# 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_116hxn1293k_0m
_database_code_depnum_ccdc_archive 'CCDC 2348074'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua'
;Nanjing Xiaozhuang University
China
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-11-15
_diffrn_source_power             0.07
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C7 H16 Cd Cl3 N'
_chemical_formula_moiety         'Cd Cl3, C7 H16 N'
_chemical_formula_weight         332.96
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   6.6055(7)
_cell_length_b                   7.4668(10)
_cell_length_c                   12.1960(16)
_cell_angle_alpha                103.927(5)
_cell_angle_beta                 90.111(4)
_cell_angle_gamma                95.743(4)
_cell_volume                     580.71(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293.00
_cell_measurement_reflns_used    2800
_cell_measurement_theta_min      3.100
_cell_measurement_theta_max      26.348
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0043
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.2205.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.863
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      293.00
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            5773
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             2010
_reflns_number_gt                1784
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2010
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.149(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'

_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_
_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 0.500000 0.000000 0.000000 0.0506(2) Uani 1 2 d S . P . .
Cd2 Cd 1.000000 0.000000 0.000000 0.0495(2) Uani 1 2 d S . P . .
Cl2 Cl 0.77442(12) 0.18892(11) -0.09680(6) 0.0517(3) Uani 1 1 d . . . . .
Cl3 Cl 0.71866(12) -0.28620(11) -0.06801(6) 0.0529(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75690(12) 0.09834(11) 0.17198(6) 0.0513(3) Uani 1 1 d . . . . .
N1 N 0.8287(5) 0.5298(4) 0.1429(2) 0.0624(8) Uani 1 1 d . . . . .
H1A H 0.755240 0.569767 0.094071 0.075 Uiso 1 1 calc R U . . .
H1B H 0.780924 0.414239 0.143288 0.075 Uiso 1 1 calc R U . . .
H1C H 0.958016 0.532286 0.122472 0.075 Uiso 1 1 calc R U . . .
C1 C 0.8149(5) 0.6539(5) 0.2595(3) 0.0534(8) Uani 1 1 d . . . . .
H1 H 0.856923 0.782034 0.256145 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5887(6) 0.7585(6) 0.4186(3) 0.0667(10) Uani 1 1 d . . . . .
H3A H 0.622478 0.888388 0.419792 0.080 Uiso 1 1 calc R U . . .
H3B H 0.450286 0.743485 0.443846 0.080 Uiso 1 1 calc R U . . .
C6 C 0.9618(6) 0.5990(5) 0.3369(3) 0.0558(8) Uani 1 1 d . . . . .
H6A H 1.099604 0.617620 0.311401 0.067 Uiso 1 1 calc R U . . .
H6B H 0.931369 0.468587 0.335432 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9450(6) 0.7163(5) 0.4575(3) 0.0571(8) Uani 1 1 d . . . . .
H5A H 1.034374 0.675121 0.507502 0.069 Uiso 1 1 calc R U . . .
H5B H 0.990449 0.844794 0.459695 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7314(6) 0.7043(5) 0.4998(3) 0.0576(9) Uani 1 1 d . . . . .
H4 H 0.690481 0.574830 0.500604 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6004(6) 0.6429(6) 0.2982(3) 0.0635(9) Uani 1 1 d . . . . .
H2A H 0.551385 0.514772 0.294668 0.076 Uiso 1 1 calc R U . . .
H2B H 0.514145 0.688162 0.248525 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7166(8) 0.8239(6) 0.6207(3) 0.0791(12) Uani 1 1 d . . . . .
H7A H 0.747408 0.952408 0.621063 0.119 Uiso 1 1 calc R U . . .
H7B H 0.811930 0.789680 0.669614 0.119 Uiso 1 1 calc R U . . .
H7C H 0.581154 0.804113 0.646918 0.119 Uiso 1 1 calc R U . . .


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 Cd2 3.3028(4) . ?
Cd1 Cd2 3.3028(4) 1_455 ?
