####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cs2co3(so4)4
_audit_block_doi                 10.25505/fiz.icsd.cc28v8n2
_database_code_depnum_ccdc_archive 'CCDC 2110624'
loop_
_audit_author_name
_audit_author_address
'Diana Nekrasova'
;UCCS
France
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co3 Cs2 O16 S4'
_chemical_formula_sum            'Co3 Cs2 O16 S4'
_chemical_formula_weight         826.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7527 1.3916 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0576(8)
_cell_length_b                   9.9193(7)
_cell_length_c                   15.8622(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1425.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.15
_cell_measurement_reflns_used    4232
_cell_measurement_theta_min      2.026
_cell_measurement_theta_max      27.999
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    4.791
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5819
_reflns_number_total             7020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 
;
 Flack x determined using 2227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.072
_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)+(0.0189P)²+0.9298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.14104(4) 0.47656(3) 0.42298(2) 0.02179(8) Uani 1 1 d . . . . .
Cs2 Cs 0.25017(4) 0.71357(3) 0.81337(2) 0.02149(7) Uani 1 1 d . . . . .
Co1 Co 0.95950(7) 0.84031(6) 0.63114(4) 0.01133(12) Uani 1 1 d . . . . .
Co2 Co 0.54595(7) 0.56830(6) 0.64525(4) 0.01224(12) Uani 1 1 d . . . . .
Co3 Co 0.19323(7) 0.40299(6) 0.59037(4) 0.01210(12) Uani 1 1 d . . . . .
S1 S -0.08847(12) 0.53521(10) 0.70149(7) 0.00986(19) Uani 1 1 d . . . . .
S2 S 0.24373(14) 0.66929(10) 0.53824(7) 0.01031(18) Uani 1 1 d . . . . .
S3 S 0.63760(13) 0.85711(10) 0.73476(7) 0.00967(18) Uani 1 1 d . . . . .
S4 S 0.49387(12) 0.37040(10) 0.48938(7) 0.01013(19) Uani 1 1 d . . . . .
O1 O 0.6918(4) 0.8012(3) 0.8147(2) 0.0188(7) Uani 1 1 d . . . . .
O2 O 0.5392(4) 0.9740(3) 0.7497(2) 0.0162(7) Uani 1 1 d . . . . .
O3 O 0.1491(4) 0.5664(3) 0.4991(2) 0.0174(7) Uani 1 1 d . . . . .
O4 O 0.1595(4) 0.7775(4) 0.5781(3) 0.0239(8) Uani 1 1 d . . . . .
O5 O -0.0327(4) 0.6737(3) 0.7112(2) 0.0208(8) Uani 1 1 d . . . . .
O6 O 0.5462(4) 0.7557(3) 0.6908(2) 0.0224(8) Uani 1 1 d . . . . .
O7 O 0.3457(4) 0.3213(4) 0.5109(2) 0.0227(8) Uani 1 1 d . . . . .
O8 O 0.7595(4) 0.9033(3) 0.6817(2) 0.0193(7) Uani 1 1 d . . . . .
O9 O 0.3474(4) 0.7316(4) 0.4795(2) 0.0212(8) Uani 1 1 d . . . . .
O10 O 0.3249(4) 0.5925(3) 0.6062(2) 0.0184(7) Uani 1 1 d . . . . .
O11 O 0.0021(5) 0.4597(4) 0.6424(3) 0.0386(11) Uani 1 1 d . . . . .
O12 O -0.2368(5) 0.5389(4) 0.6677(3) 0.0392(11) Uani 1 1 d . . . . .
O13 O -0.0914(5) 0.4638(4) 0.7817(2) 0.0290(9) Uani 1 1 d . . . . .
O14 O 0.5747(5) 0.2623(4) 0.4498(3) 0.0384(12) Uani 1 1 d . . . . .
O15 O 0.4802(6) 0.4812(5) 0.4321(3) 0.0474(13) Uani 1 1 d . . . . .
O16 O 0.5737(5) 0.4146(5) 0.5649(3) 0.0350(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S4 3.6268(12) 1_455 ?
Cs1 O1 3.279(3) 2_564 ?
Cs1 O2 3.227(3) 4_466 ?
Cs1 O3 3.027(4) . ?
Cs1 O4 3.036(4) 4_466 ?
Cs1 O6 3.631(4) 4_466 ?
Cs1 O7 3.137(4) 4_456 ?
Cs1 O9 3.284(3) 4_466 ?
Cs1 O13 3.354(4) 2_464 ?
Cs1 O14 3.366(5) 1_455 ?
Cs1 O15 3.434(6) 1_455 ?
Cs1 O16 3.482(5) 1_455 ?
Cs2 S1 3.5184(11) 3_556 ?
Cs2 O2 3.207(4) 3_646 ?
Cs2 O5 3.058(4) . ?
Cs2 O6 3.338(4) . ?
Cs2 O7 3.270(4) 2_565 ?
Cs2 O8 3.080(3) 3_646 ?
Cs2 O10 3.564(4) . ?
Cs2 O11 3.416(4) 3_556 ?
Cs2 O12 3.243(4) 3_556 ?
Cs2 O13 3.241(4) 3_556 ?
Cs2 O15 3.411(6) 2_565 ?
Cs2 O16 3.201(4) 3_656 ?
Co1 O4 2.093(3) 1_655 ?
Co1 O5 2.085(3) 1_655 ?
Co1 O8 2.077(4) . ?
Co1 O9 2.150(4) 4_566 ?
Co1 O13 2.200(4) 3_656 ?
Co1 O15 2.044(4) 4_566 ?
Co2 O2 2.060(3) 3_646 ?
Co2 O6 1.995(3) . ?
Co2 O10 2.109(3) . ?
Co2 O12 2.021(4) 1_655 ?
Co2 O16 2.003(4) . ?
Co3 O1 2.090(4) 3_646 ?
Co3 O3 2.209(3) . ?
Co3 O7 2.038(4) . ?
Co3 O10 2.240(3) . ?
Co3 O11 1.999(4) . ?
Co3 O14 2.061(4) 4_456 ?
S1 O5 1.472(3) . ?
S1 O11 1.453(4) . ?
S1 O12 1.447(4) . ?
S1 O13 1.456(4) . ?
S2 O3 1.470(4) . ?
S2 O4 1.461(3) . ?
S2 O9 1.459(4) . ?
S2 O10 1.511(3) . ?
S3 O1 1.469(3) . ?
S3 O2 1.482(3) . ?
S3 O6 1.477(4) . ?
S3 O8 1.463(4) . ?
S4 O7 1.468(4) . ?
S4 O14 1.442(4) . ?
S4 O15 1.431(4) . ?
S4 O16 1.467(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
S4 Cs1 O6 141.49(6) 1_455 4_466 ?
O1 Cs1 S4 77.30(7) 2_564 1_455 ?
O1 Cs1 O6 114.81(8) 2_564 4_466 ?
O1 Cs1 O9 169.39(9) 2_564 4_466 ?
O1 Cs1 O13 72.35(9) 2_564 2_464 ?
O1 Cs1 O14 55.12(10) 2_564 1_455 ?
O1 Cs1 O15 83.86(11) 2_564 1_455 ?
O1 Cs1 O16 94.95(10) 2_564 1_455 ?
O2 Cs1 S4 138.77(6) 4_466 1_455 ?
O2 Cs1 O1 75.76(9) 4_466 2_564 ?
O2 Cs1 O6 39.70(8) 4_466 4_466 ?
O2 Cs1 O9 106.38(9) 4_466 4_466 ?
O2 Cs1 O13 76.79(9) 4_466 2_464 ?
O2 Cs1 O14 126.17(10) 4_466 1_455 ?
O2 Cs1 O15 122.63(10) 4_466 1_455 ?
O2 Cs1 O16 162.05(9) 4_466 1_455 ?
O3 Cs1 S4 139.59(7) . 1_455 ?
O3 Cs1 O1 125.33(9) . 2_564 ?
O3 Cs1 O2 81.65(9) . 4_466 ?
O3 Cs1 O4 106.40(9) . 4_466 ?
O3 Cs1 O6 65.01(9) . 4_466 ?
O3 Cs1 O7 100.20(9) . 4_456 ?
O3 Cs1 O9 65.18(9) . 4_466 ?
O3 Cs1 O13 147.39(10) . 2_464 ?
O3 Cs1 O14 143.12(11) . 1_455 ?
O3 Cs1 O15 147.87(11) . 1_455 ?
O3 Cs1 O16 116.00(9) . 1_455 ?
O4 Cs1 S4 72.08(7) 4_466 1_455 ?
O4 Cs1 O1 126.08(9) 4_466 2_564 ?
O4 Cs1 O2 100.05(10) 4_466 4_466 ?
O4 Cs1 O6 71.80(9) 4_466 4_466 ?
O4 Cs1 O7 137.38(10) 4_466 4_456 ?
O4 Cs1 O9 43.53(9) 4_466 4_466 ?
O4 Cs1 O13 54.87(9) 4_466 2_464 ?
O4 Cs1 O14 93.03(10) 4_466 1_455 ?
O4 Cs1 O15 52.77(10) 4_466 1_455 ?
O4 Cs1 O16 72.76(10) 4_466 1_455 ?
O7 Cs1 S4 66.09(7) 4_456 1_455 ?
O7 Cs1 O1 51.56(9) 4_456 2_564 ?
O7 Cs1 O2 116.49(9) 4_456 4_466 ?
O7 Cs1 O6 150.76(9) 4_456 4_466 ?
O7 Cs1 O9 132.21(9) 4_456 4_466 ?
O7 Cs1 O13 111.21(9) 4_456 2_464 ?
O7 Cs1 O14 48.24(10) 4_456 1_455 ?
O7 Cs1 O15 87.73(10) 4_456 1_455 ?
O7 Cs1 O16 65.76(10) 4_456 1_455 ?
O9 Cs1 S4 95.17(7) 4_466 1_455 ?
O9 Cs1 O6 66.68(9) 4_466 4_466 ?
O9 Cs1 O13 97.82(9) 4_466 2_464 ?
O9 Cs1 O14 118.22(10) 4_466 1_455 ?
O9 Cs1 O15 86.36(11) 4_466 1_455 ?
O9 Cs1 O16 80.06(10) 4_466 1_455 ?
O13 Cs1 S4 65.56(8) 2_464 1_455 ?
O13 Cs1 O6 82.90(10) 2_464 4_466 ?
O13 Cs1 O14 69.07(11) 2_464 1_455 ?
O13 Cs1 O15 45.87(11) 2_464 1_455 ?
O13 Cs1 O16 85.81(10) 2_464 1_455 ?
O14 Cs1 S4 23.43(7) 1_455 1_455 ?
O14 Cs1 O6 151.86(11) 1_455 4_466 ?
O14 Cs1 O15 40.43(10) 1_455 1_455 ?
O14 Cs1 O16 40.47(10) 1_455 1_455 ?
O15 Cs1 S4 23.18(7) 1_455 1_455 ?
O15 Cs1 O6 118.54(9) 1_455 4_466 ?
O15 Cs1 O16 39.98(10) 1_455 1_455 ?
O16 Cs1 S4 23.70(6) 1_455 1_455 ?
O16 Cs1 O6 142.85(9) 1_455 4_466 ?
S1 Cs2 O10 108.84(6) 3_556 . ?
O2 Cs2 S1 153.95(6) 3_646 3_556 ?
O2 Cs2 O6 55.48(9) 3_646 . ?
O2 Cs2 O7 112.26(9) 3_646 2_565 ?
O2 Cs2 O10 49.42(8) 3_646 . ?
O2 Cs2 O11 172.39(11) 3_646 3_556 ?
O2 Cs2 O12 142.03(10) 3_646 3_556 ?
O2 Cs2 O13 133.32(9) 3_646 3_556 ?
O2 Cs2 O15 96.70(10) 3_646 2_565 ?
O5 Cs2 S1 74.50(7) . 3_556 ?
O5 Cs2 O2 103.73(9) . 3_646 ?
O5 Cs2 O6 112.38(10) . . ?
O5 Cs2 O7 105.76(10) . 2_565 ?
O5 Cs2 O8 81.99(9) . 3_646 ?
O5 Cs2 O10 68.09(9) . . ?
O5 Cs2 O11 68.93(11) . 3_556 ?
O5 Cs2 O12 98.41(10) . 3_556 ?
O5 Cs2 O13 58.69(10) . 3_556 ?
O5 Cs2 O15 72.95(11) . 2_565 ?
O5 Cs2 O16 144.86(11) . 3_656 ?
O6 Cs2 S1 100.47(6) . 3_556 ?
O6 Cs2 O10 49.66(8) . . ?
O6 Cs2 O11 124.56(9) . 3_556 ?
O6 Cs2 O15 152.12(10) . 2_565 ?
O7 Cs2 S1 92.84(7) 2_565 3_556 ?
O7 Cs2 O6 141.69(9) 2_565 . ?
O7 Cs2 O10 153.95(9) 2_565 . ?
O7 Cs2 O11 72.62(10) 2_565 3_556 ?
O7 Cs2 O15 41.28(9) 2_565 2_565 ?
O8 Cs2 S1 153.63(7) 3_646 3_556 ?
O8 Cs2 O2 44.33(9) 3_646 3_646 ?
O8 Cs2 O6 99.38(9) 3_646 . ?
O8 Cs2 O7 82.08(9) 3_646 2_565 ?
O8 Cs2 O10 72.07(8) 3_646 . ?
O8 Cs2 O11 133.61(10) 3_646 3_556 ?
O8 Cs2 O12 172.23(11) 3_646 3_556 ?
O8 Cs2 O13 139.87(10) 3_646 3_556 ?
O8 Cs2 O15 53.31(10) 3_646 2_565 ?
O8 Cs2 O16 128.40(10) 3_646 3_656 ?
