# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1_c
_database_code_depnum_ccdc_archive 'CCDC 1916608'
loop_
_audit_author_name
_audit_author_address
'Yanjun Li'
;Wuhan University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cd2 Cl4 Cs4 O12 V4)'
_chemical_formula_sum            'Cd Cl2 Cs2 O6 V2'
_chemical_formula_weight         647.00
_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
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
V V 0.3005 0.5294 '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           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   5.5761(10)
_cell_length_b                   18.331(3)
_cell_length_c                   5.3570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.404(2)
_cell_angle_gamma                90
_cell_volume                     547.56(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      3.804
_shelx_estimated_absorpt_T_max   0.448
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    10.626
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker 2014/5(Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2619
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_min         3.804
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                1104
_reflns_number_total             1106
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0034(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   1.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.165
_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)+(0.0099P)²+2.9853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0420
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93
 0.07
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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 0.62713(7) 0.12921(2) 0.97267(7) 0.02556(16) Uani 1 1 d . . . . .
Cd1 Cd 0.65134(18) 0.500000 0.50868(17) 0.0205(2) Uani 1 2 d S T P . .
V1 V 0.6260(3) 0.29842(5) 0.4627(3) 0.0159(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1638(6) 0.500000 0.4931(6) 0.0270(6) Uani 1 2 d S T P . .
Cl1 Cl 0.6427(6) 0.500000 0.0264(5) 0.0270(6) Uani 1 2 d S T P . .
O2 O 0.6802(13) 0.3819(3) 0.5697(13) 0.0318(14) Uani 1 1 d . . . . .
O1 O 0.6248(11) 0.2988(3) 0.1603(12) 0.0286(13) Uani 1 1 d . . . . .
O3 O 0.8416(10) 0.2335(4) 0.5708(12) 0.0306(13) 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 V1 4.0354(15) 4_556 ?
Cs1 Cl2 3.501(3) 3_545 ?
Cs1 Cl2 3.663(3) 3_546 ?
Cs1 Cl1 3.734(3) 3_546 ?
Cs1 Cl1 3.606(3) 3_446 ?
Cs1 O2 3.292(7) 4_455 ?
Cs1 O2 3.782(7) 4 ?
Cs1 O1 3.267(6) 1_556 ?
Cs1 O1 3.262(6) 4_456 ?
Cs1 O1 3.227(6) 4_556 ?
Cs1 O3 3.124(6) . ?
Cs1 O3 3.668(7) 4_455 ?
Cd1 Cl2 2.859(4) 1_655 ?
Cd1 Cl2 2.719(4) . ?
Cd1 Cl1 2.774(3) 1_556 ?
Cd1 Cl1 2.584(3) . ?
Cd1 O2 2.195(6) 2_565 ?
Cd1 O2 2.195(6) . ?
V1 O2 1.662(6) . ?
V1 O1 1.620(7) . ?
V1 O3 1.785(6) . ?
V1 O3 1.790(6) 4_455 ?

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
Cl2 Cs1 V1 131.00(6) 3_545 4_556 ?
Cl2 Cs1 V1 71.52(4) 3_546 4_556 ?
Cl2 Cs1 Cl2 96.765(19) 3_545 3_546 ?
Cl2 Cs1 Cl1 70.24(6) 3_545 3_446 ?
Cl2 Cs1 Cl1 65.07(6) 3_545 3_546 ?
Cl2 Cs1 Cl1 59.50(6) 3_546 3_546 ?
Cl2 Cs1 O2 59.51(11) 3_545 4 ?
Cl2 Cs1 O2 110.98(11) 3_546 4 ?
Cl2 Cs1 O3 155.80(11) 3_546 4_455 ?
Cl2 Cs1 O3 93.48(10) 3_545 4_455 ?
Cl1 Cs1 V1 132.64(5) 3_446 4_556 ?
Cl1 Cs1 V1 68.39(4) 3_546 4_556 ?
Cl1 Cs1 Cl2 63.41(6) 3_446 3_546 ?
Cl1 Cs1 Cl1 98.857(19) 3_446 3_546 ?
Cl1 Cs1 O2 128.64(10) 3_446 4 ?
Cl1 Cs1 O2 51.64(10) 3_546 4 ?
Cl1 Cs1 O3 100.09(10) 3_446 4_455 ?
O2 Cs1 V1 164.18(10) 4_455 4_556 ?
O2 Cs1 V1 80.09(10) 4 4_556 ?
O2 Cs1 Cl2 119.80(12) 4_455 3_546 ?
O2 Cs1 Cl2 61.62(12) 4_455 3_545 ?
O2 Cs1 Cl1 126.16(11) 4_455 3_546 ?
O2 Cs1 Cl1 56.46(12) 4_455 3_446 ?
O2 Cs1 O2 103.82(18) 4_455 4 ?
O2 Cs1 O3 48.26(13) 4_455 4_455 ?
O1 Cs1 V1 59.42(11) 1_556 4_556 ?
O1 Cs1 V1 22.43(12) 4_556 4_556 ?
O1 Cs1 V1 104.83(11) 4_456 4_556 ?
O1 Cs1 Cl2 89.10(13) 4_556 3_546 ?
O1 Cs1 Cl2 112.42(11) 1_556 3_546 ?
O1 Cs1 Cl2 123.69(12) 4_456 3_545 ?
O1 Cs1 Cl2 94.05(13) 4_456 3_546 ?
O1 Cs1 Cl2 150.43(12) 1_556 3_545 ?
O1 Cs1 Cl2 116.79(13) 4_556 3_545 ?
O1 Cs1 Cl1 153.55(13) 4_456 3_546 ?
O1 Cs1 Cl1 66.16(12) 4_456 3_446 ?
O1 Cs1 Cl1 152.49(13) 4_556 3_446 ?
O1 Cs1 Cl1 125.77(11) 1_556 3_546 ?
O1 Cs1 Cl1 64.89(11) 4_556 3_546 ?