Cd1 Cl2 2.6396(8) . ?
Cd1 Cl2 2.6396(8) 2_655 ?
Cd1 Cl3 2.6664(9) 2_655 ?
Cd1 Cl3 2.6664(9) . ?
Cd1 Cl1 2.6103(8) 2_655 ?
Cd1 Cl1 2.6103(8) . ?
Cd2 Cl2 2.6114(8) 2_755 ?
Cd2 Cl2 2.6114(8) . ?
Cd2 Cl3 2.6560(8) . ?
Cd2 Cl3 2.6560(8) 2_755 ?
Cd2 Cl1 2.6505(8) . ?
Cd2 Cl1 2.6505(8) 2_755 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.507(4) . ?
C1 H1 0.9800 . ?
C1 C6 1.504(5) . ?
C1 C2 1.495(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(5) . ?
C3 C2 1.520(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.531(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.505(5) . ?
C4 H4 0.9800 . ?
C4 C7 1.538(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd2 Cd1 Cd2 180.0 1_455 . ?
Cl2 Cd1 Cd2 50.647(18) . . ?
Cl2 Cd1 Cd2 129.354(18) 2_655 . ?
Cl2 Cd1 Cd2 50.646(18) 2_655 1_455 ?
Cl2 Cd1 Cd2 129.353(18) . 1_455 ?
Cl2 Cd1 Cl2 180.0 . 2_655 ?
Cl2 Cd1 Cl3 93.64(3) 2_655 . ?
Cl2 Cd1 Cl3 93.64(3) . 2_655 ?
Cl2 Cd1 Cl3 86.36(3) . . ?
Cl2 Cd1 Cl3 86.36(3) 2_655 2_655 ?
Cl3 Cd1 Cd2 128.497(17) 2_655 . ?
Cl3 Cd1 Cd2 128.497(17) . 1_455 ?
Cl3 Cd1 Cd2 51.503(17) . . ?
Cl3 Cd1 Cd2 51.503(17) 2_655 1_455 ?
Cl3 Cd1 Cl3 180.0 . 2_655 ?
Cl1 Cd1 Cd2 128.344(18) . 1_455 ?
Cl1 Cd1 Cd2 51.656(18) 2_655 1_455 ?
Cl1 Cd1 Cd2 51.656(18) . . ?
Cl1 Cd1 Cd2 128.344(18) 2_655 . ?
Cl1 Cd1 Cl2 96.30(3) . 2_655 ?
Cl1 Cd1 Cl2 83.70(3) . . ?
Cl1 Cd1 Cl2 96.30(3) 2_655 . ?
Cl1 Cd1 Cl2 83.70(3) 2_655 2_655 ?
Cl1 Cd1 Cl3 95.12(3) 2_655 . ?
Cl1 Cd1 Cl3 84.88(3) 2_655 2_655 ?
Cl1 Cd1 Cl3 95.12(3) . 2_655 ?
Cl1 Cd1 Cl3 84.88(3) . . ?
Cl1 Cd1 Cl1 180.0 . 2_655 ?
Cd1 Cd2 Cd1 180.0 1_655 . ?
Cl2 Cd2 Cd1 51.408(17) 2_755 1_655 ?
Cl2 Cd2 Cd1 128.592(17) 2_755 . ?
Cl2 Cd2 Cd1 128.593(17) . 1_655 ?
Cl2 Cd2 Cd1 51.407(17) . . ?
Cl2 Cd2 Cl2 180.0 2_755 . ?
Cl2 Cd2 Cl3 87.15(3) 2_755 2_755 ?
Cl2 Cd2 Cl3 92.85(3) 2_755 . ?
Cl2 Cd2 Cl3 87.15(3) . . ?
Cl2 Cd2 Cl3 92.85(3) . 2_755 ?
Cl2 Cd2 Cl1 96.53(3) . 2_755 ?
Cl2 Cd2 Cl1 83.47(3) . . ?
