# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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. 
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data_0827-62_auto
_database_code_depnum_ccdc_archive 'CCDC 2408227'
loop_
_audit_author_name
_audit_author_address
'Wenhao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Co5 H2 F O14 Rb Se4'
_chemical_formula_weight         940.98

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.4834(4)
_cell_length_b                   13.2771(5)
_cell_length_c                   7.9064(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.419(6)
_cell_angle_gamma                90
_cell_volume                     726.19(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6011
_cell_measurement_theta_min      2.7790
_cell_measurement_theta_max      30.7170

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.303
_exptl_crystal_F_000             862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    19.030
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            8464
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.787
_diffrn_reflns_theta_max         30.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1974
_reflns_number_gt                1710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+0.0789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1974
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.00564(6) 0.750000 -0.03674(5) 0.00379(9) Uani 1 2 d S T P . .
Se3 Se -0.29204(4) 0.44660(2) 0.23133(4) 0.00421(8) Uani 1 1 d . . . . .
Rb1 Rb -0.47208(6) 0.750000 0.11336(6) 0.01022(10) Uani 1 2 d S T P . .
Se2 Se 0.43351(6) 0.750000 0.53010(6) 0.00467(10) Uani 1 2 d S T P . .
Co3 Co 0.81772(6) 0.87353(3) 0.56954(5) 0.00446(10) Uani 1 1 d . . . . .
Co1 Co 1.000000 1.000000 1.000000 0.00492(12) Uani 1 2 d S . P . .
Co2 Co 0.03285(6) 0.63112(3) 0.33102(6) 0.00443(9) Uani 1 1 d . . . . .
F1 F -0.1347(4) 0.750000 0.3962(3) 0.0060(5) Uani 1 2 d S T P . .
O4 O 0.8325(3) 1.00300(14) 0.7171(3) 0.0055(4) Uani 1 1 d D . . . .
O1 O -0.0814(3) 0.65071(15) 0.0462(3) 0.0065(4) Uani 1 1 d . . . . .
O5 O 0.2152(4) 0.750000 0.3464(4) 0.0052(6) Uani 1 2 d S T P . .
O6 O -0.2234(3) 0.56489(14) 0.3080(3) 0.0060(4) Uani 1 1 d . . . . .
O8 O -0.1115(3) 0.37704(14) 0.3866(3) 0.0062(4) Uani 1 1 d . . . . .
O3 O 0.5289(3) 0.85132(15) 0.4673(3) 0.0082(4) Uani 1 1 d . . . . .
O2 O -0.1577(4) 0.750000 -0.2563(4) 0.0059(6) Uani 1 2 d S T P . .
O7 O -0.2413(3) 0.43758(15) 0.0432(3) 0.0072(4) Uani 1 1 d . . . . .
H4 H 0.719(2) 1.024(3) 0.698(5) 0.020(10) Uiso 1 1 d 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
Se1 O2 1.700(3) . ?
Se1 O1 1.7081(19) . ?
Se1 O1 1.7081(19) 4_575 ?
Se1 Rb1 3.6258(6) 1_655 ?
Se3 O7 1.6737(19) . ?
Se3 O6 1.691(2) . ?
Se3 O8 1.709(2) . ?
Se3 Rb1 3.6996(5) 3_465 ?
Rb1 F1 2.659(3) . ?
Rb1 O3 3.103(2) 1_455 ?
Rb1 O3 3.103(2) 4_475 ?
Rb1 O6 3.113(2) . ?
Rb1 O6 3.113(2) 4_575 ?
Rb1 O7 3.211(2) 3_465 ?
Rb1 O7 3.211(2) 2_455 ?
Rb1 O1 3.428(2) . ?
Rb1 O1 3.428(2) 4_575 ?
Rb1 O5 3.487(3) 1_455 ?
Rb1 Se2 3.6237(6) 1_455 ?
Se2 O3 1.684(2) . ?
Se2 O3 1.6839(19) 4_575 ?
Se2 O5 1.723(3) . ?
Co3 O3 2.020(2) . ?
Co3 O4 2.0566(19) . ?
Co3 O8 2.091(2) 2_656 ?
Co3 O2 2.1042(18) 1_656 ?
Co3 O6 2.134(2) 4_675 ?
Co3 F1 2.2512(16) 1_655 ?
Co3 Co2 2.9100(5) 4_675 ?
Co1 O4 2.107(2) 3_777 ?
Co1 O4 2.107(2) . ?
Co1 O7 2.1296(19) 4_676 ?
Co1 O7 2.130(2) 2_656 ?
Co1 O1 2.163(2) 2_656 ?
Co1 O1 2.163(2) 4_676 ?
Co2 O6 2.054(2) . ?
Co2 O5 2.0596(19) . ?
Co2 O8 2.083(2) 3_566 ?
Co2 O4 2.0849(19) 2_646 ?
Co2 O1 2.098(2) . ?
Co2 F1 2.1957(16) . ?
O4 H4 0.8500(11) . ?

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
O2 Se1 O1 99.26(10) . . ?
O2 Se1 O1 99.26(10) . 4_575 ?
O1 Se1 O1 101.03(13) . 4_575 ?
O2 Se1 Rb1 126.88(9) . 1_655 ?
O1 Se1 Rb1 113.30(8) . 1_655 ?
O1 Se1 Rb1 113.30(8) 4_575 1_655 ?
O7 Se3 O6 104.13(10) . . ?
O7 Se3 O8 102.39(10) . . ?
O6 Se3 O8 101.27(10) . . ?
O7 Se3 Rb1 60.08(7) . 3_465 ?
O6 Se3 Rb1 156.01(7) . 3_465 ?
O8 Se3 Rb1 99.92(7) . 3_465 ?
F1 Rb1 O3 64.32(6) . 1_455 ?
F1 Rb1 O3 64.32(6) . 4_475 ?
