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

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

data_Rac-1
_database_code_depnum_ccdc_archive 'CCDC 2349410'
loop_
_audit_author_name
_audit_author_address
'Zhe-kun Xu'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H13 Cl N, Cd Cl3'
_chemical_formula_sum            'C7 H13 Cd Cl4 N'
_chemical_formula_weight         365.38
_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 0.0181 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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.1351(3)
_cell_length_b                   24.6782(7)
_cell_length_c                   7.2386(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.239(4)
_cell_angle_gamma                90
_cell_volume                     1217.32(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.4740
_cell_measurement_theta_min      3.5740
_shelx_estimated_absorpt_T_max   0.216
_shelx_estimated_absorpt_T_min   0.032
_exptl_absorpt_coefficient_mu    22.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24091
_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    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1704
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.610
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1858
_reflns_number_total             2512
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.508
_refine_diff_density_min         -3.228
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C6(H6A,H6B)
;
_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
C4 C 1.0269(15) 0.1848(3) 0.5267(14) 0.097(3) Uani 1 1 d . . . . .
H4A H 1.057165 0.194810 0.661991 0.116 Uiso 1 1 calc R U . . .
H4B H 1.119206 0.203104 0.473026 0.116 Uiso 1 1 calc R U . . .
C2 C 0.7009(12) 0.1140(3) 0.5101(11) 0.072(2) Uani 1 1 d . . . . .
H2A H 0.745684 0.101880 0.643467 0.086 Uiso 1 1 calc R U . . .
H2B H 0.579431 0.095382 0.445729 0.086 Uiso 1 1 calc R U . . .
C5 C 0.6667(17) 0.1759(3) 0.5026(14) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.540033 0.181637 0.404589 0.118 Uiso 1 1 calc R U . . .
C1 C 1.0472(10) 0.1237(2) 0.5096(11) 0.058(2) Uani 1 1 d . . . . .
H1A H 1.133736 0.115446 0.432332 0.070 Uiso 1 1 calc R U . . .
H1B H 1.101272 0.107686 0.636676 0.070 Uiso 1 1 calc R U . . .
C7 C 0.8214(13) 0.2023(2) 0.4203(13) 0.079(3) Uani 1 1 d . . . . .
H7 H 0.811933 0.241851 0.427541 0.095 Uiso 1 1 calc R U . . .
C3 C 0.7795(10) 0.1236(2) 0.2087(9) 0.0538(18) Uani 1 1 d . . . . .
H3A H 0.652099 0.108628 0.140364 0.065 Uiso 1 1 calc R U . . .
H3B H 0.872068 0.113041 0.140509 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7668(11) 0.1856(2) 0.2160(12) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.855304 0.201816 0.152665 0.082 Uiso 1 1 calc R U . . .
H6B H 0.634361 0.197430 0.149418 0.082 Uiso 1 1 calc R U . . .
N1 N 0.8465(8) 0.10207(17) 0.4149(7) 0.0481(14) Uani 1 1 d . . . . .
H1 H 0.856777 0.062566 0.407988 0.058 Uiso 1 1 calc R U . . .
Cl4 Cl 0.6403(7) 0.20022(13) 0.7091(5) 0.1947(14) Uani 1 1 d . . . . .
Cd1 Cd 1.25819(5) 0.03023(2) 1.01834(5) 0.03968(11) Uani 1 1 d . . . . .
Cl3 Cl 0.95557(18) -0.00041(4) 0.75047(19) 0.0409(3) Uani 1 1 d . . . . .
Cl1 Cl 1.4522(2) 0.01831(6) 0.7599(2) 0.0513(4) Uani 1 1 d . . . . .
Cl2 Cl 1.2412(2) 0.12812(5) 1.0564(3) 0.0540(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C1 1.523(9) . ?
C4 C7 1.503(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.545(10) . ?
C2 N1 1.437(10) . ?
C5 H5 0.9800 . ?
C5 C7 1.545(15) . ?
C5 Cl4 1.673(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.491(8) . ?
C7 H7 0.9800 . ?
C7 C6 1.473(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C6 1.534(8) . ?
C3 N1 1.522(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N1 H1 0.9800 . ?
Cd1 Cl3 2.5519(12) . ?
Cd1 Cl3 2.6797(15) 3_757 ?
Cd1 Cl1 2.6527(17) . ?
Cd1 Cl1 2.5132(14) 3_857 ?
Cd1 Cl2 2.4386(13) . ?

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
H4A C4 H4B 108.1 . . ?
C1 C4 H4A 109.6 . . ?
C1 C4 H4B 109.6 . . ?
C7 C4 H4A 109.6 . . ?
C7 C4 H4B 109.6 . . ?
C7 C4 C1 110.2(6) . . ?
H2A C2 H2B 108.4 . . ?
C5 C2 H2A 110.0 . . ?
C5 C2 H2B 110.0 . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
N1 C2 C5 108.4(7) . . ?
C2 C5 H5 105.7 . . ?
C2 C5 C7 107.9(8) . . ?
C2 C5 Cl4 112.4(7) . . ?
C7 C5 H5 105.7 . . ?
C7 C5 Cl4 118.4(7) . . ?
Cl4 C5 H5 105.7 . . ?
