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#$Date: 2025-07-06 20:00:07 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/86/7718621.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_7718621
loop_
_publ_author_name
'Yarovoy, Spartak S.'
'Mirzaeva, Irina V.'
'Sukhikh, Taisiya S.'
'Mironov, Yuri V.'
'Yanshole, Vadim'
'Brylev, Konstantin A.'
_publ_section_title
;
 Tungsten oxide as a universal source for the synthesis of complexes with
 different nuclearities in WO₃/chalcogen/NaCN systems.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8644
_journal_page_last               8657
_journal_paper_doi               10.1039/d5dt00361j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C9 Cs2.75 N9 Na2.25 S4 W3, 2.25(H2 O)'
_chemical_formula_sum            'C9 H4.5 Cs2.75 N9 Na2.25 O2.25 S4 W3'
_chemical_formula_weight         1371.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-22 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.9850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4777(6)
_cell_length_b                   11.2976(4)
_cell_length_c                   13.2992(4)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.87
_cell_volume                     2767.31(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20480
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.153
_diffrn_reflns_theta_min         2.115
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    16.368
_exptl_absorpt_correction_T_max  0.1044
_exptl_absorpt_correction_T_min  0.0488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.4674.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.282
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.934
_refine_diff_density_min         -3.000
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0346
_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)+(0.0352P)²+37.4147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4894
_reflns_number_total             5518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00361j2.cif
_cod_data_source_block           ys2239
_cod_depositor_comments
'Adding full bibliography for 7718618--7718621.cif.'
_cod_database_code               7718621
_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_max   0.853
_shelx_estimated_absorpt_t_min   0.354
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Cs1) = Uanis(O1)
2. Others
 Fixed Sof: Cs1(0.375) Cs2(0.5) Na2(0.375) O1(0.125) O2(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.22527(5) 0.0000 0.13426(12) 0.02953(19) Uani 0.75 2 d S T P A 1
Cs2 Cs -0.07060(5) 0.29616(7) 0.12689(7) 0.03408(17) Uani 0.5 1 d . . P A 1
Cs3 Cs 0.41273(7) 0.5000 0.62231(9) 0.0792(3) Uani 1 2 d S T P A .
Na4 Na 0.5000 0.1813(4) 0.5000 0.0325(8) Uani 1 2 d S T P A .
Na1 Na 0.5000 0.5000 0.0000 0.0164(7) Uani 1 4 d S T P . .
Na2 Na 0.3434(3) 0.0000 0.4696(4) 0.0348(11) Uani 0.75 2 d S T P A .
W1 W 0.29823(2) 0.5000 0.22883(2) 0.01605(6) Uani 1 2 d S T P A .
W2 W 0.17658(2) 0.37772(2) 0.23282(2) 0.01579(5) Uani 1 1 d . . . . .
S1 S 0.24488(8) 0.34009(12) 0.12082(11) 0.0217(2) Uani 1 1 d . . . . .
S2 S 0.24977(9) 0.5000 0.37059(14) 0.0164(3) Uani 1 2 d S T P . .
S3 S 0.08518(10) 0.5000 0.12649(16) 0.0217(3) Uani 1 2 d S T P . .
C1 C 0.3743(5) 0.5000 0.1421(7) 0.0260(16) Uani 1 2 d S T P . .
N1 N 0.4174(5) 0.5000 0.1006(8) 0.0380(19) Uani 1 2 d S T P A .
C2 C 0.3804(3) 0.3829(6) 0.3306(6) 0.0316(13) Uani 1 1 d . . . . .
C3 C 0.2313(4) 0.2290(5) 0.3324(5) 0.0296(12) Uani 1 1 d . . . . .
N3 N 0.2580(5) 0.1463(5) 0.3772(5) 0.0468(17) Uani 1 1 d . . . . .
C4 C 0.1089(3) 0.2334(5) 0.1518(5) 0.0252(10) Uani 1 1 d . . . . .
C5 C 0.1116(3) 0.3535(5) 0.3382(5) 0.0257(11) Uani 1 1 d . . . . .
