# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2222
_database_code_depnum_ccdc_archive 'CCDC 2358225'
loop_
_audit_author_name
_audit_author_address
'Yingying Kong'
;ZhengZhou University
China
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs Hg2 I5'
_chemical_formula_sum            'Cs Hg2 I5'
_chemical_formula_weight         1168.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8094(14)
_cell_length_b                   11.4931(17)
_cell_length_c                   14.075(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.073(6)
_cell_angle_gamma                90
_cell_volume                     1362.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.645
_cell_measurement_theta_min      2.330
_shelx_estimated_absorpt_T_max   0.108
_shelx_estimated_absorpt_T_min   0.044
_exptl_absorpt_coefficient_mu    36.418
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.6596.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6897
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1927
_reflns_number_total             2962
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.992
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.420
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.055
_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)+(0.0402P)²+43.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Hg1(0.5) Hg2(0.5) Hg3(0.5) Hg4(0.5)
;
_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 1.05757(19) 0.24692(13) 0.87918(11) 0.0491(4) Uani 1 1 d . . . . .
Hg1 Hg 0.4540(2) 0.4750(2) 0.14859(19) 0.0654(7) Uani 0.5 1 d . . P . .
Hg2 Hg 0.48076(19) 0.42143(17) 0.23112(15) 0.0482(5) Uani 0.5 1 d . . P . .
Hg3 Hg 0.6666(2) 0.3120(3) 0.54529(19) 0.0535(6) Uani 0.5 1 d . . P . .
Hg4 Hg 0.6612(2) 0.3806(2) 0.55151(19) 0.0493(6) Uani 0.5 1 d . . P . .
I1 I 0.16374(14) 0.43887(11) 0.14027(11) 0.0362(3) Uani 1 1 d . . . . .
I2 I 0.72194(18) 0.43403(13) 0.13590(11) 0.0451(4) Uani 1 1 d . . . . .
I3 I 0.5574(3) 0.24635(13) 0.36196(13) 0.0722(6) Uani 1 1 d . . . . .
I4 I 0.40091(14) 0.39488(11) 0.60161(10) 0.0317(3) Uani 1 1 d . . . . .
I5 I 0.96558(14) 0.40044(11) 0.62015(9) 0.0324(3) 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 I1 4.075(2) 3_666 ?
Cs1 I1 4.312(2) 4_666 ?
Cs1 I1 4.151(2) 1_656 ?
Cs1 I2 4.341(2) 4_566 ?
Cs1 I2 4.184(2) 3_766 ?
Cs1 I3 4.342(3) 4_566 ?
Cs1 I4 4.0057(19) 4_666 ?
Cs1 I5 4.079(2) 4_566 ?
Cs1 I5 3.988(2) 2_746 ?
Cs1 I5 3.915(2) . ?
Hg1 Hg2 1.274(3) . ?
Hg1 I1 2.559(2) . ?
Hg1 I2 2.465(2) . ?
Hg1 I3 3.122(3) 2_655 ?
Hg2 I1 2.716(2) . ?
Hg2 I2 2.829(2) . ?
Hg2 I3 2.677(3) . ?
Hg2 I4 3.106(2) 3_666 ?
Hg3 Hg4 0.796(3) . ?
Hg3 I2 3.082(3) 4_566 ?
Hg3 I3 2.588(3) . ?
Hg3 I4 2.847(3) . ?
Hg3 I5 2.729(2) . ?
Hg4 I3 2.984(3) . ?
Hg4 I4 3.303(3) 3_666 ?
Hg4 I4 2.594(3) . ?
Hg4 I5 2.580(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Cs1 I1 64.37(4) 3_666 1_656 ?
I1 Cs1 I1 155.46(5) 1_656 4_666 ?
I1 Cs1 I1 126.55(4) 3_666 4_666 ?
I1 Cs1 I2 55.94(4) 3_666 3_766 ?
I1 Cs1 I2 99.78(4) 3_666 4_566 ?
I1 Cs1 I2 53.20(3) 4_666 4_566 ?
I1 Cs1 I2 151.31(5) 1_656 4_566 ?
