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#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319306.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_4319306
loop_
_publ_author_name
'Fu Qiang Huang'
'James A. Ibers'
_publ_section_title
;
 Polar Titanium Polychalcogenides: Syntheses and Characterization of
 Cs6Ti6S27, Cs4BaTi6Se27, Rb5AgTi6Se27, and Cs5AgTi6Se27
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              865
_journal_page_last               869
_journal_paper_doi               10.1021/ic000843r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Cs6 S27 Ti6'
_chemical_formula_weight         1950.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.5203(8)
_cell_length_b                   13.5203(8)
_cell_length_c                   19.7843(11)
_cell_measurement_temperature    153(2)
_cell_volume                     3132.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12457
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    7.606
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.247
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.478(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0400P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                3317
_reflns_number_total             3335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000843r_3.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4319306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.359471(19) 0.37347(2) 0.19929(2) 0.02833(6) Uani 1 1 d . . .
Cs2 Cs 0.0000 0.0000 0.76528(2) 0.01807(7) Uani 1 3 d S . .
Cs3 Cs 0.0000 0.0000 0.33928(2) 0.01684(7) Uani 1 3 d S . .
Cs4 Cs 0.0000 0.0000 0.0000 0.01643(7) Uani 1 3 d S . .
Ti1 Ti 0.68762(5) 0.67608(4) 0.14447(3) 0.01197(10) Uani 1 1 d . . .
Ti2 Ti 0.69219(5) 0.64732(5) 0.31498(3) 0.01224(10) Uani 1 1 d . . .
S1 S 0.66555(7) 0.52985(6) 0.21923(4) 0.01437(14) Uani 1 1 d . . .
S2 S 0.88137(6) 0.81921(7) 0.17339(4) 0.01562(14) Uani 1 1 d . . .
S3 S 0.79994(7) 0.65211(7) 0.04933(4) 0.01646(15) Uani 1 1 d . . .
S4 S 0.89135(7) 0.71953(7) 0.33410(4) 0.01580(14) Uani 1 1 d . . .
S5 S 0.75422(6) 0.81293(6) 0.23491(4) 0.01388(14) Uani 1 1 d . . .
S6 S 0.74018(6) 0.85630(6) 0.06596(4) 0.01369(14) Uani 1 1 d . . .
S7 S 0.70602(7) 0.80063(6) 0.40118(4) 0.01560(15) Uani 1 1 d . . .
S8 S 0.50998(7) 0.64159(8) 0.31150(4) 0.02009(16) Uani 1 1 d . . .
S9 S 0.50317(7) 0.65835(7) 0.14456(4) 0.01677(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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'
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
S9 Cs1 S4 149.123(19) . 2_655 ?
S9 Cs1 S5 117.335(19) . 3_565 ?
S4 Cs1 S5 69.725(17) 2_655 3_565 ?
S9 Cs1 S1 63.041(18) . . ?
S4 Cs1 S1 100.558(18) 2_655 . ?
S5 Cs1 S1 161.548(17) 3_565 . ?
S9 Cs1 S7 33.692(18) . 8_654 ?
S4 Cs1 S7 159.271(19) 2_655 8_654 ?
S5 Cs1 S7 130.595(18) 3_565 8_654 ?
S1 Cs1 S7 61.160(17) . 8_654 ?
S9 Cs1 S2 153.654(18) . 2_655 ?
S4 Cs1 S2 57.222(17) 2_655 2_655 ?
S5 Cs1 S2 62.802(18) 3_565 2_655 ?
S1 Cs1 S2 126.034(18) . 2_655 ?
S7 Cs1 S2 123.788(18) 8_654 2_655 ?
S9 Cs1 S8 53.299(18) . . ?
S4 Cs1 S8 95.946(19) 2_655 . ?
S5 Cs1 S8 106.064(18) 3_565 . ?
S1 Cs1 S8 58.242(17) . . ?
S7 Cs1 S8 82.809(19) 8_654 . ?
S2 Cs1 S8 152.763(18) 2_655 . ?
S9 Cs1 S6 96.855(17) . 3_565 ?
S4 Cs1 S6 109.513(18) 2_655 3_565 ?
S5 Cs1 S6 54.106(16) 3_565 3_565 ?
S1 Cs1 S6 143.423(18) . 3_565 ?
S7 Cs1 S6 84.938(17) 8_654 3_565 ?
S2 Cs1 S6 60.861(16) 2_655 3_565 ?
S8 Cs1 S6 135.083(17) . 3_565 ?
S9 Cs1 S9 65.15(2) . 3_565 ?
S4 Cs1 S9 120.778(17) 2_655 3_565 ?
S5 Cs1 S9 53.651(16) 3_565 3_565 ?
S1 Cs1 S9 127.650(17) . 3_565 ?