C4 C1 H1A 110.3 . . ?
C4 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
N1 C1 C4 106.9(6) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C4 C7 C5 112.4(7) . . ?
C4 C7 H7 109.3 . . ?
C5 C7 H7 109.3 . . ?
C6 C7 C4 111.2(8) . . ?
C6 C7 C5 105.2(7) . . ?
C6 C7 H7 109.3 . . ?
H3A C3 H3B 108.3 . . ?
C6 C3 H3A 110.0 . . ?
C6 C3 H3B 110.0 . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C6 108.6(5) . . ?
C7 C6 C3 108.3(6) . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C3 C6 H6A 110.0 . . ?
C3 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C2 N1 C1 116.0(5) . . ?
C2 N1 C3 109.7(5) . . ?
C2 N1 H1 107.7 . . ?
C1 N1 C3 107.8(5) . . ?
C1 N1 H1 107.7 . . ?
C3 N1 H1 107.7 . . ?
Cl3 Cd1 Cl3 83.29(4) . 3_757 ?
Cl3 Cd1 Cl1 86.11(5) . . ?
Cl1 Cd1 Cl3 157.29(4) . 3_757 ?
Cl1 Cd1 Cl3 89.01(5) 3_857 3_757 ?
Cl1 Cd1 Cl3 133.99(4) 3_857 . ?
Cl1 Cd1 Cl1 84.00(5) 3_857 . ?
Cl2 Cd1 Cl3 108.67(4) . . ?
Cl2 Cd1 Cl3 98.33(5) . 3_757 ?
Cl2 Cd1 Cl1 104.09(6) . . ?
Cl2 Cd1 Cl1 117.33(5) . 3_857 ?
Cd1 Cl3 Cd1 96.71(4) . 3_757 ?
Cd1 Cl1 Cd1 96.00(5) 3_857 . ?

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
C4 H4A Cl2 0.97 3.22 3.939(9) 132.5 . yes
C4 H4B Cl4 0.97 3.09 3.885(10) 140.4 4_665 yes
C2 H2A Cl3 0.97 2.92 3.526(7) 121.5 . yes
C2 H2B Cl1 0.97 3.15 3.796(7) 125.3 3_756 yes
C2 H2B Cl2 0.97 3.22 3.909(7) 129.2 1_454 yes
C5 H5 Cl2 0.98 3.08 3.902(10) 142.9 1_454 yes
C1 H1A Cl2 0.97 3.05 3.922(9) 149.7 1_554 yes
C1 H1B Cl3 0.97 3.06 3.678(7) 122.6 . yes
C1 H1B Cl1 0.97 3.26 3.911(6) 126.4 . yes
C1 H1B Cl2 0.97 2.95 3.787(8) 145.6 . yes
C3 H3A Cl2 0.97 2.85 3.670(7) 142.5 1_454 yes
C3 H3B Cl2 0.97 2.90 3.772(8) 150.5 1_554 yes
C6 H6A Cl4 0.97 3.11 3.890(8) 138.8 4_665 yes
C6 H6B Cl2 0.97 3.18 3.853(8) 127.6 1_454 yes
N1 H1 Cl3 0.98 2.83 3.433(5) 120.3 . yes
N1 H1 Cl3 0.98 2.52 3.274(5) 133.3 3_756 yes
N1 H1 Cl1 0.98 2.95 3.656(5) 129.4 3_756 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
C4 C1 N1 C2 -57.0(8) . . . . ?
C4 C1 N1 C3 66.4(8) . . . . ?
C4 C7 C6 C3 60.1(9) . . . . ?
C2 C5 C7 C4 -52.2(9) . . . . ?
C2 C5 C7 C6 68.9(8) . . . . ?
C5 C2 N1 C1 65.4(7) . . . . ?
C5 C2 N1 C3 -57.0(7) . . . . ?
C5 C7 C6 C3 -61.7(8) . . . . ?
C1 C4 C7 C5 60.9(10) . . . . ?
C1 C4 C7 C6 -56.7(10) . . . . ?
C7 C4 C1 N1 -7.6(11) . . . . ?
C6 C3 N1 C2 64.3(7) . . . . ?
C6 C3 N1 C1 -62.8(7) . . . . ?
N1 C2 C5 C7 -7.5(9) . . . . ?
N1 C2 C5 Cl4 -139.9(7) . . . . ?
N1 C3 C6 C7 -0.8(9) . . . . ?
Cl4 C5 C7 C4 76.9(9) . . . . ?
Cl4 C5 C7 C6 -162.0(6) . . . . ?