O1 Cs1 Cl1 126.58(12) 1_556 3_446 ?
O1 Cs1 O2 103.41(14) 1_556 4 ?
O1 Cs1 O2 65.13(16) 4_456 4_455 ?
O1 Cs1 O2 154.57(15) 4_456 4 ?
O1 Cs1 O2 151.04(16) 4_556 4_455 ?
O1 Cs1 O2 59.81(15) 4_556 4 ?
O1 Cs1 O2 104.84(15) 1_556 4_455 ?
O1 Cs1 O1 61.33(12) 4_556 1_556 ?
O1 Cs1 O1 60.97(12) 4_456 1_556 ?
O1 Cs1 O1 118.48(18) 4_556 4_456 ?
O1 Cs1 O3 61.66(14) 1_556 4_455 ?
O1 Cs1 O3 62.17(15) 4_456 4_455 ?
O1 Cs1 O3 105.72(14) 4_556 4_455 ?
O3 Cs1 V1 116.78(9) 4_455 4_556 ?
O3 Cs1 V1 88.94(12) . 4_556 ?
O3 Cs1 Cl2 154.26(12) . 3_546 ?
O3 Cs1 Cl2 83.32(14) . 3_545 ?
O3 Cs1 Cl1 138.40(13) . 3_446 ?
O3 Cs1 Cl1 98.22(11) . 3_546 ?
O3 Cs1 Cl1 144.20(10) 4_455 3_546 ?
O3 Cs1 O2 82.98(17) . 4_455 ?
O3 Cs1 O2 93.11(13) 4_455 4 ?
O3 Cs1 O2 47.31(14) . 4 ?
O3 Cs1 O1 68.39(17) . 4_556 ?
O3 Cs1 O1 68.41(17) . 1_556 ?
O3 Cs1 O1 107.36(16) . 4_456 ?
O3 Cs1 O3 48.87(6) . 4_455 ?
Cs1 Cd1 Cs1 73.844(19) 3 3_554 ?
Cs1 Cd1 Cs1 174.14(2) 4_455 3_554 ?
Cs1 Cd1 Cs1 116.946(15) 4_455 4_554 ?
Cs1 Cd1 Cs1 62.24(2) 3_554 4_554 ?
Cs1 Cd1 Cs1 63.20(2) 4_455 3_455 ?
Cs1 Cd1 Cs1 106.70(3) 3 4_554 ?
Cs1 Cd1 Cs1 106.70(3) 4 3_554 ?
Cs1 Cd1 Cs1 111.54(3) 3 4_455 ?
Cs1 Cd1 Cs1 116.946(15) 3_455 3_554 ?
Cs1 Cd1 Cs1 78.089(18) 4 4_455 ?
Cs1 Cd1 Cs1 73.844(19) 4 4_554 ?
Cs1 Cd1 Cs1 66.36(2) 3 4 ?
Cs1 Cd1 Cs1 174.14(2) 3_455 4_554 ?
Cs1 Cd1 Cs1 111.54(3) 4 3_455 ?
Cs1 Cd1 Cs1 78.089(18) 3 3_455 ?
Cl2 Cd1 Cs1 131.78(5) 1_655 4_455 ?
Cl2 Cd1 Cs1 50.71(6) . 4_455 ?
Cl2 Cd1 Cs1 53.71(5) 1_655 4 ?
Cl2 Cd1 Cs1 53.71(5) 1_655 3 ?
Cl2 Cd1 Cs1 53.03(6) 1_655 3_554 ?
Cl2 Cd1 Cs1 128.78(6) . 4 ?
Cl2 Cd1 Cs1 128.78(6) . 3 ?
Cl2 Cd1 Cs1 50.71(6) . 3_455 ?
Cl2 Cd1 Cs1 124.32(6) . 3_554 ?
Cl2 Cd1 Cs1 124.32(6) . 4_554 ?
Cl2 Cd1 Cs1 53.03(6) 1_655 4_554 ?
Cl2 Cd1 Cs1 131.78(5) 1_655 3_455 ?
Cl2 Cd1 Cl2 176.56(15) . 1_655 ?
Cl2 Cd1 Cl1 90.36(12) . 1_556 ?
Cl1 Cd1 Cs1 51.70(6) . 4_554 ?
Cl1 Cd1 Cs1 122.84(7) . 4_455 ?
Cl1 Cd1 Cs1 55.56(6) 1_556 4_455 ?
Cl1 Cd1 Cs1 129.84(6) 1_556 4_554 ?
Cl1 Cd1 Cs1 129.84(6) 1_556 3_554 ?
Cl1 Cd1 Cs1 125.54(7) . 3 ?
Cl1 Cd1 Cs1 122.84(7) . 3_455 ?
Cl1 Cd1 Cs1 56.00(6) 1_556 3 ?
Cl1 Cd1 Cs1 55.56(6) 1_556 3_455 ?
Cl1 Cd1 Cs1 125.54(7) . 4 ?
Cl1 Cd1 Cs1 51.70(6) . 3_554 ?
Cl1 Cd1 Cs1 56.00(6) 1_556 4 ?
Cl1 Cd1 Cl2 93.08(10) 1_556 1_655 ?
Cl1 Cd1 Cl2 87.57(11) . . ?
Cl1 Cd1 Cl2 88.99(12) . 1_655 ?
Cl1 Cd1 Cl1 177.93(16) . 1_556 ?
O2 Cd1 Cs1 118.8(2) 2_565 4_455 ?
O2 Cd1 Cs1 56.5(2) 2_565 3_455 ?
O2 Cd1 Cs1 118.8(2) . 3_455 ?
O2 Cd1 Cs1 56.5(2) . 4_455 ?
O2 Cd1 Cs1 114.22(17) 2_565 4 ?
O2 Cd1 Cs1 47.99(17) 2_565 3 ?
O2 Cd1 Cs1 47.99(17) . 4 ?
