# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_yjt-210427-53_auto
_database_code_depnum_ccdc_archive 'CCDC 2191171'
loop_
_audit_author_name
_audit_author_address
CNCl
;Shanxi Normal University
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl4, 2(C6 H7 Cl N)'
_chemical_formula_sum            'C12 H14 Cd Cl6 N2'
_chemical_formula_weight         511.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd Cl C N H'
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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.33790(10)
_cell_length_b                   15.63230(10)
_cell_length_c                   14.59620(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.3260(10)
_cell_angle_gamma                90
_cell_volume                     1882.43(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32254
_cell_measurement_temperature    280(5)
_cell_measurement_theta_max      75.8980
_cell_measurement_theta_min      4.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38897
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.220
_diffrn_reflns_theta_min         4.168
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_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     55.00  81.00   0.50    0.50    --    0.00  19.00-150.00   52
  2  ω      8.00  39.00   0.50    0.50    --    0.00  82.00 -90.00   62
  3  ω    -28.00  72.00   0.50    0.50    --    0.00  19.00  90.00  200
  4  ω     20.00  49.00   0.50    0.50    --    0.00  19.00-150.00   58
  5  ω     59.00  88.00   0.50    0.50    --    0.00  37.00-150.00   58
  6  ω    -25.00  15.00   0.50    0.50    --    0.00  19.00   0.00   80
  7  ω    -33.00  -5.00   0.50    0.50    --    0.00  82.00 -90.00   56
  8  ω    -38.00 -13.00   0.50    0.50    --    0.00 -82.00   0.00   50
  9  ω    -30.00  22.00   0.50    0.50    --    0.00  77.00  90.00  104
 10  ω    -48.00  31.00   0.50    0.50    --    0.00 -77.00  90.00  158
 11  ω    -38.00  29.00   0.50    0.50    --    0.00 -82.00 -90.00  134
 12  ω     33.00  71.00   0.50    0.50    --    0.00  19.00   0.00   76
 13  ω     -3.00  47.00   0.50    0.50    --    0.00  37.00-150.00  100
 14  ω      3.00  29.00   0.50    0.50    --    0.00 -82.00   0.00   52
 15  ω    -28.00  14.00   0.50    0.50    --    0.00  19.00-150.00   84
 16  ω     76.00 110.00   0.50    1.00    --  101.00  60.00 163.75   68
 17  ω    147.00 172.00   0.50    1.00    --  101.00  61.00-106.84   50
 18  ω     78.00 104.00   0.50    1.00    --  101.00  52.00-131.30   52
 19  ω     75.00 109.00   0.50    1.00    --  101.00  61.00-106.84   68
 20  ω     74.00  99.00   0.50    1.00    --  101.00  67.00  85.39   50
 21  ω     78.00 181.00   0.50    1.00    --  101.00  54.00 -82.53  206
 22  ω     81.00 190.00   0.50    1.00    --  101.00  38.00 -49.46  218
 23  ω     75.00 104.00   0.50    1.00    --  101.00  63.00-161.57   58
 24  ω    117.00 190.00   0.50    1.00    --  101.00  82.00 -30.00  146
 25  ω     26.00 116.00   0.50    1.00    --  101.00 -82.00-180.00  180
 26  ω     13.00 134.00   0.50    1.00    --  101.00 -82.00   0.00  242
 27  ω     77.00 110.00   0.50    1.00    --  101.00  57.00  60.00   66
 28  ω     12.00  77.00   0.50    1.00    --  101.00 -82.00  60.00  130
 29  ω     99.00 134.00   0.50    1.00    --  101.00 -82.00  60.00   70
 30  ω     13.00 134.00   0.50    1.00    --  101.00 -82.00-120.00  242
 31  ω    147.00 172.00   0.50    1.00    --  101.00  65.00   0.09   50
 32  ω     74.00  99.00   0.50    1.00    --  101.00  65.00   0.09   50