O11 Cs2 S1 24.13(7) 3_556 3_556 ?
O11 Cs2 O10 123.85(10) 3_556 . ?
O12 Cs2 S1 24.27(7) 3_556 3_556 ?
O12 Cs2 O6 87.68(11) 3_556 . ?
O12 Cs2 O7 90.37(11) 3_556 2_565 ?
O12 Cs2 O10 115.34(10) 3_556 . ?
O12 Cs2 O11 40.97(10) 3_556 3_556 ?
O12 Cs2 O15 119.30(12) 3_556 2_565 ?
O13 Cs2 S1 24.44(6) 3_556 3_556 ?
O13 Cs2 O6 89.40(10) 3_556 . ?
O13 Cs2 O7 114.14(10) 3_556 2_565 ?
O13 Cs2 O10 85.03(8) 3_556 . ?
O13 Cs2 O11 41.53(10) 3_556 3_556 ?
O13 Cs2 O12 42.65(10) 3_556 3_556 ?
O13 Cs2 O15 114.78(12) 3_556 2_565 ?
O15 Cs2 S1 107.21(9) 2_565 3_556 ?
O15 Cs2 O10 115.75(9) 2_565 . ?
O15 Cs2 O11 83.23(11) 2_565 3_556 ?
O16 Cs2 S1 71.52(8) 3_656 3_556 ?
O16 Cs2 O2 110.68(11) 3_656 3_646 ?
O16 Cs2 O6 82.69(10) 3_656 . ?
O16 Cs2 O7 67.70(10) 3_656 2_565 ?
O16 Cs2 O10 132.17(10) 3_656 . ?
O16 Cs2 O11 76.39(12) 3_656 3_556 ?
O16 Cs2 O12 48.93(11) 3_656 3_556 ?
O16 Cs2 O13 91.41(10) 3_656 3_556 ?
O16 Cs2 O15 108.95(10) 3_656 2_565 ?
Cs1 Co1 Cs2 92.934(15) 4_666 3_656 ?
Cs2 Co1 Cs1 73.735(14) 1_655 4_666 ?
Cs2 Co1 Cs2 114.020(16) 1_655 3_656 ?
O4 Co1 Cs1 44.79(10) 1_655 4_666 ?
O4 Co1 Cs2 136.79(10) 1_655 3_656 ?
O4 Co1 Cs2 68.73(11) 1_655 1_655 ?
O4 Co1 O9 88.94(15) 1_655 4_566 ?
O4 Co1 O13 87.05(16) 1_655 3_656 ?
O5 Co1 Cs1 116.41(11) 1_655 4_666 ?
O5 Co1 Cs2 125.37(11) 1_655 3_656 ?
O5 Co1 Cs2 46.15(10) 1_655 1_655 ?
O5 Co1 O4 88.86(15) 1_655 1_655 ?
O5 Co1 O9 104.50(14) 1_655 4_566 ?
O5 Co1 O13 92.31(14) 1_655 3_656 ?
O8 Co1 Cs1 135.27(10) . 4_666 ?
O8 Co1 Cs2 112.32(10) . 1_655 ?
O8 Co1 Cs2 43.01(9) . 3_656 ?
O8 Co1 O4 178.96(15) . 1_655 ?
O8 Co1 O5 91.89(14) . 1_655 ?
O8 Co1 O9 90.17(15) . 4_566 ?
O8 Co1 O13 93.64(16) . 3_656 ?
O9 Co1 Cs1 112.90(11) 4_566 4_666 ?
O9 Co1 Cs2 104.29(9) 4_566 3_656 ?
O9 Co1 Cs2 140.90(9) 4_566 1_655 ?
O9 Co1 O13 162.63(15) 4_566 3_656 ?
O13 Co1 Cs1 53.93(11) 3_656 4_666 ?
O13 Co1 Cs2 51.69(11) 3_656 1_655 ?
O13 Co1 Cs2 68.13(11) 3_656 3_656 ?
O15 Co1 Cs1 55.78(16) 4_566 4_666 ?
O15 Co1 Cs2 123.49(15) 4_566 1_655 ?
O15 Co1 Cs2 52.29(16) 4_566 3_656 ?
O15 Co1 O4 88.91(19) 4_566 1_655 ?
O15 Co1 O5 169.24(18) 4_566 1_655 ?
O15 Co1 O8 90.49(18) 4_566 . ?
O15 Co1 O9 85.98(18) 4_566 4_566 ?
O15 Co1 O13 77.06(18) 4_566 3_656 ?
Cs2 Co2 Cs2 120.489(17) 3_646 . ?
O2 Co2 Cs2 51.73(10) 3_646 . ?
O2 Co2 Cs2 69.11(10) 3_646 3_646 ?
O2 Co2 O10 86.18(14) 3_646 . ?
O6 Co2 Cs2 55.24(12) . . ?
O6 Co2 Cs2 138.99(11) . 3_646 ?
O6 Co2 O2 97.49(15) . 3_646 ?
O6 Co2 O10 90.09(15) . . ?
O6 Co2 O12 93.99(17) . 1_655 ?
O6 Co2 O16 160.05(19) . . ?
O10 Co2 Cs2 61.60(10) . . ?
O10 Co2 Cs2 125.61(10) . 3_646 ?
O12 Co2 Cs2 53.04(12) 1_655 3_646 ?
O12 Co2 Cs2 125.47(14) 1_655 . ?
O12 Co2 O2 99.02(17) 1_655 3_646 ?
O12 Co2 O10 172.90(17) 1_655 . ?
O16 Co2 Cs2 51.76(13) . 3_646 ?
O16 Co2 Cs2 140.67(14) . . ?
O16 Co2 O2 102.46(18) . 3_646 ?
O16 Co2 O10 91.08(16) . . ?
O16 Co2 O12 83.11(18) . 1_655 ?
Cs1 Co3 Cs1 113.902(15) 4_556 . ?
O1 Co3 Cs1 53.52(9) 3_646 4_556 ?
O1 Co3 Cs1 157.19(10) 3_646 . ?
O1 Co3 O3 156.37(14) 3_646 . ?
O1 Co3 O10 93.39(13) 3_646 . ?
O3 Co3 Cs1 46.41(9) . . ?
O3 Co3 Cs1 135.50(9) . 4_556 ?
O3 Co3 O10 63.53(12) . . ?
O7 Co3 Cs1 99.86(11) . . ?
O7 Co3 Cs1 49.31(11) . 4_556 ?
O7 Co3 O1 85.16(15) . 3_646 ?
O7 Co3 O3 90.53(15) . . ?
O7 Co3 O10 92.41(14) . . ?
O7 Co3 O14 81.14(16) . 4_456 ?
O10 Co3 Cs1 108.49(9) . . ?
O10 Co3 Cs1 125.96(9) . 4_556 ?
O11 Co3 Cs1 127.07(13) . 4_556 ?
O11 Co3 Cs1 64.99(15) . . ?
O11 Co3 O1 105.63(18) . 3_646 ?
O11 Co3 O3 84.71(17) . . ?
O11 Co3 O7 162.65(18) . . ?
O11 Co3 O10 100.30(16) . . ?
O11 Co3 O14 84.27(18) . 4_456 ?
O14 Co3 Cs1 55.85(13) 4_456 4_556 ?
O14 Co3 Cs1 63.64(14) 4_456 . ?
O14 Co3 O1 95.61(18) 4_456 3_646 ?
O14 Co3 O3 106.69(17) 4_456 . ?
O14 Co3 O10 168.43(18) 4_456 . ?
Cs2 S1 Cs2 139.24(3) 3_546 . ?
O5 S1 Cs2 175.03(17) . 3_546 ?
O5 S1 Cs2 43.16(15) . . ?
O11 S1 Cs2 94.7(2) . . ?
O11 S1 Cs2 74.00(18) . 3_546 ?
O11 S1 O5 110.8(2) . . ?
O11 S1 O13 108.8(3) . . ?
O12 S1 Cs2 67.15(17) . 3_546 ?
O12 S1 Cs2 150.90(18) . . ?
O12 S1 O5 109.5(2) . . ?
O12 S1 O11 107.4(3) . . ?
O12 S1 O13 108.6(3) . . ?
O13 S1 Cs2 67.06(16) . 3_546 ?
O13 S1 Cs2 80.77(18) . . ?
O13 S1 O5 111.6(2) . . ?
O3 S2 Cs1 152.87(15) . 4_566 ?
O3 S2 O10 103.6(2) . . ?
O4 S2 Cs1 51.70(15) . 4_566 ?
O4 S2 O3 112.9(2) . . ?
O4 S2 O10 108.4(2) . . ?
O9 S2 Cs1 61.62(14) . 4_566 ?
O9 S2 O3 113.6(2) . . ?
O9 S2 O4 107.5(2) . . ?
O9 S2 O10 110.8(2) . . ?
O10 S2 Cs1 102.83(14) . 4_566 ?
Cs1 S3 Cs2 77.48(2) 4_566 . ?
Cs2 S3 Cs1 69.406(19) 3_656 4_566 ?
Cs2 S3 Cs2 129.62(3) 3_656 . ?
O1 S3 Cs1 157.80(16) . 4_566 ?
O1 S3 Cs2 116.11(15) . 3_656 ?
O1 S3 Cs2 83.66(16) . . ?
O1 S3 O2 111.0(2) . . ?
O1 S3 O6 109.7(2) . . ?
O2 S3 Cs1 52.08(13) . 4_566 ?
O2 S3 Cs2 57.23(15) . 3_656 ?
O2 S3 Cs2 72.55(15) . . ?
O6 S3 Cs1 67.94(15) . 4_566 ?
O6 S3 Cs2 53.94(16) . . ?
O6 S3 Cs2 134.13(16) . 3_656 ?
O6 S3 O2 105.8(2) . . ?
O8 S3 Cs1 89.23(14) . 4_566 ?
O8 S3 Cs2 163.05(15) . . ?
O8 S3 Cs2 51.96(14) . 3_656 ?
O8 S3 O1 111.3(2) . . ?
O8 S3 O2 107.5(2) . . ?
O8 S3 O6 111.4(2) . . ?
Cs1 S4 Cs1 130.10(3) 1_655 4_556 ?
Cs1 S4 Cs2 113.30(3) 1_655 2_564 ?
Cs2 S4 Cs1 83.22(2) 2_564 4_556 ?
O7 S4 Cs1 48.62(16) . 4_556 ?
O7 S4 Cs1 175.94(15) . 1_655 ?
O7 S4 Cs2 63.24(15) . 2_564 ?
O14 S4 Cs1 70.1(2) . 4_556 ?
O14 S4 Cs1 68.08(19) . 1_655 ?
O14 S4 Cs2 78.74(19) . 2_564 ?
O14 S4 O7 108.6(2) . . ?
O14 S4 O16 109.2(2) . . ?
O15 S4 Cs1 70.8(2) . 1_655 ?
O15 S4 Cs1 151.0(2) . 4_556 ?
O15 S4 Cs2 68.8(2) . 2_564 ?
O15 S4 O7 108.9(3) . . ?
O15 S4 O14 109.7(3) . . ?
O15 S4 O16 109.4(3) . . ?
O16 S4 Cs1 72.61(19) . 1_655 ?
O16 S4 Cs1 97.3(2) . 4_556 ?
O16 S4 Cs2 171.81(17) . 2_564 ?
O16 S4 O7 111.1(2) . . ?
Co3 O1 Cs1 95.65(11) 3_656 2_565 ?
S3 O1 Cs1 136.3(2) . 2_565 ?
S3 O1 Co3 127.3(2) . 3_656 ?
Cs2 O2 Cs1 85.61(8) 3_656 4_566 ?
Co2 O2 Cs1 115.35(13) 3_656 4_566 ?
Co2 O2 Cs2 97.98(12) 3_656 3_656 ?
S3 O2 Cs1 106.68(16) . 4_566 ?
S3 O2 Cs2 99.91(17) . 3_656 ?
S3 O2 Co2 135.2(2) . 3_656 ?
Co3 O3 Cs1 101.68(12) . . ?
S2 O3 Cs1 151.5(2) . . ?
S2 O3 Co3 97.33(17) . . ?
Co1 O4 Cs1 106.16(13) 1_455 4_566 ?
S2 O4 Cs1 106.11(18) . 4_566 ?
S2 O4 Co1 147.7(2) . 1_455 ?
Co1 O5 Cs2 104.40(13) 1_455 . ?
S1 O5 Cs2 117.61(18) . . ?
S1 O5 Co1 131.6(2) . 1_455 ?
Cs2 O6 Cs1 90.34(9) . 4_566 ?
Co2 O6 Cs1 120.06(15) . 4_566 ?
Co2 O6 Cs2 95.36(13) . . ?
S3 O6 Cs1 89.91(16) . 4_566 ?
S3 O6 Cs2 105.10(19) . . ?
S3 O6 Co2 143.7(2) . . ?
Cs1 O7 Cs2 103.34(10) 4_556 2_564 ?
Co3 O7 Cs1 101.18(13) . 4_556 ?
Co3 O7 Cs2 117.03(16) . 2_564 ?
S4 O7 Cs1 110.8(2) . 4_556 ?
S4 O7 Cs2 93.14(16) . 2_564 ?
S4 O7 Co3 129.2(2) . . ?
Co1 O8 Cs2 109.60(13) . 3_656 ?
S3 O8 Cs2 106.08(17) . 3_656 ?
S3 O8 Co1 141.8(2) . . ?
Co1 O9 Cs1 131.44(14) 4_466 4_566 ?
S2 O9 Cs1 95.37(16) . 4_566 ?
S2 O9 Co1 133.2(2) . 4_466 ?
Co2 O10 Cs2 87.02(11) . . ?
Co2 O10 Co3 116.30(15) . . ?
Co3 O10 Cs2 106.57(12) . . ?