I1 Cs1 I2 65.91(4) 1_656 3_766 ?
I1 Cs1 I3 90.07(4) 1_656 4_566 ?
I1 Cs1 I3 61.50(3) 3_666 4_566 ?
I1 Cs1 I3 114.47(4) 4_666 4_566 ?
I1 Cs1 I5 102.47(5) 3_666 4_566 ?
I2 Cs1 I1 100.62(5) 3_766 4_666 ?
I2 Cs1 I2 126.77(4) 3_766 4_566 ?
I2 Cs1 I3 61.28(4) 4_566 4_566 ?
I2 Cs1 I3 117.40(4) 3_766 4_566 ?
I4 Cs1 I1 66.55(3) 4_666 1_656 ?
I4 Cs1 I1 96.96(4) 4_666 4_666 ?
I4 Cs1 I1 130.52(5) 4_666 3_666 ?
I4 Cs1 I2 127.20(4) 4_666 4_566 ?
I4 Cs1 I2 98.11(4) 4_666 3_766 ?
I4 Cs1 I3 124.88(5) 4_666 4_566 ?
I4 Cs1 I5 58.00(3) 4_666 4_566 ?
I5 Cs1 I1 125.76(4) 4_566 4_666 ?
I5 Cs1 I1 61.98(3) 2_746 4_666 ?
I5 Cs1 I1 121.08(5) . 1_656 ?
I5 Cs1 I1 62.14(4) 4_566 1_656 ?
I5 Cs1 I1 64.78(4) . 3_666 ?
I5 Cs1 I1 149.48(5) 2_746 3_666 ?
I5 Cs1 I1 121.81(4) 2_746 1_656 ?
I5 Cs1 I1 61.96(4) . 4_666 ?
I5 Cs1 I2 61.97(4) . 3_766 ?
I5 Cs1 I2 101.62(4) 4_566 4_566 ?
I5 Cs1 I2 60.00(3) 2_746 4_566 ?
I5 Cs1 I2 154.18(5) 2_746 3_766 ?
I5 Cs1 I2 64.82(4) . 4_566 ?
I5 Cs1 I2 127.92(5) 4_566 3_766 ?
I5 Cs1 I3 88.06(4) 2_746 4_566 ?
I5 Cs1 I3 66.91(4) 4_566 4_566 ?
I5 Cs1 I3 90.62(4) . 4_566 ?
I5 Cs1 I4 67.62(3) 2_746 4_666 ?
I5 Cs1 I4 144.44(5) . 4_666 ?
I5 Cs1 I5 117.10(4) . 2_746 ?
I5 Cs1 I5 63.94(4) 2_746 4_566 ?
I5 Cs1 I5 157.52(6) . 4_566 ?
Hg2 Hg1 I1 83.01(13) . . ?
Hg2 Hg1 I2 92.78(13) . . ?
Hg2 Hg1 I3 121.41(18) . 2_655 ?
I1 Hg1 I3 98.19(9) . 2_655 ?
I2 Hg1 I1 158.60(12) . . ?
I2 Hg1 I3 101.86(9) . 2_655 ?
Hg1 Hg2 I1 69.24(11) . . ?
Hg1 Hg2 I2 60.48(12) . . ?
Hg1 Hg2 I3 158.81(18) . . ?
Hg1 Hg2 I4 107.07(16) . 3_666 ?
I1 Hg2 I2 125.77(9) . . ?
I1 Hg2 I4 112.12(8) . 3_666 ?
I2 Hg2 I4 101.11(6) . 3_666 ?
I3 Hg2 I1 113.33(9) . . ?
I3 Hg2 I2 106.96(8) . . ?
I3 Hg2 I4 91.65(7) . 3_666 ?
Hg4 Hg3 I2 150.5(4) . 4_566 ?
Hg4 Hg3 I3 112.4(3) . . ?
Hg4 Hg3 I4 63.7(3) . . ?
Hg4 Hg3 I5 70.8(2) . . ?
I3 Hg3 I2 96.45(9) . 4_566 ?
I3 Hg3 I4 106.24(9) . . ?
I3 Hg3 I5 121.86(11) . . ?