O2 Cd1 Cs1 114.22(17) . 3 ?
O2 Cd1 Cs1 124.1(2) . 3_554 ?
O2 Cd1 Cs1 62.7(2) . 4_554 ?
O2 Cd1 Cs1 124.1(2) 2_565 4_554 ?
O2 Cd1 Cs1 62.7(2) 2_565 3_554 ?
O2 Cd1 Cl2 94.40(19) . . ?
O2 Cd1 Cl2 94.40(19) 2_565 . ?
O2 Cd1 Cl2 86.11(19) 2_565 1_655 ?
O2 Cd1 Cl2 86.11(19) . 1_655 ?
O2 Cd1 Cl1 98.61(18) . . ?
O2 Cd1 Cl1 81.54(18) 2_565 1_556 ?
O2 Cd1 Cl1 81.54(18) . 1_556 ?
O2 Cd1 Cl1 98.61(18) 2_565 . ?
O2 Cd1 O2 160.9(3) . 2_565 ?
Cs1 V1 Cs1 80.50(3) 4_454 1_554 ?
Cs1 V1 Cs1 142.23(3) 4_554 4_455 ?
Cs1 V1 Cs1 81.98(3) 4_454 4_455 ?
Cs1 V1 Cs1 86.94(3) 4_454 4_554 ?
Cs1 V1 Cs1 81.77(3) 4_554 4 ?
Cs1 V1 Cs1 80.09(3) 1_554 4_554 ?
Cs1 V1 Cs1 132.57(4) 1_554 4_455 ?
Cs1 V1 Cs1 85.10(3) 4 4_455 ?
Cs1 V1 Cs1 132.14(4) 1_554 4 ?
Cs1 V1 Cs1 141.98(3) 4_454 4 ?
O2 V1 Cs1 92.6(2) . 4_454 ?
O2 V1 Cs1 157.7(3) . 1_554 ?
O2 V1 Cs1 66.3(3) . 4_455 ?
O2 V1 Cs1 78.4(3) . 4_554 ?
O2 V1 Cs1 49.7(2) . 4 ?
O2 V1 O3 112.4(3) . . ?
O2 V1 O3 110.4(3) . 4_455 ?
O1 V1 Cs1 50.0(2) . 1_554 ?
O1 V1 Cs1 49.5(2) . 4_454 ?
O1 V1 Cs1 49.6(2) . 4_554 ?
O1 V1 Cs1 131.4(2) . 4 ?
O1 V1 Cs1 131.5(2) . 4_455 ?
O1 V1 O2 109.9(3) . . ?
O1 V1 O3 109.0(3) . . ?
O1 V1 O3 109.1(3) . 4_455 ?
O3 V1 Cs1 119.3(2) 4_455 4 ?
O3 V1 Cs1 63.0(2) . 4 ?
O3 V1 Cs1 44.7(2) 4_455 4_455 ?
O3 V1 Cs1 88.0(2) 4_455 1_554 ?
O3 V1 Cs1 158.3(2) 4_455 4_554 ?
O3 V1 Cs1 72.3(2) . 1_554 ?
O3 V1 Cs1 73.1(2) 4_455 4_454 ?
O3 V1 Cs1 152.8(2) . 4_454 ?
O3 V1 Cs1 117.0(2) . 4_455 ?
O3 V1 Cs1 87.8(2) . 4_554 ?
O3 V1 O3 105.9(2) . 4_455 ?
Cs1 Cl2 Cs1 85.13(8) 3_455 4_455 ?
Cs1 Cl2 Cs1 96.764(19) 3_455 3_454 ?
Cs1 Cl2 Cs1 80.58(7) 4_454 3_454 ?
Cs1 Cl2 Cs1 173.06(10) 3_455 4_454 ?
Cs1 Cl2 Cs1 96.76(2) 4_455 4_454 ?
Cs1 Cl2 Cs1 173.06(10) 4_455 3_454 ?
Cd1 Cl2 Cs1 94.24(9) . 4_454 ?
Cd1 Cl2 Cs1 88.38(7) 1_455 3_454 ?
Cd1 Cl2 Cs1 85.12(9) 1_455 4_455 ?
Cd1 Cl2 Cs1 88.38(7) 1_455 4_454 ?
Cd1 Cl2 Cs1 92.35(7) . 4_455 ?
Cd1 Cl2 Cs1 92.35(7) . 3_455 ?
Cd1 Cl2 Cs1 94.24(9) . 3_454 ?
Cd1 Cl2 Cs1 85.12(9) 1_455 3_455 ?
Cd1 Cl2 Cd1 176.56(15) . 1_455 ?
Cs1 Cl1 Cs1 98.856(19) 3_554 3_454 ?
Cs1 Cl1 Cs1 170.85(8) 3_554 4_454 ?
Cs1 Cl1 Cs1 98.856(19) 4_554 4_454 ?
Cs1 Cl1 Cs1 170.85(8) 4_554 3_454 ?
Cs1 Cl1 Cs1 82.13(8) 3_554 4_554 ?
Cs1 Cl1 Cs1 78.73(7) 4_454 3_454 ?
Cd1 Cl1 Cs1 86.66(7) 1_554 4_454 ?
Cd1 Cl1 Cs1 94.07(7) . 3_554 ?
Cd1 Cl1 Cs1 94.93(9) . 3_454 ?
Cd1 Cl1 Cs1 94.07(7) . 4_554 ?
Cd1 Cl1 Cs1 94.93(9) . 4_454 ?
Cd1 Cl1 Cs1 84.37(8) 1_554 4_554 ?
Cd1 Cl1 Cs1 84.37(8) 1_554 3_554 ?
Cd1 Cl1 Cs1 86.66(7) 1_554 3_454 ?
Cd1 Cl1 Cd1 177.93(16) . 1_554 ?
Cs1 O2 Cs1 103.82(18) 4 4_455 ?
Cd1 O2 Cs1 94.5(2) . 4_455 ?