S2 O10 Cs2 113.30(17) . . ?
S2 O10 Co2 136.8(2) . . ?
S2 O10 Co3 94.82(17) . . ?
Cs2 O11 Cs1 89.48(11) 3_546 . ?
Co3 O11 Cs1 85.86(14) . . ?
Co3 O11 Cs2 117.59(16) . 3_546 ?
S1 O11 Cs1 112.5(2) . . ?
S1 O11 Cs2 81.87(18) . 3_546 ?
S1 O11 Co3 154.2(3) . . ?
Co2 O12 Cs2 97.09(14) 1_455 3_546 ?
S1 O12 Cs2 88.58(19) . 3_546 ?
S1 O12 Co2 166.6(3) . 1_455 ?
Cs2 O13 Cs1 97.19(12) 3_546 2_465 ?
Co1 O13 Cs1 94.06(12) 3_646 2_465 ?
Co1 O13 Cs2 96.13(13) 3_646 3_546 ?
S1 O13 Cs1 120.7(2) . 2_465 ?
S1 O13 Cs2 88.50(17) . 3_546 ?
S1 O13 Co1 144.1(3) . 3_646 ?
Cs1 O14 Cs1 152.03(15) 1_655 4_556 ?
Cs1 O14 Cs2 119.95(15) 1_655 2_564 ?
Cs2 O14 Cs1 86.53(10) 2_564 4_556 ?
Co3 O14 Cs1 86.20(15) 4_556 4_556 ?
Co3 O14 Cs1 93.71(15) 4_556 1_655 ?
Co3 O14 Cs2 106.76(15) 4_556 2_564 ?
S4 O14 Cs1 88.3(2) . 4_556 ?
S4 O14 Cs1 88.50(19) . 1_655 ?
S4 O14 Cs2 78.53(18) . 2_564 ?
S4 O14 Co3 172.1(4) . 4_556 ?
Cs2 O15 Cs1 125.48(16) 2_564 1_655 ?
Co1 O15 Cs1 94.73(17) 4_466 1_655 ?
Co1 O15 Cs2 99.41(18) 4_466 2_564 ?
S4 O15 Cs1 86.0(2) . 1_655 ?
S4 O15 Cs2 88.2(2) . 2_564 ?
S4 O15 Co1 170.0(4) . 4_466 ?
Cs2 O16 Cs1 97.47(11) 3_646 1_655 ?
Co2 O16 Cs1 111.72(19) . 1_655 ?
Co2 O16 Cs2 98.81(15) . 3_646 ?
S4 O16 Cs1 83.69(19) . 1_655 ?
S4 O16 Cs2 123.5(2) . 3_646 ?
S4 O16 Co2 133.3(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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 S2 O3 Cs1 -26.8(7) 4_566 . . . ?
Cs1 S2 O3 Co3 -158.5(2) 4_566 . . . ?
Cs1 S2 O4 Co1 176.1(6) 4_566 . . 1_455 ?
Cs1 S2 O9 Co1 178.8(4) 4_566 . . 4_466 ?
Cs1 S2 O10 Cs2 55.61(14) 4_566 . . . ?
Cs1 S2 O10 Co2 -56.4(3) 4_566 . . . ?
Cs1 S2 O10 Co3 165.98(8) 4_566 . . . ?
Cs1 S3 O1 Cs1 74.2(5) 4_566 . . 2_565 ?
Cs1 S3 O1 Co3 -93.1(4) 4_566 . . 3_656 ?
Cs1 S3 O2 Cs2 -88.35(13) 4_566 . . 3_656 ?
Cs1 S3 O2 Co2 159.5(4) 4_566 . . 3_656 ?
Cs1 S3 O6 Cs2 -90.33(12) 4_566 . . . ?
Cs1 S3 O6 Co2 147.6(5) 4_566 . . . ?
Cs1 S3 O8 Cs2 64.14(11) 4_566 . . 3_656 ?
Cs1 S3 O8 Co1 -137.1(3) 4_566 . . . ?
Cs1 S4 O7 Cs2 -105.55(16) 4_556 . . 2_564 ?
Cs1 S4 O7 Co3 125.3(4) 4_556 . . . ?
Cs1 S4 O14 Cs1 152.21(14) 1_655 . . 4_556 ?
Cs1 S4 O14 Cs1 -152.21(14) 4_556 . . 1_655 ?
Cs1 S4 O14 Cs2 86.80(7) 4_556 . . 2_564 ?
Cs1 S4 O14 Cs2 -120.99(11) 1_655 . . 2_564 ?
Cs1 S4 O15 Cs1 -141.3(4) 4_556 . . 1_655 ?
Cs1 S4 O15 Cs2 -15.5(5) 4_556 . . 2_564 ?
Cs1 S4 O15 Cs2 125.76(14) 1_655 . . 2_564 ?
Cs1 S4 O15 Co1 -95(2) 1_655 . . 4_466 ?
Cs1 S4 O15 Co1 124(2) 4_556 . . 4_466 ?
Cs1 S4 O16 Cs1 129.83(6) 4_556 . . 1_655 ?
Cs1 S4 O16 Cs2 35.0(2) 4_556 . . 3_646 ?
Cs1 S4 O16 Cs2 -94.8(2) 1_655 . . 3_646 ?
Cs1 S4 O16 Co2 -116.1(4) 4_556 . . . ?
Cs1 S4 O16 Co2 114.0(4) 1_655 . . . ?
Cs2 S1 O5 Co1 147.2(4) . . . 1_455 ?
Cs2 S1 O11 Cs1 -133.87(14) . . . . ?
Cs2 S1 O11 Cs1 86.04(16) 3_546 . . . ?
Cs2 S1 O11 Cs2 140.09(5) . . . 3_546 ?
Cs2 S1 O11 Co3 -1.1(7) . . . . ?
Cs2 S1 O11 Co3 -141.2(7) 3_546 . . . ?
Cs2 S1 O12 Cs2 -158.9(3) . . . 3_546 ?
Cs2 S1 O12 Co2 -43.4(16) . . . 1_455 ?
Cs2 S1 O12 Co2 115.5(13) 3_546 . . 1_455 ?
Cs2 S1 O13 Cs1 108.10(19) . . . 2_465 ?
Cs2 S1 O13 Cs1 -97.5(2) 3_546 . . 2_465 ?
Cs2 S1 O13 Cs2 -154.43(10) . . . 3_546 ?
Cs2 S1 O13 Co1 98.4(4) 3_546 . . 3_646 ?
Cs2 S1 O13 Co1 -56.0(4) . . . 3_646 ?
Cs2 S3 O1 Cs1 173.69(17) 3_656 . . 2_565 ?
Cs2 S3 O1 Cs1 42.4(2) . . . 2_565 ?
Cs2 S3 O1 Co3 -124.9(2) . . . 3_656 ?
Cs2 S3 O1 Co3 6.4(3) 3_656 . . 3_656 ?
Cs2 S3 O2 Cs1 88.35(13) 3_656 . . 4_566 ?
Cs2 S3 O2 Cs1 -87.52(12) . . . 4_566 ?
Cs2 S3 O2 Cs2 -175.88(12) . . . 3_656 ?
Cs2 S3 O2 Co2 -112.1(3) 3_656 . . 3_656 ?
Cs2 S3 O2 Co2 72.0(3) . . . 3_656 ?
Cs2 S3 O6 Cs1 90.33(12) . . . 4_566 ?
Cs2 S3 O6 Cs1 -22.8(2) 3_656 . . 4_566 ?
Cs2 S3 O6 Cs2 -113.12(17) 3_656 . . . ?
Cs2 S3 O6 Co2 124.8(3) 3_656 . . . ?
Cs2 S3 O6 Co2 -122.1(5) . . . . ?
Cs2 S3 O8 Cs2 102.1(5) . . . 3_656 ?
Cs2 S3 O8 Co1 158.7(5) 3_656 . . . ?
Cs2 S3 O8 Co1 -99.1(5) . . . . ?
Cs2 S4 O7 Cs1 105.55(16) 2_564 . . 4_556 ?
Cs2 S4 O7 Co3 -129.2(3) 2_564 . . . ?
Cs2 S4 O14 Cs1 -86.80(7) 2_564 . . 4_556 ?
Cs2 S4 O14 Cs1 120.99(11) 2_564 . . 1_655 ?
Cs2 S4 O15 Cs1 -125.76(14) 2_564 . . 1_655 ?
Cs2 S4 O15 Co1 140(2) 2_564 . . 4_466 ?
O1 S3 O2 Cs1 -163.37(18) . . . 4_566 ?
O1 S3 O2 Cs2 108.28(19) . . . 3_656 ?
O1 S3 O2 Co2 -3.8(4) . . . 3_656 ?
O1 S3 O6 Cs1 156.34(17) . . . 4_566 ?
O1 S3 O6 Cs2 66.0(2) . . . . ?
O1 S3 O6 Co2 -56.1(5) . . . . ?
O1 S3 O8 Cs2 -107.15(18) . . . 3_656 ?
O1 S3 O8 Co1 51.6(4) . . . . ?
O2 S3 O1 Cs1 110.9(3) . . . 2_565 ?
O2 S3 O1 Co3 -56.4(3) . . . 3_656 ?
O2 S3 O6 Cs1 36.55(18) . . . 4_566 ?
O2 S3 O6 Cs2 -53.8(2) . . . . ?
O2 S3 O6 Co2 -175.9(4) . . . . ?
O2 S3 O8 Cs2 14.6(2) . . . 3_656 ?
O2 S3 O8 Co1 173.3(3) . . . . ?
O3 S2 O4 Cs1 -153.87(16) . . . 4_566 ?
O3 S2 O4 Co1 22.2(6) . . . 1_455 ?
O3 S2 O9 Cs1 150.23(17) . . . 4_566 ?
O3 S2 O9 Co1 -31.0(4) . . . 4_466 ?
O3 S2 O10 Cs2 -118.05(19) . . . . ?
O3 S2 O10 Co2 129.9(3) . . . . ?
O3 S2 O10 Co3 -7.7(2) . . . . ?
O4 S2 O3 Cs1 22.5(5) . . . . ?
O4 S2 O3 Co3 -109.2(2) . . . . ?
O4 S2 O9 Cs1 24.7(2) . . . 4_566 ?
O4 S2 O9 Co1 -156.5(3) . . . 4_466 ?
O4 S2 O10 Cs2 2.1(2) . . . . ?
O4 S2 O10 Co2 -110.0(3) . . . . ?
O4 S2 O10 Co3 112.42(19) . . . . ?
O5 S1 O11 Cs1 -92.6(2) . . . . ?
O5 S1 O11 Cs2 -178.65(17) . . . 3_546 ?
O5 S1 O11 Co3 40.1(8) . . . . ?
O5 S1 O12 Cs2 -176.08(17) . . . 3_546 ?
O5 S1 O12 Co2 -60.6(13) . . . 1_455 ?
O5 S1 O13 Cs1 77.3(3) . . . 2_465 ?
O5 S1 O13 Cs2 174.82(18) . . . 3_546 ?
O5 S1 O13 Co1 -86.8(4) . . . 3_646 ?
O6 S3 O1 Cs1 -5.6(3) . . . 2_565 ?
O6 S3 O1 Co3 -172.9(3) . . . 3_656 ?
O6 S3 O2 Cs1 -44.4(2) . . . 4_566 ?
O6 S3 O2 Cs2 -132.75(18) . . . 3_656 ?
O6 S3 O2 Co2 115.1(3) . . . 3_656 ?
O6 S3 O8 Cs2 130.03(18) . . . 3_656 ?
O6 S3 O8 Co1 -71.2(4) . . . . ?
O7 S4 O14 Cs1 177.53(17) . . . 1_655 ?
O7 S4 O14 Cs1 -30.3(2) . . . 4_556 ?
O7 S4 O14 Cs2 56.5(2) . . . 2_564 ?
O7 S4 O15 Cs1 -175.71(16) . . . 1_655 ?
O7 S4 O15 Cs2 -50.0(2) . . . 2_564 ?
O7 S4 O15 Co1 90(2) . . . 4_466 ?
O7 S4 O16 Cs1 178.16(17) . . . 1_655 ?
O7 S4 O16 Cs2 83.4(3) . . . 3_646 ?
O7 S4 O16 Co2 -67.8(5) . . . . ?
O8 S3 O1 Cs1 -129.4(3) . . . 2_565 ?
O8 S3 O1 Co3 63.3(3) . . . 3_656 ?
O8 S3 O2 Cs1 74.7(2) . . . 4_566 ?
O8 S3 O2 Cs2 -13.7(2) . . . 3_656 ?
O8 S3 O2 Co2 -125.8(3) . . . 3_656 ?
O8 S3 O6 Cs1 -79.96(18) . . . 4_566 ?
O8 S3 O6 Cs2 -170.29(16) . . . . ?
O8 S3 O6 Co2 67.6(5) . . . . ?
O9 S2 O3 Cs1 -100.2(4) . . . . ?
O9 S2 O3 Co3 128.1(2) . . . . ?
O9 S2 O4 Cs1 -27.9(2) . . . 4_566 ?
O9 S2 O4 Co1 148.2(5) . . . 1_455 ?
O9 S2 O10 Cs2 119.83(19) . . . . ?
O9 S2 O10 Co2 7.8(4) . . . . ?
O9 S2 O10 Co3 -129.81(17) . . . . ?
O10 S2 O3 Cs1 139.5(4) . . . . ?
O10 S2 O3 Co3 7.8(2) . . . . ?
O10 S2 O4 Cs1 92.0(2) . . . 4_566 ?
O10 S2 O4 Co1 -91.9(5) . . . 1_455 ?
O10 S2 O9 Cs1 -93.69(18) . . . 4_566 ?
O10 S2 O9 Co1 85.1(3) . . . 4_466 ?
