# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_0
_database_code_depnum_ccdc_archive 'CCDC 2129940'
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br Cd2 Cl5 Cs2'
_chemical_formula_weight         747.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'

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

_cell_length_a                   7.4571(2)
_cell_length_b                   7.4571(2)
_cell_length_c                   12.5222(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     603.05(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4494
_cell_measurement_theta_min      3.1080
_cell_measurement_theta_max      26.3500

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    13.833
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6940
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         26.36
_reflns_number_total             271
_reflns_number_gt                265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+4.6693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         271
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_restrained_S_all      1.267
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.3333 0.6667 0.11709(6) 0.0170(3) Uani 1 6 d S . .
Br1 Br 0.16959(14) 0.3392(3) 0.2500 0.0279(5) Uani 0.33 4 d SP . .
Cl1 Cl 0.16959(14) 0.3392(3) 0.2500 0.0279(5) Uani 0.67 4 d SP . .
Cl2 Cl 0.0000 0.5000 0.0000 0.0283(6) Uani 1 4 d S . .
Cs1 Cs 0.6667 0.3333 0.2500 0.0303(4) Uani 1 12 d S . .
Cs2 Cs 0.0000 0.0000 0.0000 0.0367(4) Uani 1 12 d S . .


_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
Cd1 Cl2 2.6046(4) . ?
Cd1 Cl2 2.6046(4) 5_565 ?
Cd1 Cl2 2.6046(4) 3_665 ?
Cd1 Cl1 2.6912(15) 14_566 ?
Cd1 Br1 2.6912(15) 14_566 ?
Cd1 Cl1 2.6912(15) 3_665 ?
Cd1 Br1 2.6912(15) 3_665 ?
Cd1 Br1 2.6912(15) . ?
Cd1 Cd1 3.3285(16) 14_566 ?
Cd1 Cs2 4.5482(3) 1_565 ?
Cd1 Cs2 4.5482(3) . ?
Br1 Cd1 2.6912(15) 14_566 ?
Br1 Cs1 3.72874(11) . ?
Br1 Cs1 3.72877(10) 1_455 ?
Br1 Cs2 3.8208(11) . ?
Br1 Cs2 3.8208(11) 2 ?
Cl2 Cd1 2.6046(4) 13_565 ?
Cl2 Cs2 3.7286 1_565 ?
Cl2 Cs2 3.7286 . ?
Cl2 Cs1 3.79927(13) 1_455 ?
Cl2 Cs1 3.79927(12) 13_665 ?
Cs1 Cl1 3.7287 3_655 ?
Cs1 Br1 3.7287 3_655 ?
Cs1 Cl1 3.7287 1_655 ?
Cs1 Br1 3.7287 1_655 ?
Cs1 Cl1 3.72875(10) 14_556 ?
Cs1 Br1 3.72875(10) 14_556 ?
Cs1 Cl1 3.7287 14_666 ?
Cs1 Br1 3.7287 14_666 ?
Cs1 Cl1 3.72875(11) 3_665 ?
Cs1 Br1 3.72875(11) 3_665 ?
Cs2 Cl2 3.7286 3_665 ?
Cs2 Cl2 3.7286 3 ?
Cs2 Cl2 3.7286 5 ?
Cs2 Cl2 3.7286 5_455 ?
Cs2 Cl2 3.7286 1_545 ?
Cs2 Cl1 3.8208(11) 13 ?
Cs2 Br1 3.8208(11) 13 ?
Cs2 Cl1 3.8208(11) 14_556 ?
Cs2 Cl1 3.8208(11) 2_554 ?

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 Cd1 Cl2 91.41(2) . 5_565 ?
Cl2 Cd1 Cl2 91.41(2) . 3_665 ?
Cl2 Cd1 Cl2 91.41(2) 5_565 3_665 ?
Cl2 Cd1 Cl1 91.340(17) . 14_566 ?
Cl2 Cd1 Cl1 91.340(17) 5_565 14_566 ?
Cl2 Cd1 Cl1 176.06(4) 3_665 14_566 ?
Cl2 Cd1 Br1 91.340(17) . 14_566 ?
Cl2 Cd1 Br1 91.340(17) 5_565 14_566 ?
Cl2 Cd1 Br1 176.06(4) 3_665 14_566 ?
Cl1 Cd1 Br1 0.00(3) 14_566 14_566 ?
Cl2 Cd1 Cl1 176.06(4) . 3_665 ?
Cl2 Cd1 Cl1 91.340(17) 5_565 3_665 ?
Cl2 Cd1 Cl1 91.340(17) 3_665 3_665 ?
Cl1 Cd1 Cl1 85.78(4) 14_566 3_665 ?
Br1 Cd1 Cl1 85.78(4) 14_566 3_665 ?
Cl2 Cd1 Br1 176.06(4) . 3_665 ?
Cl2 Cd1 Br1 91.340(17) 5_565 3_665 ?
Cl2 Cd1 Br1 91.340(17) 3_665 3_665 ?
Cl1 Cd1 Br1 85.78(4) 14_566 3_665 ?
Br1 Cd1 Br1 85.78(4) 14_566 3_665 ?