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

data_S-1
_database_code_depnum_ccdc_archive 'CCDC 2349412'
loop_
_audit_author_name
_audit_author_address
'Zhe-kun Xu'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C7 H13 Cl N), Cd1 Cl4, Cd1 Cl3'
_chemical_formula_sum            'C21 H39 Cd2 Cl10 N3'
_chemical_formula_weight         912.85
_chemical_absolute_configuration syn
_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 0.0181 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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   16.71020(10)
_cell_length_b                   16.71020(10)
_cell_length_c                   6.81010(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1646.82(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9840
_cell_measurement_theta_min      3.0440
_shelx_estimated_absorpt_T_max   0.267
_shelx_estimated_absorpt_T_min   0.040
_exptl_absorpt_coefficient_mu    17.954
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_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    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2053
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4639
_diffrn_reflns_point_group_measured_fraction_full 0.678
_diffrn_reflns_point_group_measured_fraction_max 0.646
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.170
_diffrn_reflns_theta_min         3.054
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.243
_reflns_Friedel_fraction_full    0.305
_reflns_Friedel_fraction_max     0.277
_reflns_number_gt                1393
_reflns_number_total             1498
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         5.474
_refine_diff_density_min         -4.447
_refine_diff_density_rms         0.484
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1498
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1135
_refine_ls_restrained_S_all      1.182
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C7, C6, H6A, H6B, C3, H3A, H3B, N1, C5, C4, H7, C2, C1, H1, H5A, H5B, Cl4, H4,
  H2A, H2B, H1A, H1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B), C1(H1A,H1B)
;
_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
C6 C 0.3349(7) 0.2074(6) 0.2888(18) 0.040(2) Uani 1 1 d . U . . .
H6A H 0.275840 0.150650 0.282160 0.048 Uiso 1 1 calc R U . . .
H6B H 0.356527 0.216540 0.423557 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2762(5) 0.2614(6) 0.020(2) 0.055(2) Uani 1 1 d . U . . .
H5A H 0.212667 0.212234 0.034884 0.066 Uiso 1 1 calc R U . . .
H5B H 0.275702 0.314528 -0.036402 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3239(10) 0.2317(11) -0.110(2) 0.068(3) Uani 1 1 d . U . . .
H2A H 0.333350 0.262071 -0.236205 0.081 Uiso 1 1 calc R U . . .
H2B H 0.287080 0.165535 -0.130549 0.081 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4836(3) 0.4101(2) 0.4143(6) 0.0881(11) Uani 1 1 d . U . . .
C3 C 0.4049(6) 0.2006(5) 0.1539(17) 0.0380(19) Uani 1 1 d . U . . .
H3A H 0.464002 0.224754 0.219967 0.046 Uiso 1 1 calc R U . . .
H3B H 0.382999 0.136666 0.118987 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4149(5) 0.3720(4) 0.1979(16) 0.0285(17) Uani 1 1 d . U . . .
H4 H 0.403627 0.421560 0.155409 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3242(5) 0.2875(5) 0.2236(17) 0.0328(17) Uani 1 1 d . U . . .
H7 H 0.286365 0.298458 0.317947 0.039 Uiso 1 1 calc R U . . .
C1 C 0.4705(5) 0.3575(5) 0.0343(19) 0.0395(19) Uani 1 1 d . U . . .
H1A H 0.477936 0.396326 -0.078071 0.047 Uiso 1 1 calc R U . . .
H1B H 0.531291 0.372913 0.081917 0.047 Uiso 1 1 calc R U . . .
N1 N 0.4149(5) 0.2551(5) -0.0226(16) 0.0396(17) Uani 1 1 d . U . . .
H1 H 0.450229 0.242492 -0.120410 0.048 Uiso 1 1 calc R U . . .
Cl3 Cl 0.51934(13) 0.20411(13) 0.6759(4) 0.0389(6) Uani 1 1 d . . . . .
Cd2 Cd 0.666667 0.333333 0.55278(15) 0.01957(18) Uani 1 3 d S T P . .
Cl2 Cl 0.666667 0.333333 0.1949(6) 0.0270(8) Uani 1 3 d S T P . .
Cd1 Cd 0.000000 0.000000 0.82791(17) 0.01354(17) Uani 1 3 d S T P . .
Cl1 Cl 0.12426(10) 0.11984(9) 0.5785(3) 0.0197(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.536(17) . ?
C6 C7 1.503(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C2 1.43(2) . ?
C5 C7 1.553(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N1 1.492(19) . ?
Cl4 C4 1.780(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N1 1.466(15) . ?
C4 H4 0.9800 . ?
C4 C7 1.477(9) . ?
C4 C1 1.546(15) . ?
C7 H7 0.9800 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.534(11) . ?
N1 H1 0.9800 . ?
Cl3 Cd2 2.4720(18) . ?
Cd2 Cl2 2.437(4) . ?
Cd1 Cd1 3.40506(4) 4 ?
Cd1 Cd1 3.40504(5) 4_554 ?
Cd1 Cl1 2.6599(18) 4 ?
Cd1 Cl1 2.6599(18) 6 ?
Cd1 Cl1 2.6550(18) 2 ?
Cd1 Cl1 2.6599(18) 5 ?
Cd1 Cl1 2.6550(18) . ?
Cd1 Cl1 2.6550(18) 3 ?

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
H6A C6 H6B 108.3 . . ?
C3 C6 H6A 109.9 . . ?
C3 C6 H6B 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C7 C6 C3 108.9(8) . . ?
H5A C5 H5B 108.1 . . ?
C2 C5 H5A 109.6 . . ?
C2 C5 H5B 109.6 . . ?
C2 C5 C7 110.5(9) . . ?
C7 C5 H5A 109.6 . . ?
C7 C5 H5B 109.6 . . ?
C5 C2 H2A 109.8 . . ?
C5 C2 H2B 109.8 . . ?