O11 S1 O5 Cs2 -73.9(3) . . . . ?
O11 S1 O5 Co1 73.3(4) . . . 1_455 ?
O11 S1 O12 Cs2 63.6(2) . . . 3_546 ?
O11 S1 O12 Co2 179.0(12) . . . 1_455 ?
O11 S1 O13 Cs1 -160.1(2) . . . 2_465 ?
O11 S1 O13 Cs2 -62.6(2) . . . 3_546 ?
O11 S1 O13 Co1 35.8(5) . . . 3_646 ?
O12 S1 O5 Cs2 167.9(2) . . . . ?
O12 S1 O5 Co1 -44.9(4) . . . 1_455 ?
O12 S1 O11 Cs1 26.9(3) . . . . ?
O12 S1 O11 Cs2 -59.1(2) . . . 3_546 ?
O12 S1 O11 Co3 159.6(7) . . . . ?
O12 S1 O13 Cs1 -43.5(3) . . . 2_465 ?
O12 S1 O13 Cs2 54.0(2) . . . 3_546 ?
O12 S1 O13 Co1 152.4(4) . . . 3_646 ?
O13 S1 O5 Cs2 47.5(3) . . . . ?
O13 S1 O5 Co1 -165.3(3) . . . 1_455 ?
O13 S1 O11 Cs1 144.3(2) . . . . ?
O13 S1 O11 Cs2 58.3(2) . . . 3_546 ?
O13 S1 O11 Co3 -83.0(7) . . . . ?
O13 S1 O12 Cs2 -54.0(2) . . . 3_546 ?
O13 S1 O12 Co2 61.5(13) . . . 1_455 ?
O14 S4 O7 Cs1 39.1(3) . . . 4_556 ?
O14 S4 O7 Cs2 -66.4(2) . . . 2_564 ?
O14 S4 O7 Co3 164.4(3) . . . . ?
O14 S4 O15 Cs1 -57.0(2) . . . 1_655 ?
O14 S4 O15 Cs2 68.8(2) . . . 2_564 ?
O14 S4 O15 Co1 -151(2) . . . 4_466 ?
O14 S4 O16 Cs1 58.5(3) . . . 1_655 ?
O14 S4 O16 Cs2 -36.3(4) . . . 3_646 ?
O14 S4 O16 Co2 172.5(4) . . . . ?
O15 S4 O7 Cs1 158.6(2) . . . 4_556 ?
O15 S4 O7 Cs2 53.0(3) . . . 2_564 ?
O15 S4 O7 Co3 -76.1(4) . . . . ?
O15 S4 O14 Cs1 -149.2(2) . . . 4_556 ?
O15 S4 O14 Cs1 58.6(3) . . . 1_655 ?
O15 S4 O14 Cs2 -62.4(3) . . . 2_564 ?
O15 S4 O16 Cs1 -61.6(3) . . . 1_655 ?
O15 S4 O16 Cs2 -156.4(3) . . . 3_646 ?
O15 S4 O16 Co2 52.4(5) . . . . ?
O16 S4 O7 Cs1 -80.9(2) . . . 4_556 ?
O16 S4 O7 Cs2 173.6(2) . . . 2_564 ?
O16 S4 O7 Co3 44.4(4) . . . . ?
O16 S4 O14 Cs1 91.0(2) . . . 4_556 ?
O16 S4 O14 Cs1 -61.3(3) . . . 1_655 ?
O16 S4 O14 Cs2 177.8(2) . . . 2_564 ?
O16 S4 O15 Cs1 62.8(2) . . . 1_655 ?
O16 S4 O15 Cs2 -171.49(19) . . . 2_564 ?
O16 S4 O15 Co1 -32(2) . . . 4_466 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rb2ni3(so4)4
_audit_block_doi                 10.25505/fiz.icsd.cc28v8p3
_database_code_depnum_ccdc_archive 'CCDC 2110625'
loop_
_audit_author_name
_audit_author_address
'Diana Nekrasova'
;UCCS
France
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ni3 O16 Rb2 S4'
_chemical_formula_sum            'Ni3 O16 Rb2 S4'
_chemical_formula_weight         731.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
Rb Rb -0.9393 2.9676 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2661(15)
_cell_length_b                   8.5703(13)
_cell_length_c                   9.2865(15)
_cell_angle_alpha                90
_cell_angle_beta                 119.009(3)
_cell_angle_gamma                90
_cell_volume                     644.95(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296.15
_cell_measurement_reflns_used    1946
_cell_measurement_theta_min      2.513
_cell_measurement_theta_max      35.846
_shelx_estimated_absorpt_T_max   0.519
_shelx_estimated_absorpt_T_min   0.314
_exptl_absorpt_coefficient_mu    12.577
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9305
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.846
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2200
_reflns_number_total             2939
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.047
_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)+(0.0222P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.16190(3) 0.83602(3) 0.10182(4) 0.02203(8) Uani 1 1 d . . . . .
Ni1 Ni 0.500000 1.000000 0.000000 0.00840(9) Uani 1 2 d S . P . .
Ni2 Ni -0.25109(4) 0.62716(4) 0.01507(4) 0.00943(8) Uani 1 1 d . . . . .
S1 S 0.51722(7) 0.66243(7) 0.18910(7) 0.00720(11) Uani 1 1 d . . . . .
S2 S -0.11674(7) 0.93268(7) 0.24675(7) 0.00770(11) Uani 1 1 d . . . . .
O1 O -0.1245(2) 0.8167(2) 0.1261(2) 0.0129(4) Uani 1 1 d . . . . .
O2 O 0.4884(2) 0.8260(2) 0.1352(2) 0.0126(3) Uani 1 1 d . . . . .
O3 O 0.3630(2) 0.5754(2) 0.0980(2) 0.0142(4) Uani 1 1 d . . . . .
O4 O 0.0446(2) 1.0073(2) 0.3085(2) 0.0172(4) Uani 1 1 d . . . . .
O5 O 0.3501(2) 1.0920(2) 0.3318(2) 0.0133(4) Uani 1 1 d . . . . .
O6 O 0.5648(2) 0.8337(2) -0.1322(2) 0.0114(3) Uani 1 1 d . . . . .
O7 O 0.2491(2) 0.9508(2) -0.1617(2) 0.0118(3) Uani 1 1 d . . . . .
O8 O 0.1314(2) 0.3552(2) 0.1202(2) 0.0145(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rb1 S1 3.3350(8) . ?
Rb1 S2 3.5403(8) . ?
Rb1 O1 3.5702(19) 3_575 ?
Rb1 O1 2.7751(18) . ?
Rb1 O2 2.8889(19) . ?
Rb1 O3 2.9201(19) . ?
Rb1 O4 3.0073(19) . ?
Rb1 O4 3.593(2) 3_575 ?
Rb1 O5 2.9672(18) . ?
Rb1 O7 3.1300(18) 4_576 ?
Rb1 O7 3.0871(18) . ?
Rb1 O8 2.9811(18) 3_565 ?
Ni1 O2 1.9856(17) . ?
Ni1 O2 1.9856(17) 3_675 ?
Ni1 O6 2.1481(17) 3_675 ?
Ni1 O6 2.1481(17) . ?
Ni1 O7 2.1097(17) 3_675 ?
Ni1 O7 2.1097(17) . ?
Ni2 O1 1.9759(17) . ?
Ni2 O3 2.0332(18) 3_565 ?
Ni2 O4 2.0880(17) 2_545 ?
Ni2 O5 2.0538(18) 2_545 ?
Ni2 O6 2.3770(17) 1_455 ?
Ni2 O8 2.0457(18) 3_565 ?
S1 O2 1.4688(18) . ?
S1 O3 1.4639(18) . ?
S1 O5 1.4649(18) 2_645 ?
S1 O6 1.4968(17) 4_576 ?
S2 O1 1.4734(18) . ?
S2 O4 1.4634(18) . ?
S2 O7 1.4785(18) 3_575 ?
S2 O8 1.4654(18) 2 ?

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
S1 Rb1 S2 145.896(18) . . ?
S1 Rb1 O1 108.45(3) . 3_575 ?
S1 Rb1 O4 112.31(3) . 3_575 ?
S2 Rb1 O1 98.70(3) . 3_575 ?
S2 Rb1 O4 101.79(3) . 3_575 ?
O1 Rb1 S1 145.48(4) . . ?
O1 Rb1 S2 23.17(4) . . ?
O1 Rb1 O1 106.03(4) . 3_575 ?
O1 Rb1 O2 169.25(5) . . ?
O1 Rb1 O3 126.60(5) . . ?
O1 Rb1 O4 94.01(5) . 3_575 ?
O1 Rb1 O4 47.27(5) . . ?
O1 Rb1 O4 37.93(4) 3_575 3_575 ?
O1 Rb1 O5 103.71(5) . . ?
O1 Rb1 O7 135.38(5) . . ?
O1 Rb1 O7 80.10(5) . 4_576 ?
O1 Rb1 O8 55.71(5) . 3_565 ?
O2 Rb1 S1 26.06(3) . . ?
O2 Rb1 S2 152.25(4) . . ?
O2 Rb1 O1 83.33(4) . 3_575 ?
O2 Rb1 O3 48.51(5) . . ?
O2 Rb1 O4 96.67(4) . 3_575 ?
O2 Rb1 O4 129.04(5) . . ?
O2 Rb1 O5 74.07(5) . . ?
O2 Rb1 O7 55.34(5) . . ?
O2 Rb1 O7 90.04(5) . 4_576 ?
O2 Rb1 O8 127.85(5) . 3_565 ?
O3 Rb1 S1 26.00(4) . . ?
O3 Rb1 S2 140.43(4) . . ?
O3 Rb1 O1 120.64(5) . 3_575 ?
O3 Rb1 O4 144.24(5) . . ?
O3 Rb1 O4 106.72(5) . 3_575 ?
O3 Rb1 O5 114.76(5) . . ?
O3 Rb1 O7 79.64(5) . . ?
O3 Rb1 O7 57.21(5) . 4_576 ?
O3 Rb1 O8 86.79(5) . 3_565 ?
O4 Rb1 S1 133.04(4) . . ?
O4 Rb1 S2 24.11(3) . . ?
O4 Rb1 O1 90.58(5) . 3_575 ?
O4 Rb1 O4 108.84(4) . 3_575 ?
O4 Rb1 O7 89.20(5) . 4_576 ?
O4 Rb1 O7 131.68(5) . . ?
O5 Rb1 S1 89.35(4) . . ?
O5 Rb1 S2 80.54(4) . . ?
O5 Rb1 O1 70.39(4) . 3_575 ?
O5 Rb1 O4 56.47(5) . . ?
O5 Rb1 O4 108.17(5) . 3_575 ?
O5 Rb1 O7 102.36(5) . 4_576 ?
O5 Rb1 O7 92.67(5) . . ?
O5 Rb1 O8 157.63(5) . 3_565 ?
O7 Rb1 S1 65.83(3) 4_576 . ?
O7 Rb1 S1 74.19(3) . . ?
O7 Rb1 S2 138.28(4) . . ?
O7 Rb1 S2 84.54(3) 4_576 . ?
O7 Rb1 O1 171.27(4) 4_576 3_575 ?
O7 Rb1 O1 41.56(4) . 3_575 ?
O7 Rb1 O4 149.42(5) 4_576 3_575 ?
O7 Rb1 O4 41.38(4) . 3_575 ?
O7 Rb1 O7 136.77(5) . 4_576 ?
O8 Rb1 S1 112.59(4) 3_565 . ?
O8 Rb1 S2 78.66(4) 3_565 . ?
O8 Rb1 O1 104.73(5) 3_565 3_575 ?
O8 Rb1 O4 102.68(5) 3_565 . ?
O8 Rb1 O4 68.52(5) 3_565 3_575 ?
O8 Rb1 O7 83.81(5) 3_565 4_576 ?
O8 Rb1 O7 97.36(5) 3_565 . ?
Rb1 Ni1 Rb1 180.0 3_675 . ?
O2 Ni1 Rb1 135.41(5) . 3_675 ?
O2 Ni1 Rb1 44.59(5) 3_675 3_675 ?
O2 Ni1 Rb1 135.41(5) 3_675 . ?
O2 Ni1 Rb1 44.59(5) . . ?
O2 Ni1 O2 180.00(11) 3_675 . ?
O2 Ni1 O6 88.79(7) 3_675 3_675 ?
O2 Ni1 O6 91.21(7) 3_675 . ?
O2 Ni1 O6 88.79(7) . . ?
O2 Ni1 O6 91.21(7) . 3_675 ?
O2 Ni1 O7 85.48(7) 3_675 3_675 ?
O2 Ni1 O7 94.52(7) . 3_675 ?
O2 Ni1 O7 85.48(7) . . ?
O2 Ni1 O7 94.52(7) 3_675 . ?
O6 Ni1 Rb1 67.97(5) . 3_675 ?
O6 Ni1 Rb1 67.96(5) 3_675 . ?
O6 Ni1 Rb1 112.03(5) . . ?
O6 Ni1 Rb1 112.04(5) 3_675 3_675 ?
O6 Ni1 O6 180.0 . 3_675 ?
O7 Ni1 Rb1 129.02(5) 3_675 . ?
O7 Ni1 Rb1 50.98(5) . . ?
O7 Ni1 Rb1 129.02(5) . 3_675 ?
O7 Ni1 Rb1 50.98(5) 3_675 3_675 ?
O7 Ni1 O6 88.71(7) . . ?
O7 Ni1 O6 91.29(7) 3_675 . ?
O7 Ni1 O6 91.29(7) . 3_675 ?
O7 Ni1 O6 88.71(7) 3_675 3_675 ?
O7 Ni1 O7 180.0 3_675 . ?
Rb1 Ni2 Rb1 109.457(9) . 2_545 ?
