#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/50/7035031.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_7035031
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 Ga N7 O70 Si2 W18'
_chemical_formula_weight         6567.91
_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                106.6060(6)
_cell_angle_beta                 92.4161(8)
_cell_angle_gamma                97.9292(10)
_cell_formula_units_Z            1
_cell_length_a                   14.6663(2)
_cell_length_b                   18.6722(3)
_cell_length_c                   19.0211(3)
_cell_measurement_temperature    123(2)
_cell_volume                     4925.69(13)
_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 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_number            27152
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.579
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    10.841
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.118
_refine_diff_density_min         -6.831
_refine_diff_density_rms         0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         27152
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0794
_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)+(0.0880P)²+176.2823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20967
_reflns_number_total             27152
_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               7035031
_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   0.410
_shelx_estimated_absorpt_t_max   0.613
_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
Si1 Si 0.4996(2) 0.61579(17) 0.39686(17) 0.0208(6) Uani 1 1 d . .
W1 W 0.68587(4) 0.62307(3) 0.52460(3) 0.03463(13) Uani 1 1 d . .
W2 W 0.64180(3) 0.47305(3) 0.37282(3) 0.02600(11) Uani 1 1 d . .
W3 W 0.44409(5) 0.45900(4) 0.24268(3) 0.04925(19) Uani 1 1 d . .
W4 W 0.31277(5) 0.59057(3) 0.27297(3) 0.04340(16) Uani 1 1 d . .
W5 W 0.35952(5) 0.75339(4) 0.43841(4) 0.0515(2) Uani 1 1 d . .
W6 W 0.53677(4) 0.76987(3) 0.55485(3) 0.03410(13) Uani 1 1 d . .
W7 W 0.69748(4) 0.75112(3) 0.40762(3) 0.03616(14) Uani 1 1 d . .
W8 W 0.65121(4) 0.60258(3) 0.25669(3) 0.03325(13) Uani 1 1 d . .
W9 W 0.51750(4) 0.73825(3) 0.28754(4) 0.03856(15) Uani 1 1 d . .
Ga1 Ga 0.5000 0.5000 0.5000 0.0214(3) Uani 1 2 d S P
O1 O 0.6101(6) 0.5524(5) 0.5635(4) 0.0252(16) Uani 1 1 d . .
O2 O 0.5758(6) 0.4310(5) 0.4409(4) 0.0241(16) Uani 1 1 d . .
O3 O 0.3482(7) 0.4096(5) 0.2923(5) 0.032(2) Uani 1 1 d . .
O4 O 0.2322(6) 0.5174(5) 0.3130(5) 0.0322(19) Uani 1 1 d . .
O5 O 0.2891(7) 0.7130(5) 0.5093(5) 0.033(2) Uani 1 1 d . .
O6 O 0.4419(7) 0.7195(5) 0.6048(5) 0.0324(19) Uani 1 1 d . .
O7 O 0.7779(7) 0.6489(5) 0.5905(6) 0.040(2) Uani 1 1 d . .
O8 O 0.7060(7) 0.4027(5) 0.3386(5) 0.036(2) Uani 1 1 d . .
O9 O 0.4428(7) 0.3833(6) 0.1655(5) 0.037(2) Uani 1 1 d . .
O10 O 0.2282(7) 0.6053(6) 0.2167(6) 0.041(2) Uani 1 1 d . .
O11 O 0.2898(7) 0.8174(5) 0.4310(5) 0.033(2) Uani 1 1 d . .
O12 O 0.5809(6) 0.8438(5) 0.6300(5) 0.0322(19) Uani 1 1 d . .
O13 O 0.7240(6) 0.5371(5) 0.4543(5) 0.0262(17) Uani 1 1 d . .
O14 O 0.5334(6) 0.4411(5) 0.3068(5) 0.0278(17) Uani 1 1 d . .
O15 O 0.3520(6) 0.5050(5) 0.2068(5) 0.0288(18) Uani 1 1 d . .
O16 O 0.3058(6) 0.6671(5) 0.3625(5) 0.0311(19) Uani 1 1 d . .
O17 O 0.4422(6) 0.8157(5) 0.5202(5) 0.0260(17) Uani 1 1 d . .
O18 O 0.6094(6) 0.6955(5) 0.5642(5) 0.0282(18) Uani 1 1 d . .
O19 O 0.5548(6) 0.5660(5) 0.4379(5) 0.0266(17) Uani 1 1 d . .
O20 O 0.4231(6) 0.5594(5) 0.3355(5) 0.0239(16) Uani 1 1 d . .
O21 O 0.4586(6) 0.6803(4) 0.4579(5) 0.0238(16) Uani 1 1 d . .
O22 O 0.5726(6) 0.6600(5) 0.3533(5) 0.0260(17) Uani 1 1 d . .