Cl2 Cd2 Cl1 96.53(3) 2_755 . ?
Cl2 Cd2 Cl1 83.47(3) 2_755 2_755 ?
Cl3 Cd2 Cd1 51.787(19) 2_755 1_655 ?
Cl3 Cd2 Cd1 128.213(19) . 1_655 ?
Cl3 Cd2 Cd1 128.213(19) 2_755 . ?
Cl3 Cd2 Cd1 51.787(19) . . ?
Cl3 Cd2 Cl3 180.0 . 2_755 ?
Cl1 Cd2 Cd1 50.572(17) 2_755 1_655 ?
Cl1 Cd2 Cd1 50.572(17) . . ?
Cl1 Cd2 Cd1 129.428(17) 2_755 . ?
Cl1 Cd2 Cd1 129.428(17) . 1_655 ?
Cl1 Cd2 Cl3 84.30(3) . . ?
Cl1 Cd2 Cl3 95.70(3) . 2_755 ?
Cl1 Cd2 Cl3 84.30(3) 2_755 2_755 ?
Cl1 Cd2 Cl3 95.70(3) 2_755 . ?
Cl1 Cd2 Cl1 180.0 . 2_755 ?
Cd2 Cl2 Cd1 77.95(2) . . ?
Cd2 Cl3 Cd1 76.71(2) . . ?
Cd1 Cl1 Cd2 77.77(2) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1 108.4 . . ?
C6 C1 N1 108.2(3) . . ?
C6 C1 H1 108.4 . . ?
C2 C1 N1 110.3(3) . . ?
C2 C1 H1 108.4 . . ?
C2 C1 C6 113.0(3) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C4 C3 C2 112.5(3) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C1 C6 C5 109.7(3) . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 C6 112.6(3) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C3 C4 H4 108.0 . . ?
C3 C4 C7 111.3(3) . . ?
C5 C4 C3 109.4(3) . . ?
C5 C4 H4 108.0 . . ?
C5 C4 C7 112.1(3) . . ?
C7 C4 H4 108.0 . . ?
C1 C2 C3 110.3(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 C5 -177.4(3) . . . . ?
N1 C1 C2 C3 176.4(3) . . . . ?
C1 C6 C5 C4 55.5(4) . . . . ?
C6 C1 C2 C3 55.2(4) . . . . ?
C6 C5 C4 C3 -55.7(4) . . . . ?
C6 C5 C4 C7 -179.6(3) . . . . ?
C4 C3 C2 C1 -55.2(4) . . . . ?
C2 C1 C6 C5 -55.0(4) . . . . ?
C2 C3 C4 C5 55.5(4) . . . . ?
C2 C3 C4 C7 179.8(4) . . . . ?

####################################################################### 
# 
# 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_116hxn1400k_0m
_database_code_depnum_ccdc_archive 'CCDC 2348076'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua'
;Nanjing Xiaozhuang University
China
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-11-15
_diffrn_source_power             0.07
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C7 H16 Cd Cl3 N'
_chemical_formula_moiety         'Cd Cl3, C7 H16 N'
_chemical_formula_weight         332.96
_chemical_melting_point          ?
_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'
_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                   12.2318(12)
_cell_length_b                   6.6515(6)
_cell_length_c                   15.0423(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.610(3)
_cell_angle_gamma                90
_cell_volume                     1189.47(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    400.00
_cell_measurement_reflns_used    3508
_cell_measurement_theta_min      3.365
_cell_measurement_theta_max      26.372
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0423
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.4539.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      400.00
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            8862
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_theta_min         3.365
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2424
_reflns_number_gt                1834
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0281P)²+0.5763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2424
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.99898(2) 0.54840(4) 0.75177(2) 0.05467(14) Uani 1 1 d . . . . .
Cl1 Cl 0.82926(9) 0.29802(14) 0.70273(7) 0.0570(3) Uani 1 1 d . . . . .