C5 C2 N1 109.5(11) . . ?
H2A C2 H2B 108.2 . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C6 C3 H3A 110.2 . . ?
C6 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N1 C3 C6 107.4(9) . . ?
N1 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
Cl4 C4 H4 107.7 . . ?
C7 C4 Cl4 114.5(8) . . ?
C7 C4 H4 107.7 . . ?
C7 C4 C1 110.3(7) . . ?
C1 C4 Cl4 108.8(6) . . ?
C1 C4 H4 107.7 . . ?
C6 C7 C5 106.8(8) . . ?
C6 C7 H7 110.4 . . ?
C5 C7 H7 110.4 . . ?
C4 C7 C6 111.3(8) . . ?
C4 C7 C5 107.5(8) . . ?
C4 C7 H7 110.4 . . ?
C4 C1 H1A 110.5 . . ?
C4 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
N1 C1 C4 106.3(6) . . ?
N1 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C2 N1 C1 111.2(10) . . ?
C2 N1 H1 108.5 . . ?
C3 N1 C2 112.3(8) . . ?
C3 N1 C1 107.6(9) . . ?
C3 N1 H1 108.5 . . ?
C1 N1 H1 108.5 . . ?
Cl3 Cd2 Cl3 109.11(7) 2_655 . ?
Cl3 Cd2 Cl3 109.11(7) 2_655 3_665 ?
Cl3 Cd2 Cl3 109.11(7) . 3_665 ?
Cl2 Cd2 Cl3 109.83(7) . . ?
Cl2 Cd2 Cl3 109.83(7) . 3_665 ?
Cl2 Cd2 Cl3 109.83(7) . 2_655 ?
Cd1 Cd1 Cd1 180.0 4_554 4 ?
Cl1 Cd1 Cd1 50.10(4) 5 4 ?
Cl1 Cd1 Cd1 50.10(4) 6 4 ?
Cl1 Cd1 Cd1 129.78(4) . 4 ?
Cl1 Cd1 Cd1 129.90(4) 5 4_554 ?
Cl1 Cd1 Cd1 129.90(4) 4 4_554 ?
Cl1 Cd1 Cd1 129.78(4) 2 4 ?
Cl1 Cd1 Cd1 50.10(4) 4 4 ?
Cl1 Cd1 Cd1 129.90(4) 6 4_554 ?
Cl1 Cd1 Cd1 129.78(4) 3 4 ?
Cl1 Cd1 Cd1 50.22(4) 3 4_554 ?
Cl1 Cd1 Cd1 50.22(4) . 4_554 ?
Cl1 Cd1 Cd1 50.22(4) 2 4_554 ?
Cl1 Cd1 Cl1 83.26(6) 5 4 ?
Cl1 Cd1 Cl1 179.87(8) 3 6 ?
Cl1 Cd1 Cl1 83.45(6) . 3 ?
Cl1 Cd1 Cl1 179.87(8) 2 5 ?
Cl1 Cd1 Cl1 96.64(2) 2 6 ?
Cl1 Cd1 Cl1 96.64(2) 2 4 ?
Cl1 Cd1 Cl1 83.26(6) 6 5 ?
Cl1 Cd1 Cl1 83.45(6) . 2 ?
Cl1 Cd1 Cl1 96.64(2) 3 4 ?
Cl1 Cd1 Cl1 179.87(8) . 4 ?
Cl1 Cd1 Cl1 83.26(6) 6 4 ?
Cl1 Cd1 Cl1 83.45(6) 3 2 ?
Cl1 Cd1 Cl1 96.64(2) . 5 ?
Cl1 Cd1 Cl1 96.64(2) 3 5 ?
Cl1 Cd1 Cl1 96.64(2) . 6 ?
Cd1 Cl1 Cd1 79.68(3) . 4_554 ?

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
C6 H6A Cl1 0.97 2.95 3.844(9) 154.5 5_554 yes
C5 H5A Cl1 0.97 3.16 3.888(9) 133.1 5_554 yes
C5 H5A Cl1 0.97 3.04 3.954(8) 157.4 6_554 yes
C2 H2B Cl1 0.97 3.16 3.923(14) 137.1 5_554 yes
C3 H3A Cl2 0.97 2.94 3.798(9) 148.0 . yes
C4 H4 Cl4 0.98 2.98 3.700(9) 131.5 4_664 yes
C4 H4 Cl3 0.98 2.70 3.599(9) 152.9 6_554 yes
C1 H1A Cl4 0.97 2.97 3.654(10) 128.9 4_664 yes
C1 H1B Cl2 0.97 2.76 3.664(10) 154.5 . yes
N1 H1 Cl3 0.98 2.10 3.078(10) 175.4 1_554 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
C6 C3 N1 C2 -49.8(12) . . . . ?
C6 C3 N1 C1 73.0(8) . . . . ?
C5 C2 N1 C3 68.0(14) . . . . ?
C5 C2 N1 C1 -52.8(14) . . . . ?
C2 C5 C7 C6 -51.2(11) . . . . ?
C2 C5 C7 C4 68.3(11) . . . . ?
Cl4 C4 C7 C6 -60.4(11) . . . . ?
Cl4 C4 C7 C5 -177.0(7) . . . . ?