O23 O 0.7222(6) 0.6819(5) 0.4600(5) 0.0304(18) Uani 1 1 d . .
O24 O 0.6802(6) 0.5425(5) 0.3180(5) 0.0294(18) Uani 1 1 d . .
O25 O 0.5427(7) 0.5298(5) 0.2214(5) 0.0298(18) Uani 1 1 d . .
O26 O 0.4165(6) 0.6605(5) 0.2507(5) 0.0263(17) Uani 1 1 d . .
O27 O 0.4504(6) 0.7754(5) 0.3691(5) 0.0286(18) Uani 1 1 d . .
O28 O 0.6192(6) 0.7893(5) 0.4832(5) 0.0285(18) Uani 1 1 d . .
O29 O 0.7398(6) 0.6849(5) 0.3199(5) 0.0299(18) Uani 1 1 d . .
O30 O 0.5937(6) 0.6742(5) 0.2236(5) 0.0306(19) Uani 1 1 d . .
O31 O 0.6310(6) 0.7938(5) 0.3440(5) 0.0284(18) Uani 1 1 d . .
O32 O 0.7939(8) 0.8193(7) 0.4338(6) 0.048(3) Uani 1 1 d . .
O33 O 0.7199(7) 0.5754(6) 0.1861(5) 0.037(2) Uani 1 1 d . .
O34 O 0.4998(8) 0.7966(7) 0.2346(8) 0.053(3) Uani 1 1 d . .
O1W O 0.2144(8) 0.5643(6) 0.4590(6) 0.045(2) Uani 1 1 d . .
N101 N 0.2793(10) 0.1737(8) 0.1777(8) 0.049(3) Uiso 1 1 d . .
C111 C 0.2738(15) 0.0913(13) 0.1429(12) 0.065(5) Uiso 1 1 d . .
C112 C 0.3050(18) 0.0700(15) 0.0640(14) 0.080(6) Uiso 1 1 d . .
C113 C 0.293(2) -0.0154(17) 0.0324(16) 0.091(8) Uiso 1 1 d . .
C114 C 0.328(3) -0.039(2) -0.043(2) 0.134(13) Uiso 1 1 d . .
C121 C 0.2647(15) 0.1883(12) 0.2610(12) 0.064(5) Uiso 1 1 d . .
C122 C 0.1744(16) 0.1513(13) 0.2789(13) 0.072(6) Uiso 1 1 d . .
C123 C 0.1727(14) 0.1603(11) 0.3604(11) 0.057(4) Uiso 1 1 d . .
C124 C 0.088(2) 0.1138(18) 0.3767(17) 0.100(9) Uiso 1 1 d . .
C131 C 0.2046(16) 0.2036(13) 0.1393(13) 0.068(5) Uiso 1 1 d . .
C132 C 0.2011(18) 0.2839(15) 0.1664(14) 0.081(7) Uiso 1 1 d . .
C133 C 0.120(2) 0.3058(19) 0.1269(18) 0.106(9) Uiso 1 1 d . .
C134 C 0.126(2) 0.3864(19) 0.1352(18) 0.107(9) Uiso 1 1 d . .
C141 C 0.3740(14) 0.2207(12) 0.1770(11) 0.060(5) Uiso 1 1 d . .
C142 C 0.4548(14) 0.1904(11) 0.2015(11) 0.058(4) Uiso 1 1 d . .
C143 C 0.5469(15) 0.2422(12) 0.1998(12) 0.066(5) Uiso 1 1 d . .
C144 C 0.6283(15) 0.2116(12) 0.2226(12) 0.065(5) Uiso 1 1 d . .
N201 N 0.9511(10) 0.5285(8) 0.2825(8) 0.050(3) Uiso 1 1 d . .
C211 C 0.9281(14) 0.5984(11) 0.3365(11) 0.059(5) Uiso 1 1 d . .
C212 C 1.0124(15) 0.6530(12) 0.3827(12) 0.062(5) Uiso 1 1 d . .
C213 C 0.980(2) 0.7208(18) 0.4360(18) 0.103(9) Uiso 1 1 d . .
C214 C 1.069(2) 0.7712(16) 0.4876(16) 0.090(8) Uiso 1 1 d . .
C221 C 1.0139(15) 0.5475(12) 0.2254(12) 0.063(5) Uiso 1 1 d . .
C222 C 0.9747(18) 0.6013(14) 0.1865(14) 0.078(6) Uiso 1 1 d . .
C223 C 1.028(2) 0.5967(16) 0.1169(16) 0.091(8) Uiso 1 1 d . .
C224 C 0.999(3) 0.655(2) 0.080(2) 0.129(12) Uiso 1 1 d . .
C231 C 1.0034(12) 0.4840(10) 0.3220(9) 0.047(4) Uiso 1 1 d . .
C232 C 0.9530(16) 0.4597(13) 0.3816(13) 0.070(6) Uiso 1 1 d . .