I4 Hg3 I2 103.58(9) . 4_566 ?
I5 Hg3 I2 99.47(8) . 4_566 ?
I5 Hg3 I4 123.17(10) . . ?
Hg3 Hg4 I3 53.3(3) . . ?
Hg3 Hg4 I4 100.3(3) . . ?
Hg3 Hg4 I4 134.9(3) . 3_666 ?
Hg3 Hg4 I5 92.2(3) . . ?
I3 Hg4 I4 82.64(7) . 3_666 ?
I4 Hg4 I3 102.27(8) . . ?
I4 Hg4 I4 97.91(8) . 3_666 ?
I5 Hg4 I3 113.12(11) . . ?
I5 Hg4 I4 97.47(8) . 3_666 ?
I5 Hg4 I4 142.85(12) . . ?
Cs1 I1 Cs1 115.63(4) 3_666 1_454 ?
Cs1 I1 Cs1 112.53(3) 1_454 4_465 ?
Cs1 I1 Cs1 106.40(4) 3_666 4_465 ?
Hg1 I1 Cs1 119.17(7) . 4_465 ?
Hg1 I1 Cs1 95.12(7) . 1_454 ?
Hg1 I1 Cs1 108.12(7) . 3_666 ?
Hg1 I1 Hg2 27.75(7) . . ?
Hg2 I1 Cs1 91.42(6) . 4_465 ?
Hg2 I1 Cs1 108.11(6) . 1_454 ?
Hg2 I1 Cs1 120.17(6) . 3_666 ?
Cs1 I2 Cs1 103.95(4) 3_766 4_565 ?
Hg1 I2 Cs1 107.75(8) . 3_766 ?
Hg1 I2 Cs1 118.65(8) . 4_565 ?
Hg1 I2 Hg2 26.74(7) . . ?
Hg1 I2 Hg3 99.62(8) . 4_565 ?
Hg2 I2 Cs1 91.96(6) . 4_565 ?
Hg2 I2 Cs1 119.56(6) . 3_766 ?
Hg2 I2 Hg3 95.72(7) . 4_565 ?
Hg3 I2 Cs1 143.38(7) 4_565 3_766 ?
Hg3 I2 Cs1 82.83(6) 4_565 4_565 ?
Hg1 I3 Cs1 92.19(7) 2_645 4_565 ?
Hg2 I3 Cs1 94.11(7) . 4_565 ?
Hg2 I3 Hg1 136.05(9) . 2_645 ?
Hg2 I3 Hg4 100.12(8) . . ?
Hg3 I3 Cs1 82.23(8) . 4_565 ?
Hg3 I3 Hg1 109.64(10) . 2_645 ?
Hg3 I3 Hg2 114.30(10) . . ?
Hg3 I3 Hg4 14.27(7) . . ?
Hg4 I3 Cs1 84.33(7) . 4_565 ?
Hg4 I3 Hg1 123.79(9) . 2_645 ?
Hg2 I4 Cs1 151.33(6) 3_666 4_465 ?
Hg2 I4 Hg4 85.30(7) 3_666 3_666 ?
Hg3 I4 Cs1 98.06(6) . 4_465 ?
Hg3 I4 Hg2 108.54(7) . 3_666 ?
Hg3 I4 Hg4 94.12(9) . 3_666 ?
Hg4 I4 Cs1 106.65(7) . 4_465 ?
Hg4 I4 Cs1 82.27(5) 3_666 4_465 ?
Hg4 I4 Hg2 97.03(7) . 3_666 ?
Hg4 I4 Hg3 15.96(6) . . ?
Hg4 I4 Hg4 82.09(8) . 3_666 ?
Cs1 I5 Cs1 116.06(4) 2_756 4_565 ?
Cs1 I5 Cs1 116.40(4) . 2_756 ?
Cs1 I5 Cs1 123.35(4) . 4_565 ?
Hg3 I5 Cs1 85.94(6) . 4_565 ?
Hg3 I5 Cs1 95.98(7) . . ?
Hg3 I5 Cs1 109.18(7) . 2_756 ?
Hg4 I5 Cs1 95.18(7) . 4_565 ?
