# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2435361'
loop_
_audit_author_name
_audit_author_address
'Jin Chen'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-03-31 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd I4, C6 H14 N2'
_chemical_formula_sum            'C6 H14 Cd I4 N2'
_chemical_formula_weight         734.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O I Cd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.98250(10)
_cell_length_b                   12.6349(2)
_cell_length_c                   14.5477(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1651.06(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.5990
_cell_measurement_theta_min      4.6160
_shelx_estimated_absorpt_T_max   0.072
_shelx_estimated_absorpt_T_min   0.017
_exptl_absorpt_coefficient_mu    69.094
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -4 -6 0.1129
3 -7 -1 0.1000
-3 7 1 0.1001
4 -1 -6 0.1071
6 -2 -2 0.0776
1 -5 7 0.1261
-6 -1 2 0.0583
-6 1 -1 0.0701
5 2 -3 0.0557
5 3 0 0.0376
-5 -4 0 0.0351
-3 -7 -2 0.0714
2 6 6 0.1120
-5 3 5 0.1035
5 -3 -5 0.0960
-4 6 -1 0.0955
-4 -2 6 0.0967
-5 -3 4 0.0647
6 0 0 0.0630
-5 -4 1 0.0345
5 4 0 0.0370
-1 5 -7 0.1176
-4 -6 0 0.0485
4 5 1 0.0537
1 1 9 0.1412

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.3238 -4.1312 -6.1263 0.9726 -0.2322 -0.0091
3.4671 -6.5197 -1.1524 0.8019 -0.1893 0.5666
-3.4365 6.5872 0.8460 -0.7828 0.1847 -0.5942
4.1876 -1.2813 -6.3997 0.9705 0.0769 -0.2286
5.5554 -1.9910 -1.7232 0.8975 0.3740 0.2337
1.3041 -5.4104 6.7853 0.0046 0.0086 1.0000
-5.6825 -1.2222 1.5611 -0.7595 -0.6504 0.0091
-5.7559 0.9019 -1.1048 -0.7055 -0.6059 -0.3676
5.3005 2.2931 -2.9035 0.7428 0.6352 -0.2115
5.4083 3.0250 0.4921 0.5214 0.8533 -0.0091
-5.1861 -3.7204 0.4236 -0.5164 -0.8443 0.1429
-2.7747 -7.0232 -1.8617 0.0743 -0.9428 0.3249
1.7617 6.1371 5.5681 -0.3839 0.9233 -0.0091
-4.6095 2.6393 4.9170 -0.9968 -0.0798 -0.0092
4.6095 -2.6393 -4.9170 0.9968 0.0798 0.0092
-4.3083 5.5090 -0.5802 -0.7601 -0.0586 -0.6472
-4.0276 -2.1347 6.3664 -0.7946 -0.3323 0.5081
-4.8776 -3.0378 3.8013 -0.7092 -0.6090 0.3553
5.8269 -0.2180 0.2218 0.7364 0.6295 0.2479
-5.1005 -3.9195 0.6836 -0.5121 -0.8394 0.1819
5.2333 3.5999 -0.2474 0.5174 0.8476 -0.1181
-1.2088 5.4883 -6.7482 0.0018 0.0096 -1.0000
-4.0186 -5.9247 -0.3960 -0.2203 -0.9276 0.3017
4.3041 5.4138 1.2681 0.2276 0.9563 -0.1838
0.8168 1.2136 9.2470 -0.5017 0.5892 0.6334

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10902
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.146
_diffrn_reflns_theta_min         4.635
_diffrn_ambient_temperature      293(2)
_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 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -35.00   0.50    0.90    -- -105.00 125.00 -30.00   52
  2  ω   -104.00 -76.00   0.50    0.90    -- -105.00 125.00 -30.00   56
  3  ω   -109.00 -76.00   0.50    0.90    -- -105.00 125.00-120.00   66
  4  ω    -74.00 -49.00   0.50    0.90    -- -105.00 125.00-120.00   50
  5  ω    -68.00 -38.00   0.50    0.90    -- -105.00  61.00 -60.00   60
  6  ω    -64.00 -39.00   0.50    0.90    -- -105.00  61.00   0.00   50
  7  ω    -69.00 -42.00   0.50    0.90    -- -105.00  61.00 -90.00   54