N5 N 0.0754(4) 0.3417(7) 0.3907(5) 0.0437(15) Uani 1 1 d . . . . .
N2 N 0.4271(4) 0.3255(7) 0.3823(6) 0.0494(18) Uani 1 1 d . . . . .
N4 N 0.0739(3) 0.1526(5) 0.1140(5) 0.0371(13) Uani 1 1 d . . . . .
O1W O 0.4324(7) 0.0000 0.3919(9) 0.078(3) Uani 1 2 d S T P . .
O1 O 0.240(2) 0.0000 0.134(5) 0.02953(19) Uani 0.25 2 d S T P B 2
O2 O -0.1124(8) 0.4519(12) 0.1776(12) 0.064(4) Uani 0.5 1 d . . P C 2
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'
Cs Cs -0.3680 2.1192 '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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0440
1.00 0.00 0.00 0.0420
0.00 0.00 1.00 0.0410
0.00 0.00 -1.00 0.0330
-1.00 0.00 -1.00 0.0300
1.00 0.00 1.00 0.0390
1.00 -1.00 -1.00 0.0500
0.00 -1.00 -1.00 0.0440
-1.00 1.00 0.00 0.0360
1.00 -1.00 0.00 0.0560
0.00 1.00 0.00 0.0190
0.00 -1.00 0.00 0.0560
-1.00 1.00 -1.00 0.0250
1.00 -1.00 1.00 0.0420
0.00 1.00 -1.00 0.0290
-1.00 -1.00 0.00 0.0410
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
_geom_angle_publ_flag
N1 Cs1 N3 133.59(16) 7 6 ?
N4 Cs1 N1 59.80(15) 6 7 ?
N4 Cs1 N1 59.80(15) . 7 ?
N4 Cs1 N3 102.04(18) . 6 ?
N4 Cs1 N3 73.89(17) 6 6 ?
N4 Cs1 N4 61.9(2) 6 . ?
N1 Cs2 C4 73.34(19) 3_445 2 ?
N1 Cs2 N4 58.32(18) 3_445 2 ?
N4 Cs2 N1 62.46(17) . 3_445 ?
N4 Cs2 C4 18.47(13) 2 2 ?
N4 Cs2 C4 75.20(15) . 2 ?
N4 Cs2 N4 59.81(19) . 2 ?
S2 Cs3 N2 62.11(10) . 6_565 ?
N3 Cs3 S2 60.57(10) 7_556 . ?
N3 Cs3 S2 60.57(10) 4_556 . ?
N3 Cs3 N3 52.8(2) 7_556 4_556 ?
N3 Cs3 N2 122.49(14) 7_556 6_565 ?
N3 Cs3 N2 94.60(16) 4_556 6_565 ?
N2 Cs3 S2 116.92(11) 5_666 . ?
N2 Cs3 S2 116.92(11) 2_656 . ?
N2 Cs3 N3 121.46(15) 5_666 4_556 ?
N2 Cs3 N3 121.46(15) 2_656 7_556 ?
N2 Cs3 N3 174.23(15) 2_656 4_556 ?
N2 Cs3 N3 174.23(15) 5_666 7_556 ?
N2 Cs3 N2 64.2(2) 5_666 2_656 ?
N2 Cs3 N2 88.29(19) 2_656 6_565 ?
N2 Cs3 N2 54.83(19) 5_666 6_565 ?
N5 Na4 N5 167.5(4) 7_556 8 ?
N5 Na4 O1W 87.1(4) 8 5_656 ?
N5 Na4 O1W 83.1(4) 8 . ?
N5 Na4 O1W 87.1(4) 7_556 . ?
N5 Na4 O1W 83.0(4) 7_556 5_656 ?
N2 Na4 N5 91.6(2) 2_656 7_556 ?
N2 Na4 N5 96.9(3) 2_656 8 ?
N2 Na4 N5 91.6(2) . 8 ?
N2 Na4 N5 96.9(3) . 7_556 ?