S7 Cs1 S9 79.826(17) 8_654 3_565 ?
S2 Cs1 S9 103.980(17) 2_655 3_565 ?
S8 Cs1 S9 85.071(17) . 3_565 ?
S6 Cs1 S9 50.210(15) 3_565 3_565 ?
S9 Cs1 Ti1 32.567(15) . . ?
S4 Cs1 Ti1 132.029(15) 2_655 . ?
S5 Cs1 Ti1 149.675(15) 3_565 . ?
S1 Cs1 Ti1 32.395(14) . . ?
S7 Cs1 Ti1 32.813(14) 8_654 . ?
S2 Cs1 Ti1 143.552(15) 2_655 . ?
S8 Cs1 Ti1 57.012(15) . . ?
S6 Cs1 Ti1 117.403(14) 3_565 . ?
S9 Cs1 Ti1 97.467(14) 3_565 . ?
S9 Cs1 Cs2 87.774(14) . 4_554 ?
S4 Cs1 Cs2 99.570(14) 2_655 4_554 ?
S5 Cs1 Cs2 147.830(14) 3_565 4_554 ?
S1 Cs1 Cs2 47.008(12) . 4_554 ?
S7 Cs1 Cs2 61.246(13) 8_654 4_554 ?
S2 Cs1 Cs2 85.682(13) 2_655 4_554 ?
S8 Cs1 Cs2 105.170(13) . 4_554 ?
S6 Cs1 Cs2 106.188(13) 3_565 4_554 ?
S9 Cs1 Cs2 137.377(12) 3_565 4_554 ?
Ti1 Cs1 Cs2 58.994(7) . 4_554 ?
S9 Cs1 Cs4 103.899(14) . 4 ?
S4 Cs1 Cs4 59.170(13) 2_655 4 ?
S5 Cs1 Cs4 128.415(13) 3_565 4 ?
S1 Cs1 Cs4 42.280(12) . 4 ?
S7 Cs1 Cs4 100.935(13) 8_654 4 ?
S2 Cs1 Cs4 93.065(13) 2_655 4 ?
S8 Cs1 Cs4 74.308(12) . 4 ?
S6 Cs1 Cs4 150.594(13) 3_565 4 ?
S9 Cs1 Cs4 159.025(13) 3_565 4 ?
Ti1 Cs1 Cs4 74.673(8) . 4 ?
Cs2 Cs1 Cs4 54.911(6) 4_554 4 ?
S8 Cs2 S8 78.92(2) 4_445 6_455 ?
S8 Cs2 S8 78.92(2) 4_445 5 ?
S8 Cs2 S8 78.92(2) 6_455 5 ?
S8 Cs2 S1 141.341(19) 4_445 7_445 ?
S8 Cs2 S1 131.935(19) 6_455 7_445 ?
S8 Cs2 S1 84.858(18) 5 7_445 ?
S8 Cs2 S1 131.935(19) 4_445 8_545 ?
S8 Cs2 S1 84.858(18) 6_455 8_545 ?
S8 Cs2 S1 141.341(19) 5 8_545 ?
S1 Cs2 S1 80.35(2) 7_445 8_545 ?
S8 Cs2 S1 84.858(18) 4_445 9 ?
S8 Cs2 S1 141.342(19) 6_455 9 ?
S8 Cs2 S1 131.94(2) 5 9 ?
S1 Cs2 S1 80.35(2) 7_445 9 ?
S1 Cs2 S1 80.35(2) 8_545 9 ?
S8 Cs2 S3 88.629(19) 4_445 7_445 ?
S8 Cs2 S3 110.931(19) 6_455 7_445 ?
S8 Cs2 S3 32.190(17) 5 7_445 ?
S1 Cs2 S3 60.916(17) 7_445 7_445 ?
S1 Cs2 S3 139.255(18) 8_545 7_445 ?
S1 Cs2 S3 103.432(18) 9 7_445 ?
S8 Cs2 S3 110.931(19) 4_445 8_545 ?
S8 Cs2 S3 32.189(17) 6_455 8_545 ?
S8 Cs2 S3 88.631(19) 5 8_545 ?
S1 Cs2 S3 103.433(17) 7_445 8_545 ?
S1 Cs2 S3 60.916(17) 8_545 8_545 ?
S1 Cs2 S3 139.253(18) 9 8_545 ?
S3 Cs2 S3 113.890(9) 7_445 8_545 ?
S8 Cs2 S3 32.191(17) 4_445 9 ?
S8 Cs2 S3 88.631(19) 6_455 9 ?
S8 Cs2 S3 110.933(19) 5 9 ?
S1 Cs2 S3 139.252(18) 7_445 9 ?
S1 Cs2 S3 103.431(17) 8_545 9 ?
S1 Cs2 S3 60.915(17) 9 9 ?