  8  ω    -65.00 -34.00   0.50    0.90    -- -105.00  61.00 -30.00   62
  9  ω    -65.00 -37.00   0.50    0.90    -- -105.00  65.00-173.00   56
 10  ω    -71.00 -46.00   0.50    0.90    -- -105.00  61.00-180.00   50
 11  ω     48.00  80.00   0.50    0.90    --  113.25 -95.00-120.00   64
 12  ω    -66.00  23.00   0.50    0.30    --  -47.85  65.00-173.00  178
 13  ω    -63.00 -32.00   0.50    0.90    -- -105.00  61.00  30.00   62
 14  ω   -154.00 -98.00   0.50    0.90    -- -105.00 -65.00  51.00  112
 15  ω   -112.00 -53.00   0.50    0.30    --  -47.85 -65.00  51.00  118
 16  ω   -117.00 -84.00   0.50    0.30    --  -47.85-125.00 150.00   66
 17  ω   -114.00 -73.00   0.50    0.30    --  -47.85-125.00-180.00   82
 18  ω    -13.00  34.00   0.50    0.30    --   47.85 -65.00  51.00   94
 19  ω     45.00  70.00   0.50    0.90    --  113.25 -61.00  90.00   50
 20  ω     43.00  68.00   0.50    0.90    --  113.25 -61.00  60.00   50
 21  ω     41.00  73.00   0.50    0.90    --  113.25 -65.00  51.00   64
 22  ω     45.00  70.00   0.50    0.90    --  113.25 -61.00 -30.00   50
 23  ω     41.00  66.00   0.50    0.90    --  113.25 -61.00 -60.00   50
 24  ω    109.00 173.00   0.50    0.90    --  113.25  30.00-120.00  128
 25  ω    117.00 176.00   0.50    0.90    --  113.25  65.00-173.00  118
 26  ω     93.00 118.00   0.50    0.30    --   47.85  65.00-173.00   50
 27  ω    100.00 162.00   0.50    0.90    --  113.25  45.00 120.00  124
 28  ω    112.00 171.00   0.50    0.90    --  113.25  30.00 150.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1269646000
_diffrn_orient_matrix_UB_12      -0.0449524000
_diffrn_orient_matrix_UB_13      -0.0595667000
_diffrn_orient_matrix_UB_21      0.1093483000
_diffrn_orient_matrix_UB_22      0.0794805000
_diffrn_orient_matrix_UB_23      0.0436275000
_diffrn_orient_matrix_UB_31      0.0366296000
_diffrn_orient_matrix_UB_32      -0.0808404000
_diffrn_orient_matrix_UB_33      0.0758711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                3054
_reflns_number_total             3349
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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         2.723
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.347
_refine_ls_abs_structure_details 
;
 Flack x determined using 1095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.00067(12)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.056
_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)+(0.1209P)²+2.8065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B)
;
_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
I3 I 0.99601(12) 0.40210(9) 0.45335(7) 0.0481(3) Uani 1 1 d . . . . .
I1 I 0.74446(15) 0.53622(12) 0.69182(8) 0.0602(4) Uani 1 1 d . . . . .
I4 I 0.49283(14) 0.43019(12) 0.45342(10) 0.0638(4) Uani 1 1 d . . . . .
Cd1 Cd 0.75445(14) 0.53273(11) 0.49905(9) 0.0526(4) Uani 1 1 d . . . . .
I2 I 0.8053(2) 0.72508(12) 0.41607(11) 0.0739(5) Uani 1 1 d . . . . .
N2 N 0.8814(16) 0.0953(14) 0.2262(10) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.976232 0.078654 0.196188 0.061 Uiso 1 1 calc R U . . .
N1 N 0.637(2) 0.1380(17) 0.2997(18) 0.077(6) Uani 1 1 d . . . . .
H1 H 0.541736 0.154241 0.329265 0.093 Uiso 1 1 calc R U . . .