Cl3 Cl 0.90419(9) 0.80262(13) 0.84407(7) 0.0572(3) Uani 1 1 d . . . . .
Cl2 Cl 1.06817(9) 0.29684(14) 0.89136(7) 0.0590(3) Uani 1 1 d . . . . .
N1 N 0.8584(3) 0.3212(6) 0.4873(3) 0.0855(13) Uani 1 1 d . . . . .
H1A H 0.903353 0.225438 0.474789 0.103 Uiso 1 1 calc R U . . .
H1B H 0.855566 0.312898 0.545727 0.103 Uiso 1 1 calc R U . . .
H1C H 0.885039 0.441128 0.476684 0.103 Uiso 1 1 calc R U . . .
C3 C 0.5476(4) 0.4166(7) 0.3909(4) 0.0782(14) Uani 1 1 d . . . . .
H3A H 0.498335 0.511038 0.411429 0.094 Uiso 1 1 calc R U . . .
H3B H 0.545564 0.447436 0.327464 0.094 Uiso 1 1 calc R U . . .
C1 C 0.7417(4) 0.2944(7) 0.4272(3) 0.0750(14) Uani 1 1 d . . . . .
H1 H 0.747537 0.316175 0.364022 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7037(4) 0.0863(7) 0.4326(4) 0.0843(15) Uani 1 1 d . . . . .
H6A H 0.708806 0.051804 0.496111 0.101 Uiso 1 1 calc R U . . .
H6B H 0.752778 -0.003637 0.409294 0.101 Uiso 1 1 calc R U . . .
C2 C 0.6655(4) 0.4470(7) 0.4468(4) 0.0799(15) Uani 1 1 d . . . . .
H2A H 0.691908 0.578822 0.433771 0.096 Uiso 1 1 calc R U . . .
H2B H 0.665588 0.442359 0.511229 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5033(4) 0.2109(7) 0.3958(4) 0.0801(14) Uani 1 1 d . . . . .
H4 H 0.498322 0.191733 0.459372 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5842(5) 0.0572(7) 0.3786(4) 0.0894(17) Uani 1 1 d . . . . .
H5A H 0.583434 0.058402 0.313989 0.107 Uiso 1 1 calc R U . . .
H5B H 0.558662 -0.074328 0.392899 0.107 Uiso 1 1 calc R U . . .
C7 C 0.3840(5) 0.1838(9) 0.3372(5) 0.111(2) Uani 1 1 d . . . . .
H7A H 0.334087 0.274813 0.357670 0.166 Uiso 1 1 calc R U . . .
H7B H 0.359736 0.048023 0.342737 0.166 Uiso 1 1 calc R U . . .
H7C H 0.383060 0.211481 0.274417 0.166 Uiso 1 1 calc R U . . .


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 Cd1 3.3264(3) 2_756 ?
Cd1 Cd1 3.3264(3) 2_746 ?
Cd1 Cl1 2.6280(10) . ?
Cd1 Cl1 2.6386(11) 2_756 ?
Cd1 Cl3 2.6377(10) 2_746 ?
Cd1 Cl3 2.6247(10) . ?
Cd1 Cl2 2.6624(10) . ?
Cd1 Cl2 2.6848(10) 2_756 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.509(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.503(7) . ?
C3 C4 1.480(7) . ?
C1 H1 0.9800 . ?
C1 C6 1.469(7) . ?
C1 C2 1.455(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.508(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4 0.9800 . ?
C4 C5 1.488(7) . ?
C4 C7 1.528(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd1 Cd1 Cd1 177.800(19) 2_746 2_756 ?
Cl1 Cd1 Cd1 50.69(2) 2_756 2_756 ?
Cl1 Cd1 Cd1 50.97(2) . 2_746 ?
Cl1 Cd1 Cd1 129.61(3) . 2_756 ?
Cl1 Cd1 Cd1 128.67(3) 2_756 2_746 ?
Cl1 Cd1 Cl1 178.626(14) . 2_756 ?