S3 Cs2 S3 113.888(9) 7_445 9 ?
S3 Cs2 S3 113.888(9) 8_545 9 ?
S8 Cs2 Ti1 122.039(17) 4_445 7_445 ?
S8 Cs2 Ti1 117.138(17) 6_455 7_445 ?
S8 Cs2 Ti1 54.277(14) 5 7_445 ?
S1 Cs2 Ti1 30.594(14) 7_445 7_445 ?
S1 Cs2 Ti1 105.676(16) 8_545 7_445 ?
S1 Cs2 Ti1 101.245(15) 9 7_445 ?
S3 Cs2 Ti1 33.580(13) 7_445 7_445 ?
S3 Cs2 Ti1 100.981(13) 8_545 7_445 ?
S3 Cs2 Ti1 142.365(14) 9 7_445 ?
S8 Cs2 Ti1 117.138(17) 4_445 8_545 ?
S8 Cs2 Ti1 54.277(14) 6_455 8_545 ?
S8 Cs2 Ti1 122.040(17) 5 8_545 ?
S1 Cs2 Ti1 101.246(15) 7_445 8_545 ?
S1 Cs2 Ti1 30.594(14) 8_545 8_545 ?
S1 Cs2 Ti1 105.674(16) 9 8_545 ?
S3 Cs2 Ti1 142.366(13) 7_445 8_545 ?
S3 Cs2 Ti1 33.579(13) 8_545 8_545 ?
S3 Cs2 Ti1 100.979(13) 9 8_545 ?
Ti1 Cs2 Ti1 116.194(5) 7_445 8_545 ?
S8 Cs2 Ti1 54.278(14) 4_445 9 ?
S8 Cs2 Ti1 122.041(17) 6_455 9 ?
S8 Cs2 Ti1 117.139(17) 5 9 ?
S1 Cs2 Ti1 105.675(16) 7_445 9 ?
S1 Cs2 Ti1 101.244(15) 8_545 9 ?
S1 Cs2 Ti1 30.593(14) 9 9 ?
S3 Cs2 Ti1 100.979(13) 7_445 9 ?
S3 Cs2 Ti1 142.364(13) 8_545 9 ?
S3 Cs2 Ti1 33.579(13) 9 9 ?
Ti1 Cs2 Ti1 116.193(5) 7_445 9 ?
Ti1 Cs2 Ti1 116.192(5) 8_545 9 ?
S4 Cs3 S4 119.905(2) 2_655 1_445 ?
S4 Cs3 S4 119.905(2) 2_655 3_565 ?
S4 Cs3 S4 119.905(2) 1_445 3_565 ?
S4 Cs3 S9 61.519(18) 2_655 4_445 ?
S4 Cs3 S9 85.005(19) 1_445 4_445 ?
S4 Cs3 S9 129.38(2) 3_565 4_445 ?
S4 Cs3 S9 129.38(2) 2_655 6_455 ?
S4 Cs3 S9 61.519(18) 1_445 6_455 ?
S4 Cs3 S9 85.004(19) 3_565 6_455 ?
S9 Cs3 S9 68.69(2) 4_445 6_455 ?
S4 Cs3 S9 85.005(19) 2_655 5 ?
S4 Cs3 S9 129.38(2) 1_445 5 ?
S4 Cs3 S9 61.518(18) 3_565 5 ?
S9 Cs3 S9 68.68(2) 4_445 5 ?
S9 Cs3 S9 68.68(2) 6_455 5 ?
S4 Cs3 S5 142.68(2) 2_655 1_445 ?
S4 Cs3 S5 57.307(18) 1_445 1_445 ?
S4 Cs3 S5 72.074(18) 3_565 1_445 ?
S9 Cs3 S5 141.336(17) 4_445 1_445 ?
S9 Cs3 S5 84.394(17) 6_455 1_445 ?
S9 Cs3 S5 127.283(17) 5 1_445 ?
S4 Cs3 S5 72.074(18) 2_655 3_565 ?
S4 Cs3 S5 142.68(2) 1_445 3_565 ?
S4 Cs3 S5 57.307(18) 3_565 3_565 ?
S9 Cs3 S5 127.283(17) 4_445 3_565 ?
S9 Cs3 S5 141.335(17) 6_455 3_565 ?
S9 Cs3 S5 84.394(17) 5 3_565 ?
S5 Cs3 S5 91.091(17) 1_445 3_565 ?
S4 Cs3 S5 57.307(18) 2_655 2_655 ?
S4 Cs3 S5 72.074(18) 1_445 2_655 ?
S4 Cs3 S5 142.68(2) 3_565 2_655 ?
S9 Cs3 S5 84.395(17) 4_445 2_655 ?
S9 Cs3 S5 127.285(17) 6_455 2_655 ?
S9 Cs3 S5 141.336(17) 5 2_655 ?