Cl1 Cd1 Br1 0.00(5) 3_665 3_665 ?
Cl2 Cd1 Br1 91.340(17) . . ?
Cl2 Cd1 Br1 176.06(4) 5_565 . ?
Cl2 Cd1 Br1 91.340(17) 3_665 . ?
Cl1 Cd1 Br1 85.78(4) 14_566 . ?
Br1 Cd1 Br1 85.78(4) 14_566 . ?
Cl1 Cd1 Br1 85.78(4) 3_665 . ?
Br1 Cd1 Br1 85.78(4) 3_665 . ?
Cl2 Cd1 Cd1 124.261(14) . 14_566 ?
Cl2 Cd1 Cd1 124.261(14) 5_565 14_566 ?
Cl2 Cd1 Cd1 124.260(14) 3_665 14_566 ?
Cl1 Cd1 Cd1 51.80(3) 14_566 14_566 ?
Br1 Cd1 Cd1 51.80(3) 14_566 14_566 ?
Cl1 Cd1 Cd1 51.80(3) 3_665 14_566 ?
Br1 Cd1 Cd1 51.80(3) 3_665 14_566 ?
Br1 Cd1 Cd1 51.80(3) . 14_566 ?
Cl2 Cd1 Cs2 55.063(5) . 1_565 ?
Cl2 Cd1 Cs2 55.063(5) 5_565 1_565 ?
Cl2 Cd1 Cs2 126.93(2) 3_665 1_565 ?
Cl1 Cd1 Cs2 57.01(2) 14_566 1_565 ?
Br1 Cd1 Cs2 57.01(2) 14_566 1_565 ?
Cl1 Cd1 Cs2 124.842(6) 3_665 1_565 ?
Br1 Cd1 Cs2 124.842(6) 3_665 1_565 ?
Br1 Cd1 Cs2 124.842(6) . 1_565 ?
Cd1 Cd1 Cs2 108.808(9) 14_566 1_565 ?
Cl2 Cd1 Cs2 55.063(5) . . ?
Cl2 Cd1 Cs2 126.93(2) 5_565 . ?
Cl2 Cd1 Cs2 55.063(5) 3_665 . ?
Cl1 Cd1 Cs2 124.842(6) 14_566 . ?
Br1 Cd1 Cs2 124.842(6) 14_566 . ?
Cl1 Cd1 Cs2 124.842(6) 3_665 . ?
Br1 Cd1 Cs2 124.842(6) 3_665 . ?
Br1 Cd1 Cs2 57.01(2) . . ?
Cd1 Cd1 Cs2 108.807(9) 14_566 . ?
Cs2 Cd1 Cs2 110.127(9) 1_565 . ?
Cd1 Br1 Cd1 76.40(5) 14_566 . ?
Cd1 Br1 Cs1 90.46(2) 14_566 . ?
Cd1 Br1 Cs1 90.46(2) . . ?
Cd1 Br1 Cs1 90.46(2) 14_566 1_455 ?
Cd1 Br1 Cs1 90.46(2) . 1_455 ?
Cs1 Br1 Cs1 178.84(6) . 1_455 ?
Cd1 Br1 Cs2 163.18(5) 14_566 . ?
Cd1 Br1 Cs2 86.780(13) . . ?
Cs1 Br1 Cs2 89.667(16) . . ?
Cs1 Br1 Cs2 89.667(16) 1_455 . ?
Cd1 Br1 Cs2 86.781(13) 14_566 2 ?
Cd1 Br1 Cs2 163.18(5) . 2 ?
Cs1 Br1 Cs2 89.667(16) . 2 ?
Cs1 Br1 Cs2 89.667(16) 1_455 2 ?
Cs2 Br1 Cs2 110.04(5) . 2 ?
Cd1 Cl2 Cd1 180.0 . 13_565 ?
Cd1 Cl2 Cs2 90.0 . 1_565 ?
Cd1 Cl2 Cs2 90.0 13_565 1_565 ?
Cd1 Cl2 Cs2 90.0 . . ?
Cd1 Cl2 Cs2 90.0 13_565 . ?
Cs2 Cl2 Cs2 180.0 1_565 . ?
Cd1 Cl2 Cs1 90.254(15) . 1_455 ?
Cd1 Cl2 Cs1 89.747(14) 13_565 1_455 ?
Cs2 Cl2 Cs1 90.0 1_565 1_455 ?
Cs2 Cl2 Cs1 90.0 . 1_455 ?
Cd1 Cl2 Cs1 89.746(15) . 13_665 ?
Cd1 Cl2 Cs1 90.253(14) 13_565 13_665 ?
Cs2 Cl2 Cs1 90.0 1_565 13_665 ?
Cs2 Cl2 Cs1 90.0 . 13_665 ?
Cs1 Cl2 Cs1 180.0 1_455 13_665 ?
Cl1 Cs1 Br1 0.00(6) 3_655 3_655 ?
Cl1 Cs1 Cl1 61.16(6) 3_655 1_655 ?
Br1 Cs1 Cl1 61.16(6) 3_655 1_655 ?
Cl1 Cs1 Br1 61.16(6) 3_655 1_655 ?
Br1 Cs1 Br1 61.16(6) 3_655 1_655 ?