O3 Rb1 O3 51.39(7) 1_455 4_475 ?
F1 Rb1 O6 52.21(4) . . ?
O3 Rb1 O6 95.80(5) 1_455 . ?
O3 Rb1 O6 54.29(5) 4_475 . ?
F1 Rb1 O6 52.21(4) . 4_575 ?
O3 Rb1 O6 54.29(5) 1_455 4_575 ?
O3 Rb1 O6 95.80(5) 4_475 4_575 ?
O6 Rb1 O6 104.30(8) . 4_575 ?
F1 Rb1 O7 127.21(4) . 3_465 ?
O3 Rb1 O7 117.10(5) 1_455 3_465 ?
O3 Rb1 O7 77.46(5) 4_475 3_465 ?
O6 Rb1 O7 76.33(5) . 3_465 ?
O6 Rb1 O7 171.34(5) 4_575 3_465 ?
F1 Rb1 O7 127.21(4) . 2_455 ?
O3 Rb1 O7 77.46(5) 1_455 2_455 ?
O3 Rb1 O7 117.10(5) 4_475 2_455 ?
O6 Rb1 O7 171.34(5) . 2_455 ?
O6 Rb1 O7 76.33(5) 4_575 2_455 ?
O7 Rb1 O7 101.72(8) 3_465 2_455 ?
F1 Rb1 O1 62.47(6) . . ?
O3 Rb1 O1 126.71(6) 1_455 . ?
O3 Rb1 O1 105.32(5) 4_475 . ?
O6 Rb1 O1 52.30(5) . . ?
O6 Rb1 O1 89.76(5) 4_575 . ?
O7 Rb1 O1 97.23(5) 3_465 . ?
O7 Rb1 O1 136.24(5) 2_455 . ?
F1 Rb1 O1 62.47(6) . 4_575 ?
O3 Rb1 O1 105.32(5) 1_455 4_575 ?
O3 Rb1 O1 126.71(6) 4_475 4_575 ?
O6 Rb1 O1 89.76(5) . 4_575 ?
O6 Rb1 O1 52.30(5) 4_575 4_575 ?
O7 Rb1 O1 136.24(5) 3_465 4_575 ?
O7 Rb1 O1 97.22(5) 2_455 4_575 ?
O1 Rb1 O1 45.23(6) . 4_575 ?
F1 Rb1 O5 99.73(7) . 1_455 ?
O3 Rb1 O5 45.14(6) 1_455 1_455 ?
O3 Rb1 O5 45.14(6) 4_475 1_455 ?
O6 Rb1 O5 97.70(5) . 1_455 ?
O6 Rb1 O5 97.69(5) 4_575 1_455 ?
O7 Rb1 O5 73.71(5) 3_465 1_455 ?
O7 Rb1 O5 73.71(5) 2_455 1_455 ?
O1 Rb1 O5 149.96(5) . 1_455 ?
O1 Rb1 O5 149.96(5) 4_575 1_455 ?
F1 Rb1 Se2 71.77(5) . 1_455 ?
O3 Rb1 Se2 27.63(4) 1_455 1_455 ?
O3 Rb1 Se2 27.63(4) 4_475 1_455 ?
O6 Rb1 Se2 80.65(4) . 1_455 ?
O6 Rb1 Se2 80.65(4) 4_575 1_455 ?
O7 Rb1 Se2 91.00(4) 3_465 1_455 ?
O7 Rb1 Se2 91.00(4) 2_455 1_455 ?
O1 Rb1 Se2 127.91(4) . 1_455 ?
O1 Rb1 Se2 127.91(4) 4_575 1_455 ?
O5 Rb1 Se2 27.96(5) 1_455 1_455 ?
F1 Rb1 Se1 146.58(5) . 1_455 ?
O3 Rb1 Se1 85.79(4) 1_455 1_455 ?
O3 Rb1 Se1 85.79(4) 4_475 1_455 ?
O6 Rb1 Se1 121.90(4) . 1_455 ?
O6 Rb1 Se1 121.90(4) 4_575 1_455 ?
O7 Rb1 Se1 52.82(4) 3_465 1_455 ?
O7 Rb1 Se1 52.82(4) 2_455 1_455 ?
O1 Rb1 Se1 145.67(4) . 1_455 ?
O1 Rb1 Se1 145.67(4) 4_575 1_455 ?
O5 Rb1 Se1 46.85(5) 1_455 1_455 ?
Se2 Rb1 Se1 74.811(13) 1_455 1_455 ?
O3 Se2 O3 106.05(14) . 4_575 ?
O3 Se2 O5 97.11(10) . . ?
O3 Se2 O5 97.11(10) 4_575 . ?
O3 Se2 Rb1 58.70(7) . 1_655 ?
O3 Se2 Rb1 58.70(7) 4_575 1_655 ?
O5 Se2 Rb1 71.61(9) . 1_655 ?
O3 Co3 O4 99.59(8) . . ?
O3 Co3 O8 165.11(8) . 2_656 ?
O4 Co3 O8 93.54(8) . 2_656 ?
O3 Co3 O2 87.77(10) . 1_656 ?
O4 Co3 O2 107.93(8) . 1_656 ?
O8 Co3 O2 94.88(10) 2_656 1_656 ?
O3 Co3 O6 86.07(8) . 4_675 ?
O4 Co3 O6 100.72(8) . 4_675 ?
O8 Co3 O6 84.61(8) 2_656 4_675 ?
O2 Co3 O6 151.31(8) 1_656 4_675 ?
O3 Co3 F1 92.51(9) . 1_655 ?
O4 Co3 F1 165.37(8) . 1_655 ?
O8 Co3 F1 73.55(8) 2_656 1_655 ?
O2 Co3 F1 80.57(8) 1_656 1_655 ?
O6 Co3 F1 71.76(7) 4_675 1_655 ?