C1 C 0.759(2) 0.2011(19) 0.3442(13) 0.059(5) Uani 1 1 d . . . . .
H1A H 0.764328 0.184174 0.409115 0.070 Uiso 1 1 calc R U . . .
H1B H 0.738031 0.276129 0.338121 0.070 Uiso 1 1 calc R U . . .
C6 C 0.769(3) 0.1380(19) 0.1538(15) 0.068(6) Uani 1 1 d . . . . .
H6A H 0.808868 0.201655 0.125702 0.081 Uiso 1 1 calc R U . . .
H6B H 0.754996 0.085596 0.105926 0.081 Uiso 1 1 calc R U . . .
C2 C 0.906(2) 0.1750(19) 0.2979(15) 0.057(5) Uani 1 1 d . . . . .
H2A H 0.947560 0.238507 0.270928 0.068 Uiso 1 1 calc R U . . .
H2B H 0.975369 0.148090 0.343095 0.068 Uiso 1 1 calc R U . . .
C4 C 0.817(3) -0.0032(17) 0.2686(17) 0.066(6) Uani 1 1 d . . . . .
H4A H 0.806858 -0.057558 0.221910 0.080 Uiso 1 1 calc R U . . .
H4B H 0.884291 -0.029560 0.315658 0.080 Uiso 1 1 calc R U . . .
C3 C 0.671(3) 0.0202(17) 0.309(2) 0.078(8) Uani 1 1 d . . . . .
H3A H 0.671031 0.000681 0.373914 0.094 Uiso 1 1 calc R U . . .
H3B H 0.594493 -0.020818 0.278578 0.094 Uiso 1 1 calc R U . . .
C5 C 0.627(3) 0.162(2) 0.1971(19) 0.083(8) Uani 1 1 d . . . . .
H5A H 0.549390 0.118783 0.169548 0.100 Uiso 1 1 calc R U . . .
H5B H 0.602255 0.235505 0.187791 0.100 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
I3 Cd1 2.8061(17) . ?
I1 Cd1 2.8061(18) . ?
I4 Cd1 2.7643(19) . ?
Cd1 I2 2.752(2) . ?
N2 H2 0.9800 . ?
N2 C6 1.55(2) . ?
N2 C2 1.47(3) . ?
N2 C4 1.50(3) . ?
N1 H1 0.9800 . ?
N1 C1 1.50(3) . ?
N1 C3 1.53(3) . ?
N1 C5 1.52(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.52(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.45(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.47(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 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
I3 Cd1 I1 105.71(6) . . ?
I4 Cd1 I3 108.95(6) . . ?
I4 Cd1 I1 102.72(6) . . ?
I2 Cd1 I3 106.68(6) . . ?
I2 Cd1 I1 115.46(7) . . ?
I2 Cd1 I4 116.73(7) . . ?
C6 N2 H2 109.7 . . ?
C2 N2 H2 109.7 . . ?
C2 N2 C6 109.9(17) . . ?
C2 N2 C4 109.5(16) . . ?
C4 N2 H2 109.7 . . ?
C4 N2 C6 108.5(17) . . ?
C1 N1 H1 109.7 . . ?
C1 N1 C3 109(2) . . ?
C1 N1 C5 111(2) . . ?
C3 N1 H1 109.7 . . ?
C5 N1 H1 109.7 . . ?
C5 N1 C3 107(2) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 109.1(15) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 N2 110.3(18) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
N2 C2 C1 109.7(15) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 N2 109.9(16) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 N1 109.6(16) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C6 C5 N1 109.4(18) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?

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 1(3) . . . . ?
N2 C4 C3 N1 -3(3) . . . . ?
N1 C1 C2 N2 -1(3) . . . . ?
C1 N1 C3 C4 -57(3) . . . . ?
C1 N1 C5 C6 58(3) . . . . ?
C6 N2 C2 C1 59(2) . . . . ?
C6 N2 C4 C3 -57(2) . . . . ?
C2 N2 C6 C5 -60(2) . . . . ?
C2 N2 C4 C3 63(3) . . . . ?
