# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2225021'
loop_
_audit_author_name
_audit_author_address
'Zejie Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs1 I3, 0.5(N12)'
_chemical_formula_sum            'C4 H9 Cs I3 N2'
_chemical_formula_weight         598.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   7.4727(18)
_cell_length_b                   7.4727(18)
_cell_length_c                   7.4727(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     417.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1187
_cell_measurement_temperature    453.15
_cell_measurement_theta_max      29.0700
_cell_measurement_theta_min      2.7080
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    7.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_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    2.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.918
_diffrn_reflns_theta_min         2.726
_diffrn_ambient_temperature      453.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Hybrid Pixel Array Detector'
_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                116
_reflns_number_total             151
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1677
_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
RB1 Cs 0.000000 0.000000 1.000000 0.0827(9) Uani 1 48 d S T P . .
BR1 I 0.000000 0.000000 0.500000 0.1895(16) Uani 1 16 d S T P . .
N1 N 0.500000 0.651(11) 0.500000 0.47(6) Uani 1 8 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RB1 BR1 3.7364(9) 9_556 ?
RB1 BR1 3.7364(9) 9_546 ?
RB1 BR1 3.7364(9) 5_456 ?
RB1 BR1 3.7364(9) . ?
RB1 BR1 3.7364(9) 1_556 ?
RB1 BR1 3.7364(9) 5_556 ?
N1 N1 1.59(11) 33_666 ?
N1 N1 1.59(11) 5 ?
N1 N1 1.59(11) 9 ?
N1 N1 1.59(11) 29_666 ?

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
BR1 RB1 BR1 90.0 9_556 . ?
BR1 RB1 BR1 90.0 1_556 5_556 ?
BR1 RB1 BR1 90.0 5_456 9_546 ?
BR1 RB1 BR1 90.0 9_556 1_556 ?
BR1 RB1 BR1 90.0 . 9_546 ?
BR1 RB1 BR1 180.0 . 1_556 ?
BR1 RB1 BR1 90.0 . 5_556 ?
BR1 RB1 BR1 90.0 9_556 5_456 ?
BR1 RB1 BR1 180.0 5_456 5_556 ?
BR1 RB1 BR1 90.0 . 5_456 ?
BR1 RB1 BR1 90.0 1_556 9_546 ?
BR1 RB1 BR1 90.0 1_556 5_456 ?
BR1 RB1 BR1 90.0 5_556 9_546 ?
BR1 RB1 BR1 90.0 9_556 5_556 ?
BR1 RB1 BR1 180.0 9_556 9_546 ?
RB1 BR1 RB1 180.0 1_554 . ?
N1 N1 N1 90.000(8) 33_666 9 ?
N1 N1 N1 60.000(11) 5 9 ?
N1 N1 N1 60.000(8) 33_666 29_666 ?
N1 N1 N1 60.000(11) 29_666 9 ?
N1 N1 N1 60.000(13) 33_666 5 ?
N1 N1 N1 90.000(5) 29_666 5 ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT260_shelxl              
;
PROBLEM: Large Average Ueq of Residue Including        N1      0.470 Check 
RESPONSE: An organic cation in the asymmetric unit is highly
disordered, which results in the large average Ueq of Residue.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_zj220909-1_rt2
_database_code_depnum_ccdc_archive 'CCDC 2225022'
loop_
_audit_author_name
_audit_author_address
'Zejie Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs4 I12, 4(C7 H16 N2)'
_chemical_formula_sum            'C28 H64 Cs4 I12 N8'
_chemical_formula_weight         2567.31
_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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
N N 0.0061 0.0033 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.4211(9)
_cell_length_b                   21.4617(8)
_cell_length_c                   14.8276(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.481(3)
_cell_angle_gamma                90
_cell_volume                     6498.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10977
_cell_measurement_temperature    273.00(10)
_cell_measurement_theta_max      29.2040
_cell_measurement_theta_min      1.9370
_shelx_estimated_absorpt_T_max   0.206
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    7.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.771
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20564
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.359
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      273.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  43.00   0.50    3.00    --    4.16  92.00 166.00   50
  2  ω    -16.00  65.00   0.50    3.00    --    4.16  40.00  50.00  162
  3  ω    -10.00  15.00   0.50    3.00    --    4.16  57.00 -90.00   50
  4  ω     22.00  69.00   0.50    3.00    --    4.16  57.00 -90.00   94
  5  ω    -21.00  22.00   0.50    3.00    --   -4.59 -99.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289140000
_diffrn_orient_matrix_UB_12      0.0105662000
_diffrn_orient_matrix_UB_13      -0.0219986000
_diffrn_orient_matrix_UB_21      -0.0157664000
_diffrn_orient_matrix_UB_22      -0.0284729000
_diffrn_orient_matrix_UB_23      0.0106649000
_diffrn_orient_matrix_UB_31      -0.0110195000
_diffrn_orient_matrix_UB_32      0.0130550000
_diffrn_orient_matrix_UB_33      0.0411179000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.771
_reflns_number_gt                9221
_reflns_number_total             11047
_reflns_odcompleteness_completeness 95.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         11047
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+100.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61(10)
 0.39(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N3-C12 = N3-C14 = N3-C8
 1.5 with sigma of 0.02
 C8-C9
 1.5 with sigma of 0.02
4. Rigid bond restraints
 N6, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim
C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N6 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(N3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 N3, N4, C8, C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N8(H8)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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 0.89822(7) 0.74620(6) 0.49366(10) 0.0474(3) Uani 1 1 d . U . . .
Cs2 Cs 1.14701(7) 0.50114(6) 0.47979(9) 0.0464(4) Uani 1 1 d . U . . .
Cs3 Cs 0.89037(6) 0.25145(6) 0.49155(9) 0.0432(3) Uani 1 1 d . U . . .
Cs4 Cs 1.14092(6) -0.00257(6) 0.50663(9) 0.0441(4) Uani 1 1 d . U . . .
I1 I 0.76017(8) 0.86311(8) 0.50087(13) 0.0592(4) Uani 1 1 d . U . . .
I2 I 0.99584(8) 0.89339(8) 0.52426(14) 0.0654(5) Uani 1 1 d . U . . .
I3 I 0.91103(9) 0.76735(8) 0.24258(11) 0.0624(4) Uani 1 1 d . U . . .
I4 I 0.91270(9) 0.72220(8) 0.74306(11) 0.0632(4) Uani 1 1 d . U . . .
I5 I 0.75978(7) 0.63037(9) 0.48847(11) 0.0541(4) Uani 1 1 d . U . . .
I6 I 0.99938(7) 0.60278(8) 0.45108(12) 0.0541(4) Uani 1 1 d . U . . .
I7 I 1.25393(8) 0.63973(8) 0.45380(14) 0.0657(5) Uani 1 1 d . U . . .
I8 I 1.16869(9) 0.52139(9) 0.73148(11) 0.0661(5) Uani 1 1 d . U . . .
I9 I 1.01713(7) 0.37776(7) 0.50471(11) 0.0492(4) Uani 1 1 d . U . . .
I10 I 0.75413(8) 0.36230(7) 0.54201(13) 0.0581(4) Uani 1 1 d . U . . .
I11 I 1.01463(8) 0.12298(8) 0.48421(11) 0.0559(4) Uani 1 1 d . U . . .
I12 I 1.15708(9) 0.02047(9) 0.75571(10) 0.0613(5) Uani 1 1 d . U . . .
N1 N 0.8738(9) 0.5230(10) 0.7769(13) 0.054(5) Uani 1 1 d . U . . .
N2 N 0.9263(8) 0.4691(9) 0.6497(14) 0.054(4) Uani 1 1 d . U . . .
H2 H 0.948548 0.447925 0.600081 0.064 Uiso 1 1 calc R U . . .
C1 C 0.9452(11) 0.5318(11) 0.7804(16) 0.053(5) Uani 1 1 d . U . . .
H1A H 0.963858 0.507800 0.829721 0.064 Uiso 1 1 calc R U . . .
H1B H 0.955461 0.575402 0.790299 0.064 Uiso 1 1 calc R U . . .
C2 C 0.9737(12) 0.5102(17) 0.6915(19) 0.079(8) Uani 1 1 d . U . . .
H2A H 0.982124 0.545702 0.652723 0.095 Uiso 1 1 calc R U . . .
H2B H 1.014697 0.488375 0.701898 0.095 Uiso 1 1 calc R U . . .
C3 C 0.9016(16) 0.4218(12) 0.7077(18) 0.077(7) Uani 1 1 d . U . . .
H3A H 0.937319 0.399950 0.737518 0.093 Uiso 1 1 calc R U . . .
H3B H 0.875828 0.391853 0.673604 0.093 Uiso 1 1 calc R U . . .
C4 C 0.8594(12) 0.4550(13) 0.7763(18) 0.064(6) Uani 1 1 d . U . . .
H4A H 0.813504 0.448426 0.761564 0.077 Uiso 1 1 calc R U . . .
H4B H 0.867676 0.437792 0.835773 0.077 Uiso 1 1 calc R U . . .
C5 C 0.8485(10) 0.5507(11) 0.6856(14) 0.047(5) Uani 1 1 d . U . . .
H5A H 0.865897 0.592307 0.676723 0.057 Uiso 1 1 calc R U . . .
H5B H 0.801065 0.553003 0.685067 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8729(12) 0.5059(11) 0.6095(14) 0.054(5) Uani 1 1 d . U . . .
H6A H 0.837618 0.478883 0.589276 0.064 Uiso 1 1 calc R U . . .
H6B H 0.888546 0.529595 0.558331 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8420(17) 0.555(2) 0.8557(18) 0.099(10) Uani 1 1 d . U . . .
H7A H 0.871914 0.555590 0.905993 0.149 Uiso 1 1 calc R U . . .
H7B H 0.803065 0.532771 0.872077 0.149 Uiso 1 1 calc R U . . .
H7C H 0.830785 0.596926 0.839260 0.149 Uiso 1 1 calc R U . . .
N3 N 1.3981(15) 0.4624(14) 0.760(2) 0.116(5) Uani 1 1 d D U . . .
N4 N 1.3985(17) 0.5739(16) 0.723(2) 0.117(5) Uani 1 1 d . U . . .
H4 H 1.400108 0.619084 0.713667 0.141 Uiso 1 1 calc R U . . .
C8 C 1.4680(15) 0.4839(16) 0.758(3) 0.114(6) Uani 1 1 d D U . . .
H8A H 1.489091 0.477719 0.815820 0.137 Uiso 1 1 calc R U . . .
H8B H 1.492354 0.461363 0.712208 0.137 Uiso 1 1 calc R U . . .
C9 C 1.4643(19) 0.5506(16) 0.735(3) 0.113(6) Uani 1 1 d D U . . .
H9A H 1.485479 0.574153 0.783159 0.135 Uiso 1 1 calc R U . . .
H9B H 1.488497 0.557911 0.680344 0.135 Uiso 1 1 calc R U . . .
C10 C 1.3730(19) 0.4985(19) 0.851(3) 0.108(6) Uani 1 1 d . U . . .
H10A H 1.334504 0.478722 0.875674 0.130 Uiso 1 1 calc R U . . .
H10B H 1.407143 0.500631 0.896343 0.130 Uiso 1 1 calc R U . . .
C11 C 1.3580(19) 0.5593(19) 0.814(3) 0.106(6) Uani 1 1 d . U . . .
H11A H 1.368106 0.590819 0.858701 0.128 Uiso 1 1 calc R U . . .
H11B H 1.311487 0.561638 0.800427 0.128 Uiso 1 1 calc R U . . .
C12 C 1.361(2) 0.475(2) 0.676(3) 0.118(6) Uani 1 1 d D U . . .
H12A H 1.316608 0.460799 0.684121 0.141 Uiso 1 1 calc R U . . .