O3 Co3 Co2 120.65(6) . 4_675 ?
O4 Co3 Co2 117.52(6) . 4_675 ?
O8 Co3 Co2 45.70(6) 2_656 4_675 ?
O2 Co3 Co2 118.42(7) 1_656 4_675 ?
O6 Co3 Co2 44.86(6) 4_675 4_675 ?
F1 Co3 Co2 48.31(5) 1_655 4_675 ?
O3 Co3 Rb1 54.61(6) . 1_655 ?
O4 Co3 Rb1 141.90(6) . 1_655 ?
O8 Co3 Rb1 110.51(6) 2_656 1_655 ?
O2 Co3 Rb1 99.24(7) 1_656 1_655 ?
O6 Co3 Rb1 55.00(6) 4_675 1_655 ?
F1 Co3 Rb1 43.37(6) 1_655 1_655 ?
Co2 Co3 Rb1 68.421(13) 4_675 1_655 ?
O4 Co1 O4 180.0 3_777 . ?
O4 Co1 O7 91.99(8) 3_777 4_676 ?
O4 Co1 O7 88.01(8) . 4_676 ?
O4 Co1 O7 88.01(8) 3_777 2_656 ?
O4 Co1 O7 91.99(8) . 2_656 ?
O7 Co1 O7 180.0 4_676 2_656 ?
O4 Co1 O1 96.02(8) 3_777 2_656 ?
O4 Co1 O1 83.98(8) . 2_656 ?
O7 Co1 O1 88.72(7) 4_676 2_656 ?
O7 Co1 O1 91.28(7) 2_656 2_656 ?
O4 Co1 O1 83.98(8) 3_777 4_676 ?
O4 Co1 O1 96.02(8) . 4_676 ?
O7 Co1 O1 91.28(7) 4_676 4_676 ?
O7 Co1 O1 88.72(7) 2_656 4_676 ?
O1 Co1 O1 180.0 2_656 4_676 ?
O6 Co2 O5 155.33(8) . . ?
O6 Co2 O8 86.86(8) . 3_566 ?
O5 Co2 O8 93.82(10) . 3_566 ?
O6 Co2 O4 97.73(8) . 2_646 ?
O5 Co2 O4 106.29(8) . 2_646 ?
O8 Co2 O4 101.21(8) 3_566 2_646 ?
O6 Co2 O1 88.48(8) . . ?
O5 Co2 O1 87.59(10) . . ?
O8 Co2 O1 171.76(8) 3_566 . ?
O4 Co2 O1 86.15(8) 2_646 . ?
O6 Co2 F1 74.40(7) . . ?
O5 Co2 F1 81.96(8) . . ?
O8 Co2 F1 74.88(8) 3_566 . ?
O4 Co2 F1 171.24(7) 2_646 . ?
O1 Co2 F1 97.32(8) . . ?
O6 Co2 Co3 47.13(6) . 4_475 ?
O5 Co2 Co3 119.73(7) . 4_475 ?
O8 Co2 Co3 45.92(6) 3_566 4_475 ?
O4 Co2 Co3 121.76(5) 2_646 4_475 ?
O1 Co2 Co3 126.77(6) . 4_475 ?
F1 Co2 Co3 49.96(5) . 4_475 ?
O6 Co2 Rb1 53.90(6) . . ?
O5 Co2 Rb1 103.18(7) . . ?
O8 Co2 Rb1 109.20(6) 3_566 . ?
O4 Co2 Rb1 135.61(6) 2_646 . ?
O1 Co2 Rb1 62.61(6) . . ?
F1 Co2 Rb1 42.09(7) . . ?
Co3 Co2 Rb1 66.822(13) 4_475 . ?
Co2 F1 Co2 91.92(8) . 4_575 ?
Co2 F1 Co3 154.64(13) . 1_455 ?
Co2 F1 Co3 81.74(3) 4_575 1_455 ?
Co2 F1 Co3 81.74(3) . 4_475 ?
Co2 F1 Co3 154.64(13) 4_575 4_475 ?
Co3 F1 Co3 93.53(8) 1_455 4_475 ?
Co2 F1 Rb1 104.29(8) . . ?
Co2 F1 Rb1 104.29(8) 4_575 . ?
Co3 F1 Rb1 101.07(7) 1_455 . ?
Co3 F1 Rb1 101.07(7) 4_475 . ?
Co3 O4 Co2 120.24(9) . 2_656 ?
Co3 O4 Co1 117.90(9) . . ?
Co2 O4 Co1 94.34(8) 2_656 . ?
Co3 O4 H4 110(3) . . ?
Co2 O4 H4 103(3) 2_656 . ?
Co1 O4 H4 110(3) . . ?
Se1 O1 Co2 116.67(11) . . ?
Se1 O1 Co1 118.43(10) . 2_646 ?
Co2 O1 Co1 92.34(8) . 2_646 ?
Se1 O1 Rb1 103.61(8) . . ?
Co2 O1 Rb1 84.48(6) . . ?
Co1 O1 Rb1 133.92(8) 2_646 . ?
Se2 O5 Co2 116.34(10) . . ?
Se2 O5 Co2 116.34(10) . 4_575 ?
Co2 O5 Co2 100.05(12) . 4_575 ?
Se2 O5 Rb1 80.44(10) . 1_655 ?
Co2 O5 Rb1 122.13(7) . 1_655 ?
Co2 O5 Rb1 122.13(7) 4_575 1_655 ?
Se3 O6 Co2 125.10(11) . . ?
Se3 O6 Co3 127.95(11) . 4_475 ?
Co2 O6 Co3 88.02(8) . 4_475 ?
Se3 O6 Rb1 120.89(10) . . ?
Co2 O6 Rb1 93.88(7) . . ?
Co3 O6 Rb1 90.84(6) 4_475 . ?
