015-01-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.86
_cell_angle_beta                 92.59
_cell_angle_gamma                98.25
_cell_formula_units_Z            1
_cell_length_a                   14.66160(10)
_cell_length_b                   18.7039(2)
_cell_length_c                   19.0694(2)
_cell_measurement_temperature    123(2)
_cell_volume                     4931.97(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 0.956
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_number            18646
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         1.153
_exptl_absorpt_coefficient_mu    10.775
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.649
_refine_diff_density_min         -7.217
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         18646
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0616
_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)+(0.0470P)²+175.8785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17846
_reflns_number_total             18646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc09435b2.cif
_cod_data_source_block           shelx_a
_cod_original_cell_volume        4931.95(8)
_cod_database_code               7116607
_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_adp
_atom_site_refinement_flags_occupancy
W1 W 0.81055(3) 0.37567(3) 0.47575(3) 0.03589(14) Uani 1 1 d . . .
W2 W 0.85366(3) 0.52404(2) 0.62643(2) 0.02104(11) Uani 1 1 d . . .
W3 W 1.05262(4) 0.53979(4) 0.75639(3) 0.04579(17) Uani 1 1 d . . .
W4 W 1.18411(4) 0.40983(3) 0.72731(3) 0.03976(15) Uani 1 1 d . . .
W5 W 1.13651(4) 0.24614(3) 0.56263(3) 0.04161(16) Uani 1 1 d . . .
W6 W 0.95569(3) 0.22728(2) 0.44755(2) 0.02072(11) Uani 1 1 d . . .
W7 W 0.79759(3) 0.24643(3) 0.59337(2) 0.02837(12) Uani 1 1 d . . .
W8 W 0.84557(3) 0.39516(2) 0.74362(2) 0.02281(11) Uani 1 1 d . . .
W9 W 0.97915(3) 0.26053(3) 0.71296(3) 0.02938(13) Uani 1 1 d . . .
Si1 Si 0.99449(17) 0.38243(14) 0.60343(14) 0.0142(5) Uani 1 1 d . . .
Co1 Co 1.0000 0.5000 0.5000 0.0165(4) Uani 1 2 d S . P
O1 O 0.8829(6) 0.4422(4) 0.4342(4) 0.0272(17) Uani 1 1 d . . .
O2 O 0.9169(5) 0.5707(4) 0.5603(4) 0.0217(15) Uani 1 1 d . . .
O3 O 1.1492(6) 0.5895(4) 0.7086(4) 0.0256(16) Uani 1 1 d . . .
O4 O 1.2634(5) 0.4818(5) 0.6877(4) 0.0269(16) Uani 1 1 d . . .
O5 O 1.2059(6) 0.2852(4) 0.4909(5) 0.0294(17) Uani 1 1 d . . .
O6 O 1.0550(6) 0.2767(4) 0.3960(4) 0.0262(16) Uani 1 1 d . . .
O7 O 0.7178(7) 0.3460(5) 0.4106(6) 0.047(3) Uani 1 1 d . . .
O8 O 0.7874(6) 0.5914(5) 0.6620(5) 0.0307(18) Uani 1 1 d . . .
O9 O 1.0533(6) 0.6157(5) 0.8337(5) 0.0332(19) Uani 1 1 d . . .
O10 O 1.2692(6) 0.3951(5) 0.7834(5) 0.0334(19) Uani 1 1 d . . .
O11 O 1.2058(5) 0.1825(4) 0.5702(4) 0.0265(16) Uani 1 1 d . . .
O12 O 0.9139(6) 0.1530(4) 0.3709(4) 0.0270(16) Uani 1 1 d . . .
O13 O 0.7699(5) 0.4595(4) 0.5442(4) 0.0253(16) Uani 1 1 d . . .
O14 O 0.9629(5) 0.5568(4) 0.6915(4) 0.0232(15) Uani 1 1 d . . .
O15 O 1.1444(5) 0.4948(4) 0.7937(4) 0.0215(15) Uani 1 1 d . . .
O16 O 1.1912(5) 0.3336(4) 0.6385(4) 0.0228(15) Uani 1 1 d . . .
O17 O 1.0535(5) 0.1834(4) 0.4802(4) 0.0202(14) Uani 1 1 d . . .
O18 O 0.8867(5) 0.3013(4) 0.4365(4) 0.0236(15) Uani 1 1 d . . .
O19 O 0.9342(4) 0.4302(4) 0.5642(4) 0.0156(13) Uani 1 1 d . . .
O20 O 1.0724(4) 0.4394(4) 0.6638(4) 0.0145(13) Uani 1 1 d . . .
O21 O 1.0361(5) 0.3191(4) 0.5428(4) 0.0162(13) Uani 1 1 d . . .
O22 O 0.9252(5) 0.3374(4) 0.6477(4) 0.0185(14) Uani 1 1 d . . .
O23 O 0.7761(5) 0.3143(4) 0.5392(4) 0.0258(16) Uani 1 1 d . . .