C233 C 1.0120(17) 0.4076(14) 0.4092(14) 0.076(6) Uiso 1 1 d . .
C234 C 1.007(2) 0.334(2) 0.3566(19) 0.110(10) Uiso 1 1 d . .
C241 C 0.8586(12) 0.4820(10) 0.2450(9) 0.046(4) Uiso 1 1 d . .
C242 C 0.8701(15) 0.4086(12) 0.1857(12) 0.062(5) Uiso 1 1 d . .
C243 C 0.7717(14) 0.3669(12) 0.1533(11) 0.060(5) Uiso 1 1 d . .
C244 C 0.7757(18) 0.2906(15) 0.0915(15) 0.083(7) Uiso 1 1 d . .
N301 N 0.7117(8) 1.0171(7) 0.3626(7) 0.036(2) Uiso 1 1 d . .
C311 C 0.7590(12) 1.0933(10) 0.3542(10) 0.049(4) Uiso 1 1 d . .
C312 C 0.7950(15) 1.0890(13) 0.2799(12) 0.067(5) Uiso 1 1 d . .
C313 C 0.8443(17) 1.1682(14) 0.2859(14) 0.077(6) Uiso 1 1 d . .
C314 C 0.885(2) 1.1678(18) 0.2104(18) 0.102(9) Uiso 1 1 d . .
C321 C 0.6296(10) 0.9826(8) 0.3063(8) 0.037(3) Uiso 1 1 d . .
C322 C 0.5557(12) 1.0329(10) 0.3131(9) 0.046(4) Uiso 1 1 d . .
C323 C 0.4700(12) 0.9872(10) 0.2607(10) 0.050(4) Uiso 1 1 d . .
C324 C 0.4887(17) 0.9641(14) 0.1766(13) 0.074(6) Uiso 1 1 d . .
C331 C 0.6875(10) 1.0351(8) 0.4411(8) 0.037(3) Uiso 1 1 d . .
C332 C 0.6330(12) 0.9687(9) 0.4608(9) 0.045(3) Uiso 1 1 d . .
C333 C 0.6243(11) 0.9921(9) 0.5452(9) 0.044(3) Uiso 1 1 d . .
C334 C 0.7138(14) 0.9989(12) 0.5913(11) 0.060(5) Uiso 1 1 d . .
C341 C 0.7772(9) 0.9586(8) 0.3477(7) 0.033(3) Uiso 1 1 d . .
C342 C 0.8663(13) 0.9771(11) 0.3959(10) 0.054(4) Uiso 1 1 d . .
C343 C 0.9326(15) 0.9225(12) 0.3626(12) 0.065(5) Uiso 1 1 d . .
C344 C 1.0148(19) 0.9236(15) 0.4145(15) 0.084(7) Uiso 1 1 d . .
N401 N 0.5000 0.5000 0.0000 0.092(9) Uiso 1 2 d S P
C411 C 0.435(3) 0.519(3) 0.058(3) 0.164(17) Uiso 1 1 d D .
C412 C 0.338(3) 0.474(2) 0.022(2) 0.136(13) Uiso 1 1 d D .
C413 C 0.283(3) 0.558(3) 0.037(3) 0.164(17) Uiso 1 1 d D .
C414 C 0.194(3) 0.520(2) -0.010(2) 0.147(15) Uiso 1 1 d D .
C421 C 0.516(4) 0.430(2) 0.038(3) 0.179(19) Uiso 1 1 d D .
C422 C 0.499(2) 0.353(2) -0.0204(19) 0.116(11) Uiso 1 1 d D .
C423 C 0.543(5) 0.304(3) 0.020(3) 0.24(3) Uiso 1 1 d D .
C424 C 0.513(3) 0.223(2) -0.029(2) 0.130(12) Uiso 1 1 d D .
C11 C 0.251(2) 0.8022(16) 0.2544(16) 0.089(7) Uiso 1 1 d . .
C12 C 0.2768(17) 0.7658(14) 0.1803(14) 0.076(6) Uiso 1 1 d . .
Cl11 Cl 0.1267(6) 0.7978(5) 0.2568(5) 0.107(2) Uiso 1 1 d . .
Cl12 Cl 0.2487(6) 0.8123(5) 0.1153(5) 0.109(2) Uiso 1 1 d . .
C21 C 0.774(3) 0.745(2) 0.144(2) 0.129(12) Uiso 1 1 d . .
C22 C 0.7062(17) 0.7988(14) 0.1603(13) 0.074(6) Uiso 1 1 d . .
Cl21 Cl 0.7588(10) 0.7207(8) 0.0346(8) 0.178(5) Uiso 1 1 d . .
Cl22 Cl 0.7503(6) 0.8838(5) 0.1383(5) 0.115(3) Uiso 1 1 d . .
C31 C 0.996(3) 0.144(2) -0.061(2) 0.119(11) Uiso 1 1 d . .