C4 N2 C6 C5 59(2) . . . . ?
C4 N2 C2 C1 -60(2) . . . . ?
C3 N1 C1 C2 59(3) . . . . ?
C3 N1 C5 C6 -61(3) . . . . ?
C5 N1 C1 C2 -59(3) . . . . ?
C5 N1 C3 C4 64(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 5.371
_oxdiff_exptl_absorpt_empirical_full_min 0.519
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2435362'
loop_
_audit_author_name
_audit_author_address
'Jin Chen'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-03-31 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H13 Cd I3 N2, C4 H10 N2'
_chemical_formula_sum            'C10 H23 Cd I3 N4'
_chemical_formula_weight         692.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O I Cd'
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'
Cd Cd -0.8075 1.2024 '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                   7.7434(9)
_cell_length_b                   24.318(3)
_cell_length_c                   10.2941(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.722(12)
_cell_angle_gamma                90
_cell_volume                     1936.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3849
_cell_measurement_temperature    295.11(10)
_cell_measurement_theta_max      28.3180
_cell_measurement_theta_min      3.2710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
0 0 0 0.0000
1 -4 -14 0.1098
-1 4 14 0.2163
0 0 0 0.0000
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -3 -14 0.0016
1 -3 -14 0.1098
-1 3 14 0.2163
1 -3 -14 0.0016
1 -3 -14 0.1098
-1 3 14 0.2163
1 -3 -14 0.0016
1 -3 -14 0.1098
-1 3 14 0.2163
1 -3 -14 0.0016
1 -3 -14 0.1098
-1 3 14 0.2163
1 -3 -14 0.0016
1 -3 -14 0.1098
-1 3 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
1 -4 -14 0.0016
1 -4 -14 0.1098
-1 4 14 0.2163
0 0 0 0.0000
1 -4 -14 0.1098
-1 4 14 0.2163
0 0 0 0.0000
1 -4 -14 0.1098
-1 4 14 0.2163

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.1289 -3.9555 -14.3913 -0.0089 -0.0003 1.0000
1.1289 -3.9555 -14.3913 -0.0089 -0.0003 1.0000
-1.1289 3.9555 14.3913 0.0089 0.0003 -1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1010 -4.0021 -14.3911 -0.0084 -0.0032 1.0000
-1.1010 4.0021 14.3911 0.0084 0.0032 -1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0698 -4.0194 -14.3924 -0.0070 -0.0057 1.0000
-1.0698 4.0194 14.3924 0.0070 0.0057 -1.0000
1.0386 -4.0058 -14.3952 -0.0049 -0.0077 1.0000
1.0386 -4.0058 -14.3952 -0.0049 -0.0077 1.0000
-1.0386 4.0058 14.3952 0.0049 0.0077 -1.0000
1.0104 -3.9625 -14.3991 -0.0022 -0.0089 1.0000
1.0104 -3.9625 -14.3991 -0.0022 -0.0089 1.0000
-1.0104 3.9625 14.3991 0.0022 0.0089 -1.0000
0.9879 -3.8939 -14.4038 0.0007 -0.0093 1.0000
0.9879 -3.8939 -14.4038 0.0007 -0.0093 1.0000
-0.9879 3.8939 14.4038 -0.0007 0.0093 -1.0000
0.9733 -3.8065 -14.4088 0.0035 -0.0087 1.0000
0.9733 -3.8065 -14.4088 0.0035 -0.0087 1.0000
-0.9733 3.8065 14.4088 -0.0035 0.0087 -1.0000
0.9681 -3.7091 -14.4137 0.0061 -0.0073 1.0000
0.9681 -3.7091 -14.4137 0.0061 -0.0073 1.0000
-0.9681 3.7091 14.4137 -0.0061 0.0073 -1.0000
0.9727 -3.6110 -14.4179 0.0080 -0.0052 1.0000
0.9727 -3.6110 -14.4179 0.0080 -0.0052 1.0000
-0.9727 3.6110 14.4179 -0.0080 0.0052 -1.0000
0.9868 -3.5220 -14.4210 0.0093 -0.0026 1.0000
0.9868 -3.5220 -14.4210 0.0093 -0.0026 1.0000