N2 Na4 N2 93.8(4) 2_656 . ?
N2 Na4 O1W 171.2(3) 2_656 . ?
N2 Na4 O1W 95.1(3) . . ?
N2 Na4 O1W 95.1(3) 2_656 5_656 ?
N2 Na4 O1W 171.2(3) . 5_656 ?
O1W Na4 O1W 76.1(4) . 5_656 ?
Cs1 Na1 Cs1 180.0 7 3 ?
Cs1 Na1 Cs2 105.440(16) 7 7 ?
Cs1 Na1 Cs2 74.560(16) 7 8 ?
Cs1 Na1 Cs2 105.440(16) 3 8 ?
Cs1 Na1 Cs2 74.560(16) 7 3 ?
Cs1 Na1 Cs2 105.440(16) 3 3 ?
Cs1 Na1 Cs2 74.560(16) 3 4 ?
Cs1 Na1 Cs2 105.440(16) 7 4 ?
Cs1 Na1 Cs2 74.560(16) 3 7 ?
Cs2 Na1 Cs2 180.0 4 8 ?
Cs2 Na1 Cs2 106.47(2) 7 4 ?
Cs2 Na1 Cs2 106.47(2) 3 8 ?
Cs2 Na1 Cs2 180.00(2) 7 3 ?
Cs2 Na1 Cs2 73.53(2) 3 4 ?
Cs2 Na1 Cs2 73.53(2) 7 8 ?
N1 Na1 Cs1 124.3(2) . 3 ?
N1 Na1 Cs1 55.7(2) . 7 ?
N1 Na1 Cs1 55.7(2) 5_665 3 ?
N1 Na1 Cs1 124.3(2) 5_665 7 ?
N1 Na1 Cs2 126.36(3) . 7 ?
N1 Na1 Cs2 53.64(3) . 3 ?
N1 Na1 Cs2 126.36(3) . 4 ?
N1 Na1 Cs2 53.64(3) 5_665 4 ?
N1 Na1 Cs2 53.64(3) 5_665 7 ?
N1 Na1 Cs2 53.64(3) . 8 ?
N1 Na1 Cs2 126.36(3) 5_665 8 ?
N1 Na1 Cs2 126.36(3) 5_665 3 ?
N1 Na1 N1 180.0 . 5_665 ?
N1 Na1 N4 88.8(2) . 4 ?
N1 Na1 N4 88.8(2) 5_665 3 ?
N1 Na1 N4 91.2(2) . 3 ?
N1 Na1 N4 88.8(2) . 7 ?
N1 Na1 N4 91.2(2) 5_665 7 ?
N1 Na1 N4 88.8(2) 5_665 8 ?
N1 Na1 N4 91.2(2) . 8 ?
N1 Na1 N4 91.2(2) 5_665 4 ?
N4 Na1 Cs1 53.54(15) 3 3 ?
N4 Na1 Cs1 126.46(15) 4 3 ?
N4 Na1 Cs1 53.54(15) 4 7 ?
N4 Na1 Cs1 126.46(15) 7 3 ?
N4 Na1 Cs1 53.54(15) 8 3 ?
N4 Na1 Cs1 126.46(15) 8 7 ?
N4 Na1 Cs1 126.46(15) 3 7 ?
N4 Na1 Cs1 53.54(15) 7 7 ?
N4 Na1 Cs2 127.84(14) 7 3 ?
N4 Na1 Cs2 127.84(14) 4 8 ?
N4 Na1 Cs2 58.56(17) 7 8 ?
N4 Na1 Cs2 58.56(17) 3 4 ?
N4 Na1 Cs2 52.16(14) 7 7 ?
N4 Na1 Cs2 127.84(14) 8 4 ?
N4 Na1 Cs2 52.16(14) 8 8 ?
N4 Na1 Cs2 58.56(17) 8 7 ?
N4 Na1 Cs2 121.44(17) 4 7 ?
N4 Na1 Cs2 52.16(14) 4 4 ?
N4 Na1 Cs2 121.44(17) 8 3 ?