C32 C 0.966(3) 0.096(3) -0.132(3) 0.160(16) Uiso 1 1 d . .
Cl31 Cl 0.9688(10) 0.1105(9) 0.0181(8) 0.185(5) Uiso 1 1 d . .
Cl32 Cl 1.0001(11) 0.0112(10) -0.1514(9) 0.198(6) 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'
Ga Ga 0.2307 1.6083 '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
O20 Si1 O21 114.4(5) . .
O20 Si1 O19 109.1(5) . .
O21 Si1 O19 109.6(5) . .
O20 Si1 O22 107.0(4) . .
O21 Si1 O22 107.0(4) . .
O19 Si1 O22 109.7(5) . .
O7 W1 O18 101.8(4) . .
O7 W1 O23 102.5(5) . .
O18 W1 O23 86.9(4) . .
O7 W1 O1 98.7(4) . .
O18 W1 O1 88.6(4) . .
O23 W1 O1 158.8(4) . .
O7 W1 O13 100.9(4) . .
O18 W1 O13 157.3(4) . .
O23 W1 O13 88.0(4) . .
O1 W1 O13 88.2(4) . .
O7 W1 O19 169.7(4) . .
O18 W1 O19 83.4(3) . .
O23 W1 O19 86.5(3) . .
O1 W1 O19 72.4(3) . .
O13 W1 O19 74.2(3) . .
O8 W2 O14 102.1(4) . .
O8 W2 O13 100.6(4) . .
O14 W2 O13 157.3(4) . .
O8 W2 O24 101.4(4) . .
O14 W2 O24 86.6(4) . .
O13 W2 O24 88.4(4) . .
O8 W2 O2 99.3(4) . .
O14 W2 O2 88.4(4) . .
O13 W2 O2 88.6(4) . .
O24 W2 O2 159.2(4) . .
O8 W2 O19 171.1(4) . .
O14 W2 O19 82.9(3) . .
O13 W2 O19 74.7(3) . .
O24 W2 O19 86.2(3) . .
O2 W2 O19 73.2(3) . .
O9 W3 O14 101.7(4) . .
O9 W3 O15 97.9(4) . .
O14 W3 O15 160.4(4) . .
O9 W3 O25 99.2(4) . .
O14 W3 O25 86.3(4) . .
O15 W3 O25 91.4(4) . .
O9 W3 O3 97.1(4) . .
O14 W3 O3 87.7(4) . .
O15 W3 O3 89.1(4) . .
O25 W3 O3 163.5(4) . .
O9 W3 O20 170.6(4) . .
O14 W3 O20 87.2(3) . .
O15 W3 O20 73.2(3) . .
O25 W3 O20 84.3(3) . .
O3 W3 O20 80.0(3) . .
O10 W4 O16 101.9(5) . .
O10 W4 O15 99.4(5) . .
O16 W4 O15 158.6(4) . .
O10 W4 O26 97.2(4) . .
O16 W4 O26 88.0(4) . .
O15 W4 O26 91.2(4) . .
O10 W4 O4 96.7(4) . .
O16 W4 O4 88.2(4) . .
O15 W4 O4 87.5(4) . .
O26 W4 O4 166.0(4) . .
O10 W4 O20 173.3(4) . .
O16 W4 O20 84.7(3) . .
O15 W4 O20 74.0(3) . .
O26 W4 O20 84.0(3) . .
O4 W4 O20 82.3(3) . .
O11 W5 O16 101.8(4) . .
O11 W5 O17 99.1(4) . .
O16 W5 O17 159.1(4) . .
O11 W5 O5 97.0(4) . .
O16 W5 O5 89.0(4) . .
O17 W5 O5 87.8(4) . .
O11 W5 O27 97.2(4) . .
O16 W5 O27 88.0(4) . .
O17 W5 O27 90.0(4) . .
O5 W5 O27 165.8(4) . .
O11 W5 O21 173.8(4) . .
O16 W5 O21 84.4(3) . .
O17 W5 O21 74.7(3) . .
O5 W5 O21 83.1(3) . .
O27 W5 O21 82.7(3) . .
O12 W6 O18 101.0(4) . .
O12 W6 O17 98.1(4) . .
O18 W6 O17 160.6(4) . .
O12 W6 O28 100.0(4) . .
O18 W6 O28 86.7(4) . .
O17 W6 O28 92.8(4) . .
O12 W6 O6 97.2(4) . .
O18 W6 O6 86.1(4) . .
O17 W6 O6 88.7(4) . .
O28 W6 O6 162.4(4) . .
O12 W6 O21 171.2(4) . .
O18 W6 O21 86.7(3) . .
O17 W6 O21 74.0(3) . .
O28 W6 O21 84.4(3) . .
O6 W6 O21 79.2(3) . .
O32 W7 O23 102.3(5) . .