Cl1 Cs1 Br1 0.00(6) 1_655 1_655 ?
Cl1 Cs1 Cl1 58.84(6) 3_655 14_556 ?
Br1 Cs1 Cl1 58.84(6) 3_655 14_556 ?
Cl1 Cs1 Cl1 120.0 1_655 14_556 ?
Br1 Cs1 Cl1 120.0 1_655 14_556 ?
Cl1 Cs1 Br1 58.84(6) 3_655 14_556 ?
Br1 Cs1 Br1 58.84(6) 3_655 14_556 ?
Cl1 Cs1 Br1 120.0 1_655 14_556 ?
Br1 Cs1 Br1 120.0 1_655 14_556 ?
Cl1 Cs1 Br1 0.0 14_556 14_556 ?
Cl1 Cs1 Cl1 120.0 3_655 14_666 ?
Br1 Cs1 Cl1 120.0 3_655 14_666 ?
Cl1 Cs1 Cl1 58.84(6) 1_655 14_666 ?
Br1 Cs1 Cl1 58.84(6) 1_655 14_666 ?
Cl1 Cs1 Cl1 178.84(6) 14_556 14_666 ?
Br1 Cs1 Cl1 178.84(6) 14_556 14_666 ?
Cl1 Cs1 Br1 120.0 3_655 14_666 ?
Br1 Cs1 Br1 120.0 3_655 14_666 ?
Cl1 Cs1 Br1 58.84(6) 1_655 14_666 ?
Br1 Cs1 Br1 58.84(6) 1_655 14_666 ?
Cl1 Cs1 Br1 178.84(6) 14_556 14_666 ?
Br1 Cs1 Br1 178.84(6) 14_556 14_666 ?
Cl1 Cs1 Br1 0.0 14_666 14_666 ?
Cl1 Cs1 Cl1 178.84(6) 3_655 3_665 ?
Br1 Cs1 Cl1 178.84(6) 3_655 3_665 ?
Cl1 Cs1 Cl1 120.0 1_655 3_665 ?
Br1 Cs1 Cl1 120.0 1_655 3_665 ?
Cl1 Cs1 Cl1 120.000(1) 14_556 3_665 ?
Br1 Cs1 Cl1 120.000(1) 14_556 3_665 ?
Cl1 Cs1 Cl1 61.16(6) 14_666 3_665 ?
Br1 Cs1 Cl1 61.16(6) 14_666 3_665 ?
Cl1 Cs1 Br1 178.84(6) 3_655 3_665 ?
Br1 Cs1 Br1 178.84(6) 3_655 3_665 ?
Cl1 Cs1 Br1 120.0 1_655 3_665 ?
Br1 Cs1 Br1 120.0 1_655 3_665 ?
Cl1 Cs1 Br1 120.000(1) 14_556 3_665 ?
Br1 Cs1 Br1 120.000(1) 14_556 3_665 ?
Cl1 Cs1 Br1 61.16(6) 14_666 3_665 ?
Br1 Cs1 Br1 61.16(6) 14_666 3_665 ?
Cl1 Cs1 Br1 0.00(6) 3_665 3_665 ?
Cl1 Cs1 Br1 120.0 3_655 . ?
Br1 Cs1 Br1 120.0 3_655 . ?
Cl1 Cs1 Br1 178.84(6) 1_655 . ?
Br1 Cs1 Br1 178.84(6) 1_655 . ?
Cl1 Cs1 Br1 61.16(6) 14_556 . ?
Br1 Cs1 Br1 61.16(6) 14_556 . ?
Cl1 Cs1 Br1 120.0 14_666 . ?
Br1 Cs1 Br1 120.0 14_666 . ?
Cl1 Cs1 Br1 58.84(6) 3_665 . ?
Br1 Cs1 Br1 58.84(6) 3_665 . ?
Cl2 Cs2 Cl2 180.0 3_665 3 ?
Cl2 Cs2 Cl2 60.0 3_665 5 ?
Cl2 Cs2 Cl2 120.0 3 5 ?
Cl2 Cs2 Cl2 120.0 3_665 5_455 ?
Cl2 Cs2 Cl2 60.0 3 5_455 ?
Cl2 Cs2 Cl2 180.0 5 5_455 ?
Cl2 Cs2 Cl2 60.0 3_665 . ?
Cl2 Cs2 Cl2 120.0 3 . ?
Cl2 Cs2 Cl2 120.0 5 . ?
Cl2 Cs2 Cl2 60.0 5_455 . ?
Cl2 Cs2 Cl2 120.0 3_665 1_545 ?
Cl2 Cs2 Cl2 60.0 3 1_545 ?
Cl2 Cs2 Cl2 60.0 5 1_545 ?
Cl2 Cs2 Cl2 120.0 5_455 1_545 ?
Cl2 Cs2 Cl2 180.0 . 1_545 ?
Cl2 Cs2 Br1 60.232(18) 3_665 . ?
Cl2 Cs2 Br1 119.768(18) 3 . ?
Cl2 Cs2 Br1 90.0 5 . ?
Cl2 Cs2 Br1 90.0 5_455 . ?
Cl2 Cs2 Br1 60.232(18) . . ?