Cd1 O2 Cs1 102.3(2) . 4 ?
V1 O2 Cs1 107.7(3) . 4 ?
V1 O2 Cs1 90.0(3) . 4_455 ?
V1 O2 Cd1 147.6(4) . . ?
Cs1 O1 Cs1 106.56(19) 4_554 1_554 ?
Cs1 O1 Cs1 107.38(18) 4_454 1_554 ?
Cs1 O1 Cs1 118.49(18) 4_454 4_554 ?
V1 O1 Cs1 107.7(3) . 1_554 ?
V1 O1 Cs1 108.2(3) . 4_554 ?
V1 O1 Cs1 108.1(3) . 4_454 ?
Cs1 O3 Cs1 100.49(17) . 4 ?
V1 O3 Cs1 111.5(3) 4 . ?
V1 O3 Cs1 91.9(2) 4 4 ?
V1 O3 Cs1 91.3(3) . 4 ?
V1 O3 Cs1 111.8(3) . . ?
V1 O3 V1 135.2(4) . 4 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93
2 0.07

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1916609'
loop_
_audit_author_name
_audit_author_address
'Yanjun Li'
;Wuhan University of Science and Technology
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br2 Cd2 Cs6 O24 V8)'
_chemical_formula_sum            'Br Cd Cs3 O12 V4'
_chemical_formula_weight         986.80
_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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_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           35
_space_group_name_H-M_alt        'C m m 2'
_space_group_name_Hall           'C 2 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.610(3)
_cell_length_b                   17.215(6)
_cell_length_c                   5.733(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     849.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7214
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.077
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker 2014/5(Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1118
_reflns_number_total             1122
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_extinction_coef       0.0067(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   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0139
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+0.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cs2)=0.25*(1-FVAR(2))
 Sof(Cs3)=0.25*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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 1.000000 0.70256(2) 1.00106(11) 0.02125(11) Uani 1 2 d S T P . .
Cs2 Cs 0.500000 0.500000 -0.017(16) 0.030(8) Uani 0.08(6) 4 d S T P . .
Cs3 Cs 0.530(2) 0.500000 0.0038(14) 0.0374(14) Uani 0.46(3) 2 d S T P . .
Cd1 Cd 1.000000 0.500000 0.43083(13) 0.01538(13) Uani 1 4 d S T P . .
V1 V 0.69184(5) 0.65458(3) 0.48297(16) 0.01420(13) Uani 1 1 d . . . . .
Br1 Br 1.000000 0.500000 0.89555(17) 0.0367(2) Uani 1 4 d S T P . .
O1 O 0.500000 0.6348(2) 0.3704(7) 0.0233(7) Uani 1 2 d S T P . .
O2 O 0.750000 0.750000 0.3864(8) 0.0268(8) Uani 1 2 d S T P . .
O3 O 0.8166(3) 0.59104(15) 0.3739(5) 0.0268(6) Uani 1 1 d . . . . .
O4 O 0.6905(4) 0.65150(19) 0.7669(5) 0.0295(7) 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 V1 3.9184(11) 1_556 ?
Cs1 V1 3.9184(11) 4_756 ?
Cs1 Br1 3.5392(13) . ?
Cs1 O1 3.510(4) 6_666 ?
Cs1 O2 3.191(3) 1_556 ?
Cs1 O2 3.191(3) 7_566 ?
Cs1 O3 3.278(3) 1_556 ?
Cs1 O3 3.278(3) 4_756 ?
Cs1 O4 3.111(3) . ?
Cs1 O4 3.287(3) 7_565 ?
Cs1 O4 3.287(3) 6_665 ?
Cs1 O4 3.111(3) 4_755 ?
Cs2 Cs3 0.29(3) 2_665 ?
Cs2 V1 4.25(6) 2_664 ?
Cs2 V1 4.24(6) 3_565 ?
Cs2 V1 4.24(6) . ?
Cs2 V1 4.24(6) 4_655 ?
Cs2 V1 4.24(6) 2_665 ?
Cs2 O1 3.21(6) . ?
Cs2 O1 3.21(6) 2_665 ?
Cs2 O4 3.32(3) 3_564 ?
Cs2 O4 3.32(3) 1_554 ?
Cs2 O4 3.32(3) 4_654 ?
Cs2 O4 3.32(3) 2_664 ?
Cs3 Cs3 0.52(3) 2_665 ?
Cs3 V1 4.069(9) . ?
Cs3 V1 4.069(9) 3_565 ?
Cs3 Br1 4.090(17) 1_554 ?
Cs3 O1 3.142(7) 2_665 ?
Cs3 O1 3.142(7) . ?
Cs3 O3 3.609(14) 3_565 ?
Cs3 O3 3.609(14) . ?
Cs3 O4 3.247(8) 3_564 ?
Cs3 O4 3.502(11) 2_664 ?
Cs3 O4 3.247(8) 1_554 ?
Cs3 O4 3.502(11) 4_654 ?
Cd1 Br1 3.0687(14) 1_554 ?
Cd1 Br1 2.6641(13) . ?
Cd1 O3 2.249(2) 2_765 ?
Cd1 O3 2.249(2) 3_565 ?
Cd1 O3 2.249(2) . ?
Cd1 O3 2.249(2) 4_755 ?
V1 O1 1.8057(18) . ?
V1 O2 1.8041(16) . ?
V1 O3 1.656(2) . ?
V1 O4 1.629(3) . ?

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
V1 Cs1 V1 85.24(3) 4_756 1_556 ?
Br1 Cs1 V1 84.999(16) . 1_556 ?
Br1 Cs1 V1 84.999(16) . 4_756 ?
O1 Cs1 V1 75.10(5) 6_666 4_756 ?
O1 Cs1 V1 75.10(5) 6_666 1_556 ?
O1 Cs1 Br1 152.74(7) 6_666 . ?