O1 Ni2 Rb1 103.26(5) . 2_545 ?
O1 Ni2 Rb1 41.19(5) . . ?
O1 Ni2 O3 175.00(7) . 3_565 ?
O1 Ni2 O4 84.77(8) . 2_545 ?
O1 Ni2 O5 96.36(7) . 2_545 ?
O1 Ni2 O6 76.52(7) . 1_455 ?
O1 Ni2 O8 84.15(7) . 3_565 ?
O3 Ni2 Rb1 76.45(5) 3_565 2_545 ?
O3 Ni2 Rb1 134.04(5) 3_565 . ?
O3 Ni2 O4 91.66(8) 3_565 2_545 ?
O3 Ni2 O5 86.87(7) 3_565 2_545 ?
O3 Ni2 O6 107.13(7) 3_565 1_455 ?
O3 Ni2 O8 92.21(7) 3_565 3_565 ?
O4 Ni2 Rb1 45.20(5) 2_545 2_545 ?
O4 Ni2 Rb1 68.48(5) 2_545 . ?
O4 Ni2 O6 161.19(7) 2_545 1_455 ?
O5 Ni2 Rb1 43.76(5) 2_545 2_545 ?
O5 Ni2 Rb1 129.86(5) 2_545 . ?
O5 Ni2 O4 86.08(7) 2_545 2_545 ?
O5 Ni2 O6 94.05(7) 2_545 1_455 ?
O6 Ni2 Rb1 137.80(4) 1_455 2_545 ?
O6 Ni2 Rb1 97.72(4) 1_455 . ?
O8 Ni2 Rb1 129.70(5) 3_565 2_545 ?
O8 Ni2 Rb1 47.88(5) 3_565 . ?
O8 Ni2 O4 87.41(7) 3_565 2_545 ?
O8 Ni2 O5 173.39(7) 3_565 2_545 ?
O8 Ni2 O6 92.48(7) 3_565 1_455 ?
Rb1 S1 Rb1 151.192(19) . 2_645 ?
O2 S1 Rb1 146.45(8) . 2_645 ?
O2 S1 Rb1 59.76(7) . . ?
O2 S1 O6 105.29(10) . 4_576 ?
O3 S1 Rb1 102.70(8) . 2_645 ?
O3 S1 Rb1 60.97(8) . . ?
O3 S1 O2 108.91(11) . . ?
O3 S1 O5 111.14(11) . 2_645 ?
O3 S1 O6 109.41(10) . 4_576 ?
O5 S1 Rb1 43.55(7) 2_645 2_645 ?
O5 S1 Rb1 160.88(8) 2_645 . ?
O5 S1 O2 111.94(11) 2_645 . ?
O5 S1 O6 109.97(11) 2_645 4_576 ?
O6 S1 Rb1 89.12(7) 4_576 . ?
O6 S1 Rb1 73.56(7) 4_576 2_645 ?
Rb1 S2 Rb1 125.476(17) . 2 ?
Rb1 S2 Rb1 82.809(17) . 4_576 ?
Rb1 S2 Rb1 146.473(18) 3_575 4_576 ?
Rb1 S2 Rb1 65.178(14) . 3_575 ?
Rb1 S2 Rb1 81.327(16) 3_575 2 ?
Rb1 S2 Rb1 112.065(18) 4_576 2 ?
O1 S2 Rb1 47.83(7) . . ?
O1 S2 Rb1 156.11(8) . 2 ?
O1 S2 Rb1 90.76(8) . 4_576 ?
O1 S2 Rb1 75.46(7) . 3_575 ?
O1 S2 O7 109.12(10) . 3_575 ?
O4 S2 Rb1 76.44(8) . 3_575 ?
O4 S2 Rb1 57.08(8) . . ?
O4 S2 Rb1 77.93(8) . 4_576 ?
O4 S2 Rb1 74.59(8) . 2 ?
O4 S2 O1 104.88(11) . . ?
O4 S2 O7 109.84(11) . 3_575 ?
O4 S2 O8 111.24(11) . 2 ?
O7 S2 Rb1 155.06(7) 3_575 4_576 ?
O7 S2 Rb1 56.63(7) 3_575 3_575 ?
O7 S2 Rb1 121.62(7) 3_575 . ?
O7 S2 Rb1 51.43(7) 3_575 2 ?
O8 S2 Rb1 91.62(8) 2 2 ?
O8 S2 Rb1 126.65(8) 2 . ?
O8 S2 Rb1 167.94(8) 2 3_575 ?
O8 S2 Rb1 45.50(7) 2 4_576 ?
O8 S2 O1 110.18(11) 2 . ?
O8 S2 O7 111.36(10) 2 3_575 ?
Rb1 O1 Rb1 73.97(4) . 3_575 ?
Ni2 O1 Rb1 120.91(7) . 3_575 ?
Ni2 O1 Rb1 110.84(7) . . ?
S2 O1 Rb1 109.00(9) . . ?
S2 O1 Rb1 80.99(8) . 3_575 ?
S2 O1 Ni2 138.52(11) . . ?
Ni1 O2 Rb1 106.56(7) . . ?
S1 O2 Rb1 94.18(8) . . ?
S1 O2 Ni1 151.11(12) . . ?
Ni2 O3 Rb1 119.40(7) 3_565 . ?
S1 O3 Rb1 93.03(9) . . ?
S1 O3 Ni2 147.57(12) . 3_565 ?
Rb1 O4 Rb1 71.16(4) . 3_575 ?
Ni2 O4 Rb1 105.29(7) 2 . ?
Ni2 O4 Rb1 117.55(7) 2 3_575 ?
S2 O4 Rb1 98.81(9) . . ?
S2 O4 Rb1 80.24(8) . 3_575 ?
S2 O4 Ni2 153.61(12) . 2 ?
Ni2 O5 Rb1 107.64(7) 2 . ?
S1 O5 Rb1 116.56(9) 2_655 . ?
S1 O5 Ni2 135.80(12) 2_655 2 ?
Ni1 O6 Rb1 100.04(6) . 4_575 ?
Ni1 O6 Ni2 119.14(7) . 1_655 ?
Ni2 O6 Rb1 107.89(6) 1_655 4_575 ?
S1 O6 Rb1 66.56(6) 4_575 4_575 ?
S1 O6 Ni1 127.24(10) 4_575 . ?
S1 O6 Ni2 113.44(9) 4_575 1_655 ?
Rb1 O7 Rb1 103.18(5) . 4_575 ?
Ni1 O7 Rb1 118.48(7) . 4_575 ?
Ni1 O7 Rb1 96.95(6) . . ?
S2 O7 Rb1 99.80(8) 3_575 . ?
S2 O7 Rb1 106.90(9) 3_575 4_575 ?
S2 O7 Ni1 125.99(11) 3_575 . ?
Ni2 O8 Rb1 101.52(6) 3_565 3_565 ?
S2 O8 Rb1 113.98(9) 2_545 3_565 ?
S2 O8 Ni2 141.59(11) 2_545 3_565 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 S1 O2 Rb1 -162.95(8) 2_645 . . . ?
Rb1 S1 O2 Ni1 -136.4(3) . . . . ?
Rb1 S1 O2 Ni1 60.7(3) 2_645 . . . ?
Rb1 S1 O3 Rb1 154.45(3) 2_645 . . . ?
Rb1 S1 O3 Ni2 -26.2(2) 2_645 . . 3_565 ?
Rb1 S1 O3 Ni2 179.4(3) . . . 3_565 ?
Rb1 S2 O1 Rb1 69.50(6) 3_575 . . . ?
Rb1 S2 O1 Rb1 -79.58(7) 4_576 . . . ?
Rb1 S2 O1 Rb1 14.11(18) 2 . . 3_575 ?
Rb1 S2 O1 Rb1 83.61(19) 2 . . . ?
Rb1 S2 O1 Rb1 -69.50(6) . . . 3_575 ?
Rb1 S2 O1 Rb1 -149.08(2) 4_576 . . 3_575 ?
Rb1 S2 O1 Ni2 83.63(16) 4_576 . . . ?
Rb1 S2 O1 Ni2 163.2(2) . . . . ?
Rb1 S2 O1 Ni2 -113.18(19) 2 . . . ?
Rb1 S2 O1 Ni2 -127.29(17) 3_575 . . . ?
Rb1 S2 O4 Rb1 158.20(3) 4_576 . . 3_575 ?
Rb1 S2 O4 Rb1 -69.00(5) 3_575 . . . ?
Rb1 S2 O4 Rb1 89.19(5) 4_576 . . . ?
Rb1 S2 O4 Rb1 -84.58(3) 2 . . 3_575 ?
Rb1 S2 O4 Rb1 69.00(5) . . . 3_575 ?
Rb1 S2 O4 Rb1 -153.59(7) 2 . . . ?
Rb1 S2 O4 Ni2 -155.9(3) . . . 2 ?
Rb1 S2 O4 Ni2 50.6(3) 2 . . 2 ?
Rb1 S2 O4 Ni2 135.1(3) 3_575 . . 2 ?
Rb1 S2 O4 Ni2 -66.7(3) 4_576 . . 2 ?
O1 S2 O4 Rb1 70.66(9) . . . 3_575 ?
O1 S2 O4 Rb1 1.65(11) . . . . ?
O1 S2 O4 Ni2 -154.2(3) . . . 2 ?
O2 S1 O3 Rb1 -36.96(10) . . . . ?
O2 S1 O3 Ni2 142.4(2) . . . 3_565 ?
O3 S1 O2 Rb1 37.48(10) . . . . ?
O3 S1 O2 Ni1 -98.9(2) . . . . ?
O4 S2 O1 Rb1 -71.37(9) . . . 3_575 ?
O4 S2 O1 Rb1 -1.87(12) . . . . ?
O4 S2 O1 Ni2 161.34(16) . . . . ?
O5 S1 O2 Rb1 160.78(9) 2_645 . . . ?
O5 S1 O2 Ni1 24.4(3) 2_645 . . . ?
O5 S1 O3 Rb1 -160.73(8) 2_645 . . . ?
O5 S1 O3 Ni2 18.7(3) 2_645 . . 3_565 ?
O6 S1 O2 Rb1 -79.76(9) 4_576 . . . ?
O6 S1 O2 Ni1 143.8(2) 4_576 . . . ?
O6 S1 O3 Rb1 77.64(10) 4_576 . . . ?
O6 S1 O3 Ni2 -103.0(2) 4_576 . . 3_565 ?
O7 S2 O1 Rb1 46.27(9) 3_575 . . 3_575 ?
O7 S2 O1 Rb1 115.76(10) 3_575 . . . ?
O7 S2 O1 Ni2 -81.03(18) 3_575 . . . ?
O7 S2 O4 Rb1 -115.49(9) 3_575 . . . ?
O7 S2 O4 Rb1 -46.48(9) 3_575 . . 3_575 ?
O7 S2 O4 Ni2 88.7(3) 3_575 . . 2 ?
O8 S2 O1 Rb1 -121.68(10) 2 . . . ?
O8 S2 O1 Rb1 168.83(8) 2 . . 3_575 ?
O8 S2 O1 Ni2 41.53(19) 2 . . . ?
O8 S2 O4 Rb1 -170.25(9) 2 . . 3_575 ?
O8 S2 O4 Rb1 120.75(9) 2 . . . ?
O8 S2 O4 Ni2 -35.1(3) 2 . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rb2co3(so4)4
_audit_block_doi                 10.25505/fiz.icsd.cc28v8m1
_database_code_depnum_ccdc_archive 'CCDC 2110623'
loop_
_audit_author_name
_audit_author_address
'Diana Nekrasova'
;UCCS
France
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co3 O16 Rb2 S4'
_chemical_formula_sum            'Co3 O16 Rb2 S4'
_chemical_formula_weight         731.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
Rb Rb -0.9393 2.9676 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3678(4)
_cell_length_b                   8.6386(3)
_cell_length_c                   9.3763(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.1660(10)
_cell_angle_gamma                90
_cell_volume                     662.57(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296.15
_cell_measurement_reflns_used    2810
_cell_measurement_theta_min      2.490
_cell_measurement_theta_max      47.320
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    11.736
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         47.320
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3475
_reflns_number_total             5064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Rb1 Rb 1.16213(3) 1.16676(3) 0.10347(3) 0.02416(6) Uani 1 1 d . . . . .
Co1 Co 0.500000 1.000000 0.000000 0.00902(6) Uani 1 2 d S . P . .
Co2 Co 0.74776(3) 1.37387(3) 0.01363(3) 0.00999(5) Uani 1 1 d . . . . .
S1 S 0.48255(5) 0.83819(4) 0.31065(5) 0.00771(7) Uani 1 1 d . . . . .
S2 S 0.88459(5) 1.06797(5) 0.24608(5) 0.00813(7) Uani 1 1 d . . . . .
O1 O 0.35221(17) 0.90909(16) 0.33224(18) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.36377(16) 0.42460(16) 0.10040(18) 0.0152(2) Uani 1 1 d . . . . .
O3 O 0.95590(16) 1.49413(18) 0.19359(19) 0.0191(3) Uani 1 1 d . . . . .
O4 O 0.87510(16) 1.18441(16) 0.12704(17) 0.0148(2) Uani 1 1 d . . . . .
O5 O 0.51181(17) 0.67700(15) 0.36682(18) 0.0148(2) Uani 1 1 d . . . . .
O6 O 0.87066(18) 1.14311(17) 0.37888(18) 0.0170(3) Uani 1 1 d . . . . .
O7 O 0.75348(15) 0.95261(15) 0.16165(17) 0.0134(2) Uani 1 1 d . . . . .
O8 O 0.43493(16) 0.83293(16) 0.13419(16) 0.0137(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rb1 S1 3.3628(5) 2_755 ?
Rb1 S2 3.6942(5) 3_775 ?