H12B H 1.380274 0.450271 0.628110 0.141 Uiso 1 1 calc R U . . .
C13 C 1.360(2) 0.544(2) 0.647(3) 0.118(6) Uani 1 1 d . U . . .
H13A H 1.381565 0.549890 0.589352 0.142 Uiso 1 1 calc R U . . .
H13B H 1.315831 0.559969 0.643283 0.142 Uiso 1 1 calc R U . . .
C14 C 1.390(2) 0.3956(15) 0.769(3) 0.119(9) Uani 1 1 d D U . . .
H14A H 1.348985 0.386740 0.796529 0.178 Uiso 1 1 calc R U . . .
H14B H 1.425121 0.379032 0.805123 0.178 Uiso 1 1 calc R U . . .
H14C H 1.391215 0.376662 0.709937 0.178 Uiso 1 1 calc R U . . .
N5 N 1.1300(12) 0.2218(12) 0.7895(17) 0.077(6) Uani 1 1 d . U . . .
N6 N 1.1703(13) 0.2862(12) 0.6628(18) 0.085(6) Uani 1 1 d . U . . .
H6 H 1.189978 0.310975 0.614622 0.102 Uiso 1 1 calc R U . . .
C15 C 1.1112(17) 0.2894(15) 0.794(2) 0.087(6) Uani 1 1 d . U . . .
H15A H 1.063884 0.292432 0.789498 0.104 Uiso 1 1 calc R U . . .
H15B H 1.124224 0.305635 0.852318 0.104 Uiso 1 1 calc R U . . .
C16 C 1.1402(17) 0.3298(17) 0.723(2) 0.090(6) Uani 1 1 d . U . . .
H16A H 1.106614 0.353836 0.691828 0.108 Uiso 1 1 calc R U . . .
H16B H 1.172392 0.358112 0.748322 0.108 Uiso 1 1 calc R U . . .
C17 C 1.1271(16) 0.2426(16) 0.619(2) 0.083(8) Uani 1 1 d . U . . .
H17A H 1.149866 0.220344 0.571772 0.099 Uiso 1 1 calc R U . . .
H17B H 1.089833 0.264084 0.592410 0.099 Uiso 1 1 calc R U . . .
C18 C 1.1038(12) 0.1961(12) 0.6944(18) 0.062(6) Uani 1 1 d . U . . .
H18A H 1.121233 0.154771 0.683247 0.074 Uiso 1 1 calc R U . . .
H18B H 1.056370 0.193506 0.694569 0.074 Uiso 1 1 calc R U . . .
C19 C 1.1990(15) 0.2168(17) 0.786(2) 0.092(9) Uani 1 1 d . U . . .
H19A H 1.210747 0.173835 0.773411 0.110 Uiso 1 1 calc R U . . .
H19B H 1.217502 0.227927 0.843990 0.110 Uiso 1 1 calc R U . . .
C20 C 1.2272(16) 0.2573(19) 0.716(3) 0.104(11) Uani 1 1 d . U . . .
H20A H 1.254745 0.233175 0.675794 0.125 Uiso 1 1 calc R U . . .
H20B H 1.253715 0.289756 0.743360 0.125 Uiso 1 1 calc R U . . .
C21 C 1.102(2) 0.1877(19) 0.859(2) 0.118(12) Uani 1 1 d . U . . .
H21A H 1.058304 0.175857 0.842325 0.178 Uiso 1 1 calc R U . . .
H21B H 1.100901 0.212747 0.912714 0.178 Uiso 1 1 calc R U . . .
H21C H 1.127722 0.150977 0.870359 0.178 Uiso 1 1 calc R U . . .
N7 N 1.1276(12) 0.2745(14) 0.2068(19) 0.083(6) Uani 1 1 d . U . . .
N8 N 1.1703(13) 0.2117(13) 0.3271(16) 0.086(7) Uani 1 1 d . U . . .
H8 H 1.188485 0.189054 0.378941 0.103 Uiso 1 1 calc R U . . .
C22 C 1.1036(12) 0.2992(13) 0.2960(18) 0.065(6) Uani 1 1 d . U . . .
H22A H 1.120428 0.340863 0.306288 0.078 Uiso 1 1 calc R U . . .
H22B H 1.056097 0.301030 0.295855 0.078 Uiso 1 1 calc R U . . .
C23 C 1.1247(14) 0.2608(12) 0.361(2) 0.073(7) Uani 1 1 d . U . . .
H23A H 1.087269 0.240785 0.388246 0.087 Uiso 1 1 calc R U . . .
H23B H 1.146939 0.284968 0.406959 0.087 Uiso 1 1 calc R U . . .
C24 C 1.1381(16) 0.1664(17) 0.266(2) 0.091(8) Uani 1 1 d . U . . .
H24A H 1.105867 0.141582 0.297119 0.109 Uiso 1 1 calc R U . . .
H24B H 1.169872 0.138934 0.238030 0.109 Uiso 1 1 calc R U . . .
C25 C 1.1037(14) 0.2108(15) 0.191(2) 0.089(9) Uani 1 1 d . U . . .
H25A H 1.114933 0.197079 0.131082 0.107 Uiso 1 1 calc R U . . .
H25B H 1.056484 0.209274 0.197355 0.107 Uiso 1 1 calc R U . . .
C26 C 1.2029(13) 0.2807(15) 0.209(2) 0.082(8) Uani 1 1 d . U . . .
H26A H 1.221426 0.269845 0.151144 0.098 Uiso 1 1 calc R U . . .
H26B H 1.215844 0.322947 0.224299 0.098 Uiso 1 1 calc R U . . .
C27 C 1.2237(16) 0.2385(19) 0.276(2) 0.100(10) Uani 1 1 d . U . . .
H27A H 1.252991 0.259982 0.317880 0.120 Uiso 1 1 calc R U . . .
H27B H 1.248261 0.205149 0.248383 0.120 Uiso 1 1 calc R U . . .
C28 C 1.095(2) 0.314(2) 0.127(3) 0.113(11) Uani 1 1 d . U . . .
H28A H 1.096559 0.357250 0.142384 0.170 Uiso 1 1 calc R U . . .
H28B H 1.050728 0.300891 0.118620 0.170 Uiso 1 1 calc R U . . .
H28C H 1.119322 0.306912 0.072740 0.170 Uiso 1 1 calc R U . . .


_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 3.776(2) . ?
Cs1 I2 3.761(2) . ?
Cs1 I3 3.762(2) . ?
Cs1 I4 3.743(2) . ?
Cs1 I5 3.765(2) . ?
Cs1 I6 3.763(2) . ?
Cs2 I1 3.768(2) 3_545 ?
Cs2 I6 3.743(2) . ?
Cs2 I7 3.712(2) . ?
Cs2 I8 3.780(2) . ?
Cs2 I8 3.743(2) 2_564 ?
Cs2 I9 3.7682(19) . ?
Cs3 I3 3.764(2) 2_565 ?
Cs3 I4 3.759(2) 2_564 ?
Cs3 I7 3.715(2) 3_445 ?
Cs3 I9 3.7521(19) . ?
Cs3 I10 3.741(2) . ?
Cs3 I11 3.7494(19) . ?
Cs4 I2 3.721(2) 1_545 ?
Cs4 I5 3.757(2) 3_545 ?
Cs4 I10 3.7430(19) 3_545 ?
Cs4 I11 3.743(2) . ?
Cs4 I12 3.738(2) . ?
Cs4 I12 3.758(2) 2_554 ?
N1 C1 1.47(3) . ?
N1 C4 1.49(3) . ?
N1 C5 1.56(3) . ?
N1 C7 1.51(3) . ?
N2 H2 0.9800 . ?
N2 C2 1.45(3) . ?
N2 C3 1.42(3) . ?
N2 C6 1.47(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.52(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.52(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.57(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N3 C8 1.50(2) . ?
N3 C10 1.64(5) . ?
N3 C12 1.47(2) . ?
N3 C14 1.45(2) . ?
N4 H4 0.9800 . ?
N4 C9 1.44(5) . ?
N4 C11 1.62(5) . ?
N4 C13 1.51(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.47(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.45(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.55(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N5 C15 1.50(4) . ?
N5 C18 1.60(3) . ?
N5 C19 1.41(4) . ?
N5 C21 1.39(4) . ?
N6 H6 0.9800 . ?
N6 C16 1.43(4) . ?
N6 C17 1.44(4) . ?
N6 C20 1.53(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.49(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.58(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.48(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N7 C22 1.51(4) . ?
N7 C25 1.47(4) . ?
N7 C26 1.54(4) . ?
N7 C28 1.59(5) . ?
N8 H8 0.9800 . ?
N8 C23 1.49(3) . ?
N8 C24 1.48(4) . ?
N8 C27 1.45(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.33(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.61(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.41(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 I1 80.42(5) . . ?
I2 Cs1 I3 88.68(5) . . ?
I2 Cs1 I5 162.60(6) . . ?
I2 Cs1 I6 114.59(6) . . ?
I3 Cs1 I1 90.34(5) . . ?
I3 Cs1 I5 96.77(5) . . ?
I3 Cs1 I6 83.68(5) . . ?
I4 Cs1 I1 96.68(5) . . ?
I4 Cs1 I2 87.65(5) . . ?
I4 Cs1 I3 171.43(6) . . ?
I4 Cs1 I5 88.99(5) . . ?
I4 Cs1 I6 90.82(5) . . ?
I5 Cs1 I1 83.03(5) . . ?
I6 Cs1 I1 163.58(6) . . ?
I6 Cs1 I5 82.51(4) . . ?
I1 Cs2 I8 86.66(5) 3_545 . ?
I6 Cs2 I1 163.83(6) . 3_545 ?
I6 Cs2 I8 97.63(5) . . ?
I6 Cs2 I8 93.74(5) . 2_564 ?
I6 Cs2 I9 81.59(5) . . ?
I7 Cs2 I1 106.12(5) . 3_545 ?
I7 Cs2 I6 89.72(5) . . ?
I7 Cs2 I8 86.92(5) . . ?
I7 Cs2 I8 85.81(5) . 2_564 ?
I7 Cs2 I9 171.28(6) . . ?
I8 Cs2 I1 84.41(5) 2_564 3_545 ?
I8 Cs2 I8 166.46(7) 2_564 . ?
I8 Cs2 I9 95.44(5) 2_564 . ?
I9 Cs2 I1 82.60(4) . 3_545 ?
I9 Cs2 I8 93.48(5) . . ?
I4 Cs3 I3 166.37(6) 2_564 2_565 ?
I7 Cs3 I3 99.06(6) 3_445 2_565 ?
I7 Cs3 I4 92.66(5) 3_445 2_564 ?
I7 Cs3 I9 172.06(6) 3_445 . ?
I7 Cs3 I10 83.25(5) 3_445 . ?
I7 Cs3 I11 91.60(5) 3_445 . ?
I9 Cs3 I3 87.39(5) . 2_565 ?
I9 Cs3 I4 81.55(5) . 2_564 ?
I10 Cs3 I3 87.00(5) . 2_565 ?
I10 Cs3 I4 101.36(5) . 2_564 ?
I10 Cs3 I9 92.53(4) . . ?
I10 Cs3 I11 167.98(6) . . ?
I11 Cs3 I3 83.09(5) . 2_565 ?
I11 Cs3 I4 89.68(5) . 2_564 ?
I11 Cs3 I9 93.79(5) . . ?
I2 Cs4 I5 167.43(6) 1_545 3_545 ?
I2 Cs4 I10 90.94(5) 1_545 3_545 ?
I2 Cs4 I11 83.67(5) 1_545 . ?
I2 Cs4 I12 94.23(5) 1_545 . ?
I2 Cs4 I12 94.87(5) 1_545 2_554 ?
I5 Cs4 I12 86.82(5) 3_545 2_554 ?