S5 Cs3 S5 91.091(17) 1_445 2_655 ?
S5 Cs3 S5 91.091(17) 3_565 2_655 ?
S4 Cs3 S7 66.401(18) 2_655 3_565 ?
S4 Cs3 S7 162.08(2) 1_445 3_565 ?
S4 Cs3 S7 58.629(17) 3_565 3_565 ?
S9 Cs3 S7 84.209(18) 4_445 3_565 ?
S9 Cs3 S7 101.118(18) 6_455 3_565 ?
S9 Cs3 S7 32.758(18) 5 3_565 ?
S5 Cs3 S7 129.380(17) 1_445 3_565 ?
S5 Cs3 S7 53.925(16) 3_565 3_565 ?
S5 Cs3 S7 120.890(17) 2_655 3_565 ?
S4 Cs3 S7 162.08(2) 2_655 1_445 ?
S4 Cs3 S7 58.629(17) 1_445 1_445 ?
S4 Cs3 S7 66.401(18) 3_565 1_445 ?
S9 Cs3 S7 101.118(18) 4_445 1_445 ?
S9 Cs3 S7 32.758(18) 6_455 1_445 ?
S9 Cs3 S7 84.209(18) 5 1_445 ?
S5 Cs3 S7 53.925(16) 1_445 1_445 ?
S5 Cs3 S7 120.890(17) 3_565 1_445 ?
S5 Cs3 S7 129.380(17) 2_655 1_445 ?
S7 Cs3 S7 109.729(13) 3_565 1_445 ?
S4 Cs3 S7 58.629(17) 2_655 2_655 ?
S4 Cs3 S7 66.401(18) 1_445 2_655 ?
S4 Cs3 S7 162.08(2) 3_565 2_655 ?
S9 Cs3 S7 32.759(18) 4_445 2_655 ?
S9 Cs3 S7 84.211(18) 6_455 2_655 ?
S9 Cs3 S7 101.119(18) 5 2_655 ?
S5 Cs3 S7 120.890(17) 1_445 2_655 ?
S5 Cs3 S7 129.380(17) 3_565 2_655 ?
S5 Cs3 S7 53.925(16) 2_655 2_655 ?
S7 Cs3 S7 109.729(13) 3_565 2_655 ?
S7 Cs3 S7 109.729(13) 1_445 2_655 ?
S6 Cs4 S6 105.524(15) 3_565 1_445 ?
S6 Cs4 S6 105.524(15) 3_565 2_655 ?
S6 Cs4 S6 105.524(15) 1_445 2_655 ?
S6 Cs4 S1 68.174(18) 3_565 7_444 ?
S6 Cs4 S1 107.092(19) 1_445 7_444 ?
S6 Cs4 S1 147.261(19) 2_655 7_444 ?
S6 Cs4 S1 147.263(19) 3_565 8_544 ?
S6 Cs4 S1 68.174(18) 1_445 8_544 ?
S6 Cs4 S1 107.090(19) 2_655 8_544 ?
S1 Cs4 S1 82.717(19) 7_444 8_544 ?
S6 Cs4 S1 107.092(19) 3_565 9_554 ?
S6 Cs4 S1 147.262(19) 1_445 9_554 ?
S6 Cs4 S1 68.173(18) 2_655 9_554 ?
S1 Cs4 S1 82.717(19) 7_444 9_554 ?
S1 Cs4 S1 82.716(19) 8_544 9_554 ?
S6 Cs4 S2 61.947(17) 3_565 2_655 ?
S6 Cs4 S2 98.104(18) 1_445 2_655 ?
S6 Cs4 S2 47.854(17) 2_655 2_655 ?
S1 Cs4 S2 128.428(18) 7_444 2_655 ?
S1 Cs4 S2 148.855(17) 8_544 2_655 ?
S1 Cs4 S2 99.530(17) 9_554 2_655 ?
S6 Cs4 S2 47.854(17) 3_565 3_565 ?
S6 Cs4 S2 61.947(17) 1_445 3_565 ?
S6 Cs4 S2 98.104(18) 2_655 3_565 ?
S1 Cs4 S2 99.531(17) 7_444 3_565 ?
S1 Cs4 S2 128.428(18) 8_544 3_565 ?
S1 Cs4 S2 148.855(17) 9_554 3_565 ?
S2 Cs4 S2 54.783(18) 2_655 3_565 ?
S6 Cs4 S2 98.104(18) 3_565 1_445 ?
S6 Cs4 S2 47.854(17) 1_445 1_445 ?
S6 Cs4 S2 61.947(17) 2_655 1_445 ?
S1 Cs4 S2 148.856(17) 7_444 1_445 ?
S1 Cs4 S2 99.530(17) 8_544 1_445 ?