Se3 O8 Co2 128.37(11) . 3_566 ?
Se3 O8 Co3 128.63(10) . 2_646 ?
Co2 O8 Co3 88.38(9) 3_566 2_646 ?
Se2 O3 Co3 120.53(12) . . ?
Se2 O3 Rb1 93.67(9) . 1_655 ?
Co3 O3 Rb1 93.34(7) . 1_655 ?
Se1 O2 Co3 121.17(9) . 4_474 ?
Se1 O2 Co3 121.17(9) . 1_454 ?
Co3 O2 Co3 102.42(12) 4_474 1_454 ?
Se3 O7 Co1 127.47(12) . 2_646 ?
Se3 O7 Rb1 93.07(8) . 3_465 ?
Co1 O7 Rb1 136.27(8) 2_646 3_465 ?

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
O2 Se1 O1 Co2 -168.37(11) . . . . ?
O1 Se1 O1 Co2 -66.96(16) 4_575 . . . ?
Rb1 Se1 O1 Co2 54.55(11) 1_655 . . . ?
O2 Se1 O1 Co1 82.73(13) . . . 2_646 ?
O1 Se1 O1 Co1 -175.86(2) 4_575 . . 2_646 ?
Rb1 Se1 O1 Co1 -54.34(13) 1_655 . . 2_646 ?
O2 Se1 O1 Rb1 -77.75(9) . . . . ?
O1 Se1 O1 Rb1 23.66(15) 4_575 . . . ?
Rb1 Se1 O1 Rb1 145.18(4) 1_655 . . . ?
O3 Se2 O5 Co2 174.84(12) . . . . ?
O3 Se2 O5 Co2 67.61(14) 4_575 . . . ?
Rb1 Se2 O5 Co2 121.22(11) 1_655 . . . ?
O3 Se2 O5 Co2 -67.61(14) . . . 4_575 ?
O3 Se2 O5 Co2 -174.84(12) 4_575 . . 4_575 ?
Rb1 Se2 O5 Co2 -121.22(11) 1_655 . . 4_575 ?
O3 Se2 O5 Rb1 53.62(7) . . . 1_655 ?
O3 Se2 O5 Rb1 -53.62(7) 4_575 . . 1_655 ?
O7 Se3 O6 Co2 -45.94(16) . . . . ?
O8 Se3 O6 Co2 60.06(15) . . . . ?
Rb1 Se3 O6 Co2 -91.6(2) 3_465 . . . ?
O7 Se3 O6 Co3 -165.59(13) . . . 4_475 ?
O8 Se3 O6 Co3 -59.58(15) . . . 4_475 ?
Rb1 Se3 O6 Co3 148.79(8) 3_465 . . 4_475 ?
O7 Se3 O6 Rb1 75.19(12) . . . . ?
O8 Se3 O6 Rb1 -178.81(9) . . . . ?
Rb1 Se3 O6 Rb1 29.6(2) 3_465 . . . ?
O7 Se3 O8 Co2 167.74(13) . . . 3_566 ?
O6 Se3 O8 Co2 60.37(15) . . . 3_566 ?
Rb1 Se3 O8 Co2 -130.95(12) 3_465 . . 3_566 ?
O7 Se3 O8 Co3 41.83(15) . . . 2_646 ?
O6 Se3 O8 Co3 -65.55(15) . . . 2_646 ?
Rb1 Se3 O8 Co3 103.14(12) 3_465 . . 2_646 ?
O3 Se2 O3 Co3 -59.91(19) 4_575 . . . ?
O5 Se2 O3 Co3 -159.44(12) . . . . ?
Rb1 Se2 O3 Co3 -96.06(12) 1_655 . . . ?
O3 Se2 O3 Rb1 36.15(15) 4_575 . . 1_655 ?
O5 Se2 O3 Rb1 -63.39(9) . . . 1_655 ?
O1 Se1 O2 Co3 -62.92(16) . . . 4_474 ?
O1 Se1 O2 Co3 -165.80(13) 4_575 . . 4_474 ?
Rb1 Se1 O2 Co3 65.64(13) 1_655 . . 4_474 ?
O1 Se1 O2 Co3 165.80(13) . . . 1_454 ?
O1 Se1 O2 Co3 62.92(16) 4_575 . . 1_454 ?
Rb1 Se1 O2 Co3 -65.64(13) 1_655 . . 1_454 ?
O6 Se3 O7 Co1 37.26(16) . . . 2_646 ?
O8 Se3 O7 Co1 -67.91(15) . . . 2_646 ?
Rb1 Se3 O7 Co1 -162.34(17) 3_465 . . 2_646 ?
O6 Se3 O7 Rb1 -160.41(8) . . . 3_465 ?
O8 Se3 O7 Rb1 94.42(8) . . . 3_465 ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.179



####################################################################### 
# 
# 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_0724-63_auto
_database_code_depnum_ccdc_archive 'CCDC 2408228'
loop_
_audit_author_name
_audit_author_address
'Wenhao Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Co5 H2 Cs F O14 Se4'
_chemical_formula_weight         988.42

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.5317(5)
_cell_length_b                   13.3862(8)
_cell_length_c                   7.8710(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.087(8)
_cell_angle_gamma                90
_cell_volume                     740.42(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4104
_cell_measurement_theta_min      2.7390
_cell_measurement_theta_max      30.4240

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.433
_exptl_crystal_F_000             898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    17.822
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6491
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             2045
_reflns_number_gt                1831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2045
_refine_ls_number_parameters     124
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.46026(5) 0.250000 0.09331(5) 0.00692(9) Uani 1 2 d S T P . .
Se1 Se 1.01415(8) 0.250000 0.96329(7) 0.00295(12) Uani 1 2 d S T P . .
Se3 Se -0.28775(5) 0.54845(3) 0.23693(5) 0.00367(10) Uani 1 1 d . . . . .