O24 O 0.8164(5) 0.4548(4) 0.6821(4) 0.0220(15) Uani 1 1 d . . .
O25 O 0.9543(6) 0.4679(5) 0.7781(4) 0.0283(17) Uani 1 1 d . . .
O26 O 1.0819(5) 0.3395(4) 0.7488(4) 0.0231(15) Uani 1 1 d . . .
O27 O 1.0469(5) 0.2245(4) 0.6312(4) 0.0252(16) Uani 1 1 d . . .
O28 O 0.8771(5) 0.2078(4) 0.5168(4) 0.0196(14) Uani 1 1 d . . .
O29 O 0.7570(5) 0.3109(4) 0.6805(4) 0.0252(16) Uani 1 1 d . . .
O30 O 0.9028(5) 0.3233(4) 0.7768(4) 0.0222(15) Uani 1 1 d . . .
O31 O 0.8652(5) 0.2032(4) 0.6553(4) 0.0249(16) Uani 1 1 d . . .
O32 O 0.7030(6) 0.1773(5) 0.5657(5) 0.0347(19) Uani 1 1 d . . .
O33 O 0.7774(5) 0.4219(5) 0.8153(4) 0.0279(17) Uani 1 1 d . . .
O34 O 0.9973(6) 0.2009(5) 0.7643(5) 0.035(2) Uani 1 1 d . . .
O35 O 0.2740(7) 0.4358(5) 0.5413(5) 0.039(2) Uiso 1 1 d . . .
N101 N 0.5467(8) 0.4705(6) 0.7232(6) 0.038(2) Uiso 1 1 d . . .
C101 C 0.5704(11) 0.3994(9) 0.6680(9) 0.047(3) Uiso 1 1 d . . .
C102 C 0.4851(12) 0.3447(10) 0.6262(10) 0.057(4) Uiso 1 1 d . . .
C103 C 0.5167(16) 0.2741(13) 0.5788(12) 0.075(5) Uiso 1 1 d . . .
C104 C 0.4295(19) 0.2211(15) 0.5281(15) 0.093(7) Uiso 1 1 d . . .
C111 C 0.4941(9) 0.5141(8) 0.6842(7) 0.038(3) Uiso 1 1 d . . .
C112 C 0.5446(12) 0.5438(10) 0.6266(10) 0.056(4) Uiso 1 1 d . . .
C113 C 0.4831(13) 0.5917(11) 0.5990(11) 0.062(4) Uiso 1 1 d . . .
C114 C 0.525(2) 0.6294(19) 0.5523(19) 0.116(10) Uiso 1 1 d . . .
C121 C 0.6388(9) 0.5176(7) 0.7603(7) 0.036(3) Uiso 1 1 d . . .
C122 C 0.6306(10) 0.5912(8) 0.8172(8) 0.041(3) Uiso 1 1 d . . .
C123 C 0.7272(11) 0.6359(9) 0.8487(9) 0.047(3) Uiso 1 1 d . . .
C124 C 0.7214(14) 0.7108(12) 0.9085(11) 0.068(5) Uiso 1 1 d . . .
C131 C 0.4863(11) 0.4498(9) 0.7789(9) 0.048(3) Uiso 1 1 d . . .
C132 C 0.5251(14) 0.3976(11) 0.8178(11) 0.064(5) Uiso 1 1 d . . .
C133 C 0.4699(16) 0.4006(13) 0.8863(13) 0.077(6) Uiso 1 1 d . . .
C134 C 0.496(2) 0.3387(18) 0.9206(17) 0.108(9) Uiso 1 1 d . . .
N201 N 0.7870(7) 0.9796(6) 0.6375(6) 0.030(2) Uiso 1 1 d . . .
C201 C 0.7223(8) 1.0376(7) 0.6540(7) 0.031(2) Uiso 1 1 d . . .
C202 C 0.6320(10) 1.0175(8) 0.6044(8) 0.043(3) Uiso 1 1 d . . .
C203 C 0.5664(11) 1.0730(9) 0.6407(9) 0.050(4) Uiso 1 1 d . . .
C204 C 0.4825(17) 1.0665(13) 0.5895(13) 0.080(6) Uiso 1 1 d . . .
C211 C 0.7414(10) 0.9025(8) 0.6441(8) 0.039(3) Uiso 1 1 d . . .
C212 C 0.7018(12) 0.9051(10) 0.7166(10) 0.055(4) Uiso 1 1 d . . .
C213 C 0.6506(13) 0.8254(11) 0.7101(11) 0.063(4) Uiso 1 1 d . . .
C214 C 0.6067(19) 0.8239(16) 0.7843(15) 0.096(7) Uiso 1 1 d . . .
C221 C 0.8700(9) 1.0144(7) 0.6940(7) 0.032(3) Uiso 1 1 d . . .
C222 C 0.9451(9) 0.9648(7) 0.6891(7) 0.035(3) Uiso 1 1 d . . .
C223 C 1.0317(10) 1.0116(8) 0.7412(8) 0.040(3) Uiso 1 1 d . . .