Cl1 Cd1 Cl3 83.13(3) . 2_746 ?
Cl1 Cd1 Cl2 84.64(3) . . ?
Cl1 Cd1 Cl2 96.02(3) 2_756 . ?
Cl1 Cd1 Cl2 95.31(3) . 2_756 ?
Cl1 Cd1 Cl2 83.99(3) 2_756 2_756 ?
Cl3 Cd1 Cd1 127.22(2) 2_746 2_756 ?
Cl3 Cd1 Cd1 50.62(2) 2_746 2_746 ?
Cl3 Cd1 Cd1 131.18(3) . 2_746 ?
Cl3 Cd1 Cd1 50.97(2) . 2_756 ?
Cl3 Cd1 Cl1 97.97(3) . . ?
Cl3 Cd1 Cl1 83.18(3) . 2_756 ?
Cl3 Cd1 Cl1 95.70(3) 2_746 2_756 ?
Cl3 Cd1 Cl3 178.17(3) . 2_746 ?
Cl3 Cd1 Cl2 94.92(3) . . ?
Cl3 Cd1 Cl2 86.63(3) 2_746 . ?
Cl3 Cd1 Cl2 86.43(3) . 2_756 ?
Cl3 Cd1 Cl2 92.02(3) 2_746 2_756 ?
Cl2 Cd1 Cd1 127.20(2) 2_756 2_746 ?
Cl2 Cd1 Cd1 51.84(2) . 2_746 ?
Cl2 Cd1 Cd1 129.70(2) . 2_756 ?
Cl2 Cd1 Cd1 51.23(2) 2_756 2_756 ?
Cl2 Cd1 Cl2 178.64(2) . 2_756 ?
Cd1 Cl1 Cd1 78.33(3) . 2_746 ?
Cd1 Cl3 Cd1 78.41(3) . 2_756 ?
Cd1 Cl2 Cd1 76.93(3) . 2_746 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H3A C3 H3B 107.6 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C4 C3 C2 114.2(4) . . ?
N1 C1 H1 106.8 . . ?
C6 C1 N1 110.2(4) . . ?
C6 C1 H1 106.8 . . ?
C2 C1 N1 110.9(4) . . ?
C2 C1 H1 106.8 . . ?
C2 C1 C6 114.8(4) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C1 C6 C5 111.8(4) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 C3 111.7(4) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C3 C4 H4 106.1 . . ?
C3 C4 C5 111.1(4) . . ?
C3 C4 C7 113.0(5) . . ?
C5 C4 H4 106.1 . . ?
C5 C4 C7 113.8(5) . . ?
C7 C4 H4 106.1 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C4 C5 C6 114.7(4) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 C5 176.0(5) . . . . ?
N1 C1 C2 C3 -177.2(4) . . . . ?
C3 C4 C5 C6 48.5(7) . . . . ?
C1 C6 C5 C4 -48.4(7) . . . . ?
C6 C1 C2 C3 -51.4(7) . . . . ?
C2 C3 C4 C5 -49.9(7) . . . . ?
C2 C3 C4 C7 -179.1(5) . . . . ?
C2 C1 C6 C5 49.9(7) . . . . ?
C4 C3 C2 C1 51.5(7) . . . . ?
C7 C4 C5 C6 177.4(5) . . . . ?

####################################################################### 
# 
# 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_116hxn1388k_0m
_database_code_depnum_ccdc_archive 'CCDC 2348075'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua'
;Nanjing Xiaozhuang University
China
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-11-15
_diffrn_source_power             0.07
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C6(H6A,H6B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C7 H16 Cd Cl3 N'
_chemical_formula_moiety         'Cd Cl3, C7 H16 N'
_chemical_formula_weight         332.96
_chemical_melting_point          ?