Se2 Se 0.43937(8) 0.250000 0.53324(8) 0.00357(12) Uani 1 2 d S T P . .
Co1 Co 0.000000 0.500000 0.000000 0.00424(15) Uani 1 2 d S . P . .
Co2 Co 0.04617(8) 0.36833(4) 0.33609(7) 0.00369(12) Uani 1 1 d . . . . .
Co3 Co 0.82430(8) 0.37191(4) 0.57417(7) 0.00369(12) Uani 1 1 d . . . . .
F1 F -0.1220(5) 0.250000 0.4031(5) 0.0064(6) Uani 1 2 d S T P . .
O5 O 0.2268(5) 0.250000 0.3487(5) 0.0052(8) Uani 1 2 d S T P . .
O4 O 0.8327(4) 0.5018(2) 0.7181(4) 0.0058(5) Uani 1 1 d D . . . .
O1 O 0.9322(4) 0.34837(19) 1.0526(4) 0.0049(4) Uani 1 1 d . . . . .
O2 O 0.8465(6) 0.250000 0.7482(5) 0.0049(4) Uani 1 2 d S T P . .
O8 O -0.1177(4) 0.62365(19) 0.3821(4) 0.0054(5) Uani 1 1 d . . . . .
O3 O 0.5375(4) 0.3506(2) 0.4738(4) 0.0070(6) Uani 1 1 d . . . . .
O6 O -0.2071(4) 0.43352(19) 0.3185(4) 0.0055(5) Uani 1 1 d . . . . .
O7 O -0.2405(4) 0.5561(2) 0.0450(4) 0.0064(6) Uani 1 1 d . . . . .
H4 H 0.721(2) 0.514(4) 0.714(6) 0.026(16) Uiso 1 1 d 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 F1 2.823(3) . ?
Cs1 O6 3.222(3) 4_565 ?
Cs1 O6 3.222(3) . ?
Cs1 O3 3.289(3) 1_455 ?
Cs1 O3 3.289(3) 4_465 ?
Cs1 O7 3.351(3) 2_445 ?
Cs1 O7 3.351(3) 3_465 ?
Cs1 O1 3.355(3) 1_454 ?
Cs1 O1 3.355(3) 4_464 ?
Cs1 O5 3.606(4) 1_455 ?
Cs1 Se1 3.7151(7) 1_354 ?
Cs1 Se3 3.7534(5) 2_445 ?
Se1 O1 1.709(3) 4_565 ?
Se1 O1 1.709(3) . ?
Se1 O2 1.710(4) . ?
Se3 O7 1.675(3) . ?
Se3 O6 1.693(3) . ?
Se3 O8 1.705(3) . ?
Se2 O3 1.681(3) . ?
Se2 O3 1.681(3) 4_565 ?
Se2 O5 1.732(4) . ?
Co1 O7 2.106(3) . ?
Co1 O7 2.106(3) 3_565 ?
Co1 O4 2.121(3) 1_454 ?
Co1 O4 2.121(3) 3_666 ?
Co1 O1 2.169(3) 1_454 ?
Co1 O1 2.169(3) 3_666 ?
Co2 O6 2.057(3) . ?
Co2 O5 2.067(2) . ?
Co2 O4 2.077(3) 3_666 ?
Co2 O8 2.088(3) 3_566 ?
Co2 O1 2.100(3) 1_454 ?
Co2 F1 2.207(2) . ?
Co2 Co3 2.9257(7) 1_455 ?
Co3 O3 2.036(3) . ?
Co3 O4 2.064(3) . ?
Co3 O2 2.098(3) . ?
Co3 O6 2.108(3) 1_655 ?
Co3 O8 2.112(3) 3_666 ?
Co3 F1 2.243(2) 1_655 ?
O4 H4 0.8500(10) . ?

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
F1 Cs1 O6 49.70(5) . 4_565 ?
F1 Cs1 O6 49.70(5) . . ?
O6 Cs1 O6 99.37(10) 4_565 . ?
F1 Cs1 O3 60.80(7) . 1_455 ?
O6 Cs1 O3 90.41(7) 4_565 1_455 ?
O6 Cs1 O3 51.89(7) . 1_455 ?
F1 Cs1 O3 60.80(7) . 4_465 ?
O6 Cs1 O3 51.89(7) 4_565 4_465 ?
O6 Cs1 O3 90.41(7) . 4_465 ?
O3 Cs1 O3 48.33(9) 1_455 4_465 ?
F1 Cs1 O7 124.96(5) . 2_445 ?
O6 Cs1 O7 77.53(7) 4_565 2_445 ?
O6 Cs1 O7 164.74(7) . 2_445 ?
O3 Cs1 O7 112.92(7) 1_455 2_445 ?
O3 Cs1 O7 75.85(7) 4_465 2_445 ?
F1 Cs1 O7 124.96(5) . 3_465 ?
O6 Cs1 O7 164.74(7) 4_565 3_465 ?
O6 Cs1 O7 77.52(7) . 3_465 ?
O3 Cs1 O7 75.85(7) 1_455 3_465 ?
O3 Cs1 O7 112.92(7) 4_465 3_465 ?
O7 Cs1 O7 101.48(10) 2_445 3_465 ?
F1 Cs1 O1 61.97(8) . 1_454 ?
O6 Cs1 O1 89.11(7) 4_565 1_454 ?
O6 Cs1 O1 52.12(7) . 1_454 ?
O3 Cs1 O1 102.69(7) 1_455 1_454 ?
O3 Cs1 O1 122.75(7) 4_465 1_454 ?
O7 Cs1 O1 141.77(6) 2_445 1_454 ?
O7 Cs1 O1 100.24(6) 3_465 1_454 ?
F1 Cs1 O1 61.97(8) . 4_464 ?
O6 Cs1 O1 52.12(7) 4_565 4_464 ?