Cl2 Cs2 Br1 119.768(18) 1_545 . ?
Cl2 Cs2 Cl1 119.769(19) 3_665 13 ?
Cl2 Cs2 Cl1 60.231(18) 3 13 ?
Cl2 Cs2 Cl1 90.0 5 13 ?
Cl2 Cs2 Cl1 90.0 5_455 13 ?
Cl2 Cs2 Cl1 119.768(18) . 13 ?
Cl2 Cs2 Cl1 60.232(18) 1_545 13 ?
Br1 Cs2 Cl1 180.0 . 13 ?
Cl2 Cs2 Br1 119.769(19) 3_665 13 ?
Cl2 Cs2 Br1 60.231(18) 3 13 ?
Cl2 Cs2 Br1 90.0 5 13 ?
Cl2 Cs2 Br1 90.0 5_455 13 ?
Cl2 Cs2 Br1 119.768(18) . 13 ?
Cl2 Cs2 Br1 60.232(18) 1_545 13 ?
Br1 Cs2 Br1 180.0 . 13 ?
Cl1 Cs2 Br1 0.0 13 13 ?
Cl2 Cs2 Cl1 90.0 3_665 14_556 ?
Cl2 Cs2 Cl1 90.0 3 14_556 ?
Cl2 Cs2 Cl1 60.232(18) 5 14_556 ?
Cl2 Cs2 Cl1 119.768(18) 5_455 14_556 ?
Cl2 Cs2 Cl1 119.768(18) . 14_556 ?
Cl2 Cs2 Cl1 60.232(18) 1_545 14_556 ?
Br1 Cs2 Cl1 59.54(4) . 14_556 ?
Cl1 Cs2 Cl1 120.46(4) 13 14_556 ?
Br1 Cs2 Cl1 120.46(4) 13 14_556 ?
Cl2 Cs2 Cl1 90.0 3_665 2_554 ?
Cl2 Cs2 Cl1 90.0 3 2_554 ?
Cl2 Cs2 Cl1 119.768(18) 5 2_554 ?
Cl2 Cs2 Cl1 60.232(18) 5_455 2_554 ?
Cl2 Cs2 Cl1 60.232(18) . 2_554 ?
Cl2 Cs2 Cl1 119.768(18) 1_545 2_554 ?
Br1 Cs2 Cl1 120.46(4) . 2_554 ?
Cl1 Cs2 Cl1 59.54(4) 13 2_554 ?
Br1 Cs2 Cl1 59.54(4) 13 2_554 ?
Cl1 Cs2 Cl1 180.00(3) 14_556 2_554 ?

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
Cl2 Cd1 Br1 Cd1 -134.279(10) . . . 14_566 ?
Cl2 Cd1 Br1 Cd1 0.000(3) 5_565 . . 14_566 ?
Cl2 Cd1 Br1 Cd1 134.278(10) 3_665 . . 14_566 ?
Cl1 Cd1 Br1 Cd1 -43.034(17) 14_566 . . 14_566 ?
Br1 Cd1 Br1 Cd1 -43.034(17) 14_566 . . 14_566 ?
Cl1 Cd1 Br1 Cd1 43.032(17) 3_665 . . 14_566 ?
Br1 Cd1 Br1 Cd1 43.032(17) 3_665 . . 14_566 ?
Cs2 Cd1 Br1 Cd1 -87.25(2) 1_565 . . 14_566 ?
Cs2 Cd1 Br1 Cd1 180.0 . . . 14_566 ?
Cl2 Cd1 Br1 Cs1 135.36(2) . . . . ?
Cl2 Cd1 Br1 Cs1 -90.36(2) 5_565 . . . ?
Cl2 Cd1 Br1 Cs1 43.92(2) 3_665 . . . ?
Cl1 Cd1 Br1 Cs1 -133.392(9) 14_566 . . . ?
Br1 Cd1 Br1 Cs1 -133.392(9) 14_566 . . . ?
Cl1 Cd1 Br1 Cs1 -47.33(3) 3_665 . . . ?
Br1 Cd1 Br1 Cs1 -47.33(3) 3_665 . . . ?
Cd1 Cd1 Br1 Cs1 -90.359(18) 14_566 . . . ?
Cs2 Cd1 Br1 Cs1 -177.611(18) 1_565 . . . ?
Cs2 Cd1 Br1 Cs1 89.641(18) . . . . ?
Cl2 Cd1 Br1 Cs1 -43.92(2) . . . 1_455 ?
Cl2 Cd1 Br1 Cs1 90.359(15) 5_565 . . 1_455 ?
Cl2 Cd1 Br1 Cs1 -135.36(2) 3_665 . . 1_455 ?
Cl1 Cd1 Br1 Cs1 47.33(3) 14_566 . . 1_455 ?
Br1 Cd1 Br1 Cs1 47.33(3) 14_566 . . 1_455 ?
Cl1 Cd1 Br1 Cs1 133.392(9) 3_665 . . 1_455 ?
Br1 Cd1 Br1 Cs1 133.392(9) 3_665 . . 1_455 ?
Cd1 Cd1 Br1 Cs1 90.360(18) 14_566 . . 1_455 ?