C224 C 1.0120(13) 1.0344(10) 0.8235(10) 0.059(4) Uiso 1 1 d . . .
C231 C 0.8144(8) 0.9625(7) 0.5592(7) 0.029(2) Uiso 1 1 d . . .
C232 C 0.8672(9) 1.0292(8) 0.5398(7) 0.037(3) Uiso 1 1 d . . .
C233 C 0.8777(9) 1.0074(7) 0.4573(7) 0.035(3) Uiso 1 1 d . . .
C234 C 0.7873(11) 0.9996(9) 0.4112(9) 0.049(4) Uiso 1 1 d . . .
N301 N 0.2202(7) 0.8250(6) 0.8227(6) 0.035(2) Uiso 1 1 d . . .
C301 C 0.2934(13) 0.7956(11) 0.8605(10) 0.060(4) Uiso 1 1 d . . .
C302 C 0.2970(13) 0.7138(11) 0.8358(10) 0.061(4) Uiso 1 1 d . . .
C303 C 0.3804(16) 0.6938(13) 0.8728(13) 0.077(6) Uiso 1 1 d . . .
C304 C 0.3725(15) 0.6137(13) 0.8665(12) 0.074(5) Uiso 1 1 d . . .
C311 C 0.2355(11) 0.8106(9) 0.7392(9) 0.050(4) Uiso 1 1 d . . .
C312 C 0.3262(13) 0.8401(11) 0.7212(11) 0.062(4) Uiso 1 1 d . . .
C313 C 0.3286(11) 0.8418(9) 0.6437(9) 0.048(3) Uiso 1 1 d . . .
C314 C 0.416(2) 0.869(2) 0.6196(19) 0.122(10) Uiso 1 1 d . . .
C321 C 0.1253(11) 0.7790(9) 0.8250(8) 0.046(3) Uiso 1 1 d . . .
C322 C 0.0445(12) 0.8080(9) 0.7971(9) 0.052(4) Uiso 1 1 d . . .
C323 C -0.0477(12) 0.7592(10) 0.8024(10) 0.056(4) Uiso 1 1 d . . .
C324 C -0.1303(12) 0.7882(10) 0.7774(10) 0.056(4) Uiso 1 1 d . . .
C331 C 0.2265(11) 0.9071(9) 0.8572(9) 0.048(3) Uiso 1 1 d . . .
C332 C 0.1981(15) 0.9314(12) 0.9362(12) 0.072(5) Uiso 1 1 d . . .
C333 C 0.2106(15) 1.0128(13) 0.9691(12) 0.073(5) Uiso 1 1 d . . .
C334 C 0.180(2) 1.046(2) 1.043(2) 0.123(10) Uiso 1 1 d . . .
N401 N 0.0000 0.5000 1.0000 0.110(3) Uiso 1 2 d S U P
C401 C -0.016(2) 0.5732(18) 0.9632(18) 0.110(3) Uiso 1 1 d . U .
C402 C 0.002(2) 0.6483(18) 1.0152(18) 0.110(3) Uiso 1 1 d . U .
C403 C -0.041(2) 0.7037(18) 0.9783(18) 0.111(3) Uiso 1 1 d . U .
C404 C -0.015(2) 0.7739(18) 1.0308(18) 0.111(4) Uiso 1 1 d . U .
C411 C 0.060(2) 0.4790(18) 0.9359(17) 0.111(3) Uiso 1 1 d . U .
C412 C 0.171(2) 0.5221(18) 0.9741(18) 0.111(3) Uiso 1 1 d . U .
C413 C 0.225(2) 0.4447(18) 0.9643(18) 0.111(3) Uiso 1 1 d . U .
C414 C 0.303(2) 0.4735(18) 1.0056(18) 0.111(4) Uiso 1 1 d . U .
C1 C 0.491(2) 0.1439(17) 0.9391(17) 0.102(8) Uiso 1 1 d . . .
C2 C 0.465(2) 0.093(2) 0.8678(19) 0.119(10) Uiso 1 1 d . . .
Cl1 Cl 0.4720(7) 0.1062(6) 1.0176(5) 0.131(3) Uiso 1 1 d . . .
Cl2 Cl 0.5034(8) 0.0103(7) 0.8480(7) 0.160(4) Uiso 1 1 d . . .
C3 C 0.2465(14) 0.1990(12) 0.7458(12) 0.069(5) Uiso 1 1 d . . .
C4 C 0.2221(12) 0.2331(10) 0.8195(10) 0.057(4) Uiso 1 1 d . . .
Cl3 Cl 0.3704(4) 0.2017(3) 0.7428(3) 0.0789(14) Uiso 1 1 d . . .
Cl4 Cl 0.2502(4) 0.1857(3) 0.8841(3) 0.0831(15) Uiso 1 1 d . . .
C5 C 0.7911(14) 0.1965(11) 0.8367(11) 0.065(5) Uiso 1 1 d . . .
C6 C 0.7318(18) 0.2556(15) 0.8632(14) 0.090(7) Uiso 1 1 d . . .