I10 Cs4 I5 101.53(5) 3_545 3_545 ?
I10 Cs4 I12 90.02(5) 3_545 2_554 ?
I11 Cs4 I5 83.80(4) . 3_545 ?
I11 Cs4 I10 174.04(6) . 3_545 ?
I11 Cs4 I12 92.97(5) . 2_554 ?
I12 Cs4 I5 85.33(5) . 3_545 ?
I12 Cs4 I10 85.11(5) . 3_545 ?
I12 Cs4 I11 92.73(5) . . ?
I12 Cs4 I12 169.75(7) . 2_554 ?
Cs2 I1 Cs1 167.79(6) 3_455 . ?
Cs4 I2 Cs1 156.51(7) 1_565 . ?
Cs1 I3 Cs3 163.25(6) . 2_564 ?
Cs1 I4 Cs3 159.79(6) . 2_565 ?
Cs4 I5 Cs1 170.21(6) 3_455 . ?
Cs2 I6 Cs1 154.22(6) . . ?
Cs2 I7 Cs3 160.51(8) . 3 ?
Cs2 I8 Cs2 160.48(7) 2_565 . ?
Cs3 I9 Cs2 171.28(6) . . ?
Cs3 I10 Cs4 157.54(7) . 3_455 ?
Cs4 I11 Cs3 173.15(6) . . ?
Cs4 I12 Cs4 163.14(6) . 2 ?
C1 N1 C4 108.8(18) . . ?
C1 N1 C5 107.6(17) . . ?
C1 N1 C7 110(2) . . ?
C4 N1 C5 107.7(19) . . ?
C4 N1 C7 111(2) . . ?
C7 N1 C5 111.0(19) . . ?
C2 N2 H2 106.9 . . ?
C2 N2 C6 110(2) . . ?
C3 N2 H2 106.9 . . ?
C3 N2 C2 115(2) . . ?
C3 N2 C6 111.3(19) . . ?
C6 N2 H2 106.9 . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C2 108.6(18) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N2 C2 C1 107(2) . . ?
N2 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 H3A 110.5 . . ?
N2 C3 H3B 110.5 . . ?
N2 C3 C4 106(2) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
N1 C4 C3 111(2) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 H5A 110.4 . . ?
N1 C5 H5B 110.4 . . ?
N1 C5 C6 106.6(16) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
N2 C6 C5 106.1(17) . . ?
N2 C6 H6A 110.5 . . ?
N2 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 N3 C10 100(3) . . ?
C12 N3 C8 114(3) . . ?
C12 N3 C10 116(3) . . ?
C14 N3 C8 114(3) . . ?
C14 N3 C10 111(3) . . ?
C14 N3 C12 101(3) . . ?
C9 N4 H4 109.2 . . ?
C9 N4 C11 108(3) . . ?
C9 N4 C13 115(3) . . ?
C11 N4 H4 109.2 . . ?
C13 N4 H4 109.2 . . ?
C13 N4 C11 106(3) . . ?
N3 C8 H8A 110.8 . . ?
N3 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 N3 105(3) . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
N4 C9 C8 114(3) . . ?
N4 C9 H9A 108.7 . . ?
N4 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N3 C10 H10A 111.7 . . ?
N3 C10 H10B 111.7 . . ?
H10A C10 H10B 109.4 . . ?
C11 C10 N3 101(3) . . ?
C11 C10 H10A 111.7 . . ?
C11 C10 H10B 111.7 . . ?
N4 C11 H11A 109.1 . . ?
N4 C11 H11B 109.1 . . ?
C10 C11 N4 112(3) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
N3 C12 C13 115(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
N4 C13 C12 101(3) . . ?
N4 C13 H13A 111.6 . . ?
N4 C13 H13B 111.6 . . ?
C12 C13 H13A 111.6 . . ?
C12 C13 H13B 111.6 . . ?
H13A C13 H13B 109.4 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N5 C18 107(2) . . ?
C19 N5 C15 109(3) . . ?
C19 N5 C18 105(2) . . ?
C21 N5 C15 112(3) . . ?
C21 N5 C18 110(3) . . ?
C21 N5 C19 114(3) . . ?
C16 N6 H6 106.2 . . ?
C16 N6 C17 116(3) . . ?
C16 N6 C20 106(3) . . ?
C17 N6 H6 106.2 . . ?
C17 N6 C20 115(3) . . ?
C20 N6 H6 106.2 . . ?
N5 C15 H15A 108.4 . . ?
N5 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 N5 115(3) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
N6 C16 C15 103(3) . . ?
N6 C16 H16A 111.1 . . ?
N6 C16 H16B 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
N6 C17 H17A 110.5 . . ?
N6 C17 H17B 110.5 . . ?
N6 C17 C18 106(2) . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
N5 C18 H18A 110.1 . . ?
N5 C18 H18B 110.1 . . ?
C17 C18 N5 108(2) . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
N5 C19 H19A 109.2 . . ?
N5 C19 H19B 109.2 . . ?
N5 C19 C20 112(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
N6 C20 H20A 110.2 . . ?
N6 C20 H20B 110.2 . . ?
C19 C20 N6 107(3) . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N7 C26 106(2) . . ?
C22 N7 C28 109(2) . . ?
C25 N7 C22 111(3) . . ?
C25 N7 C26 114(2) . . ?
C25 N7 C28 104(2) . . ?
C26 N7 C28 112(3) . . ?
C23 N8 H8 108.7 . . ?
C24 N8 H8 108.7 . . ?
C24 N8 C23 113(2) . . ?
C27 N8 H8 108.7 . . ?
C27 N8 C23 112(3) . . ?
C27 N8 C24 106(3) . . ?
N7 C22 H22A 110.1 . . ?
N7 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 N7 108(2) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
N8 C23 H23A 108.9 . . ?
N8 C23 H23B 108.9 . . ?
C22 C23 N8 113(3) . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N8 C24 H24A 111.2 . . ?
N8 C24 H24B 111.2 . . ?
N8 C24 C25 103(3) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
N7 C25 C24 108(2) . . ?
N7 C25 H25A 110.2 . . ?
N7 C25 H25B 110.2 . . ?
C24 C25 H25A 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N7 C26 H26A 110.8 . . ?
N7 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 N7 105(2) . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
N8 C27 H27A 108.9 . . ?
N8 C27 H27B 108.9 . . ?
C26 C27 N8 113(3) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
N1 C1 C2 N2 -20(3) . . . . ?
N1 C5 C6 N2 -18(2) . . . . ?
N2 C3 C4 N1 -17(3) . . . . ?
C1 N1 C4 C3 -48(2) . . . . ?
C1 N1 C5 C6 71(2) . . . . ?
C2 N2 C3 C4 70(3) . . . . ?
C2 N2 C6 C5 -52(2) . . . . ?
C3 N2 C2 C1 -49(3) . . . . ?
C3 N2 C6 C5 76(2) . . . . ?
C4 N1 C1 C2 68(3) . . . . ?
C4 N1 C5 C6 -46(2) . . . . ?
C5 N1 C1 C2 -48(3) . . . . ?
C5 N1 C4 C3 69(2) . . . . ?
C6 N2 C2 C1 77(3) . . . . ?
C6 N2 C3 C4 -56(3) . . . . ?
C7 N1 C1 C2 -169(3) . . . . ?
C7 N1 C4 C3 -169(2) . . . . ?
C7 N1 C5 C6 -169(2) . . . . ?
N3 C8 C9 N4 0(5) . . . . ?
N3 C10 C11 N4 -24(4) . . . . ?
N3 C12 C13 N4 -2(5) . . . . ?
C8 N3 C10 C11 83(3) . . . . ?
C8 N3 C12 C13 -56(5) . . . . ?
C9 N4 C11 C10 -40(5) . . . . ?
C9 N4 C13 C12 59(4) . . . . ?
C10 N3 C8 C9 -69(4) . . . . ?
C10 N3 C12 C13 59(5) . . . . ?
C11 N4 C9 C8 56(5) . . . . ?
C11 N4 C13 C12 -60(4) . . . . ?
C12 N3 C8 C9 56(5) . . . . ?
C12 N3 C10 C11 -40(4) . . . . ?
C13 N4 C9 C8 -62(5) . . . . ?
C13 N4 C11 C10 84(4) . . . . ?
C14 N3 C8 C9 172(4) . . . . ?
C14 N3 C10 C11 -156(3) . . . . ?
C14 N3 C12 C13 -180(3) . . . . ?
N5 C15 C16 N6 9(3) . . . . ?
N5 C19 C20 N6 -6(4) . . . . ?
N6 C17 C18 N5 7(3) . . . . ?
C15 N5 C18 C17 50(3) . . . . ?
C15 N5 C19 C20 -50(4) . . . . ?
C16 N6 C17 C18 -71(3) . . . . ?
C16 N6 C20 C19 71(4) . . . . ?
C17 N6 C16 C15 62(3) . . . . ?
C17 N6 C20 C19 -60(4) . . . . ?
C18 N5 C15 C16 -62(3) . . . . ?
C18 N5 C19 C20 64(4) . . . . ?
C19 N5 C15 C16 52(3) . . . . ?
C19 N5 C18 C17 -66(3) . . . . ?
C20 N6 C16 C15 -68(3) . . . . ?
C20 N6 C17 C18 54(4) . . . . ?
C21 N5 C15 C16 179(3) . . . . ?
C21 N5 C18 C17 171(3) . . . . ?
C21 N5 C19 C20 -175(3) . . . . ?
N7 C22 C23 N8 7(4) . . . . ?
N7 C26 C27 N8 -8(4) . . . . ?
N8 C24 C25 N7 9(3) . . . . ?
C22 N7 C25 C24 -67(3) . . . . ?
C22 N7 C26 C27 67(3) . . . . ?
C23 N8 C24 C25 53(3) . . . . ?
C23 N8 C27 C26 -50(4) . . . . ?
C24 N8 C23 C22 -67(3) . . . . ?
C24 N8 C27 C26 73(4) . . . . ?
C25 N7 C22 C23 58(3) . . . . ?
C25 N7 C26 C27 -56(4) . . . . ?
C26 N7 C22 C23 -66(3) . . . . ?
C26 N7 C25 C24 54(3) . . . . ?
C27 N8 C23 C22 52(4) . . . . ?
C27 N8 C24 C25 -70(3) . . . . ?
C28 N7 C22 C23 172(3) . . . . ?
C28 N7 C25 C24 176(3) . . . . ?
C28 N7 C26 C27 -174(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.742
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61(10)
2 0.39(10)
# start Validation Reply Form
_vrf_PLAT342_zj220909-1_rt2      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04583 Ang.  
RESPONSE: An organic in an asymmetric unit is slightly disordered.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_sn-5_455k_auto
_database_code_depnum_ccdc_archive 'CCDC 2235374'
loop_
_audit_author_name
_audit_author_address
'Zejie Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 I3 N2 Cs'
_chemical_formula_sum            'Cs I3 N6'
_chemical_formula_weight         597.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs I C H N'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   7.4849(5)
_cell_length_b                   7.4849(5)
_cell_length_c                   7.4849(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     419.33(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    328
_cell_measurement_temperature    454.99(10)
_cell_measurement_theta_max      28.8830
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   0.230
_shelx_estimated_absorpt_T_min   0.174
_exptl_absorpt_coefficient_mu    7.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.715
_diffrn_reflns_theta_min         2.721
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      454.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   4.00   0.50    2.00    --   -2.01  99.00 130.00   66
  2  ω    -18.00  10.00   0.50    2.00    --   -2.01 -99.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0725517000
_diffrn_orient_matrix_UB_12      -0.0198234000
_diffrn_orient_matrix_UB_13      0.0575669000
_diffrn_orient_matrix_UB_21      0.0041042000
_diffrn_orient_matrix_UB_22      -0.0878234000
_diffrn_orient_matrix_UB_23      -0.0354524000
_diffrn_orient_matrix_UB_31      0.0607444000
_diffrn_orient_matrix_UB_32      0.0296216000
_diffrn_orient_matrix_UB_33      -0.0664510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                107
_reflns_number_total             134
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.014(8)
_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   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.065
_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)+(0.1139P)²+0.0294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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 0.500000 0.500000 0.500000 0.0863(11) Uani 1 48 d S T P . .