Cs2 Cd1 Br1 Cs1 3.11(4) 1_565 . . 1_455 ?
Cs2 Cd1 Br1 Cs1 -89.641(18) . . . 1_455 ?
Cl2 Cd1 Br1 Cs2 45.722(10) . . . . ?
Cl2 Cd1 Br1 Cs2 180.000(3) 5_565 . . . ?
Cl2 Cd1 Br1 Cs2 -45.722(10) 3_665 . . . ?
Cl1 Cd1 Br1 Cs2 136.967(17) 14_566 . . . ?
Br1 Cd1 Br1 Cs2 136.967(17) 14_566 . . . ?
Cl1 Cd1 Br1 Cs2 -136.967(17) 3_665 . . . ?
Br1 Cd1 Br1 Cs2 -136.967(17) 3_665 . . . ?
Cd1 Cd1 Br1 Cs2 180.0 14_566 . . . ?
Cs2 Cd1 Br1 Cs2 92.75(2) 1_565 . . . ?
Cl2 Cd1 Br1 Cs2 -134.278(10) . . . 2 ?
Cl2 Cd1 Br1 Cs2 0.000(4) 5_565 . . 2 ?
Cl2 Cd1 Br1 Cs2 134.278(10) 3_665 . . 2 ?
Cl1 Cd1 Br1 Cs2 -43.033(17) 14_566 . . 2 ?
Br1 Cd1 Br1 Cs2 -43.033(17) 14_566 . . 2 ?
Cl1 Cd1 Br1 Cs2 43.033(17) 3_665 . . 2 ?
Br1 Cd1 Br1 Cs2 43.033(17) 3_665 . . 2 ?
Cd1 Cd1 Br1 Cs2 0.0 14_566 . . 2 ?
Cs2 Cd1 Br1 Cs2 -87.25(2) 1_565 . . 2 ?
Cs2 Cd1 Br1 Cs2 180.0 . . . 2 ?
Cl2 Cd1 Cl2 Cd1 -28(10) 5_565 . . 13_565 ?
Cl2 Cd1 Cl2 Cd1 -120(10) 3_665 . . 13_565 ?
Cl1 Cd1 Cl2 Cd1 63(10) 14_566 . . 13_565 ?
Br1 Cd1 Cl2 Cd1 63(10) 14_566 . . 13_565 ?
Cl1 Cd1 Cl2 Cd1 106(10) 3_665 . . 13_565 ?
Br1 Cd1 Cl2 Cd1 106(10) 3_665 . . 13_565 ?
Br1 Cd1 Cl2 Cd1 149(10) . . . 13_565 ?
Cd1 Cd1 Cl2 Cd1 106(10) 14_566 . . 13_565 ?
Cs2 Cd1 Cl2 Cd1 16(10) 1_565 . . 13_565 ?
Cs2 Cd1 Cl2 Cd1 -164(10) . . . 13_565 ?
Cl2 Cd1 Cl2 Cs2 -44.277(11) 5_565 . . 1_565 ?
Cl2 Cd1 Cl2 Cs2 -135.723(10) 3_665 . . 1_565 ?
Cl1 Cd1 Cl2 Cs2 47.10(2) 14_566 . . 1_565 ?
Br1 Cd1 Cl2 Cs2 47.10(2) 14_566 . . 1_565 ?
Cl1 Cd1 Cl2 Cs2 89.999(4) 3_665 . . 1_565 ?
Br1 Cd1 Cl2 Cs2 89.999(4) 3_665 . . 1_565 ?
Br1 Cd1 Cl2 Cs2 132.90(2) . . . 1_565 ?
Cd1 Cd1 Cl2 Cs2 90.0 14_566 . . 1_565 ?
Cs2 Cd1 Cl2 Cs2 180.0 . . . 1_565 ?
Cl2 Cd1 Cl2 Cs2 135.723(11) 5_565 . . . ?
Cl2 Cd1 Cl2 Cs2 44.277(11) 3_665 . . . ?
Cl1 Cd1 Cl2 Cs2 -132.90(2) 14_566 . . . ?
Br1 Cd1 Cl2 Cs2 -132.90(2) 14_566 . . . ?
Cl1 Cd1 Cl2 Cs2 -90.001(4) 3_665 . . . ?
Br1 Cd1 Cl2 Cs2 -90.001(4) 3_665 . . . ?
Br1 Cd1 Cl2 Cs2 -47.10(2) . . . . ?
Cd1 Cd1 Cl2 Cs2 -90.0 14_566 . . . ?
Cs2 Cd1 Cl2 Cs2 180.0 1_565 . . . ?
Cl2 Cd1 Cl2 Cs1 -134.276(11) 5_565 . . 1_455 ?
Cl2 Cd1 Cl2 Cs1 134.277(10) 3_665 . . 1_455 ?
Cl1 Cd1 Cl2 Cs1 -42.90(2) 14_566 . . 1_455 ?
Br1 Cd1 Cl2 Cs1 -42.90(2) 14_566 . . 1_455 ?
Cl1 Cd1 Cl2 Cs1 -0.001(4) 3_665 . . 1_455 ?