Cl5 Cl 0.7497(5) 0.1135(4) 0.8614(4) 0.0927(17) Uiso 1 1 d . . .
Cl6 Cl 0.7388(6) 0.2802(5) 0.9646(5) 0.124(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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 O1 98.7(4) . .
O7 W1 O18 100.6(4) . .
O1 W1 O18 88.6(3) . .
O7 W1 O13 100.6(4) . .
O1 W1 O13 90.7(3) . .
O18 W1 O13 158.7(3) . .
O7 W1 O23 100.7(4) . .
O1 W1 O23 160.2(3) . .
O18 W1 O23 84.2(3) . .
O13 W1 O23 89.3(3) . .
O7 W1 O19 173.3(3) . .
O1 W1 O19 77.0(3) . .
O18 W1 O19 84.6(3) . .
O13 W1 O19 74.5(3) . .
O23 W1 O19 84.0(3) . .
O8 W2 O14 102.8(4) . .
O8 W2 O2 98.7(3) . .
O14 W2 O2 88.1(3) . .
O8 W2 O13 99.8(4) . .
O14 W2 O13 157.4(3) . .
O2 W2 O13 89.2(3) . .
O8 W2 O24 99.3(3) . .
O14 W2 O24 86.5(3) . .
O2 W2 O24 162.0(3) . .
O13 W2 O24 89.2(3) . .
O8 W2 O19 173.0(3) . .
O14 W2 O19 83.4(3) . .
O2 W2 O19 78.2(3) . .
O13 W2 O19 74.1(3) . .
O24 W2 O19 84.1(3) . .
O9 W3 O14 101.7(4) . .
O9 W3 O15 97.5(4) . .
O14 W3 O15 160.8(3) . .
O9 W3 O25 98.8(4) . .
O14 W3 O25 87.0(3) . .
O15 W3 O25 90.4(3) . .
O9 W3 O3 97.0(4) . .
O14 W3 O3 88.3(3) . .
O15 W3 O3 89.0(3) . .
O25 W3 O3 164.2(3) . .
O9 W3 O20 171.2(3) . .
O14 W3 O20 86.7(3) . .
O15 W3 O20 74.1(3) . .
O25 W3 O20 84.0(3) . .
O3 W3 O20 80.6(3) . .
O10 W4 O16 101.3(4) . .
O10 W4 O15 99.7(4) . .
O16 W4 O15 158.9(3) . .
O10 W4 O26 96.8(3) . .
O16 W4 O26 87.8(3) . .
O15 W4 O26 91.2(3) . .
O10 W4 O4 97.0(4) . .
O16 W4 O4 87.9(3) . .
O15 W4 O4 88.1(3) . .
O26 W4 O4 166.1(3) . .
O10 W4 O20 174.1(4) . .
O16 W4 O20 84.5(3) . .
O15 W4 O20 74.4(3) . .
O26 W4 O20 84.0(3) . .
O4 W4 O20 82.4(3) . .
O11 W5 O16 102.0(3) . .
O11 W5 O17 99.1(3) . .
O16 W5 O17 158.9(3) . .
O11 W5 O27 97.0(3) . .
O16 W5 O27 88.2(3) . .
O17 W5 O27 90.5(3) . .
O11 W5 O5 97.0(3) . .
O16 W5 O5 89.4(3) . .
O17 W5 O5 86.7(3) . .
O27 W5 O5 166.0(3) . .
O11 W5 O21 173.6(3) . .
O16 W5 O21 84.4(3) . .
O17 W5 O21 74.5(3) . .
O27 W5 O21 82.7(3) . .
O5 W5 O21 83.3(3) . .
O12 W6 O28 101.5(4) . .
O12 W6 O18 101.5(3) . .
O28 W6 O18 89.1(3) . .
O12 W6 O17 97.3(3) . .
O28 W6 O17 94.2(3) . .
O18 W6 O17 159.8(3) . .
O12 W6 O6 95.0(3) . .
O28 W6 O6 163.4(3) . .
O18 W6 O6 85.8(3) . .
O17 W6 O6 85.4(3) . .
O12 W6 O21 169.5(3) . .
O28 W6 O21 85.7(3) . .
O18 W6 O21 86.1(3) . .
O17 W6 O21 74.3(3) . .
O6 W6 O21 78.3(3) . .
O32 W7 O23 103.0(4) . .
O32 W7 O29 100.3(4) . .
O23 W7 O29 91.4(3) . .
O32 W7 O31 99.0(4) . .
O23 W7 O31 157.6(3) . .
O29 W7 O31 88.6(3) . .
O32 W7 O28 99.7(4) . .
O23 W7 O28 84.9(3) . .
O29 W7 O28 160.0(3) . .
O31 W7 O28 87.5(3) . .
O32 W7 O22 171.6(3) . .
O23 W7 O22 83.9(3) . .
O29 W7 O22 74.6(3) . .
O31 W7 O22 74.5(3) . .
O28 W7 O22 85.5(3) . .
O33 W8 O25 101.3(4) . .
O33 W8 O24 102.7(3) . .