Cl4 C4 C1 N1 119.0(7) . . . . ?
C3 C6 C7 C5 67.7(9) . . . . ?
C3 C6 C7 C4 -49.4(12) . . . . ?
C4 C1 N1 C2 64.3(12) . . . . ?
C4 C1 N1 C3 -59.2(10) . . . . ?
C7 C6 C3 N1 -16.8(10) . . . . ?
C7 C5 C2 N1 -12.4(14) . . . . ?
C7 C4 C1 N1 -7.2(12) . . . . ?
C1 C4 C7 C6 62.6(12) . . . . ?
C1 C4 C7 C5 -54.0(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_RINTA01_S-1                 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This alert was caused by poor crystallinity 
and weak diffraction of the sample.
;
_vrf_PLAT020_S-1                 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.205 Report
RESPONSE: This alert was caused by poor crystallinity 
and weak diffraction of the sample.
;
_vrf_PLAT097_S-1                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.47 eA-3  
RESPONSE: This alert was caused by poor crystallinity 
and weak diffraction of the sample.
;
# 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_R-TCQ_HCl
_database_code_depnum_ccdc_archive 'CCDC 2349413'
loop_
_audit_author_name
_audit_author_address
'Zhe-kun Xu'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C7 H13 Cl N'
_chemical_formula_sum            'C7 H13 Cl2 N'
_chemical_formula_weight         182.08
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl'
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'
Cl Cl 0.1484 0.1585 '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           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                   8.3125(9)
_cell_length_b                   9.4931(9)
_cell_length_c                   11.6083(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     916.03(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5720
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (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    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5864
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.919
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00  85.00   0.50    1.00    --   20.00  54.00-120.00   54
  2  ω    -73.00 -29.00   0.50    1.00    --   20.00  54.00-180.00   88
  3  ω      7.00  33.00   0.50    1.00    --   20.00  54.00-180.00   52
  4  ω     48.00  80.00   0.50    1.00    --   20.00  54.00-180.00   64
  5  ω    -74.00   2.00   0.50    1.00    --   20.00  54.00  90.00  152
  6  ω     11.00  57.00   0.50    1.00    --   20.00  54.00  90.00   92
  7  ω     51.00  76.00   0.50    1.00    --   20.00  54.00 -30.00   50
  8  ω    -72.00  36.00   0.50    1.00    --   20.00  54.00-120.00  216
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0670270000
_diffrn_orient_matrix_UB_12      0.0461914000
_diffrn_orient_matrix_UB_13      0.0031403000
_diffrn_orient_matrix_UB_21      0.0059410000
_diffrn_orient_matrix_UB_22      -0.0127129000
_diffrn_orient_matrix_UB_23      0.0600610000
_diffrn_orient_matrix_UB_31      0.0525000000
_diffrn_orient_matrix_UB_32      -0.0573233000
_diffrn_orient_matrix_UB_33      -0.0107614000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.603
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                1680
_reflns_number_total             2394
_reflns_odcompleteness_completeness 100.00
_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 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 513 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.032
_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)+(0.0708P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1381
_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 Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.51172(13) 0.05766(8) 0.57937(8) 0.0548(3) Uani 1 1 d . . . . .
Cl2 Cl 0.47757(18) 0.63695(15) 0.30617(10) 0.0873(5) Uani 1 1 d . . . . .
N1 N 0.5195(4) 0.3763(3) 0.5652(2) 0.0446(7) Uani 1 1 d . . . . .
C2 C 0.6635(5) 0.4249(5) 0.6329(4) 0.0584(10) Uani 1 1 d . . . . .
H2A H 0.760671 0.383684 0.601264 0.070 Uiso 1 1 calc R U . . .
H2B H 0.653538 0.395240 0.712540 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5841(5) 0.5649(4) 0.4277(3) 0.0505(8) Uani 1 1 d . . . . .
H4 H 0.699883 0.571184 0.412553 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5382(6) 0.4084(4) 0.4405(3) 0.0605(11) Uani 1 1 d . . . . .
H1A H 0.438232 0.389762 0.400179 0.073 Uiso 1 1 calc R U . . .
H1B H 0.621509 0.349412 0.407341 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5478(5) 0.6410(4) 0.5396(4) 0.0560(10) Uani 1 1 d . . . . .
H7 H 0.558908 0.743033 0.529672 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3712(4) 0.4469(4) 0.6127(4) 0.0560(10) Uani 1 1 d . . . . .
H3A H 0.366952 0.435358 0.695662 0.067 Uiso 1 1 calc R U . . .
H3B H 0.275459 0.404653 0.579710 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3784(5) 0.6039(4) 0.5820(4) 0.0603(11) Uani 1 1 d . . . . .
H6A H 0.352149 0.660045 0.649241 0.072 Uiso 1 1 calc R U . . .
H6B H 0.300295 0.624730 0.522270 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6729(6) 0.5855(5) 0.6264(4) 0.0667(12) Uani 1 1 d . . . . .
H5A H 0.779979 0.613790 0.602486 0.080 Uiso 1 1 calc R U . . .
H5B H 0.652321 0.625556 0.701867 0.080 Uiso 1 1 calc R U . . .
H1 H 0.516(5) 0.282(4) 0.573(3) 0.050(10) 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
Cl2 C4 1.801(4) . ?