O32 W7 O28 100.9(5) . .
O23 W7 O28 86.8(4) . .
O32 W7 O31 99.2(5) . .
O23 W7 O31 158.5(4) . .
O28 W7 O31 88.6(4) . .
O32 W7 O29 99.0(5) . .
O23 W7 O29 88.9(4) . .
O28 W7 O29 160.1(4) . .
O31 W7 O29 88.3(4) . .
O32 W7 O22 170.6(4) . .
O23 W7 O22 84.0(3) . .
O28 W7 O22 86.3(3) . .
O31 W7 O22 74.8(3) . .
O29 W7 O22 73.9(3) . .
O33 W8 O25 100.9(5) . .
O33 W8 O24 101.8(4) . .
O25 W8 O24 86.4(4) . .
O33 W8 O30 99.2(4) . .
O25 W8 O30 89.5(4) . .
O24 W8 O30 158.9(4) . .
O33 W8 O29 97.3(5) . .
O25 W8 O29 161.7(4) . .
O24 W8 O29 88.0(4) . .
O30 W8 O29 89.5(4) . .
O33 W8 O22 169.8(4) . .
O25 W8 O22 87.7(3) . .
O24 W8 O22 83.9(3) . .
O30 W8 O22 75.3(3) . .
O29 W8 O22 74.4(3) . .
O34 W9 O26 100.5(5) . .
O34 W9 O27 102.2(5) . .
O26 W9 O27 87.4(4) . .
O34 W9 O31 99.6(5) . .
O26 W9 O31 159.8(4) . .
O27 W9 O31 90.1(4) . .
O34 W9 O30 98.7(5) . .
O26 W9 O30 88.1(4) . .
O27 W9 O30 159.0(4) . .
O31 W9 O30 87.1(4) . .
O34 W9 O22 168.5(4) . .
O26 W9 O22 87.0(3) . .
O27 W9 O22 86.7(3) . .
O31 W9 O22 72.9(3) . .
O30 W9 O22 72.6(3) . .
O1 Ga1 O1 180.0 2_666 .
O1 Ga1 O2 91.4(4) 2_666 .
O1 Ga1 O2 88.6(4) . .
O1 Ga1 O2 88.6(4) 2_666 2_666
O1 Ga1 O2 91.4(4) . 2_666
O2 Ga1 O2 180.0 . 2_666
O1 Ga1 O19 99.3(3) 2_666 .
O1 Ga1 O19 80.7(3) . .
O2 Ga1 O19 80.8(3) . .
O2 Ga1 O19 99.2(3) 2_666 .
O1 Ga1 O19 80.7(3) 2_666 2_666
O1 Ga1 O19 99.3(3) . 2_666
O2 Ga1 O19 99.2(3) . 2_666
O2 Ga1 O19 80.8(3) 2_666 2_666
O19 Ga1 O19 180.0 . 2_666
W1 O1 Ga1 113.5(4) . .
W2 O2 Ga1 112.7(4) . .
W2 O13 W1 121.5(4) . .
W3 O14 W2 151.7(5) . .
W3 O15 W4 118.3(4) . .
W5 O16 W4 151.0(5) . .
W5 O17 W6 117.1(4) . .
W1 O18 W6 151.1(5) . .
Si1 O19 Ga1 127.0(5) . .
Si1 O19 W2 122.3(5) . .
Ga1 O19 W2 93.3(3) . .
Si1 O19 W1 121.7(5) . .
Ga1 O19 W1 93.3(3) . .
W2 O19 W1 89.6(3) . .
Si1 O20 W4 127.2(5) . .
Si1 O20 W3 127.9(5) . .
W4 O20 W3 94.4(3) . .
Si1 O21 W5 127.4(5) . .
Si1 O21 W6 127.6(5) . .
W5 O21 W6 94.1(3) . .
Si1 O22 W8 125.5(4) . .
Si1 O22 W7 125.8(5) . .
W8 O22 W7 93.4(3) . .
Si1 O22 W9 119.3(4) . .
W8 O22 W9 91.8(3) . .
W7 O22 W9 91.7(3) . .
W7 O23 W1 150.7(5) . .
W8 O24 W2 150.5(5) . .
W8 O25 W3 147.9(5) . .
W9 O26 W4 147.5(5) . .
W9 O27 W5 148.4(5) . .
W7 O28 W6 148.3(5) . .
W8 O29 W7 118.2(5) . .
W8 O30 W9 120.4(4) . .
W7 O31 W9 120.6(4) . .
C111 N101 C141 114.7(15) . .
C111 N101 C131 109.5(15) . .
C141 N101 C131 108.9(14) . .
C111 N101 C121 108.9(15) . .
C141 N101 C121 104.3(14) . .
C131 N101 C121 110.4(15) . .
N101 C111 C112 114.2(18) . .
C113 C112 C111 110(2) . .