-0.9868 3.5220 14.4210 -0.0093 0.0026 -1.0000
1.0089 -3.4507 -14.4228 0.0096 0.0003 1.0000
1.0089 -3.4507 -14.4228 0.0096 0.0003 1.0000
-1.0089 3.4507 14.4228 -0.0096 -0.0003 -1.0000
1.0369 -3.4041 -14.4231 0.0091 0.0032 1.0000
1.0369 -3.4041 -14.4231 0.0091 0.0032 1.0000
-1.0369 3.4041 14.4231 -0.0091 -0.0032 -1.0000
1.0680 -3.3868 -14.4217 0.0077 0.0057 1.0000
1.0680 -3.3868 -14.4217 0.0077 0.0057 1.0000
-1.0680 3.3868 14.4217 -0.0077 -0.0057 -1.0000
1.0992 -3.4004 -14.4190 0.0055 0.0077 1.0000
1.0992 -3.4004 -14.4190 0.0055 0.0077 1.0000
-1.0992 3.4004 14.4190 -0.0055 -0.0077 -1.0000
1.1274 -3.4437 -14.4151 0.0029 0.0089 1.0000
1.1274 -3.4437 -14.4151 0.0029 0.0089 1.0000
-1.1274 3.4437 14.4151 -0.0029 -0.0089 -1.0000
1.1500 -3.5123 -14.4104 0.0000 0.0093 1.0000
1.1500 -3.5123 -14.4104 0.0000 0.0093 1.0000
-1.1500 3.5123 14.4104 -0.0000 -0.0093 -1.0000
1.1645 -3.5997 -14.4053 -0.0028 0.0087 1.0000
1.1645 -3.5997 -14.4053 -0.0028 0.0087 1.0000
-1.1645 3.5997 14.4053 0.0028 -0.0087 -1.0000
1.1698 -3.6971 -14.4005 -0.0054 0.0073 1.0000
1.1698 -3.6971 -14.4005 -0.0054 0.0073 1.0000
-1.1698 3.6971 14.4005 0.0054 -0.0073 -1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1651 -3.7952 -14.3963 -0.0074 0.0052 1.0000
-1.1651 3.7952 14.3963 0.0074 -0.0052 -1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1510 -3.8842 -14.3931 -0.0086 0.0026 1.0000
-1.1510 3.8842 14.3931 0.0086 -0.0026 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6800
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.594
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.11(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  30.00   1.00    3.20    --    9.10-121.00  -2.00   25
  2  ω     20.00  48.00   1.00    3.20    --    9.10-152.00-161.00   28
  3  ω    -17.00  45.00   1.00    3.20    --    9.10 -99.00 -90.00   62
  4  ω    -18.00  27.00   1.00    3.20    --   -9.33 -99.00 120.00   45
  5  ω    -36.00  60.00   1.00    3.20    --   -9.33  77.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0573206000
_diffrn_orient_matrix_UB_12      0.0224898000
_diffrn_orient_matrix_UB_13      -0.0100570000
_diffrn_orient_matrix_UB_21      0.0714161000
_diffrn_orient_matrix_UB_22      0.0182935000
_diffrn_orient_matrix_UB_23      0.0005966000
_diffrn_orient_matrix_UB_31      0.0046722000
_diffrn_orient_matrix_UB_32      -0.0031571000
_diffrn_orient_matrix_UB_33      -0.0682492000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.703
_reflns_number_gt                3070
_reflns_number_total             3344
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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         0.851
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.11(10)
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.052
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.11(10)
 -0.11(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 N4(H4C,H4D), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I 0.61601(18) 0.12174(6) 0.72298(15) 0.0581(4) Uani 1 1 d . . . . .
I2 I 0.66179(18) 0.10247(6) 0.27517(15) 0.0615(4) Uani 1 1 d . . . . .
I3 I 0.15730(14) 0.15917(5) 0.42905(12) 0.0518(4) Uani 1 1 d . . . . .
Cd1 Cd 0.51091(16) 0.15418(4) 0.47545(13) 0.0424(4) Uani 1 1 d . . . . .