 33  ω     75.00 135.00   0.50    1.00    --  101.00  62.00  37.20  120
 34  ω     79.00 125.00   0.50    1.00    --  101.00  49.00 -33.53   92
 35  ω    107.00 185.00   0.50    1.00    --  101.00  71.00-154.85  156
 36  ω    127.00 153.00   0.50    1.00    --  101.00  59.00 -98.95   52
 37  ω    161.00 186.00   0.50    1.00    --  101.00  67.00 128.27   50
 38  ω     77.00 163.00   0.50    1.00    --  101.00  57.00 120.00  172
 39  ω     88.00 190.00   0.50    1.00    --  101.00  37.00  90.00  204
 40  ω     54.00  80.00   0.50    1.00    --  101.00 -82.00  30.00   52
 41  ω     90.00 130.00   0.50    1.00    --  101.00 -82.00  30.00   80
 42  ω     72.00  98.00   0.50    1.00    --  101.00  71.00-154.85   52
 43  ω     77.00 103.00   0.50    1.00    --  101.00  57.00   0.00   52
 44  ω     82.00 145.00   0.50    1.00    --  101.00  37.00-150.00  126
 45  ω     77.00 114.00   0.50    1.00    --  101.00  57.00  90.00   74
 46  ω     75.00 102.00   0.50    1.00    --  101.00  63.00 147.80   54
 47  ω     77.00 103.00   0.50    1.00    --  101.00  59.00 -98.95   52
 48  ω     80.00 136.00   0.50    1.00    --  101.00  35.00  41.03  112
 49  ω     78.00 103.00   0.50    1.00    --  101.00  57.00-180.00   50
 50  ω     74.00 100.00   0.50    1.00    --  101.00  65.00 118.67   52
 51  ω     77.00 103.00   0.50    1.00    --  101.00  57.00 -30.00   52
 52  ω     77.00 102.00   0.50    1.00    --  101.00  57.00 -60.00   50
 53  ω     80.00 106.00   0.50    1.00    --  101.00  40.00  15.33   52
 54  ω     77.00 116.00   0.50    1.00    --  101.00  57.00-120.00   78
 55  ω     14.00 125.00   0.50    1.00    --  101.00 -57.00-120.00  222
 56  ω     76.00 101.00   0.50    1.00    --  101.00  59.00  25.93   50
 57  ω     74.00 110.00   0.50    1.00    --  101.00  67.00 128.27   72
 58  ω    154.00 180.00   0.50    1.00    --  101.00  60.00 109.04   52
 59  ω     76.00 135.00   0.50    1.00    --  101.00  60.00 109.04  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0828913000
_diffrn_orient_matrix_UB_12      -0.0290417000
_diffrn_orient_matrix_UB_13      0.0961134000
_diffrn_orient_matrix_UB_21      0.0109427000
_diffrn_orient_matrix_UB_22      -0.0918793000
_diffrn_orient_matrix_UB_23      -0.0365916000
_diffrn_orient_matrix_UB_31      0.1671107000
_diffrn_orient_matrix_UB_32      0.0205425000
_diffrn_orient_matrix_UB_33      -0.0281001000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3835
_reflns_number_total             3885
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.089
_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)+(0.0773P)²+2.5614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1A), C2(H2), C10(H10), C8(H8), C7(H7), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.85175(3) 0.24492(2) 0.25227(2) 0.03926(13) Uani 1 1 d . . . . .
Cl1 Cl 0.80706(13) 0.39921(6) 0.22496(6) 0.0475(2) Uani 1 1 d . . . . .
Cl3 Cl 0.61013(11) 0.15979(7) 0.20005(6) 0.0484(2) Uani 1 1 d . . . . .
Cl2 Cl 0.88247(13) 0.24037(6) 0.42449(7) 0.0441(2) Uani 1 1 d . . . . .
Cl4 Cl 1.09326(12) 0.19297(7) 0.19529(7) 0.0510(2) Uani 1 1 d . . . . .
Cl6 Cl 0.56529(14) 0.64852(9) 0.67443(9) 0.0685(3) Uani 1 1 d . . . . .
Cl5 Cl 0.17965(17) -0.00020(7) 0.63645(9) 0.0677(3) Uani 1 1 d . . . . .
N1 N 0.7794(4) 0.4466(2) 0.4450(2) 0.0488(8) Uani 1 1 d . . . . .
C5 C 0.8435(5) 0.4325(3) 0.5327(3) 0.0476(9) Uani 1 1 d . . . . .
H5 H 0.8913 0.3801 0.5505 0.057 Uiso 1 1 calc R . . . .
N2 N 0.5200(6) 0.1452(3) 0.4197(3) 0.0690(12) Uani 1 1 d . . . . .