O25 W8 O24 86.2(3) . .
O33 W8 O30 98.3(3) . .
O25 W8 O30 89.9(3) . .
O24 W8 O30 159.0(3) . .
O33 W8 O29 97.6(4) . .
O25 W8 O29 161.2(3) . .
O24 W8 O29 88.7(3) . .
O30 W8 O29 88.3(3) . .
O33 W8 O22 169.5(3) . .
O25 W8 O22 86.9(3) . .
O24 W8 O22 84.3(3) . .
O30 W8 O22 74.9(3) . .
O29 W8 O22 74.5(3) . .
O34 W9 O27 101.7(4) . .
O34 W9 O26 101.7(4) . .
O27 W9 O26 86.1(3) . .
O34 W9 O30 99.4(4) . .
O27 W9 O30 158.9(3) . .
O26 W9 O30 89.1(3) . .
O34 W9 O31 98.9(4) . .
O27 W9 O31 90.0(3) . .
O26 W9 O31 159.4(3) . .
O30 W9 O31 87.4(3) . .
O34 W9 O22 169.2(3) . .
O27 W9 O22 86.0(3) . .
O26 W9 O22 86.2(3) . .
O30 W9 O22 73.2(3) . .
O31 W9 O22 73.3(3) . .
O20 Si1 O21 113.1(4) . .
O20 Si1 O19 110.2(4) . .
O21 Si1 O19 111.0(4) . .
O20 Si1 O22 106.8(4) . .
O21 Si1 O22 106.8(4) . .
O19 Si1 O22 108.7(4) . .
O1 Co1 O1 180.0 2_766 .
O1 Co1 O2 87.0(3) 2_766 2_766
O1 Co1 O2 93.0(3) . 2_766
O1 Co1 O2 93.0(3) 2_766 .
O1 Co1 O2 87.0(3) . .
O2 Co1 O2 180.0(3) 2_766 .
O1 Co1 O19 76.9(3) 2_766 2_766
O1 Co1 O19 103.1(3) . 2_766
O2 Co1 O19 78.6(3) 2_766 2_766
O2 Co1 O19 101.4(3) . 2_766
O1 Co1 O19 103.1(3) 2_766 .
O1 Co1 O19 76.9(3) . .
O2 Co1 O19 101.4(3) 2_766 .
O2 Co1 O19 78.6(3) . .
O19 Co1 O19 180.0 2_766 .
W1 O1 Co1 112.9(4) . .
W2 O2 Co1 110.1(3) . .
W1 O13 W2 119.7(4) . .
W3 O14 W2 151.4(4) . .
W3 O15 W4 117.5(4) . .
W5 O16 W4 150.5(4) . .
W6 O17 W5 117.4(4) . .
W6 O18 W1 150.4(4) . .
Si1 O19 Co1 121.0(4) . .
Si1 O19 W1 124.3(4) . .
Co1 O19 W1 93.2(2) . .
Si1 O19 W2 124.9(4) . .
Co1 O19 W2 93.0(2) . .
W1 O19 W2 91.6(2) . .
Si1 O20 W4 127.6(4) . .
Si1 O20 W3 127.5(4) . .
W4 O20 W3 93.8(2) . .
Si1 O21 W5 127.4(4) . .
Si1 O21 W6 126.5(4) . .
W5 O21 W6 93.9(2) . .
Si1 O22 W8 124.7(4) . .
Si1 O22 W7 124.8(4) . .
W8 O22 W7 92.4(2) . .
Si1 O22 W9 121.7(4) . .
W8 O22 W9 92.0(3) . .
W7 O22 W9 92.0(2) . .
W7 O23 W1 153.9(4) . .
W8 O24 W2 151.1(4) . .
W8 O25 W3 147.9(5) . .
W9 O26 W4 148.5(4) . .
W9 O27 W5 149.1(4) . .
W6 O28 W7 147.9(4) . .
W7 O29 W8 118.6(4) . .
W8 O30 W9 119.9(4) . .
W7 O31 W9 120.1(4) . .
C131 N101 C111 107.5(11) . .
C131 N101 C121 111.1(11) . .
C111 N101 C121 110.7(10) . .
C131 N101 C101 110.9(11) . .
C111 N101 C101 110.7(11) . .
C121 N101 C101 106.0(10) . .
C102 C101 N101 113.0(13) . .
C103 C102 C101 108.0(15) . .
C102 C103 C104 108.2(18) . .
N101 C111 C112 116.5(12) . .
C113 C112 C111 107.9(14) . .
C114 C113 C112 114(2) . .
C122 C121 N101 114.3(11) . .
C121 C122 C123 110.1(12) . .
C122 C123 C124 111.5(14) . .
N101 C131 C132 114.2(13) . .
C131 C132 C133 106.6(16) . .
C132 C133 C134 108.3(19) . .
C201 N201 C231 112.3(9) . .
C201 N201 C221 104.5(9) . .
C231 N201 C221 112.1(9) . .
C201 N201 C211 111.9(9) . .