N4 Na1 Cs2 58.56(17) 4 3 ?
N4 Na1 Cs2 127.84(14) 3 7 ?
N4 Na1 Cs2 121.44(17) 7 4 ?
N4 Na1 Cs2 121.44(17) 3 8 ?
N4 Na1 Cs2 52.16(14) 3 3 ?
N4 Na1 N4 180.0(3) 7 3 ?
N4 Na1 N4 89.8(3) 3 4 ?
N4 Na1 N4 180.0 8 4 ?
N4 Na1 N4 89.8(3) 7 8 ?
N4 Na1 N4 90.2(3) 7 4 ?
N4 Na1 N4 90.2(3) 3 8 ?
N3 Na2 N3 87.8(4) 6 . ?
N3 Na2 N5 92.9(2) 6 4_546 ?
N3 Na2 N5 92.9(2) . 7_556 ?
N3 Na2 N5 166.4(3) . 4_546 ?
N3 Na2 N5 166.4(3) 6 7_556 ?
N5 Na2 N5 83.3(4) 7_556 4_546 ?
O1W Na2 N3 105.7(3) . 6 ?
O1W Na2 N3 105.7(3) . . ?
O1W Na2 N5 87.2(3) . 4_546 ?
O1W Na2 N5 87.2(3) . 7_556 ?
W2 W1 W2 60.116(10) 6_565 . ?
S1 W1 W2 100.75(4) 6_565 . ?
S1 W1 W2 53.86(3) 6_565 6_565 ?
S1 W1 W2 100.75(4) . 6_565 ?
S1 W1 W2 53.86(3) . . ?
S1 W1 S1 101.59(7) . 6_565 ?
S1 W1 S2 106.11(4) . . ?
S1 W1 S2 106.11(4) 6_565 . ?
S2 W1 W2 54.34(3) . . ?
S2 W1 W2 54.34(3) . 6_565 ?
C1 W1 W2 139.06(16) . 6_565 ?
C1 W1 W2 139.06(16) . . ?
C1 W1 S1 85.21(16) . . ?
C1 W1 S1 85.21(16) . 6_565 ?
C1 W1 S2 161.6(3) . . ?
C1 W1 C2 80.7(3) . . ?
C1 W1 C2 80.7(3) . 6_565 ?
C2 W1 W2 98.41(18) . . ?
C2 W1 W2 98.41(18) 6_565 6_565 ?
C2 W1 W2 139.06(17) 6_565 . ?
C2 W1 W2 139.06(17) . 6_565 ?
C2 W1 S1 90.1(2) 6_565 6_565 ?
C2 W1 S1 160.84(18) 6_565 . ?
C2 W1 S1 90.1(2) . . ?
C2 W1 S1 160.84(18) . 6_565 ?
C2 W1 S2 84.72(17) 6_565 . ?
C2 W1 S2 84.72(17) . . ?
C2 W1 C2 74.9(4) 6_565 . ?
W1 W2 W2 59.941(5) . 6_565 ?
S1 W2 W1 53.70(3) . . ?
S1 W2 W2 100.48(3) . 6_565 ?
S1 W2 S2 105.99(5) . . ?
S2 W2 W1 54.38(4) . . ?
S2 W2 W2 54.28(3) . 6_565 ?
S3 W2 W1 100.53(4) . . ?
S3 W2 W2 53.68(3) . 6_565 ?
S3 W2 S1 101.64(6) . . ?
S3 W2 S2 105.81(4) . . ?
C3 W2 W1 98.24(18) . . ?
C3 W2 W2 140.11(16) . 6_565 ?
C3 W2 S1 88.82(18) . . ?
C3 W2 S2 85.84(16) . . ?
C3 W2 S3 161.21(18) . . ?
C3 W2 C5 77.7(2) . . ?
C4 W2 W1 139.46(15) . . ?
C4 W2 W2 139.25(16) . 6_565 ?
C4 W2 S1 85.77(16) . . ?
C4 W2 S2 161.16(17) . . ?