S1 Cs4 S2 128.427(18) 9_554 1_445 ?
S2 Cs4 S2 54.783(18) 2_655 1_445 ?
S2 Cs4 S2 54.783(18) 3_565 1_445 ?
S6 Cs4 Ti2 35.672(14) 3_565 7_444 ?
S6 Cs4 Ti2 99.069(15) 1_445 7_444 ?
S6 Cs4 Ti2 139.404(15) 2_655 7_444 ?
S1 Cs4 Ti2 35.421(14) 7_444 7_444 ?
S1 Cs4 Ti2 111.900(16) 8_544 7_444 ?
S1 Cs4 Ti2 105.676(15) 9_554 7_444 ?
S2 Cs4 Ti2 97.502(14) 2_655 7_444 ?
S2 Cs4 Ti2 65.892(13) 3_565 7_444 ?
S2 Cs4 Ti2 120.199(15) 1_445 7_444 ?
S6 Cs4 Ti2 139.405(15) 3_565 8_544 ?
S6 Cs4 Ti2 35.673(14) 1_445 8_544 ?
S6 Cs4 Ti2 99.068(15) 2_655 8_544 ?
S1 Cs4 Ti2 105.677(15) 7_444 8_544 ?
S1 Cs4 Ti2 35.420(14) 8_544 8_544 ?
S1 Cs4 Ti2 111.898(16) 9_554 8_544 ?
S2 Cs4 Ti2 120.199(15) 2_655 8_544 ?
S2 Cs4 Ti2 97.503(14) 3_565 8_544 ?
S2 Cs4 Ti2 65.892(13) 1_445 8_544 ?
Ti2 Cs4 Ti2 119.226(3) 7_444 8_544 ?
S6 Cs4 Ti2 99.069(15) 3_565 9_554 ?
S6 Cs4 Ti2 139.404(15) 1_445 9_554 ?
S6 Cs4 Ti2 35.672(14) 2_655 9_554 ?
S1 Cs4 Ti2 111.899(16) 7_444 9_554 ?
S1 Cs4 Ti2 105.675(15) 8_544 9_554 ?
S1 Cs4 Ti2 35.420(14) 9_554 9_554 ?
S2 Cs4 Ti2 65.892(13) 2_655 9_554 ?
S2 Cs4 Ti2 120.199(15) 3_565 9_554 ?
S2 Cs4 Ti2 97.502(14) 1_445 9_554 ?
Ti2 Cs4 Ti2 119.224(3) 7_444 9_554 ?
Ti2 Cs4 Ti2 119.223(3) 8_544 9_554 ?
S1 Ti1 S9 103.13(3) . . ?
S1 Ti1 S7 101.39(3) . 8_654 ?
S9 Ti1 S7 51.42(3) . 8_654 ?
S1 Ti1 S5 91.15(3) . . ?
S9 Ti1 S5 92.71(3) . . ?
S7 Ti1 S5 143.71(4) 8_654 . ?
S1 Ti1 S2 98.86(3) . . ?
S9 Ti1 S2 137.70(3) . . ?
S7 Ti1 S2 154.06(4) 8_654 . ?
S5 Ti1 S2 50.90(3) . . ?
S1 Ti1 S3 100.98(3) . . ?
S9 Ti1 S3 130.57(3) . . ?
S7 Ti1 S3 81.89(3) 8_654 . ?
S5 Ti1 S3 129.26(3) . . ?
S2 Ti1 S3 78.47(3) . . ?
S1 Ti1 S6 172.60(4) . . ?
S9 Ti1 S6 83.10(3) . . ?
S7 Ti1 S6 85.59(3) 8_654 . ?
S5 Ti1 S6 84.50(3) . . ?
S2 Ti1 S6 73.75(3) . . ?
S3 Ti1 S6 77.40(3) . . ?
S1 Ti1 Ti2 137.21(3) . 8_654 ?
S9 Ti1 Ti2 86.10(3) . 8_654 ?
S7 Ti1 Ti2 52.52(2) 8_654 8_654 ?
S5 Ti1 Ti2 130.59(3) . 8_654 ?
S2 Ti1 Ti2 101.55(3) . 8_654 ?
S3 Ti1 Ti2 48.26(2) . 8_654 ?
S6 Ti1 Ti2 46.26(2) . 8_654 ?
S1 Ti1 Cs1 54.75(2) . . ?
S9 Ti1 Cs1 52.39(2) . . ?
S7 Ti1 Cs1 55.33(2) 8_654 . ?
S5 Ti1 Cs1 110.32(2) . . ?
S2 Ti1 Cs1 150.19(3) . . ?
S3 Ti1 Cs1 116.90(2) . . ?
S6 Ti1 Cs1 132.47(2) . . ?
Ti2 Ti1 Cs1 107.578(17) 8_654 . ?