O6 Cs1 O1 89.11(7) . 4_464 ?
O3 Cs1 O1 122.75(7) 1_455 4_464 ?
O3 Cs1 O1 102.69(7) 4_465 4_464 ?
O7 Cs1 O1 100.24(6) 2_445 4_464 ?
O7 Cs1 O1 141.77(6) 3_465 4_464 ?
O1 Cs1 O1 46.22(9) 1_454 4_464 ?
F1 Cs1 O5 94.94(9) . 1_455 ?
O6 Cs1 O5 93.97(6) 4_565 1_455 ?
O6 Cs1 O5 93.97(6) . 1_455 ?
O3 Cs1 O5 43.44(7) 1_455 1_455 ?
O3 Cs1 O5 43.44(7) 4_465 1_455 ?
O7 Cs1 O5 71.52(6) 2_445 1_455 ?
O7 Cs1 O5 71.52(6) 3_465 1_455 ?
O1 Cs1 O5 145.91(6) 1_454 1_455 ?
O1 Cs1 O5 145.91(6) 4_464 1_455 ?
F1 Cs1 Se1 141.17(7) . 1_354 ?
O6 Cs1 Se1 120.83(5) 4_565 1_354 ?
O6 Cs1 Se1 120.83(5) . 1_354 ?
O3 Cs1 Se1 84.07(5) 1_455 1_354 ?
O3 Cs1 Se1 84.07(5) 4_465 1_354 ?
O7 Cs1 Se1 52.06(5) 2_445 1_354 ?
O7 Cs1 Se1 52.06(5) 3_465 1_354 ?
O1 Cs1 Se1 149.52(5) 1_454 1_354 ?
O1 Cs1 Se1 149.52(5) 4_464 1_354 ?
O5 Cs1 Se1 46.24(6) 1_455 1_354 ?
F1 Cs1 Se3 132.273(17) . 2_445 ?
O6 Cs1 Se3 83.37(5) 4_565 2_445 ?
O6 Cs1 Se3 168.76(5) . 2_445 ?
O3 Cs1 Se3 139.27(5) 1_455 2_445 ?
O3 Cs1 Se3 99.75(5) 4_465 2_445 ?
O7 Cs1 Se3 26.51(5) 2_445 2_445 ?
O7 Cs1 Se3 102.61(5) 3_465 2_445 ?
O1 Cs1 Se3 117.35(5) 1_454 2_445 ?
O1 Cs1 Se3 83.98(5) 4_464 2_445 ?
O5 Cs1 Se3 96.72(4) 1_455 2_445 ?
Se1 Cs1 Se3 65.547(10) 1_354 2_445 ?
O1 Se1 O1 100.78(18) 4_565 . ?
O1 Se1 O2 99.21(13) 4_565 . ?
O1 Se1 O2 99.21(13) . . ?
O1 Se1 Cs1 113.16(9) 4_565 1_756 ?
O1 Se1 Cs1 113.16(9) . 1_756 ?
O2 Se1 Cs1 127.36(13) . 1_756 ?
O1 Se1 Cs1 54.19(9) 4_565 1_656 ?
O1 Se1 Cs1 54.19(9) . 1_656 ?
O2 Se1 Cs1 81.15(13) . 1_656 ?
Cs1 Se1 Cs1 151.490(19) 1_756 1_656 ?
O7 Se3 O6 103.55(13) . . ?
O7 Se3 O8 102.48(13) . . ?
O6 Se3 O8 101.65(14) . . ?
O7 Se3 Cs1 63.24(9) . 3_465 ?
O6 Se3 Cs1 159.83(10) . 3_465 ?
O8 Se3 Cs1 96.34(9) . 3_465 ?
O7 Se3 Cs1 87.79(9) . . ?
O6 Se3 Cs1 43.66(10) . . ?
O8 Se3 Cs1 145.27(9) . . ?
Cs1 Se3 Cs1 117.642(11) 3_465 . ?
O3 Se2 O3 106.41(19) . 4_565 ?
O3 Se2 O5 97.63(13) . . ?
O3 Se2 O5 97.62(13) 4_565 . ?
O3 Se2 Cs1 59.66(10) . 1_655 ?
O3 Se2 Cs1 59.66(10) 4_565 1_655 ?
O5 Se2 Cs1 70.30(13) . 1_655 ?
O3 Se2 Cs1 111.19(10) . 1_656 ?
O3 Se2 Cs1 111.19(10) 4_565 1_656 ?
O5 Se2 Cs1 130.08(13) . 1_656 ?
Cs1 Se2 Cs1 159.628(18) 1_655 1_656 ?
O7 Co1 O7 180.0 . 3_565 ?
O7 Co1 O4 87.05(11) . 1_454 ?
O7 Co1 O4 92.95(11) 3_565 1_454 ?
O7 Co1 O4 92.95(11) . 3_666 ?
O7 Co1 O4 87.05(11) 3_565 3_666 ?
O4 Co1 O4 180.00(14) 1_454 3_666 ?
O7 Co1 O1 91.50(10) . 1_454 ?
O7 Co1 O1 88.50(10) 3_565 1_454 ?
O4 Co1 O1 96.81(10) 1_454 1_454 ?
O4 Co1 O1 83.19(10) 3_666 1_454 ?
O7 Co1 O1 88.50(10) . 3_666 ?
O7 Co1 O1 91.50(10) 3_565 3_666 ?
O4 Co1 O1 83.19(10) 1_454 3_666 ?
O4 Co1 O1 96.81(10) 3_666 3_666 ?
O1 Co1 O1 180.0 1_454 3_666 ?
O6 Co2 O5 155.08(11) . . ?
O6 Co2 O4 95.54(11) . 3_666 ?
O5 Co2 O4 108.72(11) . 3_666 ?
O6 Co2 O8 85.89(11) . 3_566 ?