O2 Cs1 V1 91.29(7) 1_556 4_756 ?
O2 Cs1 V1 27.00(2) 1_556 1_556 ?
O2 Cs1 V1 91.29(7) 7_566 1_556 ?
O2 Cs1 V1 27.00(2) 7_566 4_756 ?
O2 Cs1 Br1 111.747(14) 7_566 . ?
O2 Cs1 Br1 111.747(15) 1_556 . ?
O2 Cs1 O1 51.55(4) 7_566 6_666 ?
O2 Cs1 O1 51.55(4) 1_556 6_666 ?
O2 Cs1 O2 84.84(11) 7_566 1_556 ?
O2 Cs1 O3 51.21(5) 1_556 1_556 ?
O2 Cs1 O3 91.34(8) 1_556 4_756 ?
O2 Cs1 O3 91.34(8) 7_566 1_556 ?
O2 Cs1 O3 51.21(5) 7_566 4_756 ?
O2 Cs1 O4 75.56(8) 1_556 6_665 ?
O2 Cs1 O4 115.07(6) 1_556 7_565 ?
O2 Cs1 O4 75.56(8) 7_566 7_565 ?
O2 Cs1 O4 115.07(6) 7_566 6_665 ?
O3 Cs1 V1 24.60(4) 1_556 1_556 ?
O3 Cs1 V1 75.11(5) 4_756 1_556 ?
O3 Cs1 V1 24.60(4) 4_756 4_756 ?
O3 Cs1 V1 75.11(5) 1_556 4_756 ?
O3 Cs1 Br1 62.25(5) 1_556 . ?
O3 Cs1 Br1 62.25(5) 4_756 . ?
O3 Cs1 O1 94.23(8) 4_756 6_666 ?
O3 Cs1 O1 94.23(8) 1_556 6_666 ?
O3 Cs1 O3 57.59(9) 4_756 1_556 ?
O3 Cs1 O4 162.60(8) 4_756 6_665 ?
O3 Cs1 O4 118.27(7) 1_556 6_665 ?
O3 Cs1 O4 118.27(7) 4_756 7_565 ?
O3 Cs1 O4 162.60(8) 1_556 7_565 ?
O4 Cs1 V1 145.57(6) 4_755 1_556 ?
O4 Cs1 V1 141.90(6) 7_565 1_556 ?
O4 Cs1 V1 145.56(6) . 4_756 ?
O4 Cs1 V1 70.40(6) 4_755 4_756 ?
O4 Cs1 V1 96.39(6) 6_665 1_556 ?
O4 Cs1 V1 96.39(6) 7_565 4_756 ?
O4 Cs1 V1 70.40(6) . 1_556 ?
O4 Cs1 V1 141.90(6) 6_665 4_756 ?
O4 Cs1 Br1 133.10(6) 6_665 . ?
O4 Cs1 Br1 69.38(6) 4_755 . ?
O4 Cs1 Br1 133.10(6) 7_565 . ?
O4 Cs1 Br1 69.38(6) . . ?
O4 Cs1 O1 119.05(6) 4_755 6_666 ?
O4 Cs1 O1 68.70(8) 7_565 6_666 ?
O4 Cs1 O1 119.05(6) . 6_666 ?
O4 Cs1 O1 68.70(8) 6_665 6_666 ?
O4 Cs1 O2 78.06(8) 4_755 7_566 ?
O4 Cs1 O2 161.63(8) . 7_566 ?
O4 Cs1 O2 78.06(8) . 1_556 ?
O4 Cs1 O2 161.63(8) 4_755 1_556 ?
O4 Cs1 O3 72.73(8) 4_755 4_756 ?
O4 Cs1 O3 121.91(7) . 4_756 ?
O4 Cs1 O3 121.91(7) 4_755 1_556 ?
O4 Cs1 O3 72.73(8) . 1_556 ?
O4 Cs1 O4 67.19(11) . 6_665 ?
O4 Cs1 O4 59.86(12) 7_565 6_665 ?
O4 Cs1 O4 117.90(12) . 4_755 ?
O4 Cs1 O4 117.85(9) 4_755 6_665 ?
O4 Cs1 O4 117.85(9) . 7_565 ?
O4 Cs1 O4 67.19(11) 4_755 7_565 ?
Cs3 Cs2 V1 85(10) 2_665 2_664 ?
Cs3 Cs2 V1 51(10) 2_665 2_665 ?
Cs3 Cs2 V1 95(10) 2_665 3_565 ?
Cs3 Cs2 V1 95(10) 2_665 . ?
Cs3 Cs2 V1 51(10) 2_665 4_655 ?
Cs3 Cs2 O1 74(10) 2_665 . ?
Cs3 Cs2 O1 74(10) 2_665 2_665 ?
Cs3 Cs2 O4 127(3) 2_665 3_564 ?
Cs3 Cs2 O4 73(10) 2_665 2_664 ?
Cs3 Cs2 O4 73(10) 2_665 4_654 ?
Cs3 Cs2 O4 127(3) 2_665 1_554 ?
V1 Cs2 V1 45.8(7) . 4_655 ?
V1 Cs2 V1 102.37(3) 3_565 2_664 ?
V1 Cs2 V1 179.9(18) . 2_664 ?
V1 Cs2 V1 77.7(14) . 3_565 ?
V1 Cs2 V1 45.8(7) 3_565 2_665 ?
V1 Cs2 V1 95.1(18) 4_655 3_565 ?
V1 Cs2 V1 134.21(2) 4_655 2_664 ?
V1 Cs2 V1 84.93(3) 2_665 2_664 ?
V1 Cs2 V1 77.7(14) 4_655 2_665 ?
V1 Cs2 V1 95.1(18) . 2_665 ?
O1 Cs2 V1 23.1(4) . . ?
O1 Cs2 V1 89(2) 2_665 4_655 ?
O1 Cs2 V1 89(2) . 2_665 ?
O1 Cs2 V1 89(2) . 3_565 ?