S1 Ti1 Cs2 50.32(2) . 4_554 ?
S9 Ti1 Cs2 111.43(3) . 4_554 ?
S7 Ti1 Cs2 71.77(2) 8_654 4_554 ?
S5 Ti1 Cs2 137.32(3) . 4_554 ?
S2 Ti1 Cs2 110.46(3) . 4_554 ?
S3 Ti1 Cs2 57.55(2) . 4_554 ?
S6 Ti1 Cs2 131.35(2) . 4_554 ?
Ti2 Ti1 Cs2 87.223(15) 8_654 4_554 ?
Cs1 Ti1 Cs2 65.563(8) . 4_554 ?
S1 Ti2 S6 106.30(3) . 6_565 ?
S1 Ti2 S4 99.33(3) . . ?
S6 Ti2 S4 50.95(3) 6_565 . ?
S1 Ti2 S8 98.25(3) . . ?
S6 Ti2 S8 132.64(3) 6_565 . ?
S4 Ti2 S8 159.31(4) . . ?
S1 Ti2 S3 103.68(3) . 6_565 ?
S6 Ti2 S3 84.38(3) 6_565 6_565 ?
S4 Ti2 S3 134.08(3) . 6_565 ?
S8 Ti2 S3 50.29(3) . 6_565 ?
S1 Ti2 S5 87.97(3) . . ?
S6 Ti2 S5 135.81(3) 6_565 . ?
S4 Ti2 S5 85.99(3) . . ?
S8 Ti2 S5 83.80(3) . . ?
S3 Ti2 S5 133.50(3) 6_565 . ?
S1 Ti2 S7 166.82(4) . . ?
S6 Ti2 S7 86.75(3) 6_565 . ?
S4 Ti2 S7 87.34(3) . . ?
S8 Ti2 S7 73.34(3) . . ?
S3 Ti2 S7 79.03(3) 6_565 . ?
S5 Ti2 S7 81.13(3) . . ?
S1 Ti2 Ti1 144.16(3) . 6_565 ?
S6 Ti2 Ti1 53.76(2) 6_565 6_565 ?
S4 Ti2 Ti1 89.11(2) . 6_565 ?
S8 Ti2 Ti1 82.97(2) . 6_565 ?
S3 Ti2 Ti1 50.38(2) 6_565 6_565 ?
S5 Ti2 Ti1 127.53(3) . 6_565 ?
S7 Ti2 Ti1 46.45(2) . 6_565 ?
S1 Ti2 Cs4 58.22(2) . 4 ?
S6 Ti2 Cs4 53.97(2) 6_565 4 ?
S4 Ti2 Cs4 84.45(2) . 4 ?
S8 Ti2 Cs4 114.27(3) . 4 ?
S3 Ti2 Cs4 75.10(2) 6_565 4 ?
S5 Ti2 Cs4 142.58(2) . 4 ?
S7 Ti2 Cs4 134.26(2) . 4 ?
Ti1 Ti2 Cs4 88.425(16) 6_565 4 ?
S1 Ti2 Cs3 122.72(3) . 1_665 ?
S6 Ti2 Cs3 84.63(2) 6_565 1_665 ?
S4 Ti2 Cs3 45.40(2) . 1_665 ?
S8 Ti2 Cs3 114.90(3) . 1_665 ?
S3 Ti2 Cs3 133.55(2) 6_565 1_665 ?
S5 Ti2 Cs3 53.69(2) . 1_665 ?
S7 Ti2 Cs3 55.39(2) . 1_665 ?
Ti1 Ti2 Cs3 87.668(16) 6_565 1_665 ?
Cs4 Ti2 Cs3 129.730(13) 4 1_665 ?
Ti1 S1 Ti2 91.50(3) . . ?
Ti1 S1 Cs4 173.39(4) . 4 ?
Ti2 S1 Cs4 86.36(3) . 4 ?
Ti1 S1 Cs2 99.09(3) . 4_554 ?
Ti2 S1 Cs2 166.15(3) . 4_554 ?
Cs4 S1 Cs2 82.121(17) 4 4_554 ?
Ti1 S1 Cs1 92.86(3) . . ?
Ti2 S1 Cs1 102.99(3) . . ?
Cs4 S1 Cs1 93.722(18) 4 . ?
Cs2 S1 Cs1 85.485(17) 4_554 . ?
S5 S2 Ti1 64.05(3) . . ?
S5 S2 Cs1 123.75(3) . 3_665 ?
Ti1 S2 Cs1 101.25(3) . 3_665 ?
S5 S2 Cs3 66.85(3) . 1_665 ?
Ti1 S2 Cs3 129.59(3) . 1_665 ?
Cs1 S2 Cs3 96.346(17) 3_665 1_665 ?
S5 S2 Cs4 126.31(4) . 1_665 ?