C114 C113 C112 112(3) . .
C122 C121 N101 116.4(18) . .
C121 C122 C123 111.9(19) . .
C122 C123 C124 112(2) . .
C132 C131 N101 116.6(19) . .
C131 C132 C133 112(2) . .
C134 C133 C132 115(3) . .
C142 C141 N101 114.7(16) . .
C141 C142 C143 110.8(17) . .
C144 C143 C142 111.3(18) . .
C211 N201 C231 110.7(14) . .
C211 N201 C241 106.0(14) . .
C231 N201 C241 111.0(13) . .
C211 N201 C221 112.0(15) . .
C231 N201 C221 106.3(14) . .
C241 N201 C221 110.9(14) . .
N201 C211 C212 114.8(16) . .
C213 C212 C211 110(2) . .
C212 C213 C214 107(2) . .
N201 C221 C222 112.5(17) . .
C223 C222 C221 106(2) . .
C224 C223 C222 109(3) . .
C232 C231 N201 114.9(15) . .
C231 C232 C233 107.4(18) . .
C234 C233 C232 113(2) . .
N201 C241 C242 112.7(14) . .
C241 C242 C243 107.2(16) . .
C242 C243 C244 111.3(18) . .
C331 N301 C321 114.0(11) . .
C331 N301 C341 110.5(11) . .
C321 N301 C341 105.1(10) . .
C331 N301 C311 105.1(11) . .
C321 N301 C311 111.3(11) . .
C341 N301 C311 110.9(11) . .
C312 C311 N301 115.3(15) . .
C311 C312 C313 106.2(18) . .
C312 C313 C314 109(2) . .
N301 C321 C322 112.8(12) . .
C321 C322 C323 108.0(13) . .
C322 C323 C324 113.8(16) . .
N301 C331 C332 114.5(12) . .
C331 C332 C333 108.8(13) . .
C334 C333 C332 114.2(14) . .
C342 C341 N301 117.5(12) . .
C341 C342 C343 110.4(15) . .
C344 C343 C342 114.8(19) . .
C411 N401 C411 180(3) . 2_665
C411 N401 C421 97(2) . 2_665
C411 N401 C421 83(2) 2_665 2_665
C411 N401 C421 83(2) . .
C411 N401 C421 97(2) 2_665 .
C421 N401 C421 180.0 2_665 .
N401 C411 C412 105(3) . .
C411 C412 C413 95(3) . .
C414 C413 C412 97(3) . .
C422 C421 N401 111(3) . .
C421 C422 C423 101(3) . .
C424 C423 C422 104(4) . .
C12 C11 Cl11 112(2) . .
C11 C12 Cl12 113.0(19) . .
C22 C21 Cl21 97(2) . .
C21 C22 Cl22 110(2) . .
C32 C31 Cl31 119(3) . .
C31 C32 Cl32 114(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O20 1.610(9) .
Si1 O21 1.619(8) .
Si1 O19 1.644(9) .
Si1 O22 1.655(9) .
W1 O7 1.719(10) .
W1 O18 1.888(9) .
W1 O23 1.915(9) .
W1 O1 1.935(8) .
W1 O13 1.940(8) .
W1 O19 2.390(9) .
W2 O8 1.716(9) .
W2 O14 1.898(9) .
W2 O13 1.916(9) .
W2 O24 1.925(9) .
W2 O2 1.925(8) .
W2 O19 2.385(8) .
W3 O9 1.719(10) .
W3 O14 1.880(9) .
W3 O15 1.899(9) .
W3 O25 1.957(10) .
W3 O3 1.993(9) .
W3 O20 2.244(8) .
W4 O10 1.706(10) .
W4 O16 1.902(10) .
W4 O15 1.906(9) .
W4 O26 2.005(8) .
W4 O4 2.017(9) .
W4 O20 2.206(8) .
W5 O11 1.707(9) .
W5 O16 1.878(10) .
W5 O17 1.913(9) .
W5 O5 1.983(8) .
W5 O27 1.997(9) .
W5 O21 2.215(8) .
W6 O12 1.707(10) .
W6 O18 1.905(8) .
W6 O17 1.914(8) .
W6 O28 1.937(9) .
W6 O6 1.997(9) .
W6 O21 2.245(8) .
W7 O32 1.717(11) .
W7 O23 1.905(9) .
W7 O28 1.916(9) .
W7 O31 1.927(9) .
W7 O29 1.954(9) .
W7 O22 2.301(8) .
W8 O33 1.715(9) .
W8 O25 1.903(9) .
W8 O24 1.907(8) .
W8 O30 1.910(9) .
W8 O29 1.938(9) .
W8 O22 2.291(9) .
W9 O34 1.718(11) .
W9 O26 1.879(8) .
W9 O27 1.886(9) .
W9 O31 1.933(9) .
W9 O30 1.952(9) .
W9 O22 2.373(8) .