O1 Cs2 V1 23.1(4) 2_665 3_565 ?
O1 Cs2 V1 23.1(4) . 4_655 ?
O1 Cs2 V1 23.1(4) 2_665 2_665 ?
O1 Cs2 V1 156.87(6) . 2_664 ?
O1 Cs2 V1 90.8(3) 2_665 2_664 ?
O1 Cs2 V1 89(2) 2_665 . ?
O1 Cs2 O1 93(2) . 2_665 ?
O1 Cs2 O4 72.0(3) . 4_654 ?
O1 Cs2 O4 145.7(17) . 3_564 ?
O1 Cs2 O4 72.0(3) 2_665 3_564 ?
O1 Cs2 O4 145.7(17) . 2_664 ?
O1 Cs2 O4 145.7(17) 2_665 1_554 ?
O1 Cs2 O4 72.0(3) . 1_554 ?
O1 Cs2 O4 72.0(3) 2_665 2_664 ?
O1 Cs2 O4 145.7(17) 2_665 4_654 ?
O4 Cs2 V1 160(2) 4_654 3_565 ?
O4 Cs2 V1 64.4(6) 3_564 3_565 ?
O4 Cs2 V1 116(2) 1_554 2_664 ?
O4 Cs2 V1 64.4(6) 4_654 4_655 ?
O4 Cs2 V1 160(2) 2_664 . ?
O4 Cs2 V1 123.5(9) 2_664 4_655 ?
O4 Cs2 V1 92.7(16) 4_654 2_664 ?
O4 Cs2 V1 87.2(6) 4_654 . ?
O4 Cs2 V1 160(2) 3_564 4_655 ?
O4 Cs2 V1 87.2(6) 1_554 4_655 ?
O4 Cs2 V1 20.5(6) 2_664 2_664 ?
O4 Cs2 V1 160(2) 1_554 2_665 ?
O4 Cs2 V1 56.5(9) 3_564 2_664 ?
O4 Cs2 V1 87.2(6) 3_564 2_665 ?
O4 Cs2 V1 123.5(9) 3_564 . ?
O4 Cs2 V1 123.5(9) 4_654 2_665 ?
O4 Cs2 V1 87.2(6) 2_664 3_565 ?
O4 Cs2 V1 123.5(9) 1_554 3_565 ?
O4 Cs2 V1 64.4(6) 2_664 2_665 ?
O4 Cs2 V1 64.4(6) 1_554 . ?
O4 Cs2 O4 103.5(15) 1_554 3_564 ?
O4 Cs2 O4 59.2(7) 1_554 4_654 ?
O4 Cs2 O4 136(3) 3_564 4_654 ?
O4 Cs2 O4 59.2(7) 2_664 3_564 ?
O4 Cs2 O4 103.5(15) 2_664 4_654 ?
O4 Cs2 O4 136(3) 2_664 1_554 ?
Cs3 Cs3 V1 110.0(2) 2_665 . ?
Cs3 Cs3 V1 110.0(2) 2_665 3_565 ?
Cs3 Cs3 Br1 171.28(13) 2_665 1_554 ?
Cs3 Cs3 O1 85.2(3) 2_665 . ?
Cs3 Cs3 O1 85.2(3) 2_665 2_665 ?
Cs3 Cs3 O3 133.0(2) 2_665 3_565 ?
Cs3 Cs3 O3 133.0(2) 2_665 . ?
Cs3 Cs3 O4 115.1(3) 2_665 1_554 ?
Cs3 Cs3 O4 57.1(2) 2_665 2_664 ?
Cs3 Cs3 O4 115.1(3) 2_665 3_564 ?
Cs3 Cs3 O4 57.1(2) 2_665 4_654 ?
V1 Cs3 V1 81.7(2) . 3_565 ?
V1 Cs3 Br1 76.4(3) . 1_554 ?
V1 Cs3 Br1 76.4(3) 3_565 1_554 ?
O1 Cs3 V1 93.4(2) . 3_565 ?
O1 Cs3 V1 25.03(10) . . ?
O1 Cs3 V1 93.4(2) 2_665 . ?
O1 Cs3 V1 25.03(10) 2_665 3_565 ?
O1 Cs3 Br1 100.6(4) . 1_554 ?
O1 Cs3 Br1 100.6(4) 2_665 1_554 ?
O1 Cs3 O1 95.2(3) . 2_665 ?
O1 Cs3 O3 89.1(3) 2_665 . ?
O1 Cs3 O3 48.93(16) 2_665 3_565 ?
O1 Cs3 O3 48.93(16) . . ?
O1 Cs3 O3 89.1(3) . 3_565 ?
O1 Cs3 O4 70.36(16) 2_665 2_664 ?
O1 Cs3 O4 73.85(13) . 1_554 ?
O1 Cs3 O4 139.8(5) . 2_664 ?
O1 Cs3 O4 155.3(5) . 3_564 ?
O1 Cs3 O4 155.3(5) 2_665 1_554 ?
O1 Cs3 O4 70.36(16) . 4_654 ?
O1 Cs3 O4 139.8(5) 2_665 4_654 ?
O1 Cs3 O4 73.85(13) 2_665 3_564 ?
O3 Cs3 V1 69.8(2) . 3_565 ?
O3 Cs3 V1 69.8(2) 3_565 . ?
O3 Cs3 V1 23.95(7) . . ?
O3 Cs3 V1 23.95(7) 3_565 3_565 ?
O3 Cs3 Br1 54.2(2) 3_565 1_554 ?
O3 Cs3 Br1 54.2(2) . 1_554 ?
O3 Cs3 O3 51.5(2) . 3_565 ?
O4 Cs3 V1 67.18(16) 3_564 3_565 ?
O4 Cs3 V1 131.5(5) 3_564 . ?
O4 Cs3 V1 87.72(7) 2_664 3_565 ?
O4 Cs3 V1 159.1(3) 4_654 3_565 ?