I1 I 0.500000 0.500000 0.000000 0.1934(19) Uani 1 16 d S T P . .
N1 N 1.000000 0.000000 -0.154(10) 0.49(6) Uani 1 8 d S T P . .


_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 3.7425(3) 9_565 ?
Cs1 I1 3.7424(3) 5_655 ?
Cs1 I1 3.7424(3) . ?
Cs1 I1 3.7424(3) 9 ?
Cs1 I1 3.7424(3) 5 ?
Cs1 I1 3.7424(3) 1_556 ?
N1 N1 1.63(11) 33_656 ?
N1 N1 1.63(11) 9_654 ?
N1 N1 1.63(11) 29_665 ?
N1 N1 1.63(11) 5_645 ?

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 90.0 9_565 . ?
I1 Cs1 I1 180.0 5 5_655 ?
I1 Cs1 I1 90.0 9_565 5_655 ?
I1 Cs1 I1 90.0 1_556 5_655 ?
I1 Cs1 I1 90.0 1_556 5 ?
I1 Cs1 I1 90.0 5 9 ?
I1 Cs1 I1 90.0 9_565 5 ?
I1 Cs1 I1 90.0 9_565 1_556 ?
I1 Cs1 I1 90.0 . 5 ?
I1 Cs1 I1 90.0 . 9 ?
I1 Cs1 I1 90.0 5_655 9 ?
I1 Cs1 I1 180.0 . 1_556 ?
I1 Cs1 I1 180.0 9_565 9 ?
I1 Cs1 I1 90.0 . 5_655 ?
I1 Cs1 I1 90.0 1_556 9 ?
Cs1 I1 Cs1 180.0 1_554 . ?
N1 N1 N1 60.000(3) 29_665 9_654 ?
N1 N1 N1 90.000(3) 29_665 5_645 ?
N1 N1 N1 90.000(3) 33_656 9_654 ?
N1 N1 N1 60.000(3) 33_656 5_645 ?
N1 N1 N1 60.000(3) 5_645 9_654 ?
N1 N1 N1 60.000(3) 33_656 29_665 ?


# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.882
# start Validation Reply Form
_vrf_PLAT031_sn-5_455k_auto      
;
PROBLEM: Refined Extinction Parameter Within Range of ...      1.750 Sigma 
RESPONSE: This is caused by organic cations becoming highly 
disordered at high temperatures.
;
_vrf_PLAT260_sn-5_455k_auto      
;
PROBLEM: Large Average Ueq of Residue Including        N1      0.487 Check 
RESPONSE: This is caused by organic cations becoming highly 
disordered at high temperatures.
;
_vrf_PLAT374_sn-5_455k_auto      
;
PROBLEM: Long   N - N         Bond  N1       - N1_a     .       1.63 Ang.  
RESPONSE: This is caused by organic cations becoming highly 
disordered at high temperatures.
;
####################################################################### 
# 
# 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_ljr_rt
_database_code_depnum_ccdc_archive 'CCDC 2235373'
loop_
_audit_author_name
_audit_author_address
'Zejie Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs4 I12, 4(C7 H16 N2)'
_chemical_formula_sum            'C28 H64 Cs4 I12 N8'
_chemical_formula_weight         2567.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Pb I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
N N 0.0061 0.0033 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.4486(8)
_cell_length_b                   21.4876(7)
_cell_length_c                   14.8333(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6517.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14883
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      31.1130
_cell_measurement_theta_min      1.9510
_shelx_estimated_absorpt_T_max   0.223
_shelx_estimated_absorpt_T_min   0.168
_exptl_absorpt_coefficient_mu    7.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37930
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.070
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   7.00   0.50    1.43    --    4.86 -99.00-180.00   50
  2  ω    -18.00  27.00   0.50    1.43    --   -5.71 -99.00 -60.00   90
  3  ω    -18.00  27.00   0.50    1.43    --   -5.71 -99.00 -30.00   90
  4  ω    -18.00  37.00   0.50    1.43    --    4.86 -99.00   0.00  110
  5  ω     -8.00  80.00   0.50    1.43    --    4.86  30.00 162.00  176
  6  ω    -36.00  33.00   0.50    1.43    --   -5.71  93.00 -26.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017249000
_diffrn_orient_matrix_UB_12      0.0039666000
_diffrn_orient_matrix_UB_13      -0.0473878000
_diffrn_orient_matrix_UB_21      0.0132910000
_diffrn_orient_matrix_UB_22      -0.0303391000
_diffrn_orient_matrix_UB_23      -0.0043500000
_diffrn_orient_matrix_UB_31      -0.0320114000
_diffrn_orient_matrix_UB_32      -0.0123869000
_diffrn_orient_matrix_UB_33      -0.0044576000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.634
_reflns_number_gt                11848
_reflns_number_total             14938
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 
;
 Flack x determined using 4496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         14938
_refine_ls_number_restraints     629
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.058
_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)+(0.0707P)²+43.1237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.547(2)
 0.453(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C7-N2 = N2-C4
 1.5 with sigma of 0.02
 N2-C6 = C6-C5
 1.5 with sigma of 0.02
 N1-C3 = N1-C1 = N1-C5 = N2-C2 = N2-C4 = N2-C7 = N2-C6
 1.5 with sigma of 0.01
 C22-C23 = C26-C27 = C24-C25
 1.5 with sigma of 0.01
 C24-N7 = N7-C22
 1.5 with sigma of 0.02
 C26-N7 = N7-C24
 1.5 with sigma of 0.02
 N8-C28 = N8-C25 = N8-C27 = N8-C23
 1.5 with sigma of 0.01
 C9-C8 = C11-C10 = C13-C12
 1.5 with sigma of 0.01
 C7-C4
 2.447 with sigma of 0.04
 N2-C5
 2.447 with sigma of 0.04
 C24-C22
 2.447 with sigma of 0.04
 C26-C24
 2.447 with sigma of 0.04
 C26-C27 \\sim C24-C25
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C17 \\sim C20 \\sim N6 \\sim C19 \\sim C16 \\sim C21 \\sim C18 \\sim N5 \\sim
C15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim C6 \\sim C4 \\sim C3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim N2 \\sim C6 \\sim C4 \\sim C5 \\sim C3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C9 \\sim C8 \\sim N4 \\sim N3 \\sim C11 \\sim C13 \\sim C12 \\sim
C10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N1 \\sim N2 \\sim C6 \\sim C4 \\sim C7 \\sim C2 \\sim C5 \\sim C3 \\sim C1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C28 \\sim C23 \\sim C24 \\sim C26 \\sim N8 \\sim C25 \\sim C27: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N7 \\sim C26 \\sim C24 \\sim C22: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C28) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(N7)
\\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, : with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N2, C6, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C21, C20, N6, C19, C16, C18, N5, C15, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, N2, C6, C4, C5, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C9, C8, N4, N3, C11, C13, C12, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, C23, C26, N8, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C25, C24, C23, C26, N8, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22, C23, C27, C28, C26, N8, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, C26, C27, N7, N8, C24, C22, C23, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6.a Ternary CH refined with riding coordinates:
 N5(H5), N3(H3), N1(H1), N7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C4(H4A,H4B), C20(H20A,H20B), C16(H16A,H16B),
 C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B), C15(H15A,H15B), C5(H5A,H5B),
 C2(H2A,H2B), C9(H9A,H9B), C8(H8A,H8B), C11(H11A,H11B), C13(H13A,H13B), C1(H1A,
 H1B), C12(H12A,H12B), C10(H10A,H10B), C26(H26A,H26B), C27(H27A,H27B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C22(H22A,H22B)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs3 Cs 0.27378(10) 0.50070(9) 0.60423(14) 0.0509(6) Uani 1 1 d . . . . .
Cs1 Cs 0.77931(8) 0.49771(9) 0.57881(13) 0.0452(5) Uani 1 1 d . . . . .
Cs4 Cs 0.03026(6) 0.75126(10) 0.59333(18) 0.0450(3) Uani 1 1 d . . . . .
Cs2 Cs 0.52271(7) 0.74629(10) 0.59116(19) 0.0494(3) Uani 1 1 d . . . . .
I5 I 0.50774(13) 0.72255(11) 0.34118(17) 0.0676(6) Uani 1 1 d . . . . .
I10 I 0.25205(13) 0.47833(12) 0.85235(18) 0.0744(10) Uani 1 1 d . . . . .
I6 I 0.50939(14) 0.76786(11) 0.84156(17) 0.0660(6) Uani 1 1 d . . . . .
I1 I 0.92373(12) 0.39270(11) 0.56175(19) 0.0697(7) Uani 1 1 d . . . . .
I12 I 0.16622(12) 0.86265(9) 0.5445(2) 0.0646(6) Uani 1 1 d . . . . .
I8 I 0.40376(10) 0.37808(9) 0.58056(16) 0.0531(6) Uani 1 1 d . . . . .
I9 I 0.16024(12) 0.36303(10) 0.58390(19) 0.0636(6) Uani 1 1 d . . . . .
I7 I 0.42069(11) 0.60311(10) 0.63278(17) 0.0584(5) Uani 1 1 d . . . . .
I11 I 0.16648(13) 0.63923(10) 0.6296(2) 0.0706(7) Uani 1 1 d . . . . .
I4 I 0.66113(12) 0.63068(10) 0.59728(17) 0.0581(5) Uani 1 1 d . . . . .
I3 I 0.90704(11) 0.62240(10) 0.60215(16) 0.0585(6) Uani 1 1 d . . . . .
I2 I 0.76312(12) 0.52066(10) 0.32943(16) 0.0615(7) Uani 1 1 d . . . . .
N2 N 0.2955(10) 0.2205(9) 0.2998(14) 0.069(4) Uani 1 1 d D U . . .
C6 C 0.2221(10) 0.2197(18) 0.295(2) 0.080(5) Uani 1 1 d D U . . .
H6A H 0.207164 0.177544 0.283865 0.096 Uiso 1 1 calc R U . . .
H6B H 0.207719 0.245556 0.245209 0.096 Uiso 1 1 calc R U . . .
C3 C 0.2835(17) 0.3284(15) 0.369(2) 0.080(5) Uani 1 1 d D U . . .
H3A H 0.320861 0.344006 0.402339 0.096 Uiso 1 1 calc R U . . .
H3B H 0.255910 0.363212 0.351814 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3082(16) 0.2866(10) 0.275(2) 0.073(5) Uani 1 1 d D U . . .
H4A H 0.283044 0.298453 0.222533 0.088 Uiso 1 1 calc R U . . .
H4B H 0.354232 0.293295 0.263003 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5699(12) 0.5491(11) 0.4024(13) 0.046(4) Uani 1 1 d . U . . .
H20A H 0.617258 0.550141 0.404669 0.055 Uiso 1 1 calc R U . . .
H20B H 0.553635 0.591136 0.410460 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4760(10) 0.5334(12) 0.3061(13) 0.047(4) Uani 1 1 d . U . . .
H16A H 0.457867 0.512880 0.253502 0.056 Uiso 1 1 calc R U . . .
H16B H 0.467237 0.577674 0.300900 0.056 Uiso 1 1 calc R U . . .
N6 N 0.5468(10) 0.5228(10) 0.3100(12) 0.048(3) Uani 1 1 d . U . . .
C19 C 0.5446(11) 0.5088(11) 0.4732(14) 0.046(4) Uani 1 1 d . U . . .