Ga1 O1 1.935(8) 2_666
Ga1 O1 1.935(8) .
Ga1 O2 1.957(8) .
Ga1 O2 1.957(8) 2_666
Ga1 O19 2.049(8) .
Ga1 O19 2.049(8) 2_666
N101 C111 1.48(3) .
N101 C141 1.54(2) .
N101 C131 1.54(3) .
N101 C121 1.56(3) .
C111 C112 1.54(3) .
C112 C113 1.52(4) .
C113 C114 1.51(5) .
C121 C122 1.51(3) .
C122 C123 1.51(3) .
C123 C124 1.52(4) .
C131 C132 1.45(3) .
C132 C133 1.54(4) .
C133 C134 1.46(4) .
C141 C142 1.49(3) .
C142 C143 1.56(3) .
C143 C144 1.49(3) .
N201 C211 1.50(2) .
N201 C231 1.53(2) .
N201 C241 1.53(2) .
N201 C221 1.54(3) .
C211 C212 1.55(3) .
C212 C213 1.53(4) .
C213 C214 1.61(4) .
C221 C222 1.56(3) .
C222 C223 1.56(4) .
C223 C224 1.55(5) .
C231 C232 1.52(3) .
C232 C233 1.57(3) .
C233 C234 1.44(4) .
C241 C242 1.54(3) .
C242 C243 1.55(3) .
C243 C244 1.58(3) .
N301 C331 1.502(19) .
N301 C321 1.514(19) .
N301 C341 1.527(18) .
N301 C311 1.55(2) .
C311 C312 1.51(3) .
C312 C313 1.52(3) .
C313 C314 1.58(4) .
C321 C322 1.52(2) .
C322 C323 1.55(2) .
C323 C324 1.58(3) .
C331 C332 1.53(2) .
C332 C333 1.55(2) .
C333 C334 1.52(3) .
C341 C342 1.50(2) .
C342 C343 1.53(3) .
C343 C344 1.52(3) .
N401 C411 1.49(5) .
N401 C411 1.49(5) 2_665
N401 C421 1.70(5) 2_665
N401 C421 1.70(5) .
C411 C412 1.576(19) .
C412 C413 1.80(6) .
C413 C414 1.517(19) .
C421 C422 1.533(19) .
C422 C423 1.55(7) .
C423 C424 1.53(2) .
C11 C12 1.47(4) .
C11 Cl11 1.81(3) .
C12 Cl12 1.77(3) .
C21 C22 1.49(4) .
C21 Cl21 2.00(4) .
C22 Cl22 1.80(3) .
C31 C32 1.41(6) .
C31 Cl31 1.82(4) .
C32 Cl32 1.68(5) .
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
O9 W3 O14 W2 129.7(11) .
O15 W3 O14 W2 -52.7(18) .
O25 W3 O14 W2 31.0(11) .
O3 W3 O14 W2 -133.5(11) .
O20 W3 O14 W2 -53.4(11) .
O8 W2 O14 W3 -129.3(11) .
O13 W2 O14 W3 49.1(17) .
O24 W2 O14 W3 -28.4(11) .
O2 W2 O14 W3 131.5(11) .
O19 W2 O14 W3 58.2(11) .
O9 W3 O15 W4 174.4(5) .
O14 W3 O15 W4 -3.2(14) .
O25 W3 O15 W4 -86.1(5) .
O3 W3 O15 W4 77.3(5) .
O20 W3 O15 W4 -2.5(4) .
O11 W5 O16 W4 119.5(11) .
O17 W5 O16 W4 -62.3(16) .
O5 W5 O16 W4 -143.6(11) .
O27 W5 O16 W4 22.5(10) .
O21 W5 O16 W4 -60.4(10) .
O7 W1 O18 W6 130.0(11) .
O23 W1 O18 W6 27.8(11) .
O1 W1 O18 W6 -131.4(11) .
O13 W1 O18 W6 -49.6(16) .
O19 W1 O18 W6 -59.0(10) .
O20 Si1 O19 Ga1 -63.2(7) .
O21 Si1 O19 Ga1 62.7(7) .
O22 Si1 O19 Ga1 179.9(5) .
O20 Si1 O19 W2 61.0(6) .
O21 Si1 O19 W2 -173.0(5) .
O22 Si1 O19 W2 -55.9(6) .
O20 Si1 O19 W1 173.4(4) .
O21 Si1 O19 W1 -60.7(6) .
O22 Si1 O19 W1 56.5(6) .
O21 Si1 O20 W4 47.1(7) .
O19 Si1 O20 W4 170.2(5) .
O22 Si1 O20 W4 -71.2(6) .
O21 Si1 O20 W3 -177.5(5) .
O19 Si1 O20 W3 -54.4(7) .
O22 Si1 O20 W3 64.2(6) .
O20 Si1 O21 W5 -46.6(7) .