C3 C 0.7647(4) 0.5735(2) 0.5690(2) 0.0365(7) Uani 1 1 d . . . . .
C9 C 0.2783(5) 0.1139(2) 0.5199(3) 0.0404(8) Uani 1 1 d . . . . .
C6 C 0.7603(5) 0.6433(3) 0.6385(3) 0.0552(11) Uani 1 1 d . . . . .
H6A H 0.7849 0.6976 0.6115 0.066 Uiso 1 1 calc R . . . .
H6B H 0.8418 0.6326 0.6917 0.066 Uiso 1 1 calc R . . . .
C4 C 0.8377(5) 0.4963(3) 0.5962(3) 0.0468(9) Uani 1 1 d . . . . .
H4 H 0.8829 0.4879 0.6576 0.056 Uiso 1 1 calc R . . . .
C1 C 0.7088(6) 0.5196(3) 0.4165(3) 0.0606(12) Uani 1 1 d . . . . .
H1A H 0.6657 0.5267 0.3545 0.073 Uiso 1 1 calc R . . . .
C2 C 0.6995(6) 0.5838(3) 0.4773(3) 0.0545(10) Uani 1 1 d . . . . .
H2 H 0.6490 0.6349 0.4574 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1434(6) 0.0972(3) 0.5752(3) 0.0562(11) Uani 1 1 d . . . . .
H12A H 0.0411 0.0940 0.5342 0.067 Uiso 1 1 calc R . . . .
H12B H 0.1368 0.1437 0.6185 0.067 Uiso 1 1 calc R . . . .
C10 C 0.2600(7) 0.0949(4) 0.4269(3) 0.0673(14) Uani 1 1 d . . . . .
H10 H 0.1645 0.0702 0.3978 0.081 Uiso 1 1 calc R . . . .
C8 C 0.4183(8) 0.1508(5) 0.5598(3) 0.088(2) Uani 1 1 d . . . . .
H8 H 0.4318 0.1656 0.6222 0.105 Uiso 1 1 calc R . . . .
C7 C 0.5390(8) 0.1663(6) 0.5084(5) 0.105(3) Uani 1 1 d . . . . .
H7 H 0.6350 0.1917 0.5357 0.126 Uiso 1 1 calc R . . . .
C11 C 0.3834(8) 0.1126(4) 0.3778(3) 0.0745(15) Uani 1 1 d . . . . .
H11 H 0.3709 0.1014 0.3146 0.089 Uiso 1 1 calc R . . . .
H1 H 0.786(7) 0.406(4) 0.402(4) 0.067(15) Uiso 1 1 d . . . . .
H2A H 0.594(9) 0.155(5) 0.384(5) 0.09(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.4641(10) . ?
Cd1 Cl3 2.4424(9) . ?
Cd1 Cl2 2.4906(10) . ?
Cd1 Cl4 2.4272(10) . ?
Cl6 C6 1.781(4) . ?
Cl5 C12 1.770(4) . ?
N1 C5 1.333(5) . ?
N1 C1 1.324(6) . ?
C5 C4 1.367(6) . ?
N2 C7 1.323(9) . ?
N2 C11 1.315(8) . ?
C3 C6 1.494(5) . ?
C3 C4 1.384(6) . ?
C3 C2 1.379(5) . ?
C9 C12 1.499(6) . ?
C9 C10 1.377(6) . ?
C9 C8 1.355(7) . ?
C1 C2 1.349(7) . ?
C10 C11 1.365(7) . ?
C8 C7 1.362(9) . ?

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
Cl1 Cd1 Cl2 100.50(3) . . ?
Cl3 Cd1 Cl1 112.60(4) . . ?
Cl3 Cd1 Cl2 105.01(3) . . ?
Cl4 Cd1 Cl1 112.68(4) . . ?
Cl4 Cd1 Cl3 113.48(3) . . ?
Cl4 Cd1 Cl2 111.54(4) . . ?
C1 N1 C5 122.8(4) . . ?
N1 C5 C4 118.8(4) . . ?
C11 N2 C7 121.6(5) . . ?
C4 C3 C6 119.6(4) . . ?
C2 C3 C6 121.9(4) . . ?
C2 C3 C4 118.4(4) . . ?
C10 C9 C12 120.6(4) . . ?
C8 C9 C12 120.6(4) . . ?
C8 C9 C10 118.8(4) . . ?