C4 W2 S3 85.57(16) . . ?
C4 W2 C3 79.6(2) . . ?
C4 W2 C5 80.7(2) . . ?
C5 W2 W1 138.94(15) . . ?
C5 W2 W2 97.19(16) . 6_565 ?
C5 W2 S1 162.33(17) . . ?
C5 W2 S2 84.57(15) . . ?
C5 W2 S3 88.63(18) . . ?
Cs1 S1 Cs1 121.65(3) . 7 ?
Cs1 S1 Cs2 73.17(3) . 8 ?
Cs1 S1 Cs2 80.88(3) . 2 ?
Cs2 S1 Cs1 79.06(3) 8 7 ?
Cs2 S1 Cs1 70.93(3) 2 7 ?
Cs2 S1 Cs2 120.65(3) 8 2 ?
W1 S1 Cs1 90.79(4) . 7 ?
W1 S1 Cs1 140.49(6) . . ?
W1 S1 Cs2 134.98(5) . 2 ?
W1 S1 Cs2 94.03(4) . 8 ?
W1 S1 W2 72.44(4) . . ?
W2 S1 Cs1 136.03(5) . 7 ?
W2 S1 Cs1 93.78(4) . . ?
W2 S1 Cs2 92.40(4) . 2 ?
W2 S1 Cs2 140.65(5) . 8 ?
Na2 S2 Cs3 84.65(10) 7_556 . ?
W1 S2 Cs3 105.49(6) . . ?
W1 S2 Na2 169.86(12) . 7_556 ?
W2 S2 Cs3 143.55(3) 6_565 . ?
W2 S2 Cs3 143.55(3) . . ?
W2 S2 Na2 100.64(9) . 7_556 ?
W2 S2 Na2 100.64(9) 6_565 7_556 ?
W2 S2 W1 71.28(5) . . ?
W2 S2 W1 71.28(5) 6_565 . ?
W2 S2 W2 71.45(5) . 6_565 ?
Cs2 S3 Cs2 79.37(3) . 2 ?
Cs2 S3 Cs2 79.37(3) 6_565 5_565 ?
Cs2 S3 Cs2 74.36(4) . 6_565 ?
Cs2 S3 Cs2 70.01(4) 2 5_565 ?
Cs2 S3 Cs2 120.59(5) . 5_565 ?
Cs2 S3 Cs2 120.59(5) 6_565 2 ?
W2 S3 Cs2 143.92(8) . 6_565 ?
W2 S3 Cs2 90.04(4) . 2 ?
W2 S3 Cs2 95.29(3) . . ?
W2 S3 Cs2 132.87(7) 6_565 2 ?
W2 S3 Cs2 90.04(4) 6_565 5_565 ?
W2 S3 Cs2 95.29(3) 6_565 6_565 ?
W2 S3 Cs2 132.87(7) . 5_565 ?
W2 S3 Cs2 143.92(8) 6_565 . ?
W2 S3 W2 72.65(6) . 6_565 ?
Cs2 C1 Cs1 90.82(16) 8 7 ?
Cs2 C1 Cs1 90.82(16) 3 7 ?
Cs2 C1 Cs2 141.9(2) 3 8 ?
W1 C1 Cs1 108.4(3) . 7 ?
W1 C1 Cs2 107.76(13) . 3 ?
W1 C1 Cs2 107.76(13) . 8 ?
N1 C1 Cs1 74.9(7) . 7 ?
N1 C1 Cs2 71.87(14) . 3 ?
N1 C1 Cs2 71.87(14) . 8 ?
N1 C1 W1 176.7(9) . . ?
Cs2 N1 Cs1 95.91(17) 8 7 ?
Cs2 N1 Cs1 95.91(17) 3 7 ?
Cs2 N1 Cs2 168.0(3) 3 8 ?
Na1 N1 Cs1 89.1(3) . 7 ?
Na1 N1 Cs2 91.22(13) . 3 ?
Na1 N1 Cs2 91.22(13) . 8 ?
C1 N1 Cs1 86.3(7) . 7 ?