C231 N201 C211 104.9(9) . .
C221 N201 C211 111.3(9) . .
N201 C201 C202 116.1(10) . .
C201 C202 C203 108.1(12) . .
C204 C203 C202 111.7(15) . .
C212 C211 N201 115.3(12) . .
C211 C212 C213 107.9(14) . .
C212 C213 C214 110.7(17) . .
N201 C221 C222 114.2(10) . .
C221 C222 C223 108.9(11) . .
C224 C223 C222 112.5(12) . .
N201 C231 C232 115.5(10) . .
C231 C232 C233 109.9(11) . .
C234 C233 C232 112.9(11) . .
C331 N301 C301 109.7(12) . .
C331 N301 C321 114.0(11) . .
C301 N301 C321 108.4(11) . .
C331 N301 C311 108.2(11) . .
C301 N301 C311 110.4(11) . .
C321 N301 C311 106.1(11) . .
C302 C301 N301 118.4(15) . .
C301 C302 C303 112.5(17) . .
C304 C303 C302 113.7(19) . .
C312 C311 N301 117.5(14) . .
C311 C312 C313 114.2(16) . .
C314 C313 C312 118.8(19) . .
C322 C321 N301 114.2(12) . .
C321 C322 C323 110.6(14) . .
C324 C323 C322 112.1(15) . .
N301 C331 C332 115.7(14) . .
C333 C332 C331 113.5(18) . .
C332 C333 C334 120(2) . .
C411 N401 C411 179.998(13) . 2_567
C411 N401 C401 82.3(16) . .
C411 N401 C401 97.7(16) 2_567 .
C411 N401 C401 97.7(16) . 2_567
C411 N401 C401 82.3(16) 2_567 2_567
C401 N401 C401 180(2) . 2_567
C402 C401 N401 115(2) . .
C401 C402 C403 108(3) . .
C404 C403 C402 103(3) . .
N401 C411 C412 104(2) . .
C411 C412 C413 101(2) . .
C414 C413 C412 103(3) . .
C2 C1 Cl1 117(2) . .
C1 C2 Cl2 117(3) . .
C4 C3 Cl3 112.1(15) . .
C3 C4 Cl4 114.4(14) . .
C6 C5 Cl5 110.7(16) . .
C5 C6 Cl6 107.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O7 1.712(9) .
W1 O1 1.888(8) .
W1 O18 1.914(8) .
W1 O13 1.915(8) .
W1 O23 1.931(8) .
W1 O19 2.317(6) .
W2 O8 1.705(8) .
W2 O14 1.891(8) .
W2 O2 1.930(7) .
W2 O13 1.931(8) .
W2 O24 1.936(7) .
W2 O19 2.322(7) .
W3 O9 1.722(8) .
W3 O14 1.889(8) .
W3 O15 1.900(8) .
W3 O25 1.969(9) .
W3 O3 1.982(8) .
W3 O20 2.237(6) .
W4 O10 1.710(8) .
W4 O16 1.890(8) .
W4 O15 1.906(7) .
W4 O26 1.986(8) .
W4 O4 1.989(8) .
W4 O20 2.220(6) .
W5 O11 1.703(7) .
W5 O16 1.886(8) .
W5 O17 1.918(7) .
W5 O27 1.978(8) .
W5 O5 1.983(8) .
W5 O21 2.235(6) .
W6 O12 1.714(8) .
W6 O28 1.871(7) .
W6 O18 1.880(7) .
W6 O17 1.916(7) .
W6 O6 2.053(8) .
W6 O21 2.248(7) .
W7 O32 1.702(8) .
W7 O23 1.905(8) .
W7 O29 1.923(8) .
W7 O31 1.925(8) .
W7 O28 1.948(7) .
W7 O22 2.314(7) .
W8 O33 1.728(7) .
W8 O25 1.894(8) .
W8 O24 1.912(8) .
W8 O30 1.918(7) .
W8 O29 1.947(8) .
W8 O22 2.298(7) .
W9 O34 1.722(8) .
W9 O27 1.895(8) .
W9 O26 1.898(8) .
W9 O30 1.946(7) .
W9 O31 1.946(8) .
W9 O22 2.349(7) .
Si1 O20 1.608(7) .
Si1 O21 1.609(7) .
Si1 O19 1.642(7) .
Si1 O22 1.643(7) .
Co1 O1 2.044(8) 2_766
Co1 O1 2.044(8) .
Co1 O2 2.065(7) 2_766
Co1 O2 2.065(7) .
Co1 O19 2.193(7) 2_766
Co1 O19 2.193(7) .
N101 C131 1.514(19) .
N101 C111 1.516(17) .
N101 C121 1.520(17) .
N101 C101 1.533(19) .
C101 C102 1.52(2) .
C102 C103 1.52(3) .
C103 C104 1.59(3) .
C111 C112 1.54(2) .
C112 C113 1.53(3) .
C113 C114 1.40(4) .
C121 C122 1.510(19) .
C122 C123 1.54(2) .
C123 C124 1.55(3) .