C3 C6 Cl6 110.3(3) . . ?
C5 C4 C3 119.9(3) . . ?
N1 C1 C2 120.0(4) . . ?
C1 C2 C3 120.0(4) . . ?
C9 C12 Cl5 109.6(3) . . ?
C11 C10 C9 119.4(5) . . ?
C9 C8 C7 119.9(5) . . ?
N2 C7 C8 120.2(5) . . ?
N2 C11 C10 120.1(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 2.962
_oxdiff_exptl_absorpt_empirical_full_min 0.439
####################################################################### 
# 
# 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_yjt-20210325-60-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2191173'
loop_
_audit_author_name
_audit_author_address
CNCl
;Shanxi Normal University
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 Cd I6 N2'
_chemical_formula_weight         1060.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   8.9322(3)
_cell_length_b                   17.1175(9)
_cell_length_c                   15.3568(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.486(4)
_cell_angle_gamma                90
_cell_volume                     2327.99(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3994
_cell_measurement_theta_min      4.0560
_cell_measurement_theta_max      26.7020

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.025
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.891
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10866
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.456
_diffrn_reflns_theta_max         29.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5282
_reflns_number_gt                3687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0922P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5282
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I2 I 0.39744(8) 0.84583(5) 0.80700(5) 0.0495(2) Uani 1 1 d . . . . .
I4 I 0.2002(10) 0.5966(6) 0.7831(5) 0.0435(10) Uani 0.62 1 d . . P A 1
Cd00 Cd 0.15314(9) 0.75349(5) 0.74561(5) 0.0432(2) Uani 1 1 d . . . . .
I3 I -0.10935(8) 0.80820(6) 0.79684(5) 0.0562(3) Uani 1 1 d . . . . .
I1 I 0.12370(10) 0.75455(5) 0.56275(5) 0.0536(3) Uani 1 1 d . . . . .
I6 I 0.81379(12) 1.00881(6) 0.36723(7) 0.0751(3) Uani 1 1 d . . . . .
N008 N 0.2067(11) 0.5502(7) 0.5414(7) 0.057(3) Uani 1 1 d . . . . .
H008 H 0.2059 0.5896 0.5761 0.068 Uiso 1 1 calc R U . . .
N009 N 0.4981(13) 0.8448(7) 0.5713(7) 0.062(3) Uani 1 1 d . . . . .
H009 H 0.4243 0.8342 0.6001 0.074 Uiso 1 1 calc R U . . .
C2 C 0.2165(11) 0.4272(8) 0.4308(7) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.1477(13) 0.5577(8) 0.4574(7) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.1062 0.6053 0.4375 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7312(12) 0.8796(8) 0.4805(6) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.8569(15) 0.8997(8) 0.4314(8) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.8682 0.8595 0.3883 0.067 Uiso 1 1 calc R U . . .
H7B H 0.9502 0.9027 0.4714 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1475(15) 0.4970(9) 0.4005(7) 0.057(4) Uani 1 1 d . . . . .
H6 H 0.1023 0.5018 0.3427 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7322(13) 0.9057(10) 0.5639(8) 0.065(4) Uani 1 1 d . . . . .
H12 H 0.8133 0.9344 0.5913 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2738(16) 0.4214(10) 0.5196(8) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.3168 0.3749 0.5421 0.087 Uiso 1 1 calc R U . . .
C1 C 0.2239(14) 0.3605(9) 0.3698(9) 0.064(4) Uani 1 1 d . . . . .
H1AA H 0.1420 0.3640 0.3218 0.076 Uiso 0.62 1 calc R U P B 2
H1AB H 0.2137 0.3116 0.4006 0.076 Uiso 0.62 1 calc R U P B 2
H1BC H 0.1512 0.3676 0.3177 0.076 Uiso 0.38 1 calc R U P C 3
H1BD H 0.2002 0.3122 0.3981 0.076 Uiso 0.38 1 calc R U P C 3
C4 C 0.2661(17) 0.4839(11) 0.5725(9) 0.072(4) Uani 1 1 d . . . . .
H4 H 0.3034 0.4801 0.6318 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6101(17) 0.8887(10) 0.6075(9) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.6071 0.9087 0.6635 0.084 Uiso 1 1 calc R U . . .
C9 C 0.6146(16) 0.8335(10) 0.4457(8) 0.070(4) Uani 1 1 d . . . . .