C1 N1 Cs2 89.25(15) . 8 ?
C1 N1 Cs2 89.25(15) . 3 ?
C1 N1 Na1 175.4(9) . . ?
W1 C2 Cs2 100.8(2) . 8 ?
N2 C2 Cs2 77.8(5) . 8 ?
N2 C2 W1 175.4(6) . . ?
W2 C3 Cs1 102.2(2) . . ?
N3 C3 Cs1 72.5(5) . . ?
N3 C3 W2 174.6(6) . . ?
Cs1 N3 Cs3 84.10(15) . 7_556 ?
Na2 N3 Cs1 92.0(2) . . ?
Na2 N3 Cs3 99.5(2) . 7_556 ?
C3 N3 Cs1 89.4(5) . . ?
C3 N3 Cs3 96.3(6) . 7_556 ?
C3 N3 Na2 164.1(7) . . ?
Cs1 C4 Cs2 90.08(13) . 2 ?
W2 C4 Cs1 107.2(2) . . ?
W2 C4 Cs2 104.7(2) . 2 ?
N4 C4 Cs1 71.4(4) . . ?
N4 C4 Cs2 79.1(5) . 2 ?
N4 C4 W2 176.0(6) . . ?
Na2 C5 Cs2 133.2(2) 7_556 . ?
W2 C5 Cs2 98.23(19) . . ?
W2 C5 Na2 114.6(2) . 7_556 ?
N5 C5 Cs2 79.6(5) . . ?
N5 C5 Na2 66.7(5) . 7_556 ?
N5 C5 W2 177.7(6) . . ?
Na4 N5 Cs2 97.1(2) 7_556 . ?
Na4 N5 Na2 89.5(3) 7_556 7_556 ?
Na2 N5 Cs2 146.1(3) 7_556 . ?
C5 N5 Cs2 82.9(5) . . ?
C5 N5 Na4 179.6(7) . 7_556 ?
C5 N5 Na2 90.2(5) . 7_556 ?
Cs2 N2 Cs3 85.42(15) 8 5_666 ?
Cs2 N2 Cs3 170.4(2) 8 . ?
Cs3 N2 Cs3 91.70(19) 5_666 . ?
Na4 N2 Cs2 99.7(2) . 8 ?
Na4 N2 Cs3 92.8(2) . 5_666 ?
Na4 N2 Cs3 89.6(2) . . ?
C2 N2 Cs2 84.4(5) . 8 ?
C2 N2 Cs3 101.3(6) . 5_666 ?
C2 N2 Cs3 87.2(6) . . ?
C2 N2 Na4 165.6(6) . . ?
Cs1 N4 Cs2 93.70(16) . 2 ?
Cs1 N4 Cs3 84.20(15) . 7_556 ?
Cs2 N4 Cs1 172.6(2) . . ?
Cs2 N4 Cs2 93.25(17) . 2 ?
Cs2 N4 Cs3 177.28(19) 2 7_556 ?
Cs2 N4 Cs3 88.78(15) . 7_556 ?
Na1 N4 Cs1 90.71(17) 3_445 . ?
Na1 N4 Cs2 85.91(19) 3_445 2 ?
Na1 N4 Cs2 92.24(18) 3_445 . ?
Na1 N4 Cs3 95.83(19) 3_445 7_556 ?
C4 N4 Cs1 89.6(4) . . ?
C4 N4 Cs2 88.9(4) . . ?
C4 N4 Cs2 82.4(5) . 2 ?
C4 N4 Cs3 95.8(5) . 7_556 ?
C4 N4 Na1 168.3(6) . 3_445 ?
Na4 O1W Na4 103.9(4) . 5_656 ?
Na2 O1W Na4 94.1(4) . . ?
Na2 O1W Na4 94.1(4) . 5_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N1 3.439(10) 7 ?
Cs1 N3 3.498(7) 6 ?
Cs1 N4 3.350(6) 6 ?
Cs1 N4 3.350(6) . ?