Hg4 I5 Cs1 102.54(7) . . ?
Hg4 I5 Cs1 92.35(7) . 2_756 ?
Hg4 I5 Hg3 16.94(6) . . ?

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
I1 Hg1 Hg2 I2 158.93(11) . . . . ?
I1 Hg1 Hg2 I3 101.2(4) . . . . ?
I1 Hg1 Hg2 I4 -107.75(9) . . . 3_666 ?
I2 Hg1 Hg2 I1 -158.93(11) . . . . ?
I2 Hg1 Hg2 I3 -57.8(4) . . . . ?
I2 Hg1 Hg2 I4 93.31(10) . . . 3_666 ?
I2 Hg3 Hg4 I3 -167.7(7) 4_566 . . . ?
I2 Hg3 Hg4 I4 -70.0(5) 4_566 . . . ?
I2 Hg3 Hg4 I4 177.7(2) 4_566 . . 3_666 ?
I2 Hg3 Hg4 I5 74.9(5) 4_566 . . . ?
I3 Hg1 Hg2 I1 95.36(13) 2_655 . . . ?
I3 Hg1 Hg2 I2 -105.71(14) 2_655 . . . ?
I3 Hg1 Hg2 I3 -163.5(3) 2_655 . . . ?
I3 Hg1 Hg2 I4 -12.39(17) 2_655 . . 3_666 ?
I3 Hg3 Hg4 I4 -14.6(4) . . . 3_666 ?
I3 Hg3 Hg4 I4 97.7(2) . . . . ?
I3 Hg3 Hg4 I5 -117.45(15) . . . . ?
I4 Hg3 Hg4 I3 -97.7(2) . . . . ?
I4 Hg3 Hg4 I4 -112.3(3) . . . 3_666 ?
I4 Hg3 Hg4 I5 144.88(17) . . . . ?
I5 Hg3 Hg4 I3 117.45(15) . . . . ?
I5 Hg3 Hg4 I4 -144.88(17) . . . . ?
I5 Hg3 Hg4 I4 102.9(3) . . . 3_666 ?

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

data_chi
_database_code_depnum_ccdc_archive 'CCDC 2358226'
loop_
_audit_author_name
_audit_author_address
'Yingying Kong'
;ZhengZhou University
China
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs Hg1.997 I5'
_chemical_formula_sum            'Cs Hg2 I5'
_chemical_formula_weight         1168.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0019(16)
_cell_length_b                   11.4545(14)
_cell_length_c                   19.067(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.911(4)
_cell_angle_gamma                90
_cell_volume                     2702.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.197
_shelx_estimated_absorpt_T_max   0.073
_shelx_estimated_absorpt_T_min   0.048
_exptl_absorpt_coefficient_mu    36.718
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.6411.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71018
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5685
_reflns_number_total             6199
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.867
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.000141(13)
_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   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+17.1844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0449
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.64786(4) 0.74539(3) 0.53172(3) 0.02503(9) Uani 1 1 d . . . . .
Cs2 Cs 0.84940(4) 0.23985(3) -0.02569(3) 0.03025(10) Uani 1 1 d . . . . .
Hg1 Hg 0.4891(7) 0.4131(9) 0.2635(5) 0.0267(11) Uani 0.346(18) 1 d . . . . .
Hg2 Hg 0.4960(3) 0.4270(4) 0.2571(3) 0.0206(4) Uani 0.650(18) 1 d . . . . .
Hg3 Hg 0.7841(3) 0.6987(2) 0.33413(18) 0.0223(3) Uani 0.654(18) 1 d . . . . .
Hg4 Hg 0.7971(7) 0.6771(11) 0.3333(3) 0.0389(12) Uani 0.344(18) 1 d . . . . .
Hg5 Hg 0.92013(3) 1.02345(3) 0.27308(2) 0.03833(9) Uani 1 1 d . . . . .
Hg6 Hg 0.72453(2) 0.38079(3) 0.16914(2) 0.03051(7) Uani 1 1 d . . . . .
I1 I 0.27749(3) 0.44443(3) 0.14957(2) 0.01955(9) Uani 1 1 d . . . . .