_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'
_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                   12.229(2)
_cell_length_b                   6.6525(11)
_cell_length_c                   15.025(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.592(6)
_cell_angle_gamma                90
_cell_volume                     1188.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    388.00
_cell_measurement_reflns_used    4328
_cell_measurement_theta_min      3.365
_cell_measurement_theta_max      26.386
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0449
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.4818.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      388.00
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  Bruck
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            9487
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_theta_min         3.365
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2081
_reflns_number_gt                1682
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0307P)²+0.5386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2081
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.99900(2) 0.45033(4) 0.25179(2) 0.05155(14) Uani 1 1 d . . . . .
Cl1 Cl 0.82901(8) 0.70071(13) 0.20257(7) 0.0539(3) Uani 1 1 d . . . . .
Cl3 Cl 1.06773(9) 0.70197(13) 0.39133(6) 0.0556(3) Uani 1 1 d . . . . .
Cl2 Cl 0.90389(9) 0.19619(12) 0.34414(7) 0.0538(3) Uani 1 1 d . . . . .
N1 N 0.8585(3) 0.8234(6) 0.4877(3) 0.0793(12) Uani 1 1 d . . . . .
H1A H 0.905202 0.734173 0.472506 0.095 Uiso 1 1 calc R U . . .
H1B H 0.856219 0.805653 0.545920 0.095 Uiso 1 1 calc R U . . .
H1C H 0.882527 0.947114 0.480239 0.095 Uiso 1 1 calc R U . . .
C5 C 0.5469(4) 0.9160(7) 0.3907(3) 0.0726(12) Uani 1 1 d . . . . .
H5A H 0.497176 1.010879 0.410474 0.087 Uiso 1 1 calc R U . . .
H5B H 0.545349 0.945159 0.327155 0.087 Uiso 1 1 calc R U . . .
C1 C 0.7423(4) 0.7949(7) 0.4272(3) 0.0671(12) Uani 1 1 d . . . . .
H1 H 0.747945 0.816665 0.363964 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7039(4) 0.5856(7) 0.4333(4) 0.0762(13) Uani 1 1 d . . . . .
H2A H 0.707802 0.552392 0.496813 0.091 Uiso 1 1 calc R U . . .
H2B H 0.753391 0.494796 0.410865 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6654(4) 0.9479(6) 0.4475(3) 0.0719(13) Uani 1 1 d . . . . .
H6A H 0.691463 1.080201 0.434838 0.086 Uiso 1 1 calc R U . . .
H6B H 0.665258 0.942265 0.512005 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5841(4) 0.5575(7) 0.3776(4) 0.0836(15) Uani 1 1 d . . . . .
H3A H 0.583960 0.562950 0.313075 0.100 Uiso 1 1 calc R U . . .
H3B H 0.558301 0.424928 0.390105 0.100 Uiso 1 1 calc R U . . .
C4 C 0.5030(4) 0.7103(7) 0.3967(4) 0.0753(13) Uani 1 1 d . . . . .
H4 H 0.498515 0.690496 0.460331 0.090 Uiso 1 1 calc R U . . .
C7 C 0.3835(4) 0.6826(8) 0.3372(4) 0.1032(19) Uani 1 1 d . . . . .
H7A H 0.332902 0.770604 0.358479 0.155 Uiso 1 1 calc R U . . .
H7B H 0.360246 0.545740 0.341217 0.155 Uiso 1 1 calc R U . . .
H7C H 0.382686 0.714070 0.274683 0.155 Uiso 1 1 calc R U . . .


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 Cd1 3.3269(6) 2_755 ?
Cd1 Cd1 3.3268(5) 2_745 ?
Cd1 Cl1 2.6409(10) 2_745 ?
Cd1 Cl1 2.6306(10) . ?
Cd1 Cl3 2.6823(10) 2_745 ?
Cd1 Cl3 2.6603(10) . ?
Cd1 Cl2 2.6396(10) 2_755 ?
Cd1 Cl2 2.6258(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.507(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.514(6) . ?
C5 C4 1.480(6) . ?
C1 H1 0.9800 . ?