H9 H 0.6144 0.8127 0.3897 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4980(16) 0.8173(11) 0.4920(11) 0.084(5) Uani 1 1 d . . . . .
H10 H 0.4180 0.7865 0.4670 0.101 Uiso 1 1 calc R U . . .
I5 I 0.4408(5) 0.3637(4) 0.3185(3) 0.0526(7) Uani 0.63 1 d . . P D 2
I06B I 0.4405(13) 0.3554(9) 0.3356(7) 0.095(3) Uani 0.37 1 d . . P D 3
I0AA I 0.2288(17) 0.5994(12) 0.7930(9) 0.054(3) Uani 0.38 1 d . . P A 2


_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
I2 Cd00 2.7591(12) . ?
I4 Cd00 2.768(11) . ?
Cd00 I3 2.7338(11) . ?
Cd00 I1 2.7862(11) . ?
Cd00 I0AA 2.80(2) . ?
I6 C7 2.123(13) . ?
N008 C4 1.315(18) . ?
N008 C5 1.335(15) . ?
N009 C10 1.306(19) . ?
N009 C11 1.314(18) . ?
C2 C3 1.397(17) . ?
C2 C6 1.396(18) . ?
C2 C1 1.483(17) . ?
C5 C6 1.358(18) . ?
C8 C12 1.356(15) . ?
C8 C9 1.359(18) . ?
C8 C7 1.472(15) . ?
C12 C11 1.383(18) . ?
C3 C4 1.35(2) . ?
C1 I06B 2.072(16) . ?
C1 I5 2.186(12) . ?
C9 C10 1.364(19) . ?

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 Cd00 I2 112.04(4) . . ?
I3 Cd00 I4 112.66(16) . . ?
I2 Cd00 I4 113.1(2) . . ?
I3 Cd00 I1 108.42(4) . . ?
I2 Cd00 I1 107.89(4) . . ?
I4 Cd00 I1 102.00(16) . . ?
I3 Cd00 I0AA 115.8(3) . . ?
I2 Cd00 I0AA 107.3(3) . . ?
I1 Cd00 I0AA 104.9(3) . . ?
C4 N008 C5 121.6(12) . . ?
C10 N009 C11 120.5(11) . . ?
C3 C2 C6 118.4(12) . . ?
C3 C2 C1 121.4(14) . . ?
C6 C2 C1 120.2(11) . . ?
N008 C5 C6 121.0(12) . . ?
C12 C8 C9 118.2(11) . . ?
C12 C8 C7 119.7(12) . . ?
C9 C8 C7 122.1(10) . . ?
C8 C7 I6 109.8(9) . . ?
C5 C6 C2 118.5(11) . . ?
C8 C12 C11 118.7(13) . . ?
C4 C3 C2 119.3(15) . . ?
C2 C1 I06B 108.1(9) . . ?
C2 C1 I5 108.8(8) . . ?
N008 C4 C3 121.0(13) . . ?
N009 C11 C12 121.4(12) . . ?
C8 C9 C10 120.8(13) . . ?
N009 C10 C9 120.3(13) . . ?