N1 C2 1.504(5) . ?
N1 C1 1.488(4) . ?
N1 C3 1.508(5) . ?
N1 H1 0.90(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.528(5) . ?
C4 H4 0.9800 . ?
C4 C1 1.540(5) . ?
C4 C7 1.517(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C6 1.533(6) . ?
C7 C5 1.541(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C6 1.533(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 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
C2 N1 C3 108.8(3) . . ?
C2 N1 H1 106(2) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C3 110.5(3) . . ?
C1 N1 H1 108(2) . . ?
C3 N1 H1 112(2) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C5 108.7(3) . . ?
H2A C2 H2B 108.3 . . ?
C5 C2 H2A 109.9 . . ?
C5 C2 H2B 109.9 . . ?
Cl2 C4 H4 108.6 . . ?
C1 C4 Cl2 108.7(3) . . ?
C1 C4 H4 108.6 . . ?
C7 C4 Cl2 113.1(3) . . ?
C7 C4 H4 108.6 . . ?
C7 C4 C1 109.1(3) . . ?
N1 C1 C4 108.5(3) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C4 C1 H1A 110.0 . . ?
C4 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C4 C7 H7 110.6 . . ?
C4 C7 C6 110.4(3) . . ?
C4 C7 C5 105.3(3) . . ?
C6 C7 H7 110.6 . . ?
C6 C7 C5 109.4(3) . . ?
C5 C7 H7 110.6 . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C6 108.4(3) . . ?
H3A C3 H3B 108.4 . . ?
C6 C3 H3A 110.0 . . ?
C6 C3 H3B 110.0 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C3 C6 C7 109.5(3) . . ?
C3 C6 H6A 109.8 . . ?
C3 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C2 C5 C7 109.8(3) . . ?
C2 C5 H5A 109.7 . . ?
C2 C5 H5B 109.7 . . ?
C7 C5 H5A 109.7 . . ?
C7 C5 H5B 109.7 . . ?
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
Cl2 C4 C1 N1 -139.9(3) . . . . ?
Cl2 C4 C7 C6 73.2(3) . . . . ?
Cl2 C4 C7 C5 -168.9(3) . . . . ?
N1 C2 C5 C7 -8.0(5) . . . . ?
N1 C3 C6 C7 -13.0(5) . . . . ?
C2 N1 C1 C4 -50.9(4) . . . . ?
C2 N1 C3 C6 69.8(4) . . . . ?
C4 C7 C6 C3 65.1(4) . . . . ?
C4 C7 C5 C2 -55.7(5) . . . . ?
C1 N1 C2 C5 64.9(4) . . . . ?
C1 N1 C3 C6 -52.6(4) . . . . ?
C1 C4 C7 C6 -47.9(4) . . . . ?
C1 C4 C7 C5 70.0(4) . . . . ?
C7 C4 C1 N1 -16.2(5) . . . . ?
C3 N1 C2 C5 -57.1(4) . . . . ?
C3 N1 C1 C4 70.1(4) . . . . ?
C6 C7 C5 C2 62.9(5) . . . . ?
C5 C7 C6 C3 -50.3(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 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_R-1
_database_code_depnum_ccdc_archive 'CCDC 2349411'
loop_
_audit_author_name
_audit_author_address
'Zhe-kun Xu'
;Nanchang University
China
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1 Cl4, Cd1 Cl3, 3(C7 H13 Cl N)'
_chemical_formula_sum            'C21 H39 Cd2 Cl10 N3'
_chemical_formula_weight         912.85
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Cd Cl'
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'
Cl Cl 0.1484 0.1585 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'

_cell_length_a                   16.8561(13)
_cell_length_b                   16.8561(13)
_cell_length_c                   6.8554(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1686.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9880
_cell_measurement_theta_min      2.4170
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (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    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9201
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.176
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_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  32.00   0.50    8.00    --   20.00  54.00 150.00   74
  2  ω     73.00 101.00   0.50    8.00    --   20.00  54.00 150.00   56
  3  ω    -72.00  -6.00   0.50    8.00    --   20.00  54.00   0.00  132
  4  ω     -2.00  98.00   0.50    8.00    --   20.00  54.00   0.00  200
  5  ω    -57.00 -31.00   0.50    8.00    --   20.00  54.00-150.00   52
  6  ω     72.00 109.00   0.50    8.00    --   20.00  54.00-150.00   74
  7  ω    -45.00 -19.00   0.50    8.00    --   20.00  54.00 150.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0120398000
_diffrn_orient_matrix_UB_12      0.0466570000
_diffrn_orient_matrix_UB_13      0.0070983000
_diffrn_orient_matrix_UB_21      -0.0456519000
_diffrn_orient_matrix_UB_22      -0.0134489000
_diffrn_orient_matrix_UB_23      0.0270674000
_diffrn_orient_matrix_UB_31      0.0115997000
_diffrn_orient_matrix_UB_32      0.0003712000
_diffrn_orient_matrix_UB_33      0.0996075000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                2388
_reflns_number_total             3145
_reflns_odcompleteness_completeness 99.84
_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 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      0.998
_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)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), N1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
;
_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
Cd2 Cd 0.666667 0.333333 1.73233(17) 0.0366(3) Uani 1 3 d S T P . .