O5 Co2 O8 94.27(13) . 3_566 ?
O4 Co2 O8 102.14(11) 3_666 3_566 ?
O6 Co2 O1 88.16(11) . 1_454 ?
O5 Co2 O1 87.93(13) . 1_454 ?
O4 Co2 O1 86.00(11) 3_666 1_454 ?
O8 Co2 O1 170.33(11) 3_566 1_454 ?
O6 Co2 F1 73.88(10) . . ?
O5 Co2 F1 82.13(10) . . ?
O4 Co2 F1 169.00(10) 3_666 . ?
O8 Co2 F1 74.57(11) 3_566 . ?
O1 Co2 F1 96.45(12) 1_454 . ?
O6 Co2 Co3 46.08(8) . 1_455 ?
O5 Co2 Co3 119.97(10) . 1_455 ?
O4 Co2 Co3 120.80(8) 3_666 1_455 ?
O8 Co2 Co3 46.17(8) 3_566 1_455 ?
O1 Co2 Co3 124.99(8) 1_454 1_455 ?
F1 Co2 Co3 49.42(7) . 1_455 ?
O6 Co2 Cs1 54.84(8) . . ?
O5 Co2 Cs1 102.79(9) . . ?
O4 Co2 Cs1 131.16(8) 3_666 . ?
O8 Co2 Cs1 111.80(8) 3_566 . ?
O1 Co2 Cs1 58.54(7) 1_454 . ?
F1 Co2 Cs1 44.56(9) . . ?
Co3 Co2 Cs1 68.911(17) 1_455 . ?
O3 Co3 O4 98.63(11) . . ?
O3 Co3 O2 88.20(13) . . ?
O4 Co3 O2 108.52(12) . . ?
O3 Co3 O6 86.86(11) . 1_655 ?
O4 Co3 O6 99.49(11) . 1_655 ?
O2 Co3 O6 151.97(11) . 1_655 ?
O3 Co3 O8 165.79(12) . 3_666 ?
O4 Co3 O8 93.63(11) . 3_666 ?
O2 Co3 O8 94.73(13) . 3_666 ?
O6 Co3 O8 84.03(11) 1_655 3_666 ?
O3 Co3 F1 93.45(12) . 1_655 ?
O4 Co3 F1 165.00(10) . 1_655 ?
O2 Co3 F1 80.59(11) . 1_655 ?
O6 Co3 F1 72.20(10) 1_655 1_655 ?
O8 Co3 F1 73.39(11) 3_666 1_655 ?
O3 Co3 Co2 121.33(9) . 1_655 ?
O4 Co3 Co2 116.97(8) . 1_655 ?
O2 Co3 Co2 118.40(10) . 1_655 ?
O6 Co3 Co2 44.66(7) 1_655 1_655 ?
O8 Co3 Co2 45.52(8) 3_666 1_655 ?
F1 Co3 Co2 48.38(6) 1_655 1_655 ?
O3 Co3 Cs1 55.84(8) . 1_655 ?
O4 Co3 Cs1 140.30(8) . 1_655 ?
O2 Co3 Cs1 101.05(9) . 1_655 ?
O6 Co3 Cs1 54.11(7) 1_655 1_655 ?
O8 Co3 Cs1 109.97(8) 3_666 1_655 ?
F1 Co3 Cs1 43.98(9) 1_655 1_655 ?
Co2 Co3 Cs1 67.622(16) 1_655 1_655 ?
Co2 F1 Co2 91.71(12) . 4_565 ?
Co2 F1 Co3 82.20(4) . 1_455 ?
Co2 F1 Co3 155.29(17) 4_565 1_455 ?
Co2 F1 Co3 155.29(17) . 4_465 ?
Co2 F1 Co3 82.20(4) 4_565 4_465 ?
Co3 F1 Co3 93.37(12) 1_455 4_465 ?
Co2 F1 Cs1 102.16(10) . . ?
Co2 F1 Cs1 102.16(10) 4_565 . ?
Co3 F1 Cs1 102.53(10) 1_455 . ?
Co3 F1 Cs1 102.53(10) 4_465 . ?
Se2 O5 Co2 115.74(14) . . ?
Se2 O5 Co2 115.74(14) . 4_565 ?
Co2 O5 Co2 100.04(16) . 4_565 ?
Se2 O5 Cs1 82.83(13) . 1_655 ?
Co2 O5 Cs1 121.60(10) . 1_655 ?
Co2 O5 Cs1 121.60(10) 4_565 1_655 ?
Co3 O4 Co2 121.43(13) . 3_666 ?
Co3 O4 Co1 116.98(13) . 1_656 ?
Co2 O4 Co1 94.87(11) 3_666 1_656 ?
Co3 O4 H4 108(3) . . ?
Co2 O4 H4 110(4) 3_666 . ?
Co1 O4 H4 104(3) 1_656 . ?
Se1 O1 Co2 117.72(14) . 1_656 ?
Se1 O1 Co1 119.85(14) . 1_656 ?
Co2 O1 Co1 92.84(10) 1_656 1_656 ?
Se1 O1 Cs1 101.41(11) . 1_656 ?
Co2 O1 Cs1 89.19(9) 1_656 1_656 ?
Co1 O1 Cs1 131.42(11) 1_656 1_656 ?
Se1 O2 Co3 120.23(13) . 4_565 ?
Se1 O2 Co3 120.23(13) . . ?
Co3 O2 Co3 102.12(17) 4_565 . ?
Se3 O8 Co2 125.93(15) . 3_566 ?
Se3 O8 Co3 128.00(14) . 3_666 ?
Co2 O8 Co3 88.31(11) 3_566 3_666 ?
Se2 O3 Co3 121.03(16) . . ?
Se2 O3 Cs1 94.16(11) . 1_655 ?
Co3 O3 Cs1 93.35(10) . 1_655 ?