Br1 Cd1 Cl2 Cs1 -0.001(4) 3_665 . . 1_455 ?
Br1 Cd1 Cl2 Cs1 42.90(2) . . . 1_455 ?
Cd1 Cd1 Cl2 Cs1 0.0 14_566 . . 1_455 ?
Cs2 Cd1 Cl2 Cs1 -90.0 1_565 . . 1_455 ?
Cs2 Cd1 Cl2 Cs1 90.0 . . . 1_455 ?
Cl2 Cd1 Cl2 Cs1 45.724(11) 5_565 . . 13_665 ?
Cl2 Cd1 Cl2 Cs1 -45.723(11) 3_665 . . 13_665 ?
Cl1 Cd1 Cl2 Cs1 137.10(2) 14_566 . . 13_665 ?
Br1 Cd1 Cl2 Cs1 137.10(2) 14_566 . . 13_665 ?
Cl1 Cd1 Cl2 Cs1 179.999(4) 3_665 . . 13_665 ?
Br1 Cd1 Cl2 Cs1 179.999(4) 3_665 . . 13_665 ?
Br1 Cd1 Cl2 Cs1 -137.097(19) . . . 13_665 ?
Cd1 Cd1 Cl2 Cs1 180.0 14_566 . . 13_665 ?
Cs2 Cd1 Cl2 Cs1 90.0 1_565 . . 13_665 ?
Cs2 Cd1 Cl2 Cs1 -90.0 . . . 13_665 ?
Cd1 Br1 Cs1 Cl1 141.80(3) 14_566 . . 3_655 ?
Cd1 Br1 Cs1 Cl1 -141.80(3) . . . 3_655 ?
Cs1 Br1 Cs1 Cl1 0.0 1_455 . . 3_655 ?
Cs2 Br1 Cs1 Cl1 -55.02(2) . . . 3_655 ?
Cs2 Br1 Cs1 Cl1 55.02(2) 2 . . 3_655 ?
Cd1 Br1 Cs1 Br1 141.80(3) 14_566 . . 3_655 ?
Cd1 Br1 Cs1 Br1 -141.80(3) . . . 3_655 ?
Cs1 Br1 Cs1 Br1 0.0 1_455 . . 3_655 ?
Cs2 Br1 Cs1 Br1 -55.02(2) . . . 3_655 ?
Cs2 Br1 Cs1 Br1 55.02(2) 2 . . 3_655 ?
Cd1 Br1 Cs1 Cl1 -38.20(3) 14_566 . . 1_655 ?
Cd1 Br1 Cs1 Cl1 38.20(3) . . . 1_655 ?
Cs1 Br1 Cs1 Cl1 180.0 1_455 . . 1_655 ?
Cs2 Br1 Cs1 Cl1 124.98(2) . . . 1_655 ?
Cs2 Br1 Cs1 Cl1 -124.98(2) 2 . . 1_655 ?
Cd1 Br1 Cs1 Br1 -38.20(3) 14_566 . . 1_655 ?
Cd1 Br1 Cs1 Br1 38.20(3) . . . 1_655 ?
Cs1 Br1 Cs1 Br1 180.0 1_455 . . 1_655 ?
Cs2 Br1 Cs1 Br1 124.98(2) . . . 1_655 ?
Cs2 Br1 Cs1 Br1 -124.98(2) 2 . . 1_655 ?
Cd1 Br1 Cs1 Cl1 141.80(3) 14_566 . . 14_556 ?
Cd1 Br1 Cs1 Cl1 -141.80(3) . . . 14_556 ?
Cs1 Br1 Cs1 Cl1 0.0 1_455 . . 14_556 ?
Cs2 Br1 Cs1 Cl1 -55.02(2) . . . 14_556 ?
Cs2 Br1 Cs1 Cl1 55.02(2) 2 . . 14_556 ?
Cd1 Br1 Cs1 Br1 141.80(3) 14_566 . . 14_556 ?
Cd1 Br1 Cs1 Br1 -141.80(3) . . . 14_556 ?
Cs1 Br1 Cs1 Br1 0.0 1_455 . . 14_556 ?
Cs2 Br1 Cs1 Br1 -55.02(2) . . . 14_556 ?
Cs2 Br1 Cs1 Br1 55.02(2) 2 . . 14_556 ?
Cd1 Br1 Cs1 Cl1 -38.20(3) 14_566 . . 14_666 ?
Cd1 Br1 Cs1 Cl1 38.20(3) . . . 14_666 ?
Cs1 Br1 Cs1 Cl1 180.0 1_455 . . 14_666 ?
Cs2 Br1 Cs1 Cl1 124.98(2) . . . 14_666 ?
Cs2 Br1 Cs1 Cl1 -124.98(2) 2 . . 14_666 ?
Cd1 Br1 Cs1 Br1 -38.20(3) 14_566 . . 14_666 ?
Cd1 Br1 Cs1 Br1 38.20(3) . . . 14_666 ?
Cs1 Br1 Cs1 Br1 180.0 1_455 . . 14_666 ?
Cs2 Br1 Cs1 Br1 124.98(2) . . . 14_666 ?
Cs2 Br1 Cs1 Br1 -124.98(2) 2 . . 14_666 ?