H19A H 0.525942 0.533760 0.521210 0.055 Uiso 1 1 calc R U . . .
H19B H 0.579777 0.483961 0.498263 0.055 Uiso 1 1 calc R U . . .
N5 N 0.4940(10) 0.4678(10) 0.4347(13) 0.055(4) Uani 1 1 d . U . . .
H5 H 0.473664 0.444615 0.484191 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5803(15) 0.5641(16) 0.234(2) 0.079(8) Uani 1 1 d . U . . .
H21A H 0.626504 0.566414 0.244706 0.118 Uiso 1 1 calc R U . . .
H21B H 0.561980 0.605218 0.234818 0.118 Uiso 1 1 calc R U . . .
H21C H 0.572632 0.545515 0.175876 0.118 Uiso 1 1 calc R U . . .
C18 C 0.5591(14) 0.4588(13) 0.3095(18) 0.060(4) Uani 1 1 d . U . . .
H18A H 0.604939 0.452584 0.323568 0.072 Uiso 1 1 calc R U . . .
H18B H 0.552011 0.443592 0.248754 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5217(14) 0.4217(14) 0.3692(18) 0.064(4) Uani 1 1 d . U . . .
H17A H 0.549038 0.391361 0.399643 0.077 Uiso 1 1 calc R U . . .
H17B H 0.487129 0.400006 0.337206 0.077 Uiso 1 1 calc R U . . .
C15 C 0.4433(12) 0.5076(14) 0.3925(17) 0.059(4) Uani 1 1 d . U . . .
H15A H 0.430721 0.541197 0.432635 0.071 Uiso 1 1 calc R U . . .
H15B H 0.404683 0.483414 0.377640 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3239(18) 0.1805(14) 0.227(2) 0.082(8) Uani 1 1 d D U . . .
H7A H 0.289641 0.156880 0.199105 0.122 Uiso 1 1 calc R U . . .
H7B H 0.355538 0.152690 0.252774 0.122 Uiso 1 1 calc R U . . .
H7C H 0.344687 0.206402 0.182833 0.122 Uiso 1 1 calc R U . . .
C5 C 0.1925(13) 0.2433(16) 0.381(2) 0.084(6) Uani 1 1 d D U . . .
H5A H 0.154191 0.268577 0.369359 0.101 Uiso 1 1 calc R U . . .
H5B H 0.180200 0.209054 0.420439 0.101 Uiso 1 1 calc R U . . .
C2 C 0.3158(16) 0.1979(15) 0.3916(16) 0.067(5) Uani 1 1 d D U . . .
H2A H 0.298663 0.156196 0.400473 0.080 Uiso 1 1 calc R U . . .
H2B H 0.363096 0.195321 0.393711 0.080 Uiso 1 1 calc R U . . .
C9 C 0.319(2) 0.6973(18) 0.292(2) 0.094(6) Uani 1 1 d D U . . .
H9A H 0.366430 0.695293 0.295139 0.113 Uiso 1 1 calc R U . . .
H9B H 0.301140 0.656173 0.281242 0.113 Uiso 1 1 calc R U . . .
C8 C 0.295(2) 0.7443(18) 0.225(2) 0.095(7) Uani 1 1 d D U . . .
H8A H 0.271368 0.722477 0.178815 0.114 Uiso 1 1 calc R U . . .
H8B H 0.333378 0.762991 0.197001 0.114 Uiso 1 1 calc R U . . .
N4 N 0.2873(18) 0.7309(18) 0.3777(19) 0.096(5) Uani 1 1 d . U . . .
C11 C 0.3138(18) 0.7928(17) 0.387(2) 0.092(6) Uani 1 1 d D U . . .
H11A H 0.359542 0.792061 0.370045 0.110 Uiso 1 1 calc R U . . .
H11B H 0.311740 0.804623 0.450468 0.110 Uiso 1 1 calc R U . . .
C13 C 0.2167(18) 0.7173(19) 0.378(2) 0.101(6) Uani 1 1 d D U . . .
H13A H 0.197238 0.723983 0.437315 0.122 Uiso 1 1 calc R U . . .
H13B H 0.207097 0.675495 0.357708 0.122 Uiso 1 1 calc R U . . .
N3 N 0.2530(15) 0.7957(15) 0.260(2) 0.099(6) Uani 1 1 d . U . . .
H3 H 0.235613 0.819587 0.209038 0.119 Uiso 1 1 calc R U . . .
C14 C 0.313(2) 0.696(2) 0.451(3) 0.118(11) Uani 1 1 d . U . . .
H14A H 0.355858 0.711275 0.465093 0.177 Uiso 1 1 calc R U . . .
H14B H 0.314905 0.653223 0.434920 0.177 Uiso 1 1 calc R U . . .
H14C H 0.284884 0.701516 0.502467 0.177 Uiso 1 1 calc R U . . .
N1 N 0.2460(11) 0.2816(11) 0.4233(19) 0.082(5) Uani 1 1 d D U . . .
H1 H 0.226200 0.304234 0.473749 0.098 Uiso 1 1 calc R U . . .
C1 C 0.2939(15) 0.2363(15) 0.463(2) 0.077(5) Uani 1 1 d D U . . .
H1A H 0.330516 0.258330 0.490145 0.093 Uiso 1 1 calc R U . . .
H1B H 0.273024 0.211404 0.509681 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1962(19) 0.7656(18) 0.312(2) 0.103(6) Uani 1 1 d D U . . .
H12A H 0.172359 0.797989 0.343478 0.123 Uiso 1 1 calc R U . . .
H12B H 0.166489 0.746756 0.268876 0.123 Uiso 1 1 calc R U . . .
C10 C 0.279(2) 0.8413(18) 0.333(2) 0.100(7) Uani 1 1 d D U . . .
H10A H 0.309179 0.871982 0.307906 0.121 Uiso 1 1 calc R U . . .
H10B H 0.244682 0.861739 0.365909 0.121 Uiso 1 1 calc R U . . .
C26 C 0.064(2) 0.5586(19) 0.279(3) 0.119(7) Uani 1 1 d D U . . .
H26A H 0.109340 0.558617 0.298889 0.142 Uiso 1 1 calc R U . . .
H26B H 0.058850 0.591127 0.234244 0.142 Uiso 1 1 calc R U . . .
C27 C 0.047(2) 0.4967(17) 0.239(3) 0.117(7) Uani 1 1 d D U . . .
H27A H 0.084653 0.476946 0.210103 0.141 Uiso 1 1 calc R U . . .
H27B H 0.011182 0.499234 0.196501 0.141 Uiso 1 1 calc R U . . .
N8 N 0.0286(15) 0.4660(15) 0.326(2) 0.119(6) Uani 1 1 d D U . . .
C28 C 0.026(3) 0.3966(16) 0.331(4) 0.128(11) Uani 1 1 d D U . . .
H28A H 0.024384 0.379713 0.270761 0.192 Uiso 1 1 calc R U . . .
H28B H -0.012595 0.384196 0.363112 0.192 Uiso 1 1 calc R U . . .
H28C H 0.064000 0.381382 0.361210 0.192 Uiso 1 1 calc R U . . .
C23 C -0.0437(16) 0.4794(17) 0.324(3) 0.120(8) Uani 1 1 d D U . . .
H23A H -0.061940 0.471447 0.264646 0.144 Uiso 1 1 calc R U . . .
H23B H -0.066763 0.454450 0.368075 0.144 Uiso 1 1 calc R U . . .
C24 C 0.053(2) 0.5454(18) 0.439(3) 0.125(7) Uani 1 1 d D U . . .
H24A H 0.094627 0.565527 0.450222 0.150 Uiso 1 1 calc R U . . .
H24B H 0.025327 0.549961 0.492119 0.150 Uiso 1 1 calc R U . . .
C25 C 0.062(2) 0.4785(18) 0.414(3) 0.123(7) Uani 1 1 d D U . . .
H25A H 0.042653 0.452118 0.460490 0.148 Uiso 1 1 calc R U . . .
H25B H 0.107732 0.468808 0.409588 0.148 Uiso 1 1 calc R U . . .
C22 C -0.0470(17) 0.5464(17) 0.347(3) 0.122(9) Uani 1 1 d D U . . .
H22A H -0.069684 0.568936 0.299369 0.146 Uiso 1 1 calc R U . . .
H22B H -0.070904 0.552139 0.402587 0.146 Uiso 1 1 calc R U . . .
N7 N 0.0203(15) 0.5703(18) 0.356(2) 0.131(7) Uani 1 1 d D U . . .
H7 H 0.017191 0.615498 0.363567 0.157 Uiso 1 1 calc R U . . .


_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
Cs3 I10 3.738(3) . ?
Cs3 I10 3.789(3) 2_564 ?
Cs3 I8 3.759(3) . ?
Cs3 I9 3.773(3) . ?
Cs3 I7 3.748(3) . ?
Cs3 I11 3.717(3) . ?
Cs1 I1 3.725(3) . ?
Cs1 I12 3.746(3) 3_545 ?
Cs1 I4 3.752(3) . ?
Cs1 I3 3.758(3) . ?
Cs1 I2 3.753(3) 2_565 ?
Cs1 I2 3.746(3) . ?
Cs4 I5 3.748(4) 4_465 ?
Cs4 I6 3.781(4) 4_464 ?
Cs4 I12 3.739(3) . ?
Cs4 I8 3.762(2) 3_455 ?
Cs4 I11 3.721(3) . ?
Cs4 I3 3.746(3) 1_455 ?
Cs2 I5 3.755(4) . ?
Cs2 I6 3.753(4) . ?
Cs2 I1 3.766(3) 3_455 ?
Cs2 I9 3.770(3) 3 ?
Cs2 I7 3.768(3) . ?
Cs2 I4 3.767(3) . ?
N2 C6 1.503(12) . ?
N2 C4 1.489(12) . ?
N2 C7 1.495(12) . ?
N2 C2 1.503(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.51(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.73(5) . ?
C3 N1 1.501(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 N6 1.56(2) . ?
C20 C19 1.46(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N6 1.47(3) . ?
C16 C15 1.55(3) . ?
N6 C21 1.59(3) . ?
N6 C18 1.40(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N5 1.47(3) . ?
N5 H5 0.9800 . ?
N5 C17 1.50(3) . ?
N5 C15 1.48(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.42(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N1 1.502(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.42(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.492(13) . ?
C9 N4 1.60(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N3 1.50(4) . ?
N4 C11 1.44(5) . ?
N4 C13 1.47(5) . ?
N4 C14 1.41(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.496(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.492(13) . ?
N3 H3 0.9800 . ?
N3 C12 1.54(4) . ?
N3 C10 1.55(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N1 H1 0.9800 . ?
N1 C1 1.505(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.497(12) . ?
C26 N7 1.48(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N8 1.500(13) . ?
N8 C28 1.494(13) . ?
N8 C23 1.506(13) . ?
N8 C25 1.500(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.481(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.495(12) . ?
C24 N7 1.499(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N7 1.48(2) . ?
N7 H7 0.9800 . ?

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
I10 Cs3 I10 166.42(11) . 2_564 ?
I10 Cs3 I8 94.93(8) . . ?
I10 Cs3 I9 84.53(8) . . ?
I10 Cs3 I7 93.41(8) . . ?
I8 Cs3 I10 94.25(7) . 2_564 ?
I8 Cs3 I9 83.00(6) . . ?
I9 Cs3 I10 86.69(8) . 2_564 ?
I7 Cs3 I10 97.79(8) . 2_564 ?
I7 Cs3 I8 81.69(6) . . ?
I7 Cs3 I9 164.31(7) . . ?
I11 Cs3 I10 86.18(8) . . ?
I11 Cs3 I10 86.29(8) . 2_564 ?
I11 Cs3 I8 171.18(8) . . ?