Rb1 S2 3.5587(5) . ?
Rb1 O1 3.0006(14) 1_655 ?
Rb1 O2 2.9297(14) 1_665 ?
Rb1 O3 3.0195(15) 2_745 ?
Rb1 O3 3.6328(16) 4_585 ?
Rb1 O4 2.8073(13) . ?
Rb1 O5 2.9302(14) 2_755 ?
Rb1 O6 2.9972(14) 4_585 ?
Rb1 O7 3.1279(14) 3_775 ?
Rb1 O7 3.1425(14) 2_755 ?
Co1 O5 2.0111(13) 4_575 ?
Co1 O5 2.0111(13) 2_655 ?
Co1 O7 2.1437(13) . ?
Co1 O7 2.1437(13) 3_675 ?
Co1 O8 2.1875(13) . ?
Co1 O8 2.1875(13) 3_675 ?
Co2 O1 2.0922(14) 2_655 ?
Co2 O2 2.0437(13) 3_675 ?
Co2 O3 2.1264(14) . ?
Co2 O4 1.9990(13) . ?
Co2 O6 2.0883(14) 4_585 ?
Co2 O8 2.3936(13) 3_675 ?
S1 O1 1.4656(13) . ?
S1 O2 1.4680(13) 2_655 ?
S1 O5 1.4665(13) . ?
S1 O8 1.4897(14) . ?
S2 O3 1.4614(14) 2_745 ?
S2 O4 1.4727(14) . ?
S2 O6 1.4654(15) . ?
S2 O7 1.4767(13) . ?

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
S1 Rb1 S2 146.594(13) 2_755 . ?
S1 Rb1 S2 97.447(11) 2_755 3_775 ?
S1 Rb1 O3 112.07(2) 2_755 4_585 ?
S2 Rb1 S2 114.165(9) . 3_775 ?
S2 Rb1 O3 101.33(2) . 4_585 ?
O1 Rb1 S1 88.98(3) 1_655 2_755 ?
O1 Rb1 S2 80.86(3) 1_655 . ?
O1 Rb1 S2 89.97(3) 1_655 3_775 ?
O1 Rb1 O3 107.27(4) 1_655 4_585 ?
O1 Rb1 O3 56.99(4) 1_655 2_745 ?
O1 Rb1 O7 91.82(4) 1_655 3_775 ?
O1 Rb1 O7 102.88(4) 1_655 2_755 ?
O2 Rb1 S1 25.82(3) 1_665 2_755 ?
O2 Rb1 S2 101.93(3) 1_665 3_775 ?
O2 Rb1 S2 141.13(3) 1_665 . ?
O2 Rb1 O1 114.22(4) 1_665 1_655 ?
O2 Rb1 O3 107.07(4) 1_665 4_585 ?
O2 Rb1 O3 144.84(4) 1_665 2_745 ?
O2 Rb1 O5 47.99(4) 1_665 2_755 ?
O2 Rb1 O6 86.99(4) 1_665 4_585 ?
O2 Rb1 O7 57.74(4) 1_665 2_755 ?
O2 Rb1 O7 80.15(4) 1_665 3_775 ?
O3 Rb1 S1 133.65(3) 2_745 2_755 ?
O3 Rb1 S2 23.92(3) 2_745 . ?
O3 Rb1 S2 22.99(2) 4_585 3_775 ?
O3 Rb1 S2 111.50(3) 2_745 3_775 ?
O3 Rb1 O3 107.97(3) 2_745 4_585 ?
O3 Rb1 O7 130.54(4) 2_745 3_775 ?
O3 Rb1 O7 89.47(4) 2_745 2_755 ?
O4 Rb1 S1 146.25(3) . 2_755 ?
O4 Rb1 S2 23.12(3) . . ?
O4 Rb1 S2 113.31(3) . 3_775 ?
O4 Rb1 O1 103.98(4) . 1_655 ?
O4 Rb1 O2 127.32(4) . 1_665 ?
O4 Rb1 O3 93.91(4) . 4_585 ?
O4 Rb1 O3 47.03(4) . 2_745 ?
O4 Rb1 O5 170.03(4) . 2_755 ?
O4 Rb1 O6 56.36(4) . 4_585 ?
O4 Rb1 O7 79.96(4) . 2_755 ?
O4 Rb1 O7 134.69(4) . 3_775 ?
O5 Rb1 S1 25.79(3) 2_755 2_755 ?
O5 Rb1 S2 76.60(3) 2_755 3_775 ?
O5 Rb1 S2 152.89(3) 2_755 . ?
O5 Rb1 O1 74.13(4) 2_755 1_655 ?
O5 Rb1 O3 129.78(4) 2_755 2_745 ?
O5 Rb1 O3 95.99(4) 2_755 4_585 ?
O5 Rb1 O6 126.92(4) 2_755 4_585 ?
O5 Rb1 O7 55.25(4) 2_755 3_775 ?
O5 Rb1 O7 90.86(3) 2_755 2_755 ?
O6 Rb1 S1 112.54(3) 4_585 2_755 ?
O6 Rb1 S2 79.23(3) 4_585 . ?
O6 Rb1 S2 90.23(3) 4_585 3_775 ?
O6 Rb1 O1 158.25(4) 4_585 1_655 ?
O6 Rb1 O3 103.03(4) 4_585 2_745 ?
O6 Rb1 O3 68.51(4) 4_585 4_585 ?
O6 Rb1 O7 96.82(4) 4_585 3_775 ?
O6 Rb1 O7 83.90(4) 4_585 2_755 ?
O7 Rb1 S1 66.71(2) 2_755 2_755 ?
O7 Rb1 S1 74.42(2) 3_775 2_755 ?
O7 Rb1 S2 159.01(3) 2_755 3_775 ?
O7 Rb1 S2 137.18(3) 3_775 . ?
O7 Rb1 S2 23.14(2) 3_775 3_775 ?
O7 Rb1 S2 84.58(3) 2_755 . ?
O7 Rb1 O3 149.82(3) 2_755 4_585 ?
O7 Rb1 O3 40.81(3) 3_775 4_585 ?
O7 Rb1 O7 137.84(4) 3_775 2_755 ?
Rb1 Co1 Rb1 180.0 1_455 3_775 ?
O5 Co1 Rb1 44.49(4) 2_655 1_455 ?
O5 Co1 Rb1 135.51(4) 4_575 1_455 ?
O5 Co1 Rb1 135.51(4) 2_655 3_775 ?
O5 Co1 Rb1 44.49(4) 4_575 3_775 ?
O5 Co1 O5 180.00(7) 4_575 2_655 ?
O5 Co1 O7 94.78(5) 2_655 . ?
O5 Co1 O7 94.78(5) 4_575 3_675 ?
O5 Co1 O7 85.22(5) 2_655 3_675 ?
O5 Co1 O7 85.22(5) 4_575 . ?
O5 Co1 O8 91.69(5) 2_655 . ?
O5 Co1 O8 88.32(5) 2_655 3_675 ?
O5 Co1 O8 88.31(5) 4_575 . ?
O5 Co1 O8 91.68(5) 4_575 3_675 ?
O7 Co1 Rb1 50.84(4) . 3_775 ?
O7 Co1 Rb1 129.16(4) . 1_455 ?
O7 Co1 Rb1 50.84(4) 3_675 1_455 ?
O7 Co1 Rb1 129.16(4) 3_675 3_775 ?
O7 Co1 O7 180.0 . 3_675 ?
O7 Co1 O8 90.55(5) 3_675 . ?
O7 Co1 O8 90.55(5) . 3_675 ?
O7 Co1 O8 89.45(5) 3_675 3_675 ?
O7 Co1 O8 89.45(5) . . ?
O8 Co1 Rb1 67.86(4) . 1_455 ?
O8 Co1 Rb1 112.14(4) . 3_775 ?
O8 Co1 Rb1 112.14(4) 3_675 1_455 ?
O8 Co1 Rb1 67.86(4) 3_675 3_775 ?
O8 Co1 O8 180.0 . 3_675 ?
Rb1 Co2 Rb1 109.080(6) . 2_755 ?
O1 Co2 Rb1 129.71(4) 2_655 . ?
O1 Co2 Rb1 44.02(4) 2_655 2_755 ?
O1 Co2 O3 85.80(6) 2_655 . ?
O1 Co2 O8 94.25(5) 2_655 3_675 ?
O2 Co2 Rb1 133.78(4) 3_675 . ?
O2 Co2 Rb1 76.62(4) 3_675 2_755 ?
O2 Co2 O1 87.17(6) 3_675 2_655 ?
O2 Co2 O3 92.08(6) 3_675 . ?
O2 Co2 O6 92.03(6) 3_675 4_585 ?
O2 Co2 O8 107.09(5) 3_675 3_675 ?
O3 Co2 Rb1 44.83(4) . 2_755 ?
O3 Co2 Rb1 68.19(4) . . ?
O3 Co2 O8 160.82(6) . 3_675 ?
O4 Co2 Rb1 102.89(4) . 2_755 ?
O4 Co2 Rb1 41.46(4) . . ?
O4 Co2 O1 95.94(6) . 2_655 ?
O4 Co2 O2 174.95(5) . 3_675 ?
O4 Co2 O3 84.21(6) . . ?
O4 Co2 O6 84.39(6) . 4_585 ?
O4 Co2 O8 76.69(5) . 3_675 ?
O6 Co2 Rb1 129.03(4) 4_585 2_755 ?
O6 Co2 Rb1 47.70(4) 4_585 . ?
O6 Co2 O1 172.96(6) 4_585 2_655 ?
O6 Co2 O3 87.23(6) 4_585 . ?
O6 Co2 O8 92.67(5) 4_585 3_675 ?
O8 Co2 Rb1 97.79(3) 3_675 . ?
O8 Co2 Rb1 138.27(3) 3_675 2_755 ?
Rb1 S1 Rb1 150.814(13) 2_745 1_455 ?
O1 S1 Rb1 43.33(6) . 1_455 ?
O1 S1 Rb1 160.91(6) . 2_745 ?
O1 S1 O2 111.18(8) . 2_655 ?
O1 S1 O5 111.70(8) . . ?
O1 S1 O8 110.33(8) . . ?
O2 S1 Rb1 60.37(6) 2_655 2_745 ?
O2 S1 Rb1 102.53(6) 2_655 1_455 ?
O2 S1 O8 109.05(8) 2_655 . ?
O5 S1 Rb1 146.63(6) . 1_455 ?
O5 S1 Rb1 60.39(6) . 2_745 ?
O5 S1 O2 108.59(8) . 2_655 ?
O5 S1 O8 105.80(8) . . ?
O8 S1 Rb1 88.75(6) . 2_745 ?
O8 S1 Rb1 74.18(6) . 1_455 ?
Rb1 S2 Rb1 147.012(11) 3_775 4_586 ?
Rb1 S2 Rb1 81.103(9) 3_775 2_745 ?
Rb1 S2 Rb1 65.835(9) . 3_775 ?
Rb1 S2 Rb1 82.926(10) . 4_586 ?
Rb1 S2 Rb1 111.548(11) 4_586 2_745 ?
Rb1 S2 Rb1 126.044(12) . 2_745 ?
O3 S2 Rb1 56.89(6) 2_745 . ?
O3 S2 Rb1 76.15(7) 2_745 3_775 ?
O3 S2 Rb1 75.07(6) 2_745 2_745 ?
O3 S2 Rb1 78.05(7) 2_745 4_586 ?
O3 S2 O4 105.32(8) 2_745 . ?
O3 S2 O6 111.23(9) 2_745 . ?
O3 S2 O7 109.84(9) 2_745 . ?
O4 S2 Rb1 76.42(6) . 3_775 ?
O4 S2 Rb1 91.08(6) . 4_586 ?
O4 S2 Rb1 156.60(6) . 2_745 ?
O4 S2 Rb1 48.45(5) . . ?
O4 S2 O7 109.12(8) . . ?
O6 S2 Rb1 126.65(6) . . ?
O6 S2 Rb1 167.41(6) . 3_775 ?
O6 S2 Rb1 45.33(6) . 4_586 ?
O6 S2 Rb1 90.82(6) . 2_745 ?
O6 S2 O4 110.12(9) . . ?
O6 S2 O7 111.05(8) . . ?
O7 S2 Rb1 154.55(6) . 4_586 ?
O7 S2 Rb1 121.97(6) . . ?
O7 S2 Rb1 51.31(6) . 2_745 ?
O7 S2 Rb1 56.36(6) . 3_775 ?
Co2 O1 Rb1 106.99(5) 2_645 1_455 ?
S1 O1 Rb1 117.09(7) . 1_455 ?
S1 O1 Co2 135.90(9) . 2_645 ?
Co2 O2 Rb1 119.02(5) 3_675 1_445 ?
S1 O2 Rb1 93.80(6) 2_645 1_445 ?
S1 O2 Co2 147.15(9) 2_645 3_675 ?
Rb1 O3 Rb1 72.04(3) 2_755 4_586 ?
Co2 O3 Rb1 105.40(5) . 2_755 ?
Co2 O3 Rb1 117.51(6) . 4_586 ?
S2 O3 Rb1 99.20(7) 2_755 2_755 ?
S2 O3 Rb1 80.86(6) 2_755 4_586 ?
S2 O3 Co2 152.82(10) 2_755 . ?
Co2 O4 Rb1 110.41(5) . . ?
S2 O4 Rb1 108.43(7) . . ?
S2 O4 Co2 139.67(9) . . ?
Co1 O5 Rb1 106.75(5) 2_645 2_745 ?
S1 O5 Rb1 93.82(6) . 2_745 ?
S1 O5 Co1 152.58(10) . 2_645 ?
Co2 O6 Rb1 101.27(5) 4_586 4_586 ?
S2 O6 Rb1 114.32(7) . 4_586 ?