Cd1 Br1 Cs1 Cl1 -38.20(3) 14_566 . . 3_665 ?
Cd1 Br1 Cs1 Cl1 38.20(3) . . . 3_665 ?
Cs1 Br1 Cs1 Cl1 180.0 1_455 . . 3_665 ?
Cs2 Br1 Cs1 Cl1 124.98(2) . . . 3_665 ?
Cs2 Br1 Cs1 Cl1 -124.98(2) 2 . . 3_665 ?
Cd1 Br1 Cs1 Br1 -38.20(3) 14_566 . . 3_665 ?
Cd1 Br1 Cs1 Br1 38.20(3) . . . 3_665 ?
Cs1 Br1 Cs1 Br1 180.0 1_455 . . 3_665 ?
Cs2 Br1 Cs1 Br1 124.98(2) . . . 3_665 ?
Cs2 Br1 Cs1 Br1 -124.98(2) 2 . . 3_665 ?
Cd1 Cl2 Cs2 Cl2 -34.260(14) . . . 3_665 ?
Cd1 Cl2 Cs2 Cl2 145.739(14) 13_565 . . 3_665 ?
Cs2 Cl2 Cs2 Cl2 0.0 1_565 . . 3_665 ?
Cs1 Cl2 Cs2 Cl2 -124.514(1) 1_455 . . 3_665 ?
Cs1 Cl2 Cs2 Cl2 55.486(1) 13_665 . . 3_665 ?
Cd1 Cl2 Cs2 Cl2 145.740(14) . . . 3 ?
Cd1 Cl2 Cs2 Cl2 -34.261(14) 13_565 . . 3 ?
Cs2 Cl2 Cs2 Cl2 0.0 1_565 . . 3 ?
Cs1 Cl2 Cs2 Cl2 55.486(1) 1_455 . . 3 ?
Cs1 Cl2 Cs2 Cl2 -124.514(1) 13_665 . . 3 ?
Cd1 Cl2 Cs2 Cl2 -34.260(14) . . . 5 ?
Cd1 Cl2 Cs2 Cl2 145.739(14) 13_565 . . 5 ?
Cs2 Cl2 Cs2 Cl2 0.0 1_565 . . 5 ?
Cs1 Cl2 Cs2 Cl2 -124.514(1) 1_455 . . 5 ?
Cs1 Cl2 Cs2 Cl2 55.486(1) 13_665 . . 5 ?
Cd1 Cl2 Cs2 Cl2 145.740(14) . . . 5_455 ?
Cd1 Cl2 Cs2 Cl2 -34.261(14) 13_565 . . 5_455 ?
Cs2 Cl2 Cs2 Cl2 0.0 1_565 . . 5_455 ?
Cs1 Cl2 Cs2 Cl2 55.486(1) 1_455 . . 5_455 ?
Cs1 Cl2 Cs2 Cl2 -124.514(1) 13_665 . . 5_455 ?
Cd1 Cl2 Cs2 Cl2 0.0 . . . 1_545 ?
Cd1 Cl2 Cs2 Cl2 0.0 13_565 . . 1_545 ?
Cs2 Cl2 Cs2 Cl2 0.0 1_565 . . 1_545 ?
Cs1 Cl2 Cs2 Cl2 0.0 1_455 . . 1_545 ?
Cs1 Cl2 Cs2 Cl2 0.0 13_665 . . 1_545 ?
Cd1 Cl2 Cs2 Br1 36.46(2) . . . . ?
Cd1 Cl2 Cs2 Br1 -143.54(2) 13_565 . . . ?
Cs2 Cl2 Cs2 Br1 0.0 1_565 . . . ?
Cs1 Cl2 Cs2 Br1 -53.797(15) 1_455 . . . ?
Cs1 Cl2 Cs2 Br1 126.203(15) 13_665 . . . ?
Cd1 Cl2 Cs2 Cl1 -143.54(2) . . . 13 ?
Cd1 Cl2 Cs2 Cl1 36.46(2) 13_565 . . 13 ?
Cs2 Cl2 Cs2 Cl1 0.0 1_565 . . 13 ?
Cs1 Cl2 Cs2 Cl1 126.203(15) 1_455 . . 13 ?
Cs1 Cl2 Cs2 Cl1 -53.797(15) 13_665 . . 13 ?
Cd1 Cl2 Cs2 Br1 -143.54(2) . . . 13 ?
Cd1 Cl2 Cs2 Br1 36.46(2) 13_565 . . 13 ?
Cs2 Cl2 Cs2 Br1 0.0 1_565 . . 13 ?
Cs1 Cl2 Cs2 Br1 126.203(15) 1_455 . . 13 ?
Cs1 Cl2 Cs2 Br1 -53.797(15) 13_665 . . 13 ?
Cd1 Cl2 Cs2 Cl1 36.46(2) . . . 14_556 ?
Cd1 Cl2 Cs2 Cl1 -143.54(2) 13_565 . . 14_556 ?
Cs2 Cl2 Cs2 Cl1 0.0 1_565 . . 14_556 ?
Cs1 Cl2 Cs2 Cl1 -53.797(15) 1_455 . . 14_556 ?