I2 I 0.55871(3) 0.43344(3) 0.41511(2) 0.01876(9) Uani 1 1 d . . . . .
I3 I 0.57623(4) 0.24357(3) 0.20321(3) 0.02682(10) Uani 1 1 d . . . . .
I4 I 0.59903(3) 0.60847(3) 0.20547(2) 0.01303(8) Uani 1 1 d . . . . .
I5 I 0.86065(3) 0.60785(3) 0.48029(2) 0.01659(8) Uani 1 1 d . . . . .
I6 I 0.91338(4) 0.75142(3) 0.26477(3) 0.02491(10) Uani 1 1 d . . . . .
I7 I 1.05919(3) 1.05557(3) 0.42153(2) 0.01968(9) Uani 1 1 d . . . . .
I8 I 0.77135(3) 1.07331(3) 0.12994(2) 0.01824(8) Uani 1 1 d . . . . .
I9 I 0.90162(3) 0.39711(3) 0.30644(2) 0.01949(9) Uani 1 1 d . . . . .
I10 I 0.63547(3) 0.40874(3) 0.01381(2) 0.01583(8) 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 I2 4.0417(7) 3_666 ?
Cs1 I2 4.0830(7) . ?
Cs1 I3 4.0929(8) 2_655 ?
Cs1 I4 4.0455(7) 4_576 ?
Cs1 I5 3.8801(6) . ?
Cs1 I6 4.2547(8) 4_576 ?
Cs1 I7 4.4039(7) 3_776 ?
Cs1 I8 4.0978(7) 4_576 ?
Cs1 I10 4.0950(7) 2_655 ?
Cs1 I10 3.9733(7) 4_576 ?
Cs2 Hg4 4.635(7) 2_745 ?
Cs2 I1 4.2291(7) 3_665 ?
Cs2 I2 4.1808(7) 4_565 ?
Cs2 I5 3.9853(7) 4_565 ?
Cs2 I5 4.0285(7) 2_745 ?
Cs2 I7 4.2309(7) 4_575 ?
Cs2 I7 4.0350(7) 2_745 ?
Cs2 I8 4.0835(7) 1_545 ?
Cs2 I9 3.9283(7) 4_565 ?
Cs2 I10 3.9236(6) . ?
Hg1 I1 2.757(9) . ?
Hg1 I2 2.593(9) . ?
Hg1 I3 2.809(10) . ?
Hg1 I4 3.193(10) . ?
Hg2 I1 2.780(4) . ?
Hg2 I2 2.716(5) . ?
Hg2 I3 2.795(5) . ?
Hg2 I4 2.950(5) . ?
Hg3 I1 3.002(2) 2_655 ?
Hg3 I4 2.802(3) . ?
Hg3 I5 2.684(3) . ?
Hg3 I6 2.762(3) . ?
Hg4 I1 3.300(14) 2_655 ?
Hg4 I4 2.814(6) . ?
Hg4 I5 2.635(6) . ?
Hg4 I6 2.660(7) . ?
Hg5 I6 3.1192(6) . ?
Hg5 I7 2.6036(6) . ?
Hg5 I8 2.6061(5) . ?
Hg6 I3 2.9099(5) . ?
Hg6 I9 2.6381(5) . ?
Hg6 I10 2.6402(6) . ?

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
I2 Cs1 I2 67.716(13) 3_666 . ?
I2 Cs1 I3 89.996(14) 3_666 2_655 ?
I2 Cs1 I3 61.134(11) . 2_655 ?
I2 Cs1 I4 65.742(11) 3_666 4_576 ?
I2 Cs1 I6 96.917(15) 3_666 4_576 ?
I2 Cs1 I6 118.111(13) . 4_576 ?
I2 Cs1 I7 156.884(14) 3_666 3_776 ?
I2 Cs1 I7 125.566(13) . 3_776 ?
I2 Cs1 I8 54.921(12) . 4_576 ?
I2 Cs1 I8 68.423(12) 3_666 4_576 ?
I2 Cs1 I10 63.174(12) 3_666 2_655 ?