_refine_diff_density_max         1.919
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.279

####################################################################### 
# 
# 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_yjt-210407-9-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2191172'
loop_
_audit_author_name
_audit_author_address
CNCl
;Shanxi Normal University
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, 2(C6 H7 Br N)'
_chemical_formula_sum            'C12 H14 Br6 Cd N2'
_chemical_formula_weight         778.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd Br C N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.55700(10)
_cell_length_b                   16.26640(10)
_cell_length_c                   14.9119(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.1280(10)
_cell_angle_gamma                90
_cell_volume                     2054.76(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32056
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      76.1190
_cell_measurement_theta_min      4.0190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (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_density_diffrn    2.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47060
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.259
_diffrn_reflns_theta_min         4.044
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  23.00   0.50    0.50    --    0.00 -57.00 120.00  102
  2  ω    -17.00  14.00   0.50    0.50    --    0.00  37.00   0.00   62
  3  ω    -34.00  30.00   0.50    0.50    --    0.00 -82.00  90.00  128
  4  ω    -27.00  16.00   0.50    0.50    --    0.00  19.00  60.00   86
  5  ω     34.00  61.00   0.50    0.50    --    0.00  37.00   0.00   54
  6  ω    -13.00  12.00   0.50    0.50    --    0.00 -37.00  30.00   50
  7  ω    -20.00   5.00   0.50    0.50    --    0.00  37.00 120.00   50
  8  ω    -82.00 -52.00   0.50    0.50    --    0.00 -37.00  30.00   60
  9  ω     20.00  88.00   0.50    0.50    --    0.00  19.00 -90.00  136
 10  ω    -28.00  41.00   0.50    0.50    --    0.00  19.00-150.00  138
 11  ω    -63.00 -38.00   0.50    0.50    --    0.00 -57.00 120.00   50
 12  ω     -1.00  33.00   0.50    0.50    --    0.00 -82.00 -30.00   68
 13  ω    -28.00   8.00   0.50    0.50    --    0.00  19.00 -90.00   72
 14  ω    -45.00  31.00   0.50    0.50    --    0.00 -77.00-180.00  152
 15  ω     29.00  77.00   0.50    0.50    --    0.00  19.00  60.00   96
 16  ω     18.00  74.00   0.50    0.50    --    0.00  37.00 120.00  112
 17  ω     73.00  98.00   0.50    0.80    --  101.00  71.00 -64.27   50
 18  ω     80.00 188.00   0.50    0.80    --  101.00  48.00  54.22  216
 19  ω     79.00 115.00   0.50    0.80    --  101.00  46.00 -30.34   72
 20  ω    138.00 170.00   0.50    0.80    --  101.00  67.00 -28.72   64
 21  ω     77.00 104.00   0.50    0.80    --  101.00  56.00 148.08   54
 22  ω     74.00 100.00   0.50    0.80    --  101.00  67.00 -28.72   52
 23  ω     81.00 190.00   0.50    0.80    --  101.00  39.00 113.16  218
 24  ω     75.00 101.00   0.50    0.80    --  101.00  65.00 111.93   52
 25  ω     73.00 100.00   0.50    0.80    --  101.00  71.00 178.66   54
 26  ω     72.00  99.00   0.50    0.80    --  101.00  71.00  41.74   54
 27  ω     71.00  97.00   0.50    0.80    --  101.00  74.00-129.68   52
 28  ω     72.00  97.00   0.50    0.80    --  101.00  74.00-120.51   50
 29  ω     73.00  99.00   0.50    0.80    --  101.00  70.00  79.81   52
 30  ω     78.00 188.00   0.50    0.80    --  101.00  53.00  30.02  220
 31  ω     81.00 107.00   0.50    0.80    --  101.00  32.00 111.30   52
 32  ω     75.00 132.00   0.50    0.80    --  101.00  62.00-142.52  114
 33  ω     73.00  99.00   0.50    0.80    --  101.00  68.00 -46.91   52
 34  ω     74.00 100.00   0.50    0.80    --  101.00  67.00  36.71   52
 35  ω     72.00  98.00   0.50    0.80    --  101.00  72.00 -24.81   52
 36  ω     77.00 103.00   0.50    0.80    --  101.00  57.00-180.00   52
 37  ω     71.00  97.00   0.50    0.80    --  101.00  74.00-149.68   52