Ti1 S2 Cs4 103.05(3) . 1_665 ?
Cs1 S2 Cs4 109.695(19) 3_665 1_665 ?
Cs3 S2 Cs4 114.670(19) 1_665 1_665 ?
S8 S3 Ti2 64.04(3) 8_654 8_654 ?
S8 S3 Ti1 111.20(4) 8_654 . ?
Ti2 S3 Ti1 81.35(3) 8_654 . ?
S8 S3 Cs2 64.16(3) 8_654 4_554 ?
Ti2 S3 Cs2 118.79(3) 8_654 4_554 ?
Ti1 S3 Cs2 88.87(2) . 4_554 ?
S6 S4 Ti2 64.52(3) 6_565 . ?
S6 S4 Cs3 130.94(4) 6_565 1_665 ?
Ti2 S4 Cs3 103.68(3) . 1_665 ?
S6 S4 Cs1 117.70(4) 6_565 3_665 ?
Ti2 S4 Cs1 110.85(3) . 3_665 ?
Cs3 S4 Cs1 111.02(2) 1_665 3_665 ?
S2 S5 Ti1 65.04(3) . . ?
S2 S5 Ti2 107.83(4) . . ?
Ti1 S5 Ti2 87.35(3) . . ?
S2 S5 Cs1 121.01(3) . 2_665 ?
Ti1 S5 Cs1 103.75(3) . 2_665 ?
Ti2 S5 Cs1 130.18(3) . 2_665 ?
S2 S5 Cs3 81.64(3) . 1_665 ?
Ti1 S5 Cs3 144.75(3) . 1_665 ?
Ti2 S5 Cs3 92.48(2) . 1_665 ?
Cs1 S5 Cs3 103.095(19) 2_665 1_665 ?
S4 S6 Ti2 64.54(3) 8_654 8_654 ?
S4 S6 Ti1 115.58(4) 8_654 . ?
Ti2 S6 Ti1 79.97(3) 8_654 . ?
S4 S6 Cs4 113.36(4) 8_654 1_665 ?
Ti2 S6 Cs4 90.36(3) 8_654 1_665 ?
Ti1 S6 Cs4 118.98(3) . 1_665 ?
S4 S6 Cs1 89.18(3) 8_654 2_665 ?
Ti2 S6 Cs1 144.58(3) 8_654 2_665 ?
Ti1 S6 Cs1 91.84(2) . 2_665 ?
Cs4 S6 Cs1 123.03(2) 1_665 2_665 ?
S9 S7 Ti1 64.09(3) 6_565 6_565 ?
S9 S7 Ti2 112.20(4) 6_565 . ?
Ti1 S7 Ti2 81.03(3) 6_565 . ?
S9 S7 Cs1 69.93(3) 6_565 6_565 ?
Ti1 S7 Cs1 91.86(3) 6_565 6_565 ?
Ti2 S7 Cs1 170.25(3) . 6_565 ?
S9 S7 Cs3 70.78(3) 6_565 1_665 ?
Ti1 S7 Cs3 125.35(3) 6_565 1_665 ?
Ti2 S7 Cs3 89.24(2) . 1_665 ?
Cs1 S7 Cs3 100.35(2) 6_565 1_665 ?
S3 S8 Ti2 65.67(3) 6_565 . ?
S3 S8 Cs2 83.65(3) 6_565 7_554 ?
Ti2 S8 Cs2 134.98(3) . 7_554 ?
S3 S8 Cs1 85.25(3) 6_565 . ?
Ti2 S8 Cs1 95.54(3) . . ?
Cs2 S8 Cs1 114.69(2) 7_554 . ?
S7 S9 Ti1 64.49(3) 8_654 . ?
S7 S9 Cs1 76.38(3) 8_654 . ?
Ti1 S9 Cs1 95.04(3) . . ?
S7 S9 Cs3 76.47(3) 8_654 7_554 ?
Ti1 S9 Cs3 130.20(3) . 7_554 ?
Cs1 S9 Cs3 104.87(2) . 7_554 ?
S7 S9 Cs1 136.62(4) 8_654 2_665 ?
Ti1 S9 Cs1 93.02(3) . 2_665 ?
Cs1 S9 Cs1 145.40(2) . 2_665 ?
Cs3 S9 Cs1 95.163(18) 7_554 2_665 ?
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 S9 3.5070(9) . ?
Cs1 S4 3.5743(8) 2_655 ?
Cs1 S5 3.6045(8) 3_565 ?
Cs1 S1 3.6058(9) . ?
Cs1 S7 3.6289(8) 8_654 ?
Cs1 S2 3.6940(9) 2_655 ?
Cs1 S8 3.8515(9) . ?
Cs1 S6 3.8845(8) 3_565 ?
Cs1 S9 4.0236(9) 3_565 ?