I2 Cs1 I10 105.399(14) . 2_655 ?
I3 Cs1 I6 172.091(14) 2_655 4_576 ?
I3 Cs1 I7 112.856(13) 2_655 3_776 ?
I3 Cs1 I8 116.037(12) 2_655 4_576 ?
I3 Cs1 I10 66.422(12) 2_655 2_655 ?
I4 Cs1 I2 133.022(13) 4_576 . ?
I4 Cs1 I3 124.159(15) 4_576 2_655 ?
I4 Cs1 I6 62.690(13) 4_576 4_576 ?
I4 Cs1 I7 96.804(13) 4_576 3_776 ?
I4 Cs1 I8 101.026(14) 4_576 4_576 ?
I4 Cs1 I10 57.737(10) 4_576 2_655 ?
I5 Cs1 I2 125.587(14) . 3_666 ?
I5 Cs1 I2 65.307(12) . . ?
I5 Cs1 I3 90.421(15) . 2_655 ?
I5 Cs1 I4 144.992(15) . 4_576 ?
I5 Cs1 I6 82.441(15) . 4_576 ?
I5 Cs1 I7 60.576(12) . 3_776 ?
I5 Cs1 I8 62.880(11) . 4_576 ?
I5 Cs1 I10 113.014(13) . 4_576 ?
I5 Cs1 I10 156.101(15) . 2_655 ?
I6 Cs1 I7 60.555(11) 4_576 3_776 ?
I8 Cs1 I6 63.567(10) 4_576 4_576 ?
I8 Cs1 I7 102.411(14) 4_576 3_776 ?
I10 Cs1 I2 146.709(15) 4_576 . ?
I10 Cs1 I2 121.286(13) 4_576 3_666 ?
I10 Cs1 I3 86.031(11) 4_576 2_655 ?
I10 Cs1 I4 68.927(10) 4_576 4_576 ?
I10 Cs1 I6 120.244(13) 2_655 4_576 ?
I10 Cs1 I6 93.602(11) 4_576 4_576 ?
I10 Cs1 I7 60.017(10) 4_576 3_776 ?
I10 Cs1 I7 121.633(15) 2_655 3_776 ?
I10 Cs1 I8 156.876(15) 4_576 4_576 ?
I10 Cs1 I8 131.574(13) 2_655 4_576 ?
I10 Cs1 I10 61.782(12) 4_576 2_655 ?
I1 Cs2 Hg4 126.05(17) 3_665 2_745 ?
I1 Cs2 I7 63.287(12) 3_665 4_575 ?
I2 Cs2 Hg4 133.18(17) 4_565 2_745 ?
I2 Cs2 I1 98.849(14) 4_565 3_665 ?
I2 Cs2 I7 153.550(16) 4_565 4_575 ?
I5 Cs2 Hg4 34.53(8) 2_745 2_745 ?
I5 Cs2 Hg4 79.00(16) 4_565 2_745 ?
I5 Cs2 I1 150.600(16) 4_565 3_665 ?
I5 Cs2 I1 123.960(13) 2_745 3_665 ?
I5 Cs2 I2 129.470(14) 2_745 4_565 ?
I5 Cs2 I2 63.493(11) 4_565 4_565 ?
I5 Cs2 I5 66.198(12) 4_565 2_745 ?
I5 Cs2 I7 61.110(12) 2_745 4_575 ?
I5 Cs2 I7 151.932(17) 4_565 2_745 ?
I5 Cs2 I7 122.533(14) 4_565 4_575 ?
I5 Cs2 I7 100.082(14) 2_745 2_745 ?
I5 Cs2 I8 62.145(10) 4_565 1_545 ?
I5 Cs2 I8 104.723(14) 2_745 1_545 ?
I7 Cs2 Hg4 70.79(16) 4_575 2_745 ?
I7 Cs2 Hg4 76.94(14) 2_745 2_745 ?
I7 Cs2 I1 57.451(12) 2_745 3_665 ?
I7 Cs2 I2 127.073(13) 2_745 4_565 ?
I7 Cs2 I7 61.644(12) 2_745 4_575 ?