C1 C2 1.479(6) . ?
C1 C6 1.466(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.518(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.494(7) . ?
C4 H4 0.9800 . ?
C4 C7 1.534(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd1 Cd1 Cd1 177.796(18) 2_745 2_755 ?
Cl1 Cd1 Cd1 128.64(2) 2_745 2_755 ?
Cl1 Cd1 Cd1 129.56(2) . 2_745 ?
Cl1 Cd1 Cd1 51.01(2) . 2_755 ?
Cl1 Cd1 Cd1 50.73(2) 2_745 2_745 ?
Cl1 Cd1 Cl1 178.621(13) . 2_745 ?
Cl1 Cd1 Cl3 96.09(3) 2_745 . ?
Cl1 Cd1 Cl3 83.95(3) 2_745 2_745 ?
Cl1 Cd1 Cl3 95.35(3) . 2_745 ?
Cl1 Cd1 Cl3 84.58(3) . . ?
Cl1 Cd1 Cl2 83.19(3) . 2_755 ?
Cl3 Cd1 Cd1 51.78(2) . 2_755 ?
Cl3 Cd1 Cd1 129.77(2) . 2_745 ?
Cl3 Cd1 Cd1 51.19(2) 2_745 2_745 ?
Cl3 Cd1 Cd1 127.22(2) 2_745 2_755 ?
Cl3 Cd1 Cl3 178.63(2) . 2_745 ?
Cl2 Cd1 Cd1 51.00(2) . 2_745 ?
Cl2 Cd1 Cd1 50.63(2) 2_755 2_755 ?
Cl2 Cd1 Cd1 127.21(2) 2_755 2_745 ?
Cl2 Cd1 Cd1 131.16(2) . 2_755 ?
Cl2 Cd1 Cl1 95.65(3) 2_755 2_745 ?
Cl2 Cd1 Cl1 97.89(3) . . ?
Cl2 Cd1 Cl1 83.25(3) . 2_745 ?
Cl2 Cd1 Cl3 94.92(3) . . ?
Cl2 Cd1 Cl3 86.62(3) 2_755 . ?
Cl2 Cd1 Cl3 92.01(3) 2_755 2_745 ?
Cl2 Cd1 Cl3 86.44(3) . 2_745 ?
Cl2 Cd1 Cl2 178.19(3) . 2_755 ?
Cd1 Cl1 Cd1 78.26(3) . 2_755 ?
Cd1 Cl3 Cd1 77.03(3) . 2_755 ?
Cd1 Cl2 Cd1 78.37(3) . 2_745 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C4 C5 C6 114.1(4) . . ?
N1 C1 H1 107.1 . . ?
C2 C1 N1 110.4(4) . . ?
C2 C1 H1 107.1 . . ?
C6 C1 N1 110.3(4) . . ?
C6 C1 H1 107.1 . . ?
C6 C1 C2 114.4(4) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.2(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 C5 111.2(4) . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.1(4) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C5 C4 C3 110.6(4) . . ?
C5 C4 H4 106.7 . . ?
C5 C4 C7 112.6(4) . . ?
C3 C4 H4 106.7 . . ?
C3 C4 C7 113.0(4) . . ?
C7 C4 H4 106.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 176.4(4) . . . . ?
N1 C1 C6 C5 -177.3(4) . . . . ?
C1 C2 C3 C4 -50.5(6) . . . . ?
C2 C1 C6 C5 -52.1(6) . . . . ?
C2 C3 C4 C5 50.8(6) . . . . ?
C2 C3 C4 C7 178.1(5) . . . . ?
C6 C5 C4 C3 -51.7(6) . . . . ?
C6 C5 C4 C7 -179.2(5) . . . . ?
C6 C1 C2 C3 51.2(6) . . . . ?
C4 C5 C6 C1 52.6(6) . . . . ?