Cd1 Cd 1.000000 0.000000 0.95808(11) 0.02871(18) Uani 1 3 d S T P . .
Cl1 Cl 0.87989(10) 0.00402(11) 0.7081(3) 0.0342(3) Uani 1 1 d . . . . .
Cl3 Cl 0.666667 0.333333 2.0922(6) 0.0428(7) Uani 1 3 d S T P . .
Cl2 Cl 0.79569(15) 0.31560(16) 1.6094(4) 0.0569(6) Uani 1 1 d . . . . .
C7 C 0.7134(6) 0.0365(6) 1.0654(15) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.703511 -0.011303 0.971098 0.055 Uiso 1 1 calc R U . . .
N1 N 0.7436(5) 0.1606(5) 1.3063(11) 0.0532(19) Uani 1 1 d . . . . .
H1 H 0.755407 0.208091 1.402944 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7367(7) 0.0137(6) 1.2633(18) 0.069(3) Uani 1 1 d . . . . .
H5A H 0.683566 -0.039906 1.316291 0.082 Uiso 1 1 calc R U . . .
H5B H 0.785721 -0.000261 1.249862 0.082 Uiso 1 1 calc R U . . .
C6 C 0.7947(6) 0.1307(7) 0.9973(14) 0.052(3) Uani 1 1 d . . . . .
H6A H 0.851349 0.128931 0.999389 0.062 Uiso 1 1 calc R U . . .
H6B H 0.784140 0.143562 0.864958 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8022(6) 0.2049(6) 1.1334(12) 0.050(2) Uani 1 1 d . . . . .
H3A H 0.865313 0.243723 1.173635 0.060 Uiso 1 1 calc R U . . .
H3B H 0.782143 0.242716 1.067148 0.060 Uiso 1 1 calc R U . . .
C1 C 0.6438(6) 0.1130(6) 1.2530(17) 0.058(3) Uani 1 1 d . . . . .
H1A H 0.627324 0.157363 1.207372 0.070 Uiso 1 1 calc R U . . .
H1B H 0.606615 0.082162 1.366401 0.070 Uiso 1 1 calc R U . . .
C2 C 0.7655(9) 0.0919(9) 1.3976(16) 0.082(4) Uani 1 1 d . . . . .
H2A H 0.830743 0.120661 1.422470 0.099 Uiso 1 1 calc R U . . .
H2B H 0.733485 0.070653 1.520957 0.099 Uiso 1 1 calc R U . . .
C4 C 0.6261(5) 0.0416(6) 1.0883(14) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.577036 -0.018465 1.131758 0.056 Uiso 1 1 calc R U . . .
Cl4 Cl 0.5896(2) 0.0711(3) 0.8710(6) 0.1171(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 Cl3 2.467(5) . ?
Cd2 Cl2 2.486(2) 5_665 ?
Cd2 Cl2 2.486(2) 3_655 ?
Cd2 Cl2 2.486(2) . ?
Cd1 Cd1 3.4277(3) 2_545 ?
Cd1 Cd1 3.4277(3) 2_544 ?
Cd1 Cl1 2.6790(19) . ?
Cd1 Cl1 2.6793(19) 4_755 ?
Cd1 Cl1 2.6789(19) 5_765 ?
Cd1 Cl1 2.6793(19) 2_545 ?
Cd1 Cl1 2.6789(19) 3_645 ?
Cd1 Cl1 2.6793(19) 6_665 ?
C7 H7 0.9800 . ?
C7 C5 1.515(15) . ?
C7 C6 1.562(13) . ?
C7 C4 1.525(12) . ?
N1 H1 0.9800 . ?
N1 C3 1.483(10) . ?
N1 C1 1.503(11) . ?
N1 C2 1.515(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C2 1.477(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.514(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.566(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4 0.9800 . ?
C4 Cl4 1.776(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
Cl3 Cd2 Cl2 109.82(7) . . ?
Cl3 Cd2 Cl2 109.82(7) . 5_665 ?
Cl3 Cd2 Cl2 109.82(7) . 3_655 ?
Cl2 Cd2 Cl2 109.12(7) . 3_655 ?
Cl2 Cd2 Cl2 109.12(7) . 5_665 ?
Cl2 Cd2 Cl2 109.12(7) 5_665 3_655 ?
Cd1 Cd1 Cd1 180.0 2_544 2_545 ?
Cl1 Cd1 Cd1 50.23(5) . 2_544 ?
Cl1 Cd1 Cd1 129.77(5) 4_755 2_544 ?
Cl1 Cd1 Cd1 129.77(5) 3_645 2_545 ?
Cl1 Cd1 Cd1 50.23(5) 3_645 2_544 ?
Cl1 Cd1 Cd1 50.23(5) 5_765 2_544 ?
Cl1 Cd1 Cd1 129.77(5) 2_545 2_544 ?
Cl1 Cd1 Cd1 129.77(5) . 2_545 ?
Cl1 Cd1 Cd1 129.77(5) 6_665 2_544 ?
Cl1 Cd1 Cd1 129.77(5) 5_765 2_545 ?
Cl1 Cd1 Cd1 50.23(5) 2_545 2_545 ?