Cs1 Ti1 4.4100(6) . ?
Cs1 Cs2 4.8750(4) 4_554 ?
Cs1 Cs4 5.1800(4) 4 ?
Cs2 S8 3.5080(8) 4_445 ?
Cs2 S8 3.5081(8) 6_455 ?
Cs2 S8 3.5081(8) 5 ?
Cs2 S1 3.5769(8) 7_445 ?
Cs2 S1 3.5770(8) 8_545 ?
Cs2 S1 3.5770(8) 9 ?
Cs2 S3 3.8739(8) 7_445 ?
Cs2 S3 3.8739(8) 8_545 ?
Cs2 S3 3.8740(8) 9 ?
Cs2 Ti1 4.5896(6) 7_445 ?
Cs2 Ti1 4.5896(6) 8_545 ?
Cs2 Ti1 4.5897(6) 9 ?
Cs3 S4 3.3133(8) 2_655 ?
Cs3 S4 3.3133(8) 1_445 ?
Cs3 S4 3.3133(8) 3_565 ?
Cs3 S9 3.6144(8) 4_445 ?
Cs3 S9 3.6144(8) 6_455 ?
Cs3 S9 3.6145(8) 5 ?
Cs3 S5 3.6468(8) 1_445 ?
Cs3 S5 3.6468(8) 3_565 ?
Cs3 S5 3.6468(8) 2_655 ?
Cs3 S7 3.7215(8) 3_565 ?
Cs3 S7 3.7215(8) 1_445 ?
Cs3 S7 3.7215(8) 2_655 ?
Cs4 S6 3.3155(8) 3_565 ?
Cs4 S6 3.3155(8) 1_445 ?
Cs4 S6 3.3155(8) 2_655 ?
Cs4 S1 3.4922(8) 7_444 ?
Cs4 S1 3.4922(8) 8_544 ?
Cs4 S1 3.4923(8) 9_554 ?
Cs4 S2 4.0491(8) 2_655 ?
Cs4 S2 4.0491(8) 3_565 ?
Cs4 S2 4.0491(8) 1_445 ?
Cs4 Ti2 4.0996(6) 7_444 ?
Cs4 Ti2 4.0997(6) 8_544 ?
Cs4 Ti2 4.0998(6) 9_554 ?
Ti1 S1 2.3656(9) . ?
Ti1 S9 2.3831(10) . ?
Ti1 S7 2.3910(9) 8_654 ?
Ti1 S5 2.4020(9) . ?
Ti1 S2 2.4218(9) . ?
Ti1 S3 2.5390(10) . ?
Ti1 S6 2.6689(9) . ?
Ti1 Ti2 3.2584(8) 8_654 ?
Ti1 Cs2 4.5896(6) 4_554 ?
Ti2 S1 2.3809(9) . ?
Ti2 S6 2.3908(9) 6_565 ?
Ti2 S4 2.3912(10) . ?
Ti2 S8 2.4268(10) . ?
Ti2 S3 2.4595(9) 6_565 ?
Ti2 S5 2.5197(9) . ?
Ti2 S7 2.6177(9) . ?
Ti2 Ti1 3.2584(8) 6_565 ?
Ti2 Cs4 4.0996(6) 4 ?
Ti2 Cs3 4.5215(6) 1_665 ?
S1 Cs4 3.4922(8) 4 ?
S1 Cs2 3.5769(8) 4_554 ?
S2 S5 2.0732(10) . ?
S2 Cs1 3.6940(9) 3_665 ?
S2 Cs3 3.9241(8) 1_665 ?
S2 Cs4 4.0491(8) 1_665 ?
S3 S8 2.0766(11) 8_654 ?
S3 Ti2 2.4594(9) 8_654 ?
S3 Cs2 3.8739(8) 4_554 ?
S4 S6 2.0566(11) 6_565 ?
S4 Cs3 3.3133(8) 1_665 ?
S4 Cs1 3.5743(8) 3_665 ?
S5 Cs1 3.6045(8) 2_665 ?
S5 Cs3 3.6468(8) 1_665 ?
S6 S4 2.0566(11) 8_654 ?
S6 Ti2 2.3908(9) 8_654 ?
S6 Cs4 3.3155(8) 1_665 ?
S6 Cs1 3.8845(8) 2_665 ?
S7 S9 2.0712(11) 6_565 ?
S7 Ti1 2.3910(9) 6_565 ?
S7 Cs1 3.6289(8) 6_565 ?
S7 Cs3 3.7215(8) 1_665 ?
S8 S3 2.0765(11) 6_565 ?
S8 Cs2 3.5080(8) 7_554 ?
S9 S7 2.0713(11) 8_654 ?
S9 Cs3 3.6144(8) 7_554 ?
S9 Cs1 4.0236(9) 2_665 ?