O4 Cs3 V1 131.5(5) 1_554 3_565 ?
O4 Cs3 V1 67.18(16) 1_554 . ?
O4 Cs3 V1 159.1(3) 2_664 . ?
O4 Cs3 V1 87.72(7) 4_654 . ?
O4 Cs3 Br1 118.6(2) 2_664 1_554 ?
O4 Cs3 Br1 61.1(3) 1_554 1_554 ?
O4 Cs3 Br1 61.1(3) 3_564 1_554 ?
O4 Cs3 Br1 118.6(2) 4_654 1_554 ?
O4 Cs3 O3 105.98(10) 2_664 3_565 ?
O4 Cs3 O3 66.9(2) 1_554 . ?
O4 Cs3 O3 107.8(4) 3_564 . ?
O4 Cs3 O3 66.9(2) 3_564 3_565 ?
O4 Cs3 O3 157.2(3) 4_654 3_565 ?
O4 Cs3 O3 157.2(3) 2_664 . ?
O4 Cs3 O3 107.8(4) 1_554 3_565 ?
O4 Cs3 O3 105.98(10) 4_654 . ?
O4 Cs3 O4 58.00(14) 3_564 2_664 ?
O4 Cs3 O4 131.8(3) 1_554 2_664 ?
O4 Cs3 O4 96.3(4) 2_664 4_654 ?
O4 Cs3 O4 131.8(3) 3_564 4_654 ?
O4 Cs3 O4 106.9(4) 3_564 1_554 ?
O4 Cs3 O4 58.00(14) 1_554 4_654 ?
Cs1 Cd1 Cs1 109.51(3) 2_764 1_554 ?
Br1 Cd1 Cs1 125.243(15) . 2_764 ?
Br1 Cd1 Cs1 125.243(15) . 1_554 ?
Br1 Cd1 Cs1 54.757(15) 1_554 1_554 ?
Br1 Cd1 Cs1 54.757(15) 1_554 2_764 ?
Br1 Cd1 Br1 180.0 . 1_554 ?
O3 Cd1 Cs1 49.23(7) 4_755 1_554 ?
O3 Cd1 Cs1 49.23(7) 3_565 2_764 ?
O3 Cd1 Cs1 119.04(8) . 2_764 ?
O3 Cd1 Cs1 119.04(8) 2_765 1_554 ?
O3 Cd1 Cs1 49.23(7) . 1_554 ?
O3 Cd1 Cs1 49.23(7) 2_765 2_764 ?
O3 Cd1 Cs1 119.04(8) 3_565 1_554 ?
O3 Cd1 Cs1 119.04(8) 4_755 2_764 ?
O3 Cd1 Br1 98.35(8) . . ?
O3 Cd1 Br1 81.65(8) . 1_554 ?
O3 Cd1 Br1 81.65(8) 2_765 1_554 ?
O3 Cd1 Br1 98.35(8) 3_565 . ?
O3 Cd1 Br1 81.65(8) 4_755 1_554 ?
O3 Cd1 Br1 98.35(8) 4_755 . ?
O3 Cd1 Br1 98.35(8) 2_765 . ?
O3 Cd1 Br1 81.65(8) 3_565 1_554 ?
O3 Cd1 O3 163.31(15) . 2_765 ?
O3 Cd1 O3 88.37(14) 4_755 2_765 ?
O3 Cd1 O3 88.37(14) . 3_565 ?
O3 Cd1 O3 163.31(15) 3_565 4_755 ?
O3 Cd1 O3 89.22(14) 3_565 2_765 ?
O3 Cd1 O3 89.22(14) . 4_755 ?
Cs1 V1 Cs1 67.71(2) . 6_665 ?
Cs1 V1 Cs1 88.08(3) 6_664 6_665 ?
Cs1 V1 Cs1 70.57(2) 1_554 6_664 ?
Cs1 V1 Cs1 129.96(2) 1_554 6_665 ?
Cs1 V1 Cs1 91.74(3) 1_554 . ?
Cs1 V1 Cs1 129.85(2) 6_664 . ?
Cs1 V1 Cs2 85.4(8) 1_554 . ?
Cs1 V1 Cs2 133.0(4) 6_664 1_556 ?
Cs1 V1 Cs2 74.7(7) 6_665 1_556 ?
Cs1 V1 Cs2 150.9(4) . . ?
Cs1 V1 Cs2 83.5(8) . 1_556 ?
Cs1 V1 Cs2 133.8(4) 6_665 . ?
Cs1 V1 Cs2 150.6(3) 1_554 1_556 ?
Cs1 V1 Cs2 76.2(7) 6_664 . ?
Cs1 V1 Cs3 74.93(9) 6_665 1_556 ?
Cs1 V1 Cs3 80.02(19) . 1_556 ?
Cs1 V1 Cs3 136.8(2) 6_664 1_556 ?
Cs1 V1 Cs3 83.86(17) 1_554 . ?
Cs1 V1 Cs3 148.41(17) 1_554 1_556 ?
Cs1 V1 Cs3 78.31(12) 6_664 . ?
Cs1 V1 Cs3 148.05(18) . . ?
Cs2 V1 Cs2 84.93(3) . 1_556 ?
Cs3 V1 Cs1 136.6(2) . 6_665 ?
Cs3 V1 Cs2 3.1(2) . . ?
Cs3 V1 Cs2 85.0(10) . 1_556 ?
Cs3 V1 Cs2 3.9(5) 1_556 1_556 ?
Cs3 V1 Cs2 87.4(9) 1_556 . ?
Cs3 V1 Cs3 87.31(15) . 1_556 ?
O1 V1 Cs1 59.84(13) . 6_664 ?
O1 V1 Cs1 153.64(13) . . ?
O1 V1 Cs1 90.20(12) . 6_665 ?
O1 V1 Cs1 114.02(13) . 1_554 ?
O1 V1 Cs2 44.3(3) . . ?