Cl1 Cd1 Cd1 50.23(5) 4_755 2_545 ?
Cl1 Cd1 Cd1 50.23(5) 6_665 2_545 ?
Cl1 Cd1 Cl1 83.46(7) 6_665 2_545 ?
Cl1 Cd1 Cl1 96.54(3) . 6_665 ?
Cl1 Cd1 Cl1 96.54(3) 3_645 2_545 ?
Cl1 Cd1 Cl1 96.54(3) 5_765 4_755 ?
Cl1 Cd1 Cl1 96.54(3) 3_645 4_755 ?
Cl1 Cd1 Cl1 83.47(7) 5_765 . ?
Cl1 Cd1 Cl1 83.47(7) 3_645 . ?
Cl1 Cd1 Cl1 179.99(8) 5_765 2_545 ?
Cl1 Cd1 Cl1 96.54(3) . 2_545 ?
Cl1 Cd1 Cl1 179.99(8) 3_645 6_665 ?
Cl1 Cd1 Cl1 83.46(7) 6_665 4_755 ?
Cl1 Cd1 Cl1 179.99(8) . 4_755 ?
Cl1 Cd1 Cl1 83.46(7) 4_755 2_545 ?
Cl1 Cd1 Cl1 96.54(3) 5_765 6_665 ?
Cl1 Cd1 Cl1 83.47(7) 3_645 5_765 ?
Cd1 Cl1 Cd1 79.54(4) . 2_544 ?
C5 C7 H7 110.0 . . ?
C5 C7 C6 108.6(8) . . ?
C5 C7 C4 107.5(9) . . ?
C6 C7 H7 110.0 . . ?
C4 C7 H7 110.0 . . ?
C4 C7 C6 110.7(7) . . ?
C3 N1 H1 108.5 . . ?
C3 N1 C1 111.1(7) . . ?
C3 N1 C2 111.1(8) . . ?
C1 N1 H1 108.5 . . ?
C1 N1 C2 109.2(8) . . ?
C2 N1 H1 108.5 . . ?
C7 C5 H5A 109.7 . . ?
C7 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C2 C5 C7 110.1(8) . . ?
C2 C5 H5A 109.7 . . ?
C2 C5 H5B 109.7 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C3 C6 C7 108.9(7) . . ?
C3 C6 H6A 109.9 . . ?
C3 C6 H6B 109.9 . . ?
N1 C3 C6 108.5(7) . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C6 C3 H3A 110.0 . . ?
C6 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C4 108.5(6) . . ?
H1A C1 H1B 108.4 . . ?
C4 C1 H1A 110.0 . . ?
C4 C1 H1B 110.0 . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C5 C2 N1 109.1(8) . . ?
C5 C2 H2A 109.9 . . ?
C5 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C7 C4 C1 107.4(7) . . ?
C7 C4 H4 108.2 . . ?
C7 C4 Cl4 114.1(7) . . ?
C1 C4 H4 108.2 . . ?
C1 C4 Cl4 110.4(6) . . ?
Cl4 C4 H4 108.2 . . ?

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
C7 H7 Cl1 0.98 3.37 3.963(10) 120.5 . yes
N1 H1 Cl2 0.98 2.13 3.102(7) 174.1 . yes
C5 H5B Cl1 0.97 3.21 3.940(11) 133.4 6_665 yes
C6 H6A Cl1 0.97 2.98 3.865(10) 152.1 6_665 yes
C3 H3B Cl3 0.97 3.02 3.863(10) 146.0 1_554 yes
C1 H1A Cl3 0.97 2.81 3.705(10) 153.7 1_554 yes
C1 H1B Cl4 0.97 3.01 3.682(9) 127.3 4_655 yes
C2 H2A Cl1 0.97 3.24 3.996(14) 135.7 6_665 yes
C4 H4 Cl2 0.98 2.72 3.614(9) 152.1 2_544 yes
C4 H4 Cl4 0.98 2.98 3.698(9) 131.2 4_655 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
C7 C5 C2 N1 11.5(13) . . . . ?
C7 C6 C3 N1 12.0(10) . . . . ?
N1 C1 C4 C7 8.6(10) . . . . ?
N1 C1 C4 Cl4 -116.4(7) . . . . ?
C5 C7 C6 C3 -65.6(9) . . . . ?
C5 C7 C4 C1 55.5(9) . . . . ?
C5 C7 C4 Cl4 178.3(6) . . . . ?
C6 C7 C5 C2 51.0(11) . . . . ?
C6 C7 C4 C1 -63.0(10) . . . . ?
C6 C7 C4 Cl4 59.8(9) . . . . ?
C3 N1 C1 C4 57.1(9) . . . . ?
C3 N1 C2 C5 -68.2(11) . . . . ?
C1 N1 C3 C6 -69.3(9) . . . . ?
C1 N1 C2 C5 54.7(11) . . . . ?
C2 N1 C3 C6 52.5(10) . . . . ?
C2 N1 C1 C4 -65.8(10) . . . . ?
C4 C7 C5 C2 -68.9(12) . . . . ?
C4 C7 C6 C3 52.3(11) . . . . ?


_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 1.085
_oxdiff_exptl_absorpt_empirical_full_min 0.919