C131 C132 1.54(2) .
C132 C133 1.56(3) .
C133 C134 1.57(4) .
N201 C201 1.518(15) .
N201 C231 1.519(15) .
N201 C221 1.521(16) .
N201 C211 1.542(17) .
C201 C202 1.526(19) .
C202 C203 1.55(2) .
C203 C204 1.50(3) .
C211 C212 1.51(2) .
C212 C213 1.54(3) .
C213 C214 1.59(3) .
C221 C222 1.528(18) .
C222 C223 1.557(19) .
C223 C224 1.56(2) .
C231 C232 1.520(18) .
C232 C233 1.527(18) .
C233 C234 1.52(2) .
N301 C331 1.472(19) .
N301 C301 1.52(2) .
N301 C321 1.537(19) .
N301 C311 1.569(19) .
C301 C302 1.47(3) .
C302 C303 1.53(3) .
C303 C304 1.45(3) .
C311 C312 1.46(2) .
C312 C313 1.49(2) .
C313 C314 1.46(4) .
C321 C322 1.51(2) .
C322 C323 1.54(2) .
C323 C324 1.51(2) .
C331 C332 1.54(3) .
C332 C333 1.45(3) .
C333 C334 1.49(4) .
N401 C411 1.53(3) .
N401 C411 1.53(3) 2_567
N401 C401 1.75(3) .
N401 C401 1.75(3) 2_567
C401 C402 1.44(4) .
C402 C403 1.59(4) .
C403 C404 1.39(4) .
C411 C412 1.73(4) .
C412 C413 1.72(4) .
C413 C414 1.30(4) .
C1 C2 1.41(4) .
C1 Cl1 1.85(3) .
C2 Cl2 1.66(3) .
C3 C4 1.45(3) .
C3 Cl3 1.81(2) .
C4 Cl4 1.780(19) .
C5 C6 1.49(3) .
C5 Cl5 1.78(2) .
C6 Cl6 1.85(3) .
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
O7 W1 O1 Co1 174.9(5) .
O18 W1 O1 Co1 -84.6(4) .
O13 W1 O1 Co1 74.1(4) .
O23 W1 O1 Co1 -15.8(12) .
O19 W1 O1 Co1 0.2(3) .
O9 W3 O14 W2 -127.5(9) .
O15 W3 O14 W2 53.7(15) .
O25 W3 O14 W2 -29.1(9) .
O3 W3 O14 W2 135.8(9) .
O20 W3 O14 W2 55.0(9) .
O8 W2 O14 W3 125.4(9) .
O2 W2 O14 W3 -136.2(9) .
O13 W2 O14 W3 -52.8(14) .
O24 W2 O14 W3 26.7(9) .
O19 W2 O14 W3 -57.8(9) .
O9 W3 O15 W4 -174.1(4) .
O14 W3 O15 W4 4.7(12) .
O25 W3 O15 W4 87.0(4) .
O3 W3 O15 W4 -77.2(4) .
O20 W3 O15 W4 3.4(3) .
O11 W5 O16 W4 -119.1(9) .
O17 W5 O16 W4 64.4(13) .
O27 W5 O16 W4 -22.3(9) .
O5 W5 O16 W4 143.9(9) .
O21 W5 O16 W4 60.5(8) .
O10 W4 O16 W5 119.8(9) .
O15 W4 O16 W5 -64.3(13) .
O26 W4 O16 W5 23.3(9) .
O4 W4 O16 W5 -143.5(9) .
O20 W4 O16 W5 -60.9(8) .
O12 W6 O18 W1 130.7(9) .
O28 W6 O18 W1 29.1(9) .
O17 W6 O18 W1 -70.7(14) .
O6 W6 O18 W1 -135.1(9) .
O21 W6 O18 W1 -56.6(9) .
O20 Si1 O19 Co1 62.6(5) .
O21 Si1 O19 Co1 -63.5(5) .
O22 Si1 O19 Co1 179.3(4) .
O20 Si1 O19 W1 -178.1(4) .
O21 Si1 O19 W1 55.8(5) .
O22 Si1 O19 W1 -61.4(5) .
O20 Si1 O19 W2 -57.0(5) .
O21 Si1 O19 W2 176.9(4) .
O22 Si1 O19 W2 59.7(5) .
O21 Si1 O20 W4 -48.6(6) .
O19 Si1 O20 W4 -173.5(4) .
O22 Si1 O20 W4 68.6(5) .
O21 Si1 O20 W3 177.2(4) .
O19 Si1 O20 W3 52.3(5) .
O22 Si1 O20 W3 -65.6(5) .
O20 Si1 O21 W5 47.9(6) .
O19 Si1 O21 W5 172.3(4) .
O22 Si1 O21 W5 -69.3(5) .
O20 Si1 O21 W6 -179.9(4) .
O19 Si1 O21 W6 -55.4(5) .
O22 Si1 O21 W6 62.9(5) .
O20 Si1 O22 W8 57.3(5) .
O21 Si1 O22 W8 178.6(4) .