I11 Cs3 I9 105.83(7) . . ?
I11 Cs3 I7 89.52(7) . . ?
I1 Cs1 I12 90.63(6) . 3_545 ?
I1 Cs1 I4 167.63(7) . . ?
I1 Cs1 I3 83.52(7) . . ?
I1 Cs1 I2 94.21(8) . 2_565 ?
I1 Cs1 I2 94.74(7) . . ?
I12 Cs1 I4 101.67(6) 3_545 . ?
I12 Cs1 I3 173.78(8) 3_545 . ?
I12 Cs1 I2 85.03(8) 3_545 . ?
I12 Cs1 I2 89.92(8) 3_545 2_565 ?
I4 Cs1 I3 84.15(6) . . ?
I4 Cs1 I2 87.19(7) . 2_565 ?
I2 Cs1 I4 85.12(7) . . ?
I2 Cs1 I3 93.36(7) . . ?
I2 Cs1 I3 92.58(7) 2_565 . ?
I2 Cs1 I2 169.76(9) . 2_565 ?
I5 Cs4 I6 166.25(6) 4_465 4_464 ?
I5 Cs4 I8 81.73(7) 4_465 3_455 ?
I12 Cs4 I5 100.68(9) . 4_465 ?
I12 Cs4 I6 87.83(9) . 4_464 ?
I12 Cs4 I8 92.17(6) . 3_455 ?
I12 Cs4 I3 168.51(10) . 1_455 ?
I8 Cs4 I6 87.21(7) 3_455 4_464 ?
I11 Cs4 I5 92.72(9) . 4_465 ?
I11 Cs4 I6 99.02(9) . 4_464 ?
I11 Cs4 I12 83.42(5) . . ?
I11 Cs4 I8 172.19(10) . 3_455 ?
I11 Cs4 I3 91.16(7) . 1_455 ?
I3 Cs4 I5 89.66(7) 1_455 4_465 ?
I3 Cs4 I6 83.01(7) 1_455 4_464 ?
I3 Cs4 I8 94.29(5) 1_455 3_455 ?
I5 Cs2 I1 87.44(8) . 3_455 ?
I5 Cs2 I9 97.06(8) . 3 ?
I5 Cs2 I7 90.33(8) . . ?
I5 Cs2 I4 89.74(8) . . ?
I6 Cs2 I5 171.13(6) . . ?
I6 Cs2 I1 88.42(8) . 3_455 ?
I6 Cs2 I9 90.01(8) . 3 ?
I6 Cs2 I7 84.17(8) . . ?
I6 Cs2 I4 96.44(8) . . ?
I1 Cs2 I9 80.89(6) 3_455 3 ?
I1 Cs2 I7 113.79(6) 3_455 . ?
I1 Cs2 I4 163.22(8) 3_455 . ?
I7 Cs2 I9 163.93(8) . 3 ?
I4 Cs2 I9 83.05(5) . 3 ?
I4 Cs2 I7 82.74(6) . . ?
Cs4 I5 Cs2 159.75(9) 4_564 . ?
Cs3 I10 Cs3 160.30(9) . 2_565 ?
Cs2 I6 Cs4 162.91(9) . 4_565 ?
Cs1 I1 Cs2 157.54(10) . 3_545 ?
Cs4 I12 Cs1 158.23(11) . 3_455 ?
Cs3 I8 Cs4 171.57(10) . 3_545 ?
Cs2 I9 Cs3 168.11(9) 3_445 . ?
Cs3 I7 Cs2 154.78(9) . . ?
Cs3 I11 Cs4 161.00(12) . . ?
Cs1 I4 Cs2 169.84(9) . . ?
Cs4 I3 Cs1 172.45(10) 1_655 . ?
Cs1 I2 Cs1 163.01(8) . 2_564 ?
C4 N2 C6 100(2) . . ?
C4 N2 C7 108(2) . . ?
C4 N2 C2 119(2) . . ?
C7 N2 C6 110(2) . . ?
C7 N2 C2 111(2) . . ?
C2 N2 C6 108(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C5 111(2) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
N1 C3 H3A 111.1 . . ?
N1 C3 H3B 111.1 . . ?
N1 C3 C4 103(2) . . ?
N2 C4 C3 104.4(19) . . ?
N2 C4 H4A 110.9 . . ?
N2 C4 H4B 110.9 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
H20A C20 H20B 108.4 . . ?
N6 C20 H20A 110.1 . . ?
N6 C20 H20B 110.1 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C19 C20 N6 108.2(18) . . ?
H16A C16 H16B 108.2 . . ?
N6 C16 H16A 109.7 . . ?
N6 C16 H16B 109.7 . . ?
N6 C16 C15 109.8(18) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C20 N6 C21 107.0(18) . . ?
C16 N6 C20 106.1(17) . . ?
C16 N6 C21 108(2) . . ?
C18 N6 C20 108(2) . . ?
C18 N6 C16 109(2) . . ?
C18 N6 C21 118(2) . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C20 C19 N5 109.0(18) . . ?
H19A C19 H19B 108.3 . . ?
N5 C19 H19A 109.9 . . ?
N5 C19 H19B 109.9 . . ?
C19 N5 H5 108.1 . . ?
C19 N5 C17 112.5(18) . . ?
C19 N5 C15 108.0(19) . . ?
C17 N5 H5 108.1 . . ?
C15 N5 H5 108.1 . . ?
C15 N5 C17 112(2) . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C18 H18A 108.0 . . ?
N6 C18 H18B 108.0 . . ?
N6 C18 C17 117(2) . . ?
H18A C18 H18B 107.3 . . ?
C17 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
N5 C17 H17A 111.0 . . ?
N5 C17 H17B 111.0 . . ?
C18 C17 N5 104(2) . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
N5 C15 C16 104.7(18) . . ?
N5 C15 H15A 110.8 . . ?
N5 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
N1 C5 C6 104(2) . . ?
N1 C5 H5A 110.9 . . ?
N1 C5 H5B 110.9 . . ?
N2 C2 H2A 108.8 . . ?
N2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 N2 114(2) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H9A C9 H9B 110.2 . . ?
C8 C9 H9A 112.7 . . ?
C8 C9 H9B 112.7 . . ?
C8 C9 N4 95(3) . . ?
N4 C9 H9A 112.7 . . ?
N4 C9 H9B 112.7 . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C9 C8 N3 118(3) . . ?
H8A C8 H8B 107.2 . . ?
N3 C8 H8A 107.9 . . ?
N3 C8 H8B 107.9 . . ?
C11 N4 C9 110(3) . . ?
C11 N4 C13 123(4) . . ?
C13 N4 C9 108(3) . . ?
C14 N4 C9 103(3) . . ?
C14 N4 C11 105(3) . . ?
C14 N4 C13 105(3) . . ?
N4 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
N4 C11 C10 114(3) . . ?
H11A C11 H11B 107.6 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
N4 C13 H13A 112.2 . . ?
N4 C13 H13B 112.2 . . ?
N4 C13 C12 98(3) . . ?
H13A C13 H13B 109.8 . . ?
C12 C13 H13A 112.2 . . ?
C12 C13 H13B 112.2 . . ?
C8 N3 H3 109.4 . . ?
C8 N3 C12 107(3) . . ?
C8 N3 C10 120(3) . . ?
C12 N3 H3 109.4 . . ?
C12 N3 C10 100(3) . . ?
C10 N3 H3 109.4 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 N1 C5 121(3) . . ?
C3 N1 H1 106.7 . . ?
C3 N1 C1 108(2) . . ?
C5 N1 H1 106.7 . . ?
C5 N1 C1 106(2) . . ?
C1 N1 H1 106.7 . . ?
C2 C1 N1 107(3) . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
N1 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C13 C12 N3 114(3) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
N3 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C11 C10 N3 96(3) . . ?
C11 C10 H10A 112.6 . . ?
C11 C10 H10B 112.6 . . ?
N3 C10 H10A 112.6 . . ?
N3 C10 H10B 112.6 . . ?
H10A C10 H10B 110.1 . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
N7 C26 H26A 109.9 . . ?
N7 C26 H26B 109.9 . . ?
N7 C26 C27 109(3) . . ?
C26 C27 H27A 112.5 . . ?
C26 C27 H27B 112.5 . . ?
C26 C27 N8 96(3) . . ?
H27A C27 H27B 110.1 . . ?
N8 C27 H27A 112.5 . . ?
N8 C27 H27B 112.5 . . ?
C27 N8 C23 99(3) . . ?
C28 N8 C27 119(4) . . ?
C28 N8 C23 99(3) . . ?
C28 N8 C25 99(3) . . ?
C25 N8 C27 124(3) . . ?
C25 N8 C23 115(3) . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C23 H23A 111.1 . . ?
N8 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C22 C23 N8 103(3) . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H24A C24 H24B 109.4 . . ?
C25 C24 H24A 111.6 . . ?
C25 C24 H24B 111.6 . . ?
C25 C24 N7 101(3) . . ?
N7 C24 H24A 111.6 . . ?
N7 C24 H24B 111.6 . . ?
N8 C25 H25A 109.7 . . ?
N8 C25 H25B 109.7 . . ?
C24 C25 N8 110(3) . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
N7 C22 C23 108(3) . . ?
N7 C22 H22A 110.0 . . ?
N7 C22 H22B 110.0 . . ?
C26 N7 C24 108(3) . . ?
C26 N7 H7 107.1 . . ?
C24 N7 H7 107.1 . . ?
C22 N7 C26 116(3) . . ?
C22 N7 C24 112(3) . . ?
C22 N7 H7 107.1 . . ?

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
N2 C6 C5 N1 22(4) . . . . ?
N2 C2 C1 N1 11(4) . . . . ?
C6 N2 C4 C3 72(3) . . . . ?
C6 N2 C2 C1 -63(4) . . . . ?
C6 C5 N1 C3 47(4) . . . . ?
C6 C5 N1 C1 -77(3) . . . . ?
C3 N1 C1 C2 -73(3) . . . . ?
C4 N2 C6 C5 -83(3) . . . . ?
C4 N2 C2 C1 50(4) . . . . ?
C4 C3 N1 C5 -51(3) . . . . ?
C4 C3 N1 C1 72(3) . . . . ?
C20 N6 C18 C17 68(3) . . . . ?
C20 C19 N5 C17 68(3) . . . . ?
C20 C19 N5 C15 -56(2) . . . . ?
C16 N6 C18 C17 -47(3) . . . . ?
N6 C20 C19 N5 -14(3) . . . . ?
N6 C16 C15 N5 -14(3) . . . . ?
N6 C18 C17 N5 -17(3) . . . . ?
C19 C20 N6 C16 70(2) . . . . ?
C19 C20 N6 C21 -175(2) . . . . ?
C19 C20 N6 C18 -47(3) . . . . ?
C19 N5 C17 C18 -51(3) . . . . ?
C19 N5 C15 C16 73(2) . . . . ?
C21 N6 C18 C17 -171(2) . . . . ?
C17 N5 C15 C16 -52(3) . . . . ?
C15 C16 N6 C20 -52(3) . . . . ?
C15 C16 N6 C21 -166(2) . . . . ?
C15 C16 N6 C18 64(3) . . . . ?
C15 N5 C17 C18 71(3) . . . . ?
C7 N2 C6 C5 163(3) . . . . ?
C7 N2 C4 C3 -173(3) . . . . ?
C7 N2 C2 C1 176(3) . . . . ?
C5 N1 C1 C2 58(3) . . . . ?
C2 N2 C6 C5 42(4) . . . . ?
C2 N2 C4 C3 -45(3) . . . . ?
C9 C8 N3 C12 -53(5) . . . . ?
C9 C8 N3 C10 61(5) . . . . ?
C9 N4 C11 C10 86(4) . . . . ?
C9 N4 C13 C12 -81(4) . . . . ?