N1 N 0.648(2) 0.3500(5) 0.4548(15) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.674781 0.389288 0.448867 0.051 Uiso 1 1 calc R U . . .
N2 N 0.5762(18) 0.2464(5) 0.4683(13) 0.035(3) Uani 1 1 d . . . . .
N3 N 0.662(2) 0.4614(6) 0.3929(15) 0.047(4) Uani 1 1 d . . . . .
N4 N 0.661(2) 0.5278(6) 0.6240(14) 0.045(4) Uani 1 1 d . . . . .
H4C H 0.671747 0.561277 0.590174 0.054 Uiso 1 1 calc R U . . .
H4D H 0.655526 0.531270 0.709757 0.054 Uiso 1 1 calc R U . . .
C1 C 0.793(3) 0.3203(8) 0.518(2) 0.052(5) Uani 1 1 d . . . . .
H1A H 0.809216 0.332371 0.607124 0.062 Uiso 1 1 calc R U . . .
H1B H 0.897512 0.328139 0.473201 0.062 Uiso 1 1 calc R U . . .
C2 C 0.757(3) 0.2584(8) 0.514(3) 0.065(6) Uani 1 1 d . . . . .
H2A H 0.835776 0.240843 0.456496 0.078 Uiso 1 1 calc R U . . .
H2B H 0.778009 0.243237 0.600440 0.078 Uiso 1 1 calc R U . . .
C3 C 0.460(3) 0.2791(8) 0.548(2) 0.057(5) Uani 1 1 d . . . . .
H3A H 0.479774 0.269077 0.638899 0.069 Uiso 1 1 calc R U . . .
H3B H 0.341155 0.270601 0.522738 0.069 Uiso 1 1 calc R U . . .
C4 C 0.491(3) 0.3410(7) 0.533(2) 0.047(4) Uani 1 1 d . . . . .
H4A H 0.390612 0.357784 0.488495 0.056 Uiso 1 1 calc R U . . .
H4B H 0.507648 0.357990 0.617532 0.056 Uiso 1 1 calc R U . . .
C5 C 0.606(3) 0.3267(8) 0.3239(18) 0.048(4) Uani 1 1 d . . . . .
H5A H 0.706943 0.329032 0.271640 0.058 Uiso 1 1 calc R U . . .
H5B H 0.514068 0.347985 0.281083 0.058 Uiso 1 1 calc R U . . .
C6 C 0.550(3) 0.2668(8) 0.3344(19) 0.057(5) Uani 1 1 d . . . . .
H6A H 0.428629 0.263619 0.307250 0.069 Uiso 1 1 calc R U . . .
H6B H 0.615883 0.244414 0.276574 0.069 Uiso 1 1 calc R U . . .
C7 C 0.823(3) 0.4868(8) 0.447(2) 0.057(5) Uani 1 1 d . . . . .
H7A H 0.839429 0.522175 0.406127 0.068 Uiso 1 1 calc R U . . .
H7B H 0.920576 0.463558 0.429188 0.068 Uiso 1 1 calc R U . . .
C8 C 0.812(3) 0.4944(9) 0.594(2) 0.058(5) Uani 1 1 d . . . . .
H8A H 0.803403 0.458674 0.635532 0.070 Uiso 1 1 calc R U . . .
H8B H 0.916351 0.512133 0.628844 0.070 Uiso 1 1 calc R U . . .
C9 C 0.502(3) 0.5017(9) 0.570(2) 0.056(5) Uani 1 1 d . . . . .
H9A H 0.403691 0.524915 0.586835 0.067 Uiso 1 1 calc R U . . .
H9B H 0.485593 0.466731 0.612895 0.067 Uiso 1 1 calc R U . . .
C10 C 0.508(3) 0.4922(8) 0.425(2) 0.057(5) Uani 1 1 d . . . . .
H10A H 0.405506 0.471932 0.394909 0.068 Uiso 1 1 calc R U . . .
H10B H 0.506762 0.527337 0.380538 0.068 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
I1 Cd1 2.753(2) . ?
I2 Cd1 2.7251(19) . ?