Cs1 Cl2 Cs2 Cl1 126.203(15) 13_665 . . 14_556 ?
Cd1 Cl2 Cs2 Cl1 -143.54(2) . . . 2_554 ?
Cd1 Cl2 Cs2 Cl1 36.46(2) 13_565 . . 2_554 ?
Cs2 Cl2 Cs2 Cl1 0.0 1_565 . . 2_554 ?
Cs1 Cl2 Cs2 Cl1 126.203(15) 1_455 . . 2_554 ?
Cs1 Cl2 Cs2 Cl1 -53.797(15) 13_665 . . 2_554 ?
Cd1 Br1 Cs2 Cl2 35.169(7) 14_566 . . 3_665 ?
Cd1 Br1 Cs2 Cl2 35.170(7) . . . 3_665 ?
Cs1 Br1 Cs2 Cl2 -55.305(16) . . . 3_665 ?
Cs1 Br1 Cs2 Cl2 125.65(3) 1_455 . . 3_665 ?
Cs2 Br1 Cs2 Cl2 -144.830(8) 2 . . 3_665 ?
Cd1 Br1 Cs2 Cl2 -144.831(7) 14_566 . . 3 ?
Cd1 Br1 Cs2 Cl2 -144.830(7) . . . 3 ?
Cs1 Br1 Cs2 Cl2 124.695(16) . . . 3 ?
Cs1 Br1 Cs2 Cl2 -54.35(3) 1_455 . . 3 ?
Cs2 Br1 Cs2 Cl2 35.170(8) 2 . . 3 ?
Cd1 Br1 Cs2 Cl2 90.0 14_566 . . 5 ?
Cd1 Br1 Cs2 Cl2 90.0 . . . 5 ?
Cs1 Br1 Cs2 Cl2 -0.48(2) . . . 5 ?
Cs1 Br1 Cs2 Cl2 -179.52(2) 1_455 . . 5 ?
Cs2 Br1 Cs2 Cl2 -90.0 2 . . 5 ?
Cd1 Br1 Cs2 Cl2 -90.0 14_566 . . 5_455 ?
Cd1 Br1 Cs2 Cl2 -90.0 . . . 5_455 ?
Cs1 Br1 Cs2 Cl2 179.52(2) . . . 5_455 ?
Cs1 Br1 Cs2 Cl2 0.48(2) 1_455 . . 5_455 ?
Cs2 Br1 Cs2 Cl2 90.0 2 . . 5_455 ?
Cd1 Br1 Cs2 Cl2 -35.172(7) 14_566 . . . ?
Cd1 Br1 Cs2 Cl2 -35.170(7) . . . . ?
Cs1 Br1 Cs2 Cl2 -125.65(3) . . . . ?
Cs1 Br1 Cs2 Cl2 55.305(16) 1_455 . . . ?
Cs2 Br1 Cs2 Cl2 144.830(7) 2 . . . ?
Cd1 Br1 Cs2 Cl2 144.828(7) 14_566 . . 1_545 ?
Cd1 Br1 Cs2 Cl2 144.830(7) . . . 1_545 ?
Cs1 Br1 Cs2 Cl2 54.35(3) . . . 1_545 ?
Cs1 Br1 Cs2 Cl2 -124.695(16) 1_455 . . 1_545 ?
Cs2 Br1 Cs2 Cl2 -35.170(7) 2 . . 1_545 ?
Cd1 Br1 Cs2 Cl1 -113(56) 14_566 . . 13 ?
Cd1 Br1 Cs2 Cl1 -113(56) . . . 13 ?
Cs1 Br1 Cs2 Cl1 157(56) . . . 13 ?
Cs1 Br1 Cs2 Cl1 -22(56) 1_455 . . 13 ?
Cs2 Br1 Cs2 Cl1 67(56) 2 . . 13 ?
Cd1 Br1 Cs2 Br1 -113(56) 14_566 . . 13 ?
Cd1 Br1 Cs2 Br1 -113(56) . . . 13 ?
Cs1 Br1 Cs2 Br1 157(56) . . . 13 ?
Cs1 Br1 Cs2 Br1 -22(56) 1_455 . . 13 ?
Cs2 Br1 Cs2 Br1 67(56) 2 . . 13 ?
Cd1 Br1 Cs2 Cl1 144.828(7) 14_566 . . 14_556 ?
Cd1 Br1 Cs2 Cl1 144.830(7) . . . 14_556 ?
Cs1 Br1 Cs2 Cl1 54.35(3) . . . 14_556 ?
Cs1 Br1 Cs2 Cl1 -124.695(16) 1_455 . . 14_556 ?
Cs2 Br1 Cs2 Cl1 -35.170(7) 2 . . 14_556 ?
Cd1 Br1 Cs2 Cl1 -35.172(7) 14_566 . . 2_554 ?
Cd1 Br1 Cs2 Cl1 -35.170(8) . . . 2_554 ?
Cs1 Br1 Cs2 Cl1 -125.65(3) . . . 2_554 ?
Cs1 Br1 Cs2 Cl1 55.305(16) 1_455 . . 2_554 ?
Cs2 Br1 Cs2 Cl1 144.830(7) 2 . . 2_554 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.593
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.201