C8 C9 N4 C11 -60(4) . . . . ?
C8 C9 N4 C13 77(4) . . . . ?
C8 C9 N4 C14 -172(4) . . . . ?
C8 N3 C12 C13 49(5) . . . . ?
C8 N3 C10 C11 -41(4) . . . . ?
N4 C9 C8 N3 -3(5) . . . . ?
N4 C11 C10 N3 -25(4) . . . . ?
N4 C13 C12 N3 12(5) . . . . ?
C11 N4 C13 C12 49(4) . . . . ?
C13 N4 C11 C10 -44(4) . . . . ?
C14 N4 C11 C10 -164(3) . . . . ?
C14 N4 C13 C12 169(3) . . . . ?
N1 C3 C4 N2 -13(3) . . . . ?
C12 N3 C10 C11 77(3) . . . . ?
C10 N3 C12 C13 -78(4) . . . . ?
C26 C27 N8 C28 -162(4) . . . . ?
C26 C27 N8 C23 93(4) . . . . ?
C26 C27 N8 C25 -36(5) . . . . ?
C27 C26 N7 C24 91(4) . . . . ?
C27 C26 N7 C22 -35(5) . . . . ?
C27 N8 C23 C22 -75(4) . . . . ?
C27 N8 C25 C24 62(6) . . . . ?
N8 C23 C22 N7 3(5) . . . . ?
C28 N8 C23 C22 163(4) . . . . ?
C28 N8 C25 C24 -163(4) . . . . ?
C23 N8 C25 C24 -59(5) . . . . ?
C23 C22 N7 C26 54(5) . . . . ?
C23 C22 N7 C24 -70(5) . . . . ?
C25 N8 C23 C22 59(5) . . . . ?
C25 C24 N7 C26 -59(4) . . . . ?
C25 C24 N7 C22 70(4) . . . . ?
N7 C26 C27 N8 -34(5) . . . . ?
N7 C24 C25 N8 -6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.863
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.547(2)
2 0.453(2)
# start Validation Reply Form
_vrf_SYMMS02_ljr_rt              
;
PROBLEM: All angles should not be 90 for a monoclinic cell
RESPONSE: The pristine crystal crystallized in monoclinic system. Because 
of the doping of Sn, the crystal is converted from monoclinic to orthorhombic, 
where the non-right angle is infinitely close to ninety degrees. As a result, the 
system automatically identifies it as monoclinic crystal system during 
the process of data collection and reduction.
;
_vrf_PLAT181_ljr_rt              
;
PROBLEM: All Angles Exactly 90 Degrees in Monoclinic Cell     Please Check 
RESPONSE: The pristine crystal crystallized in monoclinic system. Because 
of the doping of Sn, the crystal is converted from monoclinic to orthorhombic, 
where the non-right angle is infinitely close to ninety degrees. As a result, the 
system automatically identifies it as monoclinic crystal system during 
the process of data collection and reduction.
;
_vrf_PLAT182_ljr_rt              
;
PROBLEM: All Angles with zero s.u. in Monoclinic Cell ...     Please Check 
RESPONSE: The pristine crystal crystallized in monoclinic system. Because 
of the doping of Sn, the crystal is converted from monoclinic to orthorhombic, 
where the non-right angle is infinitely close to ninety degrees. As a result, the 
system automatically identifies it as monoclinic crystal system during 
the process of data collection and reduction.
;
_vrf_PLAT342_ljr_rt              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.045 Ang.  
RESPONSE: This is because the crystal quality deteriorates after Sn doping, 
and there is a slight disorder of organic cations
;
# end Validation Reply Form
####################################################################### 
# 
# 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_sn-20_auto
_database_code_depnum_ccdc_archive 'CCDC 2234582'
loop_
_audit_author_name
_audit_author_address
'Zejie Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-01-05 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs2 I6, C7 H12 N2, C7 H16 N2'
_chemical_formula_sum            'C14 H28 Cs2 I6 N4'
_chemical_formula_weight         1279.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs I C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
N N 0.0061 0.0033 '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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
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'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   14.8348(3)
_cell_length_b                   21.4841(4)
_cell_length_c                   20.4535(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6518.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27572
_cell_measurement_temperature    299.48(10)
_cell_measurement_theta_max      31.3270
_cell_measurement_theta_min      1.9760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.48(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  36.00   0.50    0.50    --    4.86 -99.00 -85.00  104
  2  ω    -56.00   4.00   0.50    0.50    --    4.86 -37.00 -90.00  120
  3  ω     -3.00  36.00   0.50    0.50    --    4.86 -99.00 150.00   78
  4  ω     -7.00  77.00   0.50    0.50    --    4.86  37.00  60.00  168
  5  ω    -26.00  -1.00   0.50    0.50    --    4.86  99.00  20.00   50
  6  ω    -38.00  20.00   0.50    0.50    --   -5.71  99.00  20.00  116
  7  ω    -13.00  12.00   0.50    0.50    --   -5.71 -99.00 120.00   50
  8  ω    -18.00  27.00   0.50    0.50    --   -5.71 -99.00  90.00   90
  9  ω    -17.00   8.00   0.50    0.50    --   -5.71 -99.00  60.00   50
 10  ω    -16.00  26.00   0.50    0.50    --   -5.71 -99.00-120.00   84
 11  ω    -70.00   9.00   0.50    0.50    --   -5.71 -57.00-180.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0152406500
_diffrn_orient_matrix_UB_12      0.0142240500
_diffrn_orient_matrix_UB_13      -0.0376806000
_diffrn_orient_matrix_UB_21      -0.0299377500
_diffrn_orient_matrix_UB_22      0.0013506500
_diffrn_orient_matrix_UB_23      0.0240700000
_diffrn_orient_matrix_UB_31      0.0086344000
_diffrn_orient_matrix_UB_32      0.0297586000
_diffrn_orient_matrix_UB_33      0.0169309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5484
_reflns_number_total             5744
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.757
_refine_diff_density_min         -2.440
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     335
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.200
_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)+420.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61(18)
 0.39(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C13-C12 = C9-C8 = C11-C10
 1.5 with sigma of 0.01
 N1-C3 = C3-C4
 1.5 with sigma of 0.02
 N3-C9
 2.52 with sigma of 0.04
 N3-C12
 2.52 with sigma of 0.04
 N3-C10
 2.52 with sigma of 0.04
 N1-C4
 2.445 with sigma of 0.04
 C5-C6 \\sim C4-C3 \\sim C2-C1
 with sigma of 0.02
 N1-C3 \\sim N1-C1 \\sim N1-C5
 with sigma of 0.02
 C9-C8 \\sim C13-C12
 with sigma of 0.02
 N4-C9 \\sim N4-C14 \\sim N4-C12
 with sigma of 0.02
 N3-C8 \\sim N3-C13 \\sim N3-C11
 with sigma of 0.02
 C9-C8 \\sim C11-C10 \\sim C13-C12
 with sigma of 0.02
 N4-C9 \\sim N4-C12 \\sim N4-C10 \\sim N4-C14
 with sigma of 0.02
4. Rigid bond restraints
 C11, C12, N4, C13, C9, C14, C10, N3, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C7 \\sim N2 \\sim C2 \\sim C4 \\sim C6 \\sim C1 \\sim C3 \\sim C5 \\sim N1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C12 \\sim N4 \\sim C13 \\sim C9 \\sim C14 \\sim N3 \\sim C8: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C12 \\sim N4 \\sim C13 \\sim C9 \\sim C10 \\sim N3 \\sim C8 \\sim
C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(I3) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.4
Uanis(I1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C7, N2, C2, C4, C6, C1, C3, C5, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C12, N4, C13, C9, C10, N3, C8, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7.a Ternary CH refined with riding coordinates:
 N1(H1), N3(H3)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C1(H1A,H1B), C6(H6A,H6B), C12(H12A,H12B), C9(H9A,
 H9B), C13(H13A,H13B), C11(H11A,H11B), C8(H8A,H8B), C10(H10A,H10B)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_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
Cs2 Cs 0.500000 0.500000 0.76678(12) 0.0441(6) Uani 1 2 d S T P . .
Cs1 Cs 0.48664(12) 0.74828(8) 0.51971(10) 0.0455(4) Uani 1 1 d . . . . .
Cs3 Cs 1.000000 0.500000 0.77432(14) 0.0495(7) Uani 1 2 d S T P . .
I2 I 0.50965(16) 0.87233(10) 0.39161(10) 0.0520(5) Uani 1 1 d . . . . .
I1 I 0.46301(18) 0.64517(10) 0.37428(11) 0.0601(6) Uani 1 1 d . U . . .
I5 I 0.45669(19) 0.61168(11) 0.63049(13) 0.0651(7) Uani 1 1 d . . . . .
I3 I 0.50604(17) 0.88383(12) 0.63560(12) 0.0610(7) Uani 1 1 d . U . . .
I6 I 0.74994(16) 0.52277(13) 0.78823(14) 0.0682(7) Uani 1 1 d . . . . .
I4 I 0.23802(15) 0.77083(12) 0.53862(15) 0.0683(7) Uani 1 1 d . . . . .
N2 N 0.706(2) 0.529(2) 0.5039(16) 0.088(6) Uani 1 1 d . U . . .
C2 C 0.804(2) 0.553(2) 0.4781(19) 0.084(7) Uani 1 1 d D U . . .
H2A H 0.805520 0.552596 0.430683 0.100 Uiso 1 1 calc R U . . .
H2B H 0.814840 0.595022 0.492930 0.100 Uiso 1 1 calc R U . . .
N1 N 0.835(2) 0.4667(16) 0.5488(14) 0.093(6) Uani 1 1 d D U . . .
H1 H 0.882486 0.440363 0.566921 0.111 Uiso 1 1 calc R U . . .
C3 C 0.769(2) 0.4269(18) 0.514(2) 0.095(7) Uani 1 1 d D U . . .
C4 C 0.694(2) 0.462(2) 0.4829(19) 0.090(7) Uani 1 1 d D U . . .
H4A H 0.636425 0.446012 0.497200 0.108 Uiso 1 1 calc R U . . .
H4B H 0.697911 0.458463 0.435710 0.108 Uiso 1 1 calc R U . . .
C1 C 0.875(2) 0.5114(19) 0.5036(18) 0.087(7) Uani 1 1 d D U . . .
H1A H 0.903921 0.489547 0.467759 0.104 Uiso 1 1 calc R U . . .
H1B H 0.920609 0.535804 0.526084 0.104 Uiso 1 1 calc R U . . .
C6 C 0.713(3) 0.535(2) 0.5783(19) 0.089(7) Uani 1 1 d D U . . .
H6A H 0.733498 0.576623 0.589815 0.107 Uiso 1 1 calc R U . . .
H6B H 0.654309 0.528515 0.598307 0.107 Uiso 1 1 calc R U . . .
C7 C 0.638(3) 0.564(2) 0.479(2) 0.094(11) Uani 1 1 d . U . . .
H7A H 0.660650 0.603835 0.466071 0.142 Uiso 1 1 calc R U . . .
H7B H 0.591776 0.569381 0.511561 0.142 Uiso 1 1 calc R U . . .
H7C H 0.612303 0.543298 0.441544 0.142 Uiso 1 1 calc R U . . .
C5 C 0.778(3) 0.488(2) 0.6016(18) 0.092(7) Uani 1 1 d D U . . .
C12 C 0.696(3) 0.699(2) 0.224(2) 0.102(7) Uani 1 1 d D U . . .
H12A H 0.698786 0.699484 0.176750 0.122 Uiso 1 1 calc R U . . .
H12B H 0.681071 0.657847 0.239109 0.122 Uiso 1 1 calc R U . . .
C9 C 0.781(3) 0.712(3) 0.3266(19) 0.111(8) Uani 1 1 d D U . . .