I3 Cd1 2.7597(17) . ?
Cd1 N2 2.301(13) . ?
N1 H1 0.9800 . ?
N1 C1 1.46(3) . ?
N1 C4 1.51(2) . ?
N1 C5 1.48(2) . ?
N2 C2 1.48(2) . ?
N2 C3 1.48(2) . ?
N2 C6 1.47(2) . ?
N3 C7 1.47(3) . ?
N3 C10 1.47(3) . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 C8 1.47(3) . ?
N4 C9 1.47(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.53(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.53(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.53(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.53(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.51(3) . ?
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
I1 Cd1 I3 114.84(6) . . ?
I2 Cd1 I1 116.71(7) . . ?
I2 Cd1 I3 110.29(6) . . ?
N2 Cd1 I1 104.7(3) . . ?
N2 Cd1 I2 108.8(3) . . ?
N2 Cd1 I3 99.8(4) . . ?
C1 N1 H1 110.6 . . ?
C1 N1 C4 108.4(15) . . ?
C1 N1 C5 110.2(16) . . ?
C4 N1 H1 110.6 . . ?
C5 N1 H1 110.6 . . ?
C5 N1 C4 106.2(16) . . ?
C2 N2 Cd1 112.8(11) . . ?
C3 N2 Cd1 111.5(10) . . ?
C3 N2 C2 107.8(17) . . ?
C6 N2 Cd1 109.7(10) . . ?
C6 N2 C2 108.5(16) . . ?
C6 N2 C3 106.2(16) . . ?
C10 N3 C7 112.6(15) . . ?
H4C N4 H4D 108.2 . . ?
C8 N4 H4C 109.7 . . ?
C8 N4 H4D 109.7 . . ?
C8 N4 C9 109.9(15) . . ?
C9 N4 H4C 109.7 . . ?
C9 N4 H4D 109.7 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.1(15) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N2 C2 C1 111.6(16) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
N2 C3 C4 111.7(14) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N1 C4 C3 109.3(14) . . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C6 110.5(15) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N2 C6 C5 111.2(16) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
N3 C7 C8 109.9(17) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N4 C8 C7 110.8(19) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N4 C9 H9A 109.2 . . ?
N4 C9 H9B 109.2 . . ?
N4 C9 C10 112.1(18) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N3 C10 C9 111.4(18) . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N3 0.98 1.85 2.79(2) 159.6 . yes
N4 H4D N3 0.89 1.89 2.78(2) 175.5 2_565 yes

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
Cd1 N2 C2 C1 -175.8(16) . . . . ?
Cd1 N2 C3 C4 -174.1(15) . . . . ?
Cd1 N2 C6 C5 -175.3(14) . . . . ?
N1 C1 C2 N2 -9(3) . . . . ?
N1 C5 C6 N2 -8(3) . . . . ?
N2 C3 C4 N1 -8(3) . . . . ?
N3 C7 C8 N4 -57(2) . . . . ?
N4 C9 C10 N3 54(2) . . . . ?
C1 N1 C4 C3 -55(2) . . . . ?
C1 N1 C5 C6 62(2) . . . . ?
C2 N2 C3 C4 62(2) . . . . ?
C2 N2 C6 C5 -52(2) . . . . ?
C3 N2 C2 C1 -52(2) . . . . ?
C3 N2 C6 C5 64(2) . . . . ?
C4 N1 C1 C2 64(2) . . . . ?
C4 N1 C5 C6 -55(2) . . . . ?
C5 N1 C1 C2 -52(2) . . . . ?
C5 N1 C4 C3 64(2) . . . . ?
C6 N2 C2 C1 62(2) . . . . ?
C6 N2 C3 C4 -55(2) . . . . ?
C7 N3 C10 C9 -53(2) . . . . ?
C8 N4 C9 C10 -57(2) . . . . ?
C9 N4 C8 C7 58(2) . . . . ?
C10 N3 C7 C8 55(2) . . . . ?

_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 2.729
_oxdiff_exptl_absorpt_empirical_full_min 0.619
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.11(10)
2 -0.11(10)