S2 O6 Co2 141.87(9) . 4_586 ?
Rb1 O7 Rb1 102.90(4) 3_775 2_745 ?
Co1 O7 Rb1 117.34(5) . 2_745 ?
Co1 O7 Rb1 97.06(5) . 3_775 ?
S2 O7 Rb1 107.17(7) . 2_745 ?
S2 O7 Rb1 100.50(6) . 3_775 ?
S2 O7 Co1 126.54(8) . . ?
Co1 O8 Co2 118.71(6) . 3_675 ?
S1 O8 Co1 127.02(8) . . ?
S1 O8 Co2 114.11(7) . 3_675 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 S1 O1 Rb1 145.81(13) 2_745 . . 1_455 ?
Rb1 S1 O1 Co2 -36.0(3) 2_745 . . 2_645 ?
Rb1 S1 O1 Co2 178.18(18) 1_455 . . 2_645 ?
Rb1 S1 O5 Rb1 164.32(7) 1_455 . . 2_745 ?
Rb1 S1 O5 Co1 -56.6(3) 1_455 . . 2_645 ?
Rb1 S1 O5 Co1 139.1(2) 2_745 . . 2_645 ?
Rb1 S1 O8 Co1 -84.29(9) 2_745 . . . ?
Rb1 S1 O8 Co1 71.75(8) 1_455 . . . ?
Rb1 S1 O8 Co2 -103.62(7) 1_455 . . 3_675 ?
Rb1 S1 O8 Co2 100.34(6) 2_745 . . 3_675 ?
Rb1 S2 O4 Rb1 -86.08(14) 2_745 . . . ?
Rb1 S2 O4 Rb1 79.55(5) 4_586 . . . ?
Rb1 S2 O4 Rb1 -69.59(5) 3_775 . . . ?
Rb1 S2 O4 Co2 -163.88(18) . . . . ?
Rb1 S2 O4 Co2 -84.32(13) 4_586 . . . ?
Rb1 S2 O4 Co2 110.04(16) 2_745 . . . ?
Rb1 S2 O4 Co2 126.53(14) 3_775 . . . ?
Rb1 S2 O6 Rb1 -17.93(11) . . . 4_586 ?
Rb1 S2 O6 Rb1 170.0(2) 3_775 . . 4_586 ?
Rb1 S2 O6 Rb1 120.15(6) 2_745 . . 4_586 ?
Rb1 S2 O6 Co2 -175.36(10) . . . 4_586 ?
Rb1 S2 O6 Co2 12.5(4) 3_775 . . 4_586 ?
Rb1 S2 O6 Co2 -157.4(2) 4_586 . . 4_586 ?
Rb1 S2 O6 Co2 -37.27(15) 2_745 . . 4_586 ?
Rb1 S2 O7 Rb1 5.73(7) . . . 3_775 ?
Rb1 S2 O7 Rb1 -107.15(6) 2_745 . . 3_775 ?
Rb1 S2 O7 Rb1 -161.15(9) 4_586 . . 3_775 ?
Rb1 S2 O7 Rb1 112.88(5) . . . 2_745 ?
Rb1 S2 O7 Rb1 -54.01(15) 4_586 . . 2_745 ?
Rb1 S2 O7 Rb1 107.15(6) 3_775 . . 2_745 ?
Rb1 S2 O7 Co1 -101.30(9) . . . . ?
Rb1 S2 O7 Co1 91.81(15) 4_586 . . . ?
Rb1 S2 O7 Co1 -107.03(11) 3_775 . . . ?
Rb1 S2 O7 Co1 145.82(13) 2_745 . . . ?
O1 S1 O5 Rb1 -160.69(7) . . . 2_745 ?
O1 S1 O5 Co1 -21.6(2) . . . 2_645 ?
O1 S1 O8 Co1 96.05(10) . . . . ?
O1 S1 O8 Co2 -79.31(9) . . . 3_675 ?
O2 S1 O1 Rb1 85.88(10) 2_655 . . 1_455 ?
O2 S1 O1 Co2 -95.94(13) 2_655 . . 2_645 ?
O2 S1 O5 Rb1 -37.72(8) 2_655 . . 2_745 ?
O2 S1 O5 Co1 101.4(2) 2_655 . . 2_645 ?
O2 S1 O8 Co1 -26.34(12) 2_655 . . . ?
O2 S1 O8 Co2 158.29(7) 2_655 . . 3_675 ?
O3 S2 O4 Rb1 1.65(10) 2_745 . . . ?
O3 S2 O4 Co2 -162.23(13) 2_745 . . . ?
O3 S2 O6 Rb1 45.87(10) 2_745 . . 4_586 ?
O3 S2 O6 Co2 -111.56(15) 2_745 . . 4_586 ?
O3 S2 O7 Rb1 -56.92(8) 2_745 . . 3_775 ?
O3 S2 O7 Rb1 50.23(9) 2_745 . . 2_745 ?
O3 S2 O7 Co1 -163.95(9) 2_745 . . . ?
O4 S2 O6 Rb1 -70.50(9) . . . 4_586 ?
O4 S2 O6 Co2 132.08(14) . . . 4_586 ?
O4 S2 O7 Rb1 58.06(8) . . . 3_775 ?
O4 S2 O7 Rb1 165.21(6) . . . 2_745 ?
O4 S2 O7 Co1 -48.98(12) . . . . ?
O5 S1 O1 Rb1 -152.64(8) . . . 1_455 ?
O5 S1 O1 Co2 25.54(16) . . . 2_645 ?
O5 S1 O8 Co1 -142.97(9) . . . . ?
O5 S1 O8 Co2 41.66(9) . . . 3_675 ?
O6 S2 O4 Rb1 121.66(8) . . . . ?
O6 S2 O4 Co2 -42.22(16) . . . . ?
O6 S2 O7 Rb1 -73.23(9) . . . 2_745 ?
O6 S2 O7 Rb1 179.62(7) . . . 3_775 ?
O6 S2 O7 Co1 72.59(12) . . . . ?
O7 S2 O4 Rb1 -116.21(7) . . . . ?
O7 S2 O4 Co2 79.91(15) . . . . ?
O7 S2 O6 Rb1 168.52(7) . . . 4_586 ?
O7 S2 O6 Co2 11.10(18) . . . 4_586 ?
O8 S1 O1 Rb1 -35.25(10) . . . 1_455 ?
O8 S1 O1 Co2 142.93(11) . . . 2_645 ?
O8 S1 O5 Rb1 79.23(7) . . . 2_745 ?
O8 S1 O5 Co1 -141.6(2) . . . 2_645 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21n_csni_new
_audit_block_doi                 10.25505/fiz.icsd.cc28v8l0
_database_code_depnum_ccdc_archive 'CCDC 2110622'
loop_
_audit_author_name
_audit_author_address
'Diana Nekrasova'
;UCCS
France
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs2 Ni3 O16 S4'
_chemical_formula_sum            'Cs2 Ni3 O16 S4'
_chemical_formula_weight         826.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.399(2)
_cell_length_b                   18.340(7)
_cell_length_c                   7.596(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.581(8)
_cell_angle_gamma                90
_cell_volume                     727.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296.15
_cell_measurement_reflns_used    7842
_cell_measurement_theta_min      2.985
_cell_measurement_theta_max      26.492
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    9.429
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8039
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.492
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1137
_reflns_number_total             1498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.0241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.20138(12) 0.78636(3) 0.35954(8) 0.0364(2) Uani 1 1 d . . . . .
Ni1 Ni 0.000000 1.000000 0.000000 0.0139(3) Uani 1 2 d S . P . .
Ni2 Ni -0.10741(18) 0.51543(5) 0.17902(12) 0.0127(3) Uani 1 1 d . . . . .
S1 S 0.0386(4) 0.59581(9) 0.5735(2) 0.0131(4) Uani 1 1 d . . . . .
S2 S -0.1194(4) 0.90036(9) 0.6318(2) 0.0125(4) Uani 1 1 d . . . . .
O1 O 0.0912(9) 0.9239(3) 0.5506(6) 0.0155(11) Uani 1 1 d . . . . .
O2 O -0.1826(11) 0.8245(3) 0.5931(7) 0.0240(13) Uani 1 1 d . . . . .
O3 O 0.0819(10) 0.6691(3) 0.6415(7) 0.0194(12) Uani 1 1 d . . . . .
O4 O 0.2714(9) 0.5492(3) 0.6487(6) 0.0149(11) Uani 1 1 d . . . . .
O5 O 0.3380(9) 0.9426(3) 0.1493(6) 0.0151(11) Uani 1 1 d . . . . .
O6 O -0.3526(9) 0.9454(3) 0.5413(6) 0.0143(11) Uani 1 1 d . . . . .
O7 O -0.0299(10) 0.5950(3) 0.3769(6) 0.0174(11) Uani 1 1 d . . . . .
O8 O -0.0547(10) 0.9151(3) 0.8281(7) 0.0182(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 3.834(2) 4_675 ?
Cs1 S1 4.043(2) . ?
Cs1 S2 3.667(2) . ?
Cs1 O1 3.043(5) . ?
Cs1 O2 3.128(5) . ?
Cs1 O2 3.043(5) 4_675 ?
Cs1 O2 3.424(6) 1_655 ?
Cs1 O3 3.436(6) 4_575 ?
Cs1 O3 3.057(5) 4_675 ?
Cs1 O3 3.212(5) . ?
Cs1 O5 3.449(5) . ?
Cs1 O7 3.739(5) . ?
Ni1 O4 2.077(5) 4_575 ?
Ni1 O4 2.077(5) 2 ?
Ni1 O5 2.164(5) 3_575 ?
Ni1 O5 2.164(5) . ?
Ni1 O8 2.006(5) 3_576 ?
Ni1 O8 2.006(5) 1_554 ?
Ni2 S1 2.736(2) 3_566 ?
Ni2 O1 2.009(5) 4_575 ?
Ni2 O4 2.117(5) 3_566 ?
Ni2 O5 2.155(5) 2_545 ?
Ni2 O6 2.056(5) 4_675 ?
Ni2 O6 2.077(5) 2_445 ?
Ni2 O7 2.061(5) . ?
S1 O3 1.438(5) . ?
S1 O4 1.509(5) . ?
S1 O5 1.521(5) 4_576 ?
S1 O7 1.445(5) . ?
S2 O1 1.487(5) . ?
S2 O2 1.445(5) . ?
S2 O6 1.518(5) . ?
S2 O8 1.468(5) . ?

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
S1 Cs1 S1 153.81(4) 4_675 . ?
S2 Cs1 S1 110.94(5) . 4_675 ?
S2 Cs1 S1 94.87(5) . . ?
S2 Cs1 O7 107.82(8) . . ?
O1 Cs1 S1 115.88(10) . . ?
O1 Cs1 S1 88.90(10) . 4_675 ?
O1 Cs1 S2 23.31(10) . . ?
O1 Cs1 O2 82.22(13) . 1_655 ?
O1 Cs1 O2 46.15(13) . . ?
O1 Cs1 O2 165.65(13) . 4_675 ?
O1 Cs1 O3 75.50(13) . 4_575 ?
O1 Cs1 O3 106.01(13) . 4_675 ?
O1 Cs1 O3 98.09(13) . . ?
O1 Cs1 O5 67.82(12) . . ?
O1 Cs1 O7 130.87(12) . . ?
O2 Cs1 S1 78.05(10) 4_675 4_675 ?
O2 Cs1 S1 73.92(9) . . ?
O2 Cs1 S1 77.99(10) 4_675 . ?
O2 Cs1 S1 132.27(10) . 4_675 ?
O2 Cs1 S1 104.43(9) 1_655 . ?
O2 Cs1 S1 68.94(9) 1_655 4_675 ?
O2 Cs1 S2 97.26(9) 1_655 . ?
O2 Cs1 S2 22.84(9) . . ?
O2 Cs1 S2 164.03(11) 4_675 . ?
O2 Cs1 O2 98.35(16) 4_675 1_655 ?
O2 Cs1 O2 143.44(15) 4_675 . ?
O2 Cs1 O2 110.88(15) . 1_655 ?
O2 Cs1 O3 96.07(13) 4_675 . ?
O2 Cs1 O3 61.10(13) . 4_575 ?
O2 Cs1 O3 100.16(14) 4_675 4_575 ?
O2 Cs1 O3 154.39(12) 1_655 4_575 ?
O2 Cs1 O3 59.91(13) . . ?
O2 Cs1 O3 62.55(14) 4_675 4_675 ?
O2 Cs1 O5 109.06(12) . . ?
O2 Cs1 O5 98.23(12) 4_675 . ?
O2 Cs1 O5 77.13(12) 1_655 . ?
O2 Cs1 O7 61.50(12) 4_675 . ?
O2 Cs1 O7 85.12(12) . . ?
O2 Cs1 O7 117.57(12) 1_655 . ?
O3 Cs1 S1 20.36(10) 4_675 4_675 ?
O3 Cs1 S1 18.75(9) . . ?
O3 Cs1 S1 133.82(10) 4_675 . ?
O3 Cs1 S1 163.48(10) . 4_675 ?
O3 Cs1 S1 97.83(9) 4_575 4_675 ?
O3 Cs1 S1 96.63(9) 4_575 . ?
O3 Cs1 S2 129.09(10) 4_675 . ?
O3 Cs1 S2 66.17(9) 4_575 . ?
O3 Cs1 S2 78.65(10) . . ?
O3 Cs1 O2 97.07(13) . 1_655 ?
O3 Cs1 O2 151.57(13) 4_675 . ?
O3 Cs1 O2 61.88(13) 4_675 1_655 ?
O3 Cs1 O3 112.38(15) 4_675 4_575 ?
O3 Cs1 O3 98.40(15) . 4_575 ?
O3 Cs1 O3 144.59(15) 4_675 . ?