H9A H 0.784867 0.668386 0.336743 0.134 Uiso 1 1 calc R U . . .
H9B H 0.833002 0.732982 0.346187 0.134 Uiso 1 1 calc R U . . .
N3 N 0.657(2) 0.7876(17) 0.3055(15) 0.110(7) Uani 1 1 d D U . . .
H3 H 0.605281 0.809569 0.324432 0.132 Uiso 1 1 calc R U . . .
N4 N 0.782(2) 0.7217(18) 0.2535(16) 0.109(7) Uani 1 1 d D U . . .
C13 C 0.628(3) 0.746(2) 0.2481(19) 0.103(8) Uani 1 1 d D U . . .
H13A H 0.574457 0.723254 0.261116 0.124 Uiso 1 1 calc R U . . .
H13B H 0.611778 0.772403 0.211765 0.124 Uiso 1 1 calc R U . . .
C11 C 0.725(3) 0.834(2) 0.273(2) 0.111(8) Uani 1 1 d D U . . .
H11A H 0.695182 0.862724 0.244131 0.133 Uiso 1 1 calc R U . . .
H11B H 0.758823 0.856905 0.305934 0.133 Uiso 1 1 calc R U . . .
C14 C 0.854(3) 0.685(3) 0.220(3) 0.121(12) Uani 1 1 d D U . . .
H14A H 0.833768 0.642987 0.213727 0.181 Uiso 1 1 calc R U . . .
H14B H 0.907693 0.684711 0.246576 0.181 Uiso 1 1 calc R U . . .
H14C H 0.867551 0.703425 0.178455 0.181 Uiso 1 1 calc R U . . .
C8 C 0.696(3) 0.739(2) 0.354(2) 0.112(8) Uani 1 1 d D U . . .
H8A H 0.708170 0.758859 0.395337 0.135 Uiso 1 1 calc R U . . .
H8B H 0.652619 0.706120 0.360577 0.135 Uiso 1 1 calc R U . . .
C10 C 0.785(3) 0.790(2) 0.236(2) 0.110(8) Uani 1 1 d D U . . .
H10A H 0.846832 0.803886 0.241537 0.132 Uiso 1 1 calc R U . . .
H10B H 0.770504 0.793518 0.190197 0.132 Uiso 1 1 calc R U . . .


_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
Cs2 I2 3.750(3) 6_665 ?
Cs2 I2 3.750(3) 5_545 ?
Cs2 I5 3.734(3) 2_665 ?
Cs2 I5 3.734(3) . ?
Cs2 I6 3.766(2) . ?
Cs2 I6 3.766(2) 2_665 ?
Cs1 I2 3.753(3) . ?
Cs1 I1 3.725(3) . ?
Cs1 I5 3.734(3) . ?
Cs1 I3 3.766(3) . ?
Cs1 I4 3.740(3) . ?
Cs1 I4 3.772(3) 3_565 ?
Cs3 I1 3.769(3) 8_645 ?
Cs3 I1 3.769(3) 7 ?
Cs3 I3 3.780(3) 4_645 ?
Cs3 I3 3.780(3) 3_565 ?
Cs3 I6 3.753(2) 2_765 ?
Cs3 I6 3.753(2) . ?
N2 C2 1.64(5) . ?
N2 C4 1.51(6) . ?
N2 C6 1.53(5) . ?
N2 C7 1.36(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.47(3) . ?
N1 H1 0.9800 . ?
N1 C3 1.48(2) . ?
N1 C1 1.46(3) . ?
N1 C5 1.45(3) . ?
C3 C4 1.48(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.48(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N4 1.50(3) . ?
C12 C13 1.494(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N4 1.51(3) . ?
C9 C8 1.495(13) . ?
N3 H3 0.9800 . ?
N3 C13 1.54(3) . ?
N3 C11 1.57(3) . ?
N3 C8 1.54(3) . ?
N4 C14 1.49(3) . ?
N4 C10 1.50(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.503(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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 Cs2 I2 94.18(9) 6_665 5_545 ?
I2 Cs2 I6 88.74(6) 6_665 2_665 ?
I2 Cs2 I6 82.14(6) 5_545 2_665 ?
I2 Cs2 I6 82.14(6) 6_665 . ?
I2 Cs2 I6 88.74(6) 5_545 . ?
I5 Cs2 I2 170.04(6) 2_665 6_665 ?
I5 Cs2 I2 91.82(5) 2_665 5_545 ?
I5 Cs2 I2 170.04(6) . 5_545 ?
I5 Cs2 I2 91.82(5) . 6_665 ?
I5 Cs2 I5 83.40(10) 2_665 . ?
I5 Cs2 I6 99.96(7) . . ?
I5 Cs2 I6 90.06(6) . 2_665 ?
I5 Cs2 I6 90.06(6) 2_665 . ?
I5 Cs2 I6 99.96(7) 2_665 2_665 ?
I6 Cs2 I6 166.62(11) 2_665 . ?
I2 Cs1 I3 83.30(6) . . ?
I2 Cs1 I4 93.38(7) . 3_565 ?
I1 Cs1 I2 82.73(7) . . ?
I1 Cs1 I5 90.34(6) . . ?
I1 Cs1 I3 165.83(8) . . ?
I1 Cs1 I4 93.83(7) . . ?
I1 Cs1 I4 96.33(7) . 3_565 ?
I5 Cs1 I2 173.01(8) . . ?
I5 Cs1 I3 103.59(8) . . ?
I5 Cs1 I4 85.51(7) . . ?
I5 Cs1 I4 88.28(7) . 3_565 ?
I3 Cs1 I4 86.79(7) . 3_565 ?
I4 Cs1 I2 94.01(7) . . ?
I4 Cs1 I3 84.84(7) . . ?
I4 Cs1 I4 168.12(10) . 3_565 ?
I1 Cs3 I1 114.30(11) 8_645 7 ?
I1 Cs3 I3 163.12(9) 7 3_565 ?
I1 Cs3 I3 81.80(5) 7 4_645 ?
I1 Cs3 I3 81.80(5) 8_645 3_565 ?
I1 Cs3 I3 163.12(9) 8_645 4_645 ?
I3 Cs3 I3 82.71(10) 4_645 3_565 ?
I6 Cs3 I1 89.71(6) . 8_645 ?
I6 Cs3 I1 89.71(6) 2_765 7 ?
I6 Cs3 I1 85.57(6) 2_765 8_645 ?
I6 Cs3 I1 85.57(6) . 7 ?
I6 Cs3 I3 96.87(7) . 4_645 ?
I6 Cs3 I3 89.67(6) . 3_565 ?
I6 Cs3 I3 89.67(6) 2_765 4_645 ?
I6 Cs3 I3 96.87(7) 2_765 3_565 ?
I6 Cs3 I6 171.30(12) . 2_765 ?
Cs2 I2 Cs1 172.43(8) 5_554 . ?
Cs1 I1 Cs3 155.70(9) . 7_454 ?
Cs2 I5 Cs1 159.65(9) . . ?
Cs1 I3 Cs3 168.89(9) . 3_465 ?
Cs3 I6 Cs2 161.37(9) . . ?
Cs1 I4 Cs1 161.87(9) . 3_465 ?
C4 N2 C2 108(3) . . ?
C4 N2 C6 112(3) . . ?
C6 N2 C2 103(3) . . ?
C7 N2 C2 112(3) . . ?
C7 N2 C4 110(4) . . ?
C7 N2 C6 112(4) . . ?
N2 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 N2 109(3) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 N1 H1 108.8 . . ?
C1 N1 H1 108.8 . . ?
C1 N1 C3 110(3) . . ?
C5 N1 H1 108.8 . . ?
C5 N1 C3 99(3) . . ?
C5 N1 C1 120(3) . . ?
N1 C3 C4 114(3) . . ?
N2 C4 H4A 110.5 . . ?
N2 C4 H4B 110.5 . . ?
C3 C4 N2 106(3) . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N1 C1 C2 109(3) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C5 C6 N2 108(4) . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C5 C6 111(3) . . ?
H12A C12 H12B 109.1 . . ?
N4 C12 H12A 111.1 . . ?
N4 C12 H12B 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C13 C12 N4 103(3) . . ?
H9A C9 H9B 108.3 . . ?
N4 C9 H9A 109.9 . . ?
N4 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C8 C9 N4 109(3) . . ?
C13 N3 H3 111.5 . . ?
C13 N3 C11 103(3) . . ?
C13 N3 C8 101(3) . . ?
C11 N3 H3 111.5 . . ?
C8 N3 H3 111.5 . . ?
C8 N3 C11 117(3) . . ?
C12 N4 C9 110(3) . . ?
C12 N4 C10 104(3) . . ?
C14 N4 C12 105(3) . . ?
C14 N4 C9 113(3) . . ?
C14 N4 C10 113(4) . . ?
C10 N4 C9 111(4) . . ?
C12 C13 N3 117(3) . . ?
C12 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
N3 C13 H13A 108.0 . . ?
N3 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
N3 C11 H11A 111.5 . . ?
N3 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
C10 C11 N3 101(3) . . ?
C10 C11 H11A 111.5 . . ?
C10 C11 H11B 111.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C8 N3 110(3) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N3 C8 H8A 109.7 . . ?
N3 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C10 H10A 107.7 . . ?
N4 C10 H10B 107.7 . . ?
C11 C10 N4 119(4) . . ?
C11 C10 H10A 107.7 . . ?
C11 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?

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
N2 C2 C1 N1 -6(5) . . . . ?
N2 C6 C5 N1 19(5) . . . . ?
C2 N2 C4 C3 60(4) . . . . ?
C2 N2 C6 C5 -69(4) . . . . ?
N1 C3 C4 N2 -6(4) . . . . ?
C3 N1 C1 C2 63(5) . . . . ?
C3 N1 C5 C6 -75(4) . . . . ?
C4 N2 C2 C1 -56(4) . . . . ?
C4 N2 C6 C5 47(5) . . . . ?
C1 N1 C3 C4 -59(4) . . . . ?
C1 N1 C5 C6 45(5) . . . . ?
C6 N2 C2 C1 63(5) . . . . ?
C6 N2 C4 C3 -53(4) . . . . ?
C7 N2 C2 C1 -177(4) . . . . ?
C7 N2 C4 C3 -178(3) . . . . ?
C7 N2 C6 C5 171(4) . . . . ?
C5 N1 C3 C4 68(4) . . . . ?
C5 N1 C1 C2 -51(5) . . . . ?
C12 N4 C10 C11 75(5) . . . . ?
C9 N4 C10 C11 -43(5) . . . . ?
N3 C11 C10 N4 -16(5) . . . . ?
N4 C12 C13 N3 -16(6) . . . . ?
N4 C9 C8 N3 -22(6) . . . . ?
C13 C12 N4 C9 69(5) . . . . ?
C13 C12 N4 C14 -169(4) . . . . ?
C13 C12 N4 C10 -50(4) . . . . ?
C13 N3 C11 C10 -48(4) . . . . ?
C13 N3 C8 C9 68(5) . . . . ?
C11 N3 C13 C12 73(5) . . . . ?
C11 N3 C8 C9 -43(6) . . . . ?
C14 N4 C10 C11 -172(4) . . . . ?
C8 C9 N4 C12 -50(5) . . . . ?
C8 C9 N4 C14 -167(5) . . . . ?
C8 C9 N4 C10 64(5) . . . . ?
C8 N3 C13 C12 -48(5) . . . . ?
C8 N3 C11 C10 62(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.545
_oxdiff_exptl_absorpt_empirical_full_min 0.625
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61(18)
2 0.39(18)
# start Validation Reply Form
_vrf_PLAT342_sn-20_auto          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05667 Ang.  
RESPONSE: This is due to the deterioration of crystal quality after Sn
 doping, and the existence of slight disorder of organic cations.
;
# end Validation Reply Form