 38  ω     73.00  98.00   0.50    0.80    --  101.00  70.00 145.43   50
 39  ω    163.00 190.00   0.50    0.80    --  101.00  60.00 -87.41   54
 40  ω     77.00 103.00   0.50    0.80    --  101.00  57.00 -60.00   52
 41  ω     77.00 114.00   0.50    0.80    --  101.00  57.00-150.00   74
 42  ω     12.00 124.00   0.50    0.80    --  101.00 -82.00  60.00  224
 43  ω     77.00 185.00   0.50    0.80    --  101.00  57.00   0.00  216
 44  ω     14.00  53.00   0.50    0.80    --  101.00 -77.00  90.00   78
 45  ω     56.00  93.00   0.50    0.80    --  101.00 -77.00  90.00   74
 46  ω     97.00 131.00   0.50    0.80    --  101.00 -77.00  90.00   68
 47  ω     72.00 100.00   0.50    0.80    --  101.00  71.00  47.96   56
 48  ω     44.00 133.00   0.50    0.80    --  101.00 -82.00-120.00  178
 49  ω     78.00 104.00   0.50    0.80    --  101.00  52.00  53.04   52
 50  ω     80.00 190.00   0.50    0.80    --  101.00  37.00 -60.00  220
 51  ω     80.00 107.00   0.50    0.80    --  101.00  37.00 150.00   54
 52  ω     78.00 140.00   0.50    0.80    --  101.00  57.00-120.00  124
 53  ω    144.00 174.00   0.50    0.80    --  101.00  57.00-120.00   60
 54  ω     77.00 104.00   0.50    0.80    --  101.00  57.00  30.00   54
 55  ω     43.00  70.00   0.50    0.80    --  101.00 -77.00 -90.00   54
 56  ω     79.00 131.00   0.50    0.80    --  101.00 -77.00 -90.00  104
 57  ω     80.00 115.00   0.50    0.80    --  101.00  37.00   0.00   70
 58  ω     82.00 189.00   0.50    0.80    --  101.00  38.00-165.52  214
 59  ω     80.00 131.00   0.50    0.80    --  101.00 -82.00 -30.00  102
 60  ω     81.00 116.00   0.50    0.80    --  101.00  40.00 166.21   70
 61  ω     78.00 104.00   0.50    0.80    --  101.00  54.00 116.01   52
 62  ω     14.00  70.00   0.50    0.80    --  101.00 -82.00 -30.00  112
 63  ω     16.00 134.00   0.50    0.80    --  101.00 -82.00 150.00  236
 64  ω     74.00 101.00   0.50    0.80    --  101.00  65.00  95.52   54
 65  ω     77.00 104.00   0.50    0.80    --  101.00  55.00  18.27   54
 66  ω     74.00 100.00   0.50    0.80    --  101.00  65.00-177.37   52
 67  ω     76.00 102.00   0.50    0.80    --  101.00  60.00 -87.41   52
 68  ω    151.00 190.00   0.50    0.80    --  101.00  41.00 153.55   78
 69  ω     81.00 119.00   0.50    0.80    --  101.00  41.00 153.55   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1160932000
_diffrn_orient_matrix_UB_12      -0.0465729000
_diffrn_orient_matrix_UB_13      0.0517896000
_diffrn_orient_matrix_UB_21      0.1171467000
_diffrn_orient_matrix_UB_22      -0.0722321000
_diffrn_orient_matrix_UB_23      0.0157775000
_diffrn_orient_matrix_UB_31      0.0767976000
_diffrn_orient_matrix_UB_32      0.0397560000
_diffrn_orient_matrix_UB_33      0.0891909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             4262
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.049
_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)+(0.0463P)²+5.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1a), C10(H10), C8(H8), C11(H11), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.14901(4) 0.75458(2) 0.74612(2) 0.04752(11) Uani 1 1 d . . . . .
Br4 Br 0.11786(6) 0.75691(3) 0.56868(4) 0.05086(14) Uani 1 1 d . . . . .
Br3 Br 0.19933(7) 0.59954(3) 0.77879(4) 0.05646(15) Uani 1 1 d . . . . .
Br1 Br 0.39345(6) 0.84278(3) 0.80214(4) 0.05417(15) Uani 1 1 d . . . . .
Br2 Br -0.10206(6) 0.80793(4) 0.80078(4) 0.05973(16) Uani 1 1 d . . . . .
Br5 Br 0.43953(7) 0.35634(5) 0.32335(5) 0.07121(19) Uani 1 1 d . . . . .
Br6 Br 0.81630(8) 1.00500(4) 0.36413(5) 0.0729(2) Uani 1 1 d . . . . .
N1 N 0.2144(5) 0.5509(3) 0.5490(3) 0.0547(10) Uani 1 1 d . . . . .
N2 N 0.4881(7) 0.8496(4) 0.5740(4) 0.0701(14) Uani 1 1 d . . . . .
C9 C 0.7283(6) 0.8832(3) 0.4798(3) 0.0455(10) Uani 1 1 d . . . . .
C3 C 0.2279(5) 0.4255(3) 0.4307(3) 0.0444(10) Uani 1 1 d . . . . .
C5 C 0.1536(6) 0.5628(3) 0.4628(4) 0.0544(12) Uani 1 1 d . . . . .
H5 H 0.1078 0.6129 0.4441 0.065 Uiso 1 1 calc R . . . .
C4 C 0.1597(7) 0.4999(3) 0.4019(3) 0.0553(12) Uani 1 1 d . . . . .