O3 Cs1 O5 43.62(12) 4_675 . ?
O3 Cs1 O5 82.83(12) 4_575 . ?
O3 Cs1 O5 165.20(12) . . ?
O3 Cs1 O7 39.04(11) . . ?
O3 Cs1 O7 123.08(12) 4_675 . ?
O3 Cs1 O7 86.96(12) 4_575 . ?
O5 Cs1 S1 23.35(8) . 4_675 ?
O5 Cs1 S1 176.04(8) . . ?
O5 Cs1 S2 88.51(9) . . ?
O5 Cs1 O7 155.29(11) . . ?
O7 Cs1 S1 139.43(8) . 4_675 ?
O7 Cs1 S1 20.94(8) . . ?
O4 Ni1 O4 180.0 2 4_575 ?
O4 Ni1 O5 92.41(18) 2 3_575 ?
O4 Ni1 O5 87.59(18) 4_575 3_575 ?
O4 Ni1 O5 92.41(18) 4_575 . ?
O4 Ni1 O5 87.59(18) 2 . ?
O5 Ni1 O5 180.0 . 3_575 ?
O8 Ni1 O4 89.6(2) 1_554 2 ?
O8 Ni1 O4 89.6(2) 3_576 4_575 ?
O8 Ni1 O4 90.4(2) 1_554 4_575 ?
O8 Ni1 O4 90.4(2) 3_576 2 ?
O8 Ni1 O5 85.98(19) 1_554 . ?
O8 Ni1 O5 94.02(19) 3_576 . ?
O8 Ni1 O5 85.98(19) 3_576 3_575 ?
O8 Ni1 O5 94.02(19) 1_554 3_575 ?
O8 Ni1 O8 180.00(18) 3_576 1_554 ?
S1 Ni2 Cs1 168.27(5) 3_566 4_575 ?
O1 Ni2 Cs1 38.44(14) 4_575 4_575 ?
O1 Ni2 S1 134.41(15) 4_575 3_566 ?
O1 Ni2 O4 101.32(19) 4_575 3_566 ?
O1 Ni2 O5 167.8(2) 4_575 2_545 ?
O1 Ni2 O6 97.1(2) 4_575 4_675 ?
O1 Ni2 O6 92.5(2) 4_575 2_445 ?
O1 Ni2 O7 87.3(2) 4_575 . ?
O4 Ni2 Cs1 137.33(13) 3_566 4_575 ?
O4 Ni2 S1 33.23(13) 3_566 3_566 ?
O4 Ni2 O5 66.59(18) 3_566 2_545 ?
O5 Ni2 Cs1 152.26(13) 2_545 4_575 ?
O5 Ni2 S1 33.67(13) 2_545 3_566 ?
O6 Ni2 Cs1 61.28(14) 4_675 4_575 ?
O6 Ni2 Cs1 96.04(14) 2_445 4_575 ?
O6 Ni2 S1 128.14(15) 4_675 3_566 ?
O6 Ni2 S1 93.51(14) 2_445 3_566 ?
O6 Ni2 O4 161.32(19) 4_675 3_566 ?
O6 Ni2 O4 100.21(19) 2_445 3_566 ?
O6 Ni2 O5 91.25(19) 2_445 2_545 ?
O6 Ni2 O5 95.06(19) 4_675 2_545 ?
O6 Ni2 O6 75.7(2) 4_675 2_445 ?
O6 Ni2 O7 94.86(19) 4_675 . ?
O7 Ni2 Cs1 77.95(14) . 4_575 ?
O7 Ni2 S1 93.40(14) . 3_566 ?
O7 Ni2 O4 89.14(19) . 3_566 ?
O7 Ni2 O5 90.88(19) . 2_545 ?
O7 Ni2 O6 170.48(19) . 2_445 ?
Cs1 S1 Cs1 85.58(4) 4_576 . ?
Ni2 S1 Cs1 156.24(7) 3_566 . ?
Ni2 S1 Cs1 91.86(6) 3_566 4_576 ?
O3 S1 Cs1 45.9(2) . . ?
O3 S1 Cs1 47.7(2) . 4_576 ?
O3 S1 Ni2 118.0(2) . 3_566 ?
O3 S1 O4 110.5(3) . . ?
O3 S1 O5 111.3(3) . 4_576 ?
O3 S1 O7 110.9(3) . . ?
O4 S1 Cs1 125.0(2) . 4_576 ?
O4 S1 Cs1 113.4(2) . . ?
O4 S1 Ni2 50.26(19) . 3_566 ?
O4 S1 O5 101.4(3) . 4_576 ?
O5 S1 Cs1 63.99(19) 4_576 4_576 ?
O5 S1 Cs1 143.1(2) 4_576 . ?
O5 S1 Ni2 51.76(19) 4_576 3_566 ?
O7 S1 Cs1 67.58(19) . . ?
O7 S1 Cs1 123.9(2) . 4_576 ?
O7 S1 Ni2 131.1(2) . 3_566 ?
O7 S1 O4 110.9(3) . . ?
O7 S1 O5 111.4(3) . 4_576 ?
Cs1 S2 Cs1 87.51(4) . 4_576 ?
O1 S2 Cs1 54.06(19) . . ?
O1 S2 Cs1 135.3(2) . 4_576 ?
O1 S2 O6 106.7(3) . . ?
O2 S2 Cs1 57.1(2) . . ?
O2 S2 Cs1 37.4(2) . 4_576 ?
O2 S2 O1 111.2(3) . . ?
O2 S2 O6 107.8(3) . . ?
O2 S2 O8 111.5(3) . . ?
O6 S2 Cs1 120.7(2) . . ?
O6 S2 Cs1 113.1(2) . 4_576 ?
O8 S2 Cs1 75.1(2) . 4_576 ?
O8 S2 Cs1 130.7(2) . . ?
O8 S2 O1 110.9(3) . . ?
O8 S2 O6 108.5(3) . . ?
Ni2 O1 Cs1 117.3(2) 4_676 . ?
S2 O1 Cs1 102.6(2) . . ?
S2 O1 Ni2 124.7(3) . 4_676 ?
Cs1 O2 Cs1 82.68(13) 4_576 1_455 ?
Cs1 O2 Cs1 110.88(15) . 1_455 ?
Cs1 O2 Cs1 120.31(16) 4_576 . ?
S2 O2 Cs1 125.8(3) . 4_576 ?
S2 O2 Cs1 116.8(3) . 1_455 ?
S2 O2 Cs1 100.0(3) . . ?
Cs1 O3 Cs1 117.23(16) 4_576 . ?
Cs1 O3 Cs1 112.38(15) 4_576 4_676 ?
Cs1 O3 Cs1 80.10(12) . 4_676 ?
S1 O3 Cs1 115.4(3) . . ?
S1 O3 Cs1 111.9(3) . 4_576 ?
S1 O3 Cs1 116.5(3) . 4_676 ?
Ni1 O4 Ni2 119.4(2) 2_545 3_566 ?
S1 O4 Ni1 126.3(3) . 2_545 ?
S1 O4 Ni2 96.5(2) . 3_566 ?
Ni1 O5 Cs1 113.35(18) . . ?
Ni2 O5 Cs1 115.16(18) 2 . ?
Ni2 O5 Ni1 111.5(2) 2 . ?
S1 O5 Cs1 92.7(2) 4_675 . ?
S1 O5 Ni1 127.9(3) 4_675 . ?
S1 O5 Ni2 94.6(2) 4_675 2 ?
Ni2 O6 Ni2 104.3(2) 4_576 2_455 ?
S2 O6 Ni2 123.0(3) . 4_576 ?
S2 O6 Ni2 127.4(3) . 2_455 ?
Ni2 O7 Cs1 130.34(18) . . ?
S1 O7 Cs1 91.5(2) . . ?
S1 O7 Ni2 135.5(3) . . ?
S2 O8 Ni1 139.7(3) . 1_556 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 S1 O3 Cs1 137.4(4) . . . 4_576 ?
Cs1 S1 O3 Cs1 131.2(3) 4_576 . . 4_676 ?
Cs1 S1 O3 Cs1 -137.4(4) 4_576 . . . ?
Cs1 S1 O3 Cs1 -91.3(3) . . . 4_676 ?
Cs1 S1 O4 Ni1 -167.82(18) 4_576 . . 2_545 ?
Cs1 S1 O4 Ni1 -66.2(4) . . . 2_545 ?
Cs1 S1 O4 Ni2 159.53(10) . . . 3_566 ?
Cs1 S1 O4 Ni2 57.9(3) 4_576 . . 3_566 ?
Cs1 S1 O7 Cs1 67.8(2) 4_576 . . . ?
Cs1 S1 O7 Ni2 161.8(5) . . . . ?
Cs1 S1 O7 Ni2 -130.4(4) 4_576 . . . ?
Cs1 S2 O1 Cs1 36.1(3) 4_576 . . . ?
Cs1 S2 O1 Ni2 -136.7(4) . . . 4_676 ?
Cs1 S2 O1 Ni2 -100.6(3) 4_576 . . 4_676 ?
Cs1 S2 O2 Cs1 -119.7(3) . . . 1_455 ?
Cs1 S2 O2 Cs1 139.5(4) . . . 4_576 ?
Cs1 S2 O2 Cs1 -139.5(4) 4_576 . . . ?
Cs1 S2 O2 Cs1 100.9(4) 4_576 . . 1_455 ?
Cs1 S2 O6 Ni2 160.41(19) . . . 4_576 ?
Cs1 S2 O6 Ni2 -150.9(2) 4_576 . . 2_455 ?
Cs1 S2 O6 Ni2 59.0(3) 4_576 . . 4_576 ?
Cs1 S2 O6 Ni2 -49.5(4) . . . 2_455 ?
Cs1 S2 O8 Ni1 -159.1(5) 4_576 . . 1_556 ?
Cs1 S2 O8 Ni1 127.6(4) . . . 1_556 ?
Ni2 S1 O3 Cs1 -64.3(3) 3_566 . . 4_576 ?
Ni2 S1 O3 Cs1 158.22(13) 3_566 . . . ?
Ni2 S1 O3 Cs1 66.9(3) 3_566 . . 4_676 ?
Ni2 S1 O4 Ni1 134.3(4) 3_566 . . 2_545 ?
Ni2 S1 O7 Cs1 -162.57(15) 3_566 . . . ?
Ni2 S1 O7 Ni2 -0.8(6) 3_566 . . . ?
O1 S2 O2 Cs1 -1.1(3) . . . . ?
O1 S2 O2 Cs1 -120.8(3) . . . 1_455 ?
O1 S2 O2 Cs1 138.4(3) . . . 4_576 ?
O1 S2 O6 Ni2 8.2(4) . . . 2_455 ?
O1 S2 O6 Ni2 -141.9(3) . . . 4_576 ?
O1 S2 O8 Ni1 67.7(6) . . . 1_556 ?
O2 S2 O1 Cs1 1.1(3) . . . . ?
O2 S2 O1 Ni2 -135.5(4) . . . 4_676 ?
O2 S2 O6 Ni2 98.6(4) . . . 4_576 ?
O2 S2 O6 Ni2 -111.3(4) . . . 2_455 ?
O2 S2 O8 Ni1 -167.8(5) . . . 1_556 ?
O3 S1 O4 Ni1 -115.8(4) . . . 2_545 ?
O3 S1 O4 Ni2 109.9(3) . . . 3_566 ?
O3 S1 O7 Cs1 15.5(3) . . . . ?
O3 S1 O7 Ni2 177.3(4) . . . . ?
O4 S1 O3 Cs1 103.3(3) . . . . ?
O4 S1 O3 Cs1 -119.3(3) . . . 4_576 ?
O4 S1 O3 Cs1 11.9(4) . . . 4_676 ?
O4 S1 O7 Cs1 -107.6(2) . . . . ?
O4 S1 O7 Ni2 54.2(5) . . . . ?
O5 S1 O3 Cs1 123.9(3) 4_576 . . 4_676 ?
O5 S1 O3 Cs1 -7.4(4) 4_576 . . 4_576 ?
O5 S1 O3 Cs1 -144.8(3) 4_576 . . . ?
O5 S1 O4 Ni1 126.0(3) 4_576 . . 2_545 ?
O5 S1 O4 Ni2 -8.2(3) 4_576 . . 3_566 ?
O5 S1 O7 Cs1 140.1(2) 4_576 . . . ?
O5 S1 O7 Ni2 -58.1(5) 4_576 . . . ?
O6 S2 O1 Cs1 -116.1(2) . . . . ?
O6 S2 O1 Ni2 107.2(4) . . . 4_676 ?
O6 S2 O2 Cs1 -105.0(4) . . . 4_576 ?
O6 S2 O2 Cs1 -4.1(4) . . . 1_455 ?
O6 S2 O2 Cs1 115.5(2) . . . . ?
O6 S2 O8 Ni1 -49.2(6) . . . 1_556 ?
O7 S1 O3 Cs1 117.3(3) . . . 4_576 ?
O7 S1 O3 Cs1 -111.5(3) . . . 4_676 ?
O7 S1 O3 Cs1 -20.1(4) . . . . ?
O7 S1 O4 Ni1 7.6(5) . . . 2_545 ?
O7 S1 O4 Ni2 -126.7(3) . . . 3_566 ?
O8 S2 O1 Cs1 125.8(2) . . . . ?
O8 S2 O1 Ni2 -10.8(4) . . . 4_676 ?
O8 S2 O2 Cs1 14.0(5) . . . 4_576 ?
O8 S2 O2 Cs1 114.9(3) . . . 1_455 ?
O8 S2 O2 Cs1 -125.4(3) . . . . ?
O8 S2 O6 Ni2 -22.3(4) . . . 4_576 ?
O8 S2 O6 Ni2 127.8(4) . . . 2_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