Cs2 N1 3.3644(14) 3_445 ?
Cs2 C4 3.606(6) 2 ?
Cs2 N4 3.301(6) . ?
Cs2 N4 3.572(7) 2 ?
Cs3 S2 3.791(2) . ?
Cs3 N3 3.715(8) 4_556 ?
Cs3 N3 3.715(8) 7_556 ?
Cs3 N2 3.709(8) 2_656 ?
Cs3 N2 3.709(8) 5_666 ?
Cs3 N2 3.839(8) 6_565 ?
Na4 N5 2.394(6) 8 ?
Na4 N5 2.394(6) 7_556 ?
Na4 N2 2.382(7) . ?
Na4 N2 2.382(7) 2_656 ?
Na4 O1W 2.601(7) . ?
Na4 O1W 2.601(7) 5_656 ?
Na1 Cs1 4.1645(9) 7 ?
Na1 Cs1 4.1645(9) 3 ?
Na1 Cs2 4.1765(8) 4 ?
Na1 Cs2 4.1765(8) 7 ?
Na1 Cs2 4.1765(8) 3 ?
Na1 Cs2 4.1765(8) 8 ?
Na1 N1 2.404(8) 5_665 ?
Na1 N1 2.404(8) . ?
Na1 N4 2.433(6) 3 ?
Na1 N4 2.433(6) 7 ?
Na1 N4 2.433(6) 8 ?
Na1 N4 2.433(6) 4 ?
Na2 N3 2.383(8) 6 ?
Na2 N3 2.383(8) . ?
Na2 N5 2.690(8) 7_556 ?
Na2 N5 2.690(8) 4_546 ?
Na2 O1W 2.289(15) . ?
W1 W2 2.7581(3) 6_565 ?
W1 W2 2.7582(3) . ?
W1 S1 2.3315(14) 6_565 ?
W1 S1 2.3314(14) . ?
W1 S2 2.3672(17) . ?
W1 C1 2.153(8) . ?
W1 C2 2.176(6) . ?
W1 C2 2.176(6) 6_565 ?
W2 W2 2.7630(4) 6_565 ?
W2 S1 2.3363(13) . ?
W2 S2 2.3661(14) . ?
W2 S3 2.3323(15) . ?
W2 C3 2.189(6) . ?
W2 C4 2.153(6) . ?
W2 C5 2.190(6) . ?
S1 Cs1 4.0488(19) 7 ?
S1 Cs2 3.8864(16) 8 ?
S1 Cs2 3.9175(17) 2 ?
S2 Na2 3.212(6) 7_556 ?
S2 W2 2.3661(14) 6_565 ?
S3 Cs2 4.0146(19) 5_565 ?
S3 Cs2 3.8106(17) 6_565 ?
S3 Cs2 4.0146(19) 2 ?
S3 W2 2.3323(15) 6_565 ?
C1 Cs1 3.554(10) 7 ?
C1 Cs2 3.540(3) 3 ?
C1 Cs2 3.540(3) 8 ?
C1 N1 1.145(11) . ?
N1 Cs1 3.439(10) 7 ?
N1 Cs2 3.3643(14) 3 ?
N1 Cs2 3.3643(14) 8 ?
C2 Cs2 3.744(7) 8 ?
C2 N2 1.146(9) . ?
C3 N3 1.139(9) . ?
N3 Cs3 3.715(8) 7_556 ?
C4 Cs2 3.606(6) 2 ?
C4 N4 1.152(8) . ?
C5 Na2 2.930(7) 7_556 ?
C5 N5 1.149(8) . ?
N5 Na4 2.394(6) 7_556 ?
N5 Na2 2.690(8) 7_556 ?
N2 Cs2 3.678(8) 8 ?
N2 Cs3 3.709(8) 5_666 ?
N4 Cs2 3.572(7) 2 ?
N4 Cs3 3.840(7) 7_556 ?
N4 Na1 2.433(6) 3_445 ?
O1W Na4 2.601(7) 5_656 ?
O2 O2 1.09(3) 6_565 ?