O19 Si1 O21 W5 -169.4(5) .
O22 Si1 O21 W5 71.8(6) .
O20 Si1 O21 W6 178.8(5) .
O19 Si1 O21 W6 55.9(7) .
O22 Si1 O21 W6 -62.9(6) .
O20 Si1 O22 W8 -54.5(6) .
O21 Si1 O22 W8 -177.5(5) .
O19 Si1 O22 W8 63.7(6) .
O20 Si1 O22 W7 178.5(5) .
O21 Si1 O22 W7 55.5(6) .
O19 Si1 O22 W7 -63.3(6) .
O20 Si1 O22 W9 62.0(6) .
O21 Si1 O22 W9 -61.0(6) .
O19 Si1 O22 W9 -179.8(4) .
O34 W9 O26 W4 -136.0(9) .
O27 W9 O26 W4 -34.0(9) .
O31 W9 O26 W4 49.2(16) .
O30 W9 O26 W4 125.5(9) .
O22 W9 O26 W4 52.8(9) .
O34 W9 O27 W5 132.7(10) .
O26 W9 O27 W5 32.5(10) .
O31 W9 O27 W5 -127.5(10) .
O30 W9 O27 W5 -45.2(17) .
O22 W9 O27 W5 -54.6(9) .
C141 N101 C111 C112 -53(2) .
C131 N101 C111 C112 70(2) .
C121 N101 C111 C112 -169.2(18) .
N101 C111 C112 C113 -177.7(19) .
C111 C112 C113 C114 -176(3) .
C111 N101 C121 C122 -59(2) .
C141 N101 C121 C122 177.7(18) .
C131 N101 C121 C122 61(2) .
N101 C121 C122 C123 172.3(17) .
C121 C122 C123 C124 -172(2) .
C111 N101 C131 C132 -179.4(19) .
C141 N101 C131 C132 -53(2) .
C121 N101 C131 C132 61(2) .
N101 C131 C132 C133 -177(2) .
C131 C132 C133 C134 -164(3) .
C111 N101 C141 C142 -48(2) .
C131 N101 C141 C142 -170.6(16) .
C121 N101 C141 C142 71.5(19) .
N101 C141 C142 C143 -179.4(16) .
C141 C142 C143 C144 -178.8(17) .
C231 N201 C211 C212 58(2) .
C241 N201 C211 C212 178.2(15) .
C221 N201 C211 C212 -61(2) .
N201 C211 C212 C213 -179.1(19) .
C211 C212 C213 C214 175(2) .
C211 N201 C221 C222 -52(2) .
C231 N201 C221 C222 -173.4(16) .
C241 N201 C221 C222 66(2) .
N201 C221 C222 C223 -164.1(18) .
C221 C222 C223 C224 -175(2) .
C211 N201 C231 C232 58(2) .
C241 N201 C231 C232 -59.6(19) .
C221 N201 C231 C232 179.7(16) .
N201 C231 C232 C233 173.8(16) .
C231 C232 C233 C234 -73(3) .
C211 N201 C241 C242 178.4(15) .
C231 N201 C241 C242 -61.4(18) .
C221 N201 C241 C242 56.6(19) .
N201 C241 C242 C243 179.2(14) .
C241 C242 C243 C244 179.8(17) .
C331 N301 C311 C312 176.8(15) .
C321 N301 C311 C312 -59.2(18) .
C341 N301 C311 C312 57.4(18) .
N301 C311 C312 C313 -175.9(16) .
C311 C312 C313 C314 179.1(19) .
C331 N301 C321 C322 58.3(16) .
C341 N301 C321 C322 179.5(12) .
C311 N301 C321 C322 -60.4(16) .
N301 C321 C322 C323 -172.1(12) .
C321 C322 C323 C324 -63.2(19) .
C321 N301 C331 C332 53.5(16) .
C341 N301 C331 C332 -64.6(15) .
C311 N301 C331 C332 175.7(13) .
N301 C331 C332 C333 172.5(12) .
C331 C332 C333 C334 -71.3(18) .
C331 N301 C341 C342 -56.4(16) .
C321 N301 C341 C342 -179.8(13) .
C311 N301 C341 C342 59.8(17) .
N301 C341 C342 C343 -166.6(14) .
C341 C342 C343 C344 -166.2(17) .
C421 N401 C411 C412 88(3) 2_665
C421 N401 C411 C412 -92(3) .
N401 C411 C412 C413 -122(3) .
C411 C412 C413 C414 170(3) .
C411 N401 C421 C422 126(4) .
C411 N401 C421 C422 -54(4) 2_665
N401 C421 C422 C423 164(4) .
C421 C422 C423 C424 170(4) .
Cl11 C11 C12 Cl12 65(2) .
Cl21 C21 C22 Cl22 -70(2) .
Cl31 C31 C32 Cl32 -55(5) .