H4 H 0.1181 0.5073 0.3414 0.066 Uiso 1 1 calc R . . . .
C12 C 0.8594(7) 0.9016(3) 0.4266(4) 0.0609(13) Uani 1 1 d . . . . .
H12A H 0.8678 0.8580 0.3831 0.073 Uiso 1 1 calc R . . . .
H12B H 0.9587 0.9049 0.4669 0.073 Uiso 1 1 calc R . . . .
C2 C 0.2883(7) 0.4173(4) 0.5216(4) 0.0608(13) Uani 1 1 d . . . . .
H2 H 0.3353 0.3681 0.5426 0.073 Uiso 1 1 calc R . . . .
C1 C 0.2796(7) 0.4797(4) 0.5795(4) 0.0649(14) Uani 1 1 d . . . . .
H1A H 0.3187 0.4735 0.6406 0.078 Uiso 1 1 calc R . . . .
C6 C 0.2337(6) 0.3573(4) 0.3655(4) 0.0614(14) Uani 1 1 d . . . . .
H6A H 0.1511 0.3643 0.3145 0.074 Uiso 1 1 calc R . . . .
H6B H 0.2164 0.3054 0.3946 0.074 Uiso 1 1 calc R . . . .
C10 C 0.7340(8) 0.9080(5) 0.5672(4) 0.0730(17) Uani 1 1 d . . . . .
H10 H 0.8215 0.9366 0.5954 0.088 Uiso 1 1 calc R . . . .
C8 C 0.6025(8) 0.8373(5) 0.4420(4) 0.0762(18) Uani 1 1 d . . . . .
H8 H 0.5984 0.8172 0.3833 0.091 Uiso 1 1 calc R . . . .
C11 C 0.6109(9) 0.8908(5) 0.6140(5) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.6143 0.9081 0.6737 0.101 Uiso 1 1 calc R . . . .
C7 C 0.4820(9) 0.8208(5) 0.4909(5) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.3962 0.7893 0.4656 0.103 Uiso 1 1 calc R . . . .
H1 H 0.201(6) 0.588(4) 0.590(4) 0.050(14) Uiso 1 1 d . . . . .
H2A H 0.421(9) 0.844(5) 0.602(5) 0.08(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Br4 2.6219(6) . ?
Cd1 Br3 2.5930(6) . ?
Cd1 Br1 2.5763(6) . ?
Cd1 Br2 2.5550(6) . ?
Br5 C6 1.952(5) . ?
Br6 C12 1.933(5) . ?
N1 C5 1.330(7) . ?
N1 C1 1.337(7) . ?
N2 C11 1.315(9) . ?
N2 C7 1.319(9) . ?
C9 C12 1.493(7) . ?
C9 C10 1.359(7) . ?
C9 C8 1.365(8) . ?
C3 C4 1.385(7) . ?
C3 C2 1.387(7) . ?
C3 C6 1.481(7) . ?
C5 C4 1.374(8) . ?
C2 C1 1.342(8) . ?
C10 C11 1.372(9) . ?
C8 C7 1.371(9) . ?

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
Br3 Cd1 Br4 101.19(2) . . ?
Br1 Cd1 Br4 106.33(2) . . ?
Br1 Cd1 Br3 112.03(2) . . ?
Br2 Cd1 Br4 110.30(2) . . ?
Br2 Cd1 Br3 113.28(2) . . ?
Br2 Cd1 Br1 112.84(2) . . ?
C5 N1 C1 122.9(5) . . ?
C11 N2 C7 122.0(6) . . ?
C10 C9 C12 121.5(5) . . ?
C10 C9 C8 118.5(5) . . ?
C8 C9 C12 119.9(5) . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 C6 120.2(5) . . ?
C2 C3 C6 121.8(5) . . ?
N1 C5 C4 118.9(5) . . ?
C5 C4 C3 120.0(5) . . ?
C9 C12 Br6 108.9(4) . . ?
C1 C2 C3 120.6(5) . . ?
N1 C1 C2 119.6(5) . . ?
C3 C6 Br5 109.5(3) . . ?
C9 C10 C11 120.1(6) . . ?
C9 C8 C7 119.7(6) . . ?
N2 C11 C10 119.6(6) . . ?
N2 C7 C8 119.8(6) . . ?

_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 3.046
_oxdiff_exptl_absorpt_empirical_full_min 0.601