Se3 O6 Co2 127.47(15) . . ?
Se3 O6 Co3 128.27(15) . 1_455 ?
Co2 O6 Co3 89.25(11) . 1_455 ?
Se3 O6 Cs1 115.06(13) . . ?
Co2 O6 Cs1 93.69(9) . . ?
Co3 O6 Cs1 93.89(9) 1_455 . ?
Se3 O7 Co1 127.19(16) . . ?
Se3 O7 Cs1 90.25(10) . 3_465 ?
Co1 O7 Cs1 137.77(11) . 3_465 ?

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
O3 Se2 O5 Co2 -67.82(19) . . . . ?
O3 Se2 O5 Co2 -175.61(17) 4_565 . . . ?
Cs1 Se2 O5 Co2 -121.71(15) 1_655 . . . ?
Cs1 Se2 O5 Co2 58.29(15) 1_656 . . . ?
O3 Se2 O5 Co2 175.61(17) . . . 4_565 ?
O3 Se2 O5 Co2 67.82(19) 4_565 . . 4_565 ?
Cs1 Se2 O5 Co2 121.71(15) 1_655 . . 4_565 ?
Cs1 Se2 O5 Co2 -58.29(15) 1_656 . . 4_565 ?
O3 Se2 O5 Cs1 53.89(10) . . . 1_655 ?
O3 Se2 O5 Cs1 -53.89(10) 4_565 . . 1_655 ?
Cs1 Se2 O5 Cs1 180.000(0) 1_656 . . 1_655 ?
O1 Se1 O1 Co2 65.8(2) 4_565 . . 1_656 ?
O2 Se1 O1 Co2 167.14(15) . . . 1_656 ?
Cs1 Se1 O1 Co2 -55.30(16) 1_756 . . 1_656 ?
Cs1 Se1 O1 Co2 95.15(15) 1_656 . . 1_656 ?
O1 Se1 O1 Co1 177.30(3) 4_565 . . 1_656 ?
O2 Se1 O1 Co1 -81.39(18) . . . 1_656 ?
Cs1 Se1 O1 Co1 56.18(17) 1_756 . . 1_656 ?
Cs1 Se1 O1 Co1 -153.4(2) 1_656 . . 1_656 ?
O1 Se1 O1 Cs1 -29.32(18) 4_565 . . 1_656 ?
O2 Se1 O1 Cs1 71.98(13) . . . 1_656 ?
Cs1 Se1 O1 Cs1 -150.45(4) 1_756 . . 1_656 ?
O1 Se1 O2 Co3 -64.5(2) 4_565 . . 4_565 ?
O1 Se1 O2 Co3 -167.11(18) . . . 4_565 ?
Cs1 Se1 O2 Co3 64.19(18) 1_756 . . 4_565 ?
Cs1 Se1 O2 Co3 -115.81(18) 1_656 . . 4_565 ?
O1 Se1 O2 Co3 167.11(18) 4_565 . . . ?
O1 Se1 O2 Co3 64.5(2) . . . . ?
Cs1 Se1 O2 Co3 -64.19(18) 1_756 . . . ?
Cs1 Se1 O2 Co3 115.81(18) 1_656 . . . ?
O7 Se3 O8 Co2 -167.04(17) . . . 3_566 ?
O6 Se3 O8 Co2 -60.14(19) . . . 3_566 ?
Cs1 Se3 O8 Co2 129.02(15) 3_465 . . 3_566 ?
Cs1 Se3 O8 Co2 -62.6(2) . . . 3_566 ?
O7 Se3 O8 Co3 -45.7(2) . . . 3_666 ?
O6 Se3 O8 Co3 61.2(2) . . . 3_666 ?
Cs1 Se3 O8 Co3 -109.65(16) 3_465 . . 3_666 ?
Cs1 Se3 O8 Co3 58.8(3) . . . 3_666 ?
O3 Se2 O3 Co3 -57.9(3) 4_565 . . . ?
O5 Se2 O3 Co3 -158.24(18) . . . . ?
Cs1 Se2 O3 Co3 -96.44(17) 1_655 . . . ?
Cs1 Se2 O3 Co3 63.29(18) 1_656 . . . ?
O3 Se2 O3 Cs1 38.51(18) 4_565 . . 1_655 ?
O5 Se2 O3 Cs1 -61.80(12) . . . 1_655 ?
Cs1 Se2 O3 Cs1 159.73(3) 1_656 . . 1_655 ?
O7 Se3 O6 Co2 44.7(2) . . . . ?
O8 Se3 O6 Co2 -61.4(2) . . . . ?
Cs1 Se3 O6 Co2 91.3(3) 3_465 . . . ?
Cs1 Se3 O6 Co2 116.6(2) . . . . ?
O7 Se3 O6 Co3 170.39(18) . . . 1_455 ?
O8 Se3 O6 Co3 64.3(2) . . . 1_455 ?
Cs1 Se3 O6 Co3 -143.00(16) 3_465 . . 1_455 ?
Cs1 Se3 O6 Co3 -117.7(2) . . . 1_455 ?
O7 Se3 O6 Cs1 -71.94(14) . . . . ?
O8 Se3 O6 Cs1 -178.01(12) . . . . ?
Cs1 Se3 O6 Cs1 -25.3(3) 3_465 . . . ?
O6 Se3 O7 Co1 -37.4(2) . . . . ?
O8 Se3 O7 Co1 68.00(19) . . . . ?
Cs1 Se3 O7 Co1 158.9(2) 3_465 . . . ?
Cs1 Se3 O7 Co1 -78.49(16) . . . . ?
O6 Se3 O7 Cs1 163.70(10) . . . 3_465 ?
O8 Se3 O7 Cs1 -90.87(11) . . . 3_465 ?
Cs1 Se3 O7 Cs1 122.64(5) . . . 3_465 ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.273