I7 Cs2 I8 101.079(15) 2_745 1_545 ?
I8 Cs2 Hg4 84.39(14) 1_545 2_745 ?
I8 Cs2 I1 128.313(14) 1_545 3_665 ?
I8 Cs2 I2 54.305(11) 1_545 4_565 ?
I8 Cs2 I7 152.050(16) 1_545 4_575 ?
I9 Cs2 Hg4 92.63(8) 4_565 2_745 ?
I9 Cs2 I1 94.372(15) 4_565 3_665 ?
I9 Cs2 I2 96.858(13) 4_565 4_565 ?
I9 Cs2 I5 58.124(11) 4_565 2_745 ?
I9 Cs2 I5 66.692(11) 4_565 4_565 ?
I9 Cs2 I7 67.209(12) 4_565 4_575 ?
I9 Cs2 I7 128.449(14) 4_565 2_745 ?
I9 Cs2 I8 128.370(15) 4_565 1_545 ?
I10 Cs2 Hg4 123.57(8) . 2_745 ?
I10 Cs2 I1 61.750(11) . 3_665 ?
I10 Cs2 I2 63.367(13) . 4_565 ?
I10 Cs2 I5 120.713(14) . 4_565 ?
I10 Cs2 I5 157.970(16) . 2_745 ?
I10 Cs2 I7 63.791(12) . 2_745 ?
I10 Cs2 I7 116.744(14) . 4_575 ?
I10 Cs2 I8 66.596(12) . 1_545 ?
I10 Cs2 I9 143.450(16) . 4_565 ?
I1 Hg1 I3 106.3(3) . . ?
I1 Hg1 I4 98.7(3) . . ?
I2 Hg1 I1 124.8(4) . . ?
I2 Hg1 I3 120.6(3) . . ?
I2 Hg1 I4 109.4(3) . . ?
I3 Hg1 I4 88.3(3) . . ?
I1 Hg2 I3 106.03(15) . . ?
I1 Hg2 I4 104.15(14) . . ?
I2 Hg2 I1 119.27(18) . . ?
I2 Hg2 I3 116.83(16) . . ?
I2 Hg2 I4 113.33(15) . . ?
I3 Hg2 I4 93.64(14) . . ?
I4 Hg3 I1 104.10(9) . 2_655 ?
I5 Hg3 I1 104.50(9) . 2_655 ?
I5 Hg3 I4 121.47(11) . . ?
I5 Hg3 I6 123.33(11) . . ?
I6 Hg3 I1 97.42(8) . 2_655 ?
I6 Hg3 I4 101.90(10) . . ?
I1 Hg4 Cs2 92.74(18) 2_655 2_755 ?
I4 Hg4 Cs2 169.5(4) . 2_755 ?
I4 Hg4 I1 96.7(3) . 2_655 ?
I5 Hg4 Cs2 60.05(13) . 2_755 ?
I5 Hg4 I1 98.0(3) . 2_655 ?
I5 Hg4 I4 122.8(2) . . ?
I5 Hg4 I6 129.7(3) . . ?
I6 Hg4 Cs2 70.51(15) . 2_755 ?
I6 Hg4 I1 92.7(3) . 2_655 ?
I6 Hg4 I4 104.2(2) . . ?
I7 Hg5 I6 100.710(15) . . ?
I7 Hg5 I8 158.745(19) . . ?
I8 Hg5 I6 100.097(16) . . ?
I9 Hg6 I3 104.727(18) . . ?
I9 Hg6 I10 146.669(18) . . ?
I10 Hg6 I3 107.713(17) . . ?
Hg1 I1 Cs2 124.5(2) . 3_665 ?
Hg1 I1 Hg2 5.1(2) . . ?
Hg1 I1 Hg3 92.9(2) . 2_645 ?
Hg1 I1 Hg4 94.3(2) . 2_645 ?
Hg2 I1 Cs2 120.20(10) . 3_665 ?
Hg2 I1 Hg3 97.27(12) . 2_645 ?
Hg2 I1 Hg4 98.63(15) . 2_645 ?
Hg3 I1 Cs2 142.51(6) 2_645 3_665 ?