O1 V1 Cs2 76.6(7) . 1_556 ?
O1 V1 Cs3 47.4(2) . . ?
O1 V1 Cs3 80.4(3) . 1_556 ?
O2 V1 Cs1 81.84(12) . . ?
O2 V1 Cs1 49.55(10) . 6_664 ?
O2 V1 Cs1 53.41(10) . 1_554 ?
O2 V1 Cs1 78.04(12) . 6_665 ?
O2 V1 Cs2 152.3(8) . 1_556 ?
O2 V1 Cs2 118.2(9) . . ?
O2 V1 Cs3 118.89(17) . . ?
O2 V1 Cs3 151.59(16) . 1_556 ?
O2 V1 O1 108.41(15) . . ?
O3 V1 Cs1 114.08(11) . 6_664 ?
O3 V1 Cs1 55.51(10) . 1_554 ?
O3 V1 Cs1 155.53(11) . 6_665 ?
O3 V1 Cs1 89.25(11) . . ?
O3 V1 Cs2 65.37(17) . . ?
O3 V1 Cs2 95.4(4) . 1_556 ?
O3 V1 Cs3 62.3(2) . . ?
O3 V1 Cs3 93.66(17) . 1_556 ?
O3 V1 O1 109.50(15) . . ?
O3 V1 O2 107.80(13) . . ?
O4 V1 Cs1 134.30(12) . 6_664 ?
O4 V1 Cs1 135.77(12) . 1_554 ?
O4 V1 Cs1 46.26(12) . 6_665 ?
O4 V1 Cs1 44.07(12) . . ?
O4 V1 Cs2 45.7(10) . 1_556 ?
O4 V1 Cs2 130.6(10) . . ?
O4 V1 Cs3 130.61(16) . . ?
O4 V1 Cs3 43.31(17) . 1_556 ?
O4 V1 O1 110.15(17) . . ?
O4 V1 O2 109.77(19) . . ?
O4 V1 O3 111.14(17) . . ?
Cs1 Br1 Cs1 160.32(3) 2_765 . ?
Cs1 Br1 Cs3 88.51(2) 2_765 2_766 ?
Cs1 Br1 Cs3 88.51(2) . 1_556 ?
Cs1 Br1 Cs3 88.51(2) 2_765 1_556 ?
Cs1 Br1 Cs3 88.51(2) . 2_766 ?
Cs3 Br1 Cs3 162.6(3) 2_766 1_556 ?
Cd1 Br1 Cs1 99.841(15) . 2_765 ?
Cd1 Br1 Cs1 80.159(15) 1_556 2_765 ?
Cd1 Br1 Cs1 80.159(15) 1_556 . ?
Cd1 Br1 Cs1 99.841(15) . . ?
Cd1 Br1 Cs3 81.28(13) 1_556 1_556 ?
Cd1 Br1 Cs3 98.72(13) . 1_556 ?
Cd1 Br1 Cs3 98.73(13) . 2_766 ?
Cd1 Br1 Cs3 81.28(13) 1_556 2_766 ?
Cd1 Br1 Cd1 180.0 . 1_556 ?
Cs2 O1 Cs1 99.2(12) . 6_664 ?
Cs3 O1 Cs1 100.70(16) 2_665 6_664 ?
Cs3 O1 Cs1 100.70(16) . 6_664 ?
Cs3 O1 Cs2 5.0(3) 2_665 . ?
Cs3 O1 Cs2 5.0(3) . . ?
Cs3 O1 Cs3 9.6(6) 2_665 . ?
V1 O1 Cs1 93.74(14) . 6_664 ?
V1 O1 Cs1 93.74(14) 4_655 6_664 ?
V1 O1 Cs2 112.5(2) . . ?
V1 O1 Cs2 112.5(2) 4_655 . ?
V1 O1 Cs3 117.0(3) 4_655 . ?
V1 O1 Cs3 107.6(3) . . ?
V1 O1 Cs3 117.0(3) . 2_665 ?
V1 O1 Cs3 107.6(3) 4_655 2_665 ?
V1 O1 V1 132.3(2) . 4_655 ?
Cs1 O2 Cs1 92.36(12) 6_664 1_554 ?
V1 O2 Cs1 99.59(8) . 1_554 ?
V1 O2 Cs1 99.59(8) 6_665 6_664 ?
V1 O2 Cs1 104.96(9) . 6_664 ?
V1 O2 Cs1 104.96(9) 6_665 1_554 ?
V1 O2 V1 144.3(3) 6_665 . ?
Cs1 O3 Cs3 101.52(15) 1_554 . ?
Cd1 O3 Cs1 99.47(9) . 1_554 ?
Cd1 O3 Cs3 105.19(18) . . ?
V1 O3 Cs1 99.89(12) . 1_554 ?
V1 O3 Cs3 93.8(2) . . ?
V1 O3 Cd1 149.46(18) . . ?
Cs1 O4 Cs1 92.02(8) . 6_665 ?
Cs1 O4 Cs2 101.6(8) 6_665 1_556 ?
Cs1 O4 Cs2 118.9(11) . 1_556 ?
Cs1 O4 Cs3 98.0(2) 6_665 2_666 ?
Cs1 O4 Cs3 114.2(3) . 1_556 ?
Cs1 O4 Cs3 120.6(2) . 2_666 ?
Cs2 O4 Cs3 3.7(3) 1_556 2_666 ?
Cs3 O4 Cs1 103.4(2) 1_556 6_665 ?
Cs3 O4 Cs2 4.8(8) 1_556 1_556 ?
Cs3 O4 Cs3 7.8(5) 1_556 2_666 ?
V1 O4 Cs1 112.77(15) . 6_665 ?
V1 O4 Cs1 114.57(16) . . ?
V1 O4 Cs2 113.8(15) . 1_556 ?
V1 O4 Cs3 116.6(2) . 1_556 ?
V1 O4 Cs3 114.57(19) . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