O19 Si1 O22 W8 -61.6(5) .
O20 Si1 O22 W7 -179.9(4) .
O21 Si1 O22 W7 -58.6(5) .
O19 Si1 O22 W7 61.2(5) .
O20 Si1 O22 W9 -61.2(5) .
O21 Si1 O22 W9 60.1(5) .
O19 Si1 O22 W9 179.9(4) .
O33 W8 O25 W3 -135.4(8) .
O24 W8 O25 W3 -33.2(8) .
O30 W8 O25 W3 126.1(8) .
O29 W8 O25 W3 41.5(15) .
O22 W8 O25 W3 51.2(8) .
O34 W9 O26 W4 135.8(8) .
O27 W9 O26 W4 34.6(8) .
O30 W9 O26 W4 -124.9(8) .
O31 W9 O26 W4 -44.9(14) .
O22 W9 O26 W4 -51.7(7) .
O34 W9 O27 W5 -133.4(8) .
O26 W9 O27 W5 -32.2(8) .
O30 W9 O27 W5 44.9(14) .
O31 W9 O27 W5 127.6(8) .
O22 W9 O27 W5 54.3(8) .
O12 W6 O28 W7 -132.3(7) .
O18 W6 O28 W7 -30.7(8) .
O17 W6 O28 W7 129.4(7) .
O6 W6 O28 W7 41.5(15) .
O21 W6 O28 W7 55.5(7) .
C131 N101 C101 C102 58.6(16) .
C111 N101 C101 C102 -60.6(16) .
C121 N101 C101 C102 179.3(12) .
N101 C101 C102 C103 -175.0(14) .
C101 C102 C103 C104 -173.4(16) .
C131 N101 C111 C112 177.8(12) .
C121 N101 C111 C112 56.2(15) .
C101 N101 C111 C112 -61.0(15) .
N101 C111 C112 C113 -175.2(13) .
C111 C112 C113 C114 173(2) .
C131 N101 C121 C122 -59.7(15) .
C111 N101 C121 C122 59.7(14) .
C101 N101 C121 C122 179.8(11) .
N101 C121 C122 C123 -177.6(11) .
C121 C122 C123 C124 -178.7(13) .
C111 N101 C131 C132 173.7(13) .
C121 N101 C131 C132 -65.0(16) .
C101 N101 C131 C132 52.6(17) .
N101 C131 C132 C133 164.8(14) .
C131 C132 C133 C134 171.3(18) .
C231 N201 C201 C202 57.8(14) .
C221 N201 C201 C202 179.5(11) .
C211 N201 C201 C202 -60.0(14) .
N201 C201 C202 C203 166.7(11) .
C201 C202 C203 C204 170.0(14) .
C201 N201 C211 C212 -54.1(15) .
C231 N201 C211 C212 -176.1(12) .
C221 N201 C211 C212 62.5(15) .
N201 C211 C212 C213 174.1(12) .
C211 C212 C213 C214 -179.7(16) .
C201 N201 C221 C222 178.9(10) .
C231 N201 C221 C222 -59.2(13) .
C211 N201 C221 C222 57.9(13) .
N201 C221 C222 C223 171.3(10) .
C221 C222 C223 C224 64.2(15) .
C201 N201 C231 C232 62.1(13) .
C221 N201 C231 C232 -55.2(13) .
C211 N201 C231 C232 -176.1(10) .
N201 C231 C232 C233 -171.7(10) .
C231 C232 C233 C234 71.7(14) .
C331 N301 C301 C302 178.1(15) .
C321 N301 C301 C302 53.1(19) .
C311 N301 C301 C302 -62.7(19) .
N301 C301 C302 C303 173.7(15) .
C301 C302 C303 C304 163.3(18) .
C331 N301 C311 C312 65.0(17) .
C301 N301 C311 C312 -55.1(18) .
C321 N301 C311 C312 -172.3(14) .
N301 C311 C312 C313 -165.3(13) .
C311 C312 C313 C314 -179(2) .
C331 N301 C321 C322 50.8(17) .
C301 N301 C321 C322 173.2(13) .
C311 N301 C321 C322 -68.2(15) .
N301 C321 C322 C323 -179.2(12) .
C321 C322 C323 C324 178.1(14) .
C301 N301 C331 C332 -68.9(17) .
C321 N301 C331 C332 52.8(18) .
C311 N301 C331 C332 170.6(14) .
N301 C331 C332 C333 176.7(16) .
C331 C332 C333 C334 175(2) .
C411 N401 C401 C402 -129(3) .
C411 N401 C401 C402 51(3) 2_567
N401 C401 C402 C403 -165(2) .
C401 C402 C403 C404 -176(3) .
C401 N401 C411 C412 95(2) .
C401 N401 C411 C412 -85(2) 2_567
N401 C411 C412 C413 116(2) .
C411 C412 C413 C414 -167(3) .
Cl1 C1 C2 Cl2 -50(3) .
Cl3 C3 C4 Cl4 -63.2(17) .
Cl5 C5 C6 Cl6 61.5(18) .