Hg3 I1 Hg4 1.65(17) 2_645 2_645 ?
Hg4 I1 Cs2 141.18(11) 2_645 3_665 ?
Cs1 I2 Cs1 112.285(13) 3_666 . ?
Cs1 I2 Cs2 114.344(14) 3_666 4_566 ?
Cs1 I2 Cs2 104.930(14) . 4_566 ?
Hg1 I2 Cs1 123.0(2) . . ?
Hg1 I2 Cs1 107.1(2) . 3_666 ?
Hg1 I2 Cs2 93.9(2) . 4_566 ?
Hg1 I2 Hg2 4.6(3) . . ?
Hg2 I2 Cs1 111.50(10) . 3_666 ?
Hg2 I2 Cs1 119.06(10) . . ?
Hg2 I2 Cs2 93.16(10) . 4_566 ?
Hg1 I3 Cs1 100.77(17) . 2_645 ?
Hg1 I3 Hg6 102.1(2) . . ?
Hg2 I3 Cs1 99.45(9) . 2_645 ?
Hg2 I3 Hg1 5.0(2) . . ?
Hg2 I3 Hg6 97.35(10) . . ?
Hg6 I3 Cs1 90.830(16) . 2_645 ?
Hg1 I4 Cs1 150.15(16) . 4_575 ?
Hg2 I4 Cs1 149.47(9) . 4_575 ?
Hg2 I4 Hg1 0.7(2) . . ?
Hg3 I4 Cs1 97.05(7) . 4_575 ?
Hg3 I4 Hg1 110.71(16) . . ?
Hg3 I4 Hg2 111.37(10) . . ?
Hg3 I4 Hg4 6.4(3) . . ?
Hg4 I4 Cs1 96.76(13) . 4_575 ?
Hg4 I4 Hg1 109.6(2) . . ?
Hg4 I4 Hg2 110.23(16) . . ?
Cs1 I5 Cs2 127.529(14) . 2_755 ?
Cs1 I5 Cs2 112.847(13) . 4_566 ?
Cs2 I5 Cs2 113.802(12) 4_566 2_755 ?
Hg3 I5 Cs1 97.15(6) . . ?
Hg3 I5 Cs2 87.12(7) . 2_755 ?
Hg3 I5 Cs2 111.51(5) . 4_566 ?
Hg4 I5 Cs1 103.3(3) . . ?
Hg4 I5 Cs2 85.42(15) . 2_755 ?
Hg4 I5 Cs2 106.3(3) . 4_566 ?
Hg4 I5 Hg3 6.6(3) . . ?
Hg3 I6 Cs1 93.09(6) . 4_575 ?
Hg3 I6 Hg5 101.83(5) . . ?
Hg4 I6 Cs1 94.53(14) . 4_575 ?
Hg4 I6 Hg3 6.2(3) . . ?
Hg4 I6 Hg5 107.8(3) . . ?
Hg5 I6 Cs1 92.027(13) . 4_575 ?
Cs2 I7 Cs1 108.275(14) 2_755 3_776 ?
Cs2 I7 Cs1 110.470(14) 4_576 3_776 ?
Cs2 I7 Cs2 118.354(12) 2_755 4_576 ?
Hg5 I7 Cs1 116.418(16) . 3_776 ?
Hg5 I7 Cs2 108.177(16) . 2_755 ?
Hg5 I7 Cs2 95.029(17) . 4_576 ?
Cs2 I8 Cs1 106.457(14) 1_565 4_575 ?
Hg5 I8 Cs1 104.055(15) . 4_575 ?
Hg5 I8 Cs2 120.580(19) . 1_565 ?
Hg6 I9 Cs2 109.468(18) . 4_566 ?
Cs1 I10 Cs1 118.217(11) 4_575 2_645 ?
Cs2 I10 Cs1 119.005(14) . 2_645 ?
Cs2 I10 Cs1 120.107(13) . 4_575 ?
Hg6 I10 Cs1 94.840(14) . 2_645 ?
Hg6 I10 Cs1 92.628(13) . 4_575 ?
Hg6 I10 Cs2 98.824(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