####################################################################### 
# 
# 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_116hxn1448k_0m
_database_code_depnum_ccdc_archive 'CCDC 2348077'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua'
;Nanjing Xiaozhuang University
China
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-11-15
_diffrn_source_power             0.08
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6 = C5-C4 = C6-C1 = C1-C2 = C2-C3 = C3-C4
 1.54 with sigma of 0.02
 N1-C1
 1.51 with sigma of 0.001
 C7-C4
 1.528 with sigma of 0.001
 C5-C1 = C5-C3 = C6-C2 = C1-C3 = C2-C4
 2.54 with sigma of 0.04
 N1-C6
 2.442 with sigma of 0.001
 N1-C2
 2.442 with sigma of 0.001
 C3-C7
 2.51 with sigma of 0.01
 C7-C5
 2.51 with sigma of 0.01
 C5-C6 \\sim C6-C1 \\sim C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5
 with sigma of 0.02
 C5-C3 \\sim C1-C3 \\sim C6-C4 \\sim C6-C2 \\sim C2-C4 \\sim C5-C1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C7 \\sim C2 \\sim C1 \\sim C3 \\sim N1 \\sim C6 \\sim C4 \\sim C5: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C5, C6, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C2, C1, C3, N1, C6, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C7(0.25) H7A(0.25) H7C(0.25) H7B(0.25) N1(0.25) H1C(0.25)
 H1A(0.25) H1B(0.25) C5(0.25) H5A(0.25) H5B(0.25) C6(0.25) H6A(0.25) H6B(0.25)
 C1(0.25) H1(0.25) C2(0.25) H2B(0.25) H2A(0.25) C3(0.25) H3A(0.25) H3B(0.25)
 C4(0.25) H4(0.25)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C2(H2B,H2A), C3(H3A,H3B)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7C,H7B), N1(H1C,H1A,H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C7 H16 Cd Cl3 N'
_chemical_formula_moiety         'Cd Cl3, C7 H16 N'
_chemical_formula_weight         332.96
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
_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, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   7.5694(14)
_cell_length_b                   24.091(4)
_cell_length_c                   6.6715(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1216.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    448.00
_cell_measurement_reflns_used    4270
_cell_measurement_theta_min      3.054
_cell_measurement_theta_max      27.427
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.4049
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.5431.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.869
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      448.00
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.6
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            11619
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             810
_reflns_number_gt                671
_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       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0569P)²+0.2320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         810
_refine_ls_number_parameters     89
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.500000 0.500000 0.500000 0.0869(2) Uani 1 4 d S T P . .
Cl2 Cl 0.74030(11) 0.54122(4) 0.750000 0.0889(3) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.58402(5) 0.250000 0.0894(4) Uani 1 4 d S T P . .
C7 C -0.0318(15) 0.8052(2) 0.3019(14) 0.0990(16) Uani 0.25 1 d D U P A -1
H7A H 0.059713 0.829444 0.349501 0.149 Uiso 0.25 1 calc R U P A -1
H7C H -0.127879 0.805035 0.395830 0.149 Uiso 0.25 1 calc R U P A -1
H7B H -0.073220 0.818028 0.174090 0.149 Uiso 0.25 1 calc R U P A -1
N1 N 0.0338(14) 0.56925(18) 0.1658(9) 0.0960(16) Uani 0.25 1 d D U P A -1
H1C H 0.032354 0.560895 0.035887 0.115 Uiso 0.25 1 calc R U P A -1
H1A H -0.035594 0.545767 0.232176 0.115 Uiso 0.25 1 calc R U P A -1
H1B H 0.143761 0.566574 0.212123 0.115 Uiso 0.25 1 calc R U P A -1
C5 C -0.0402(18) 0.7073(3) 0.4346(16) 0.0963(14) Uani 0.25 1 d D U P A -1
H5A H -0.167909 0.709374 0.425214 0.116 Uiso 0.25 1 calc R U P A -1
H5B H -0.006330 0.719246 0.568039 0.116 Uiso 0.25 1 calc R U P A -1
C6 C 0.019(3) 0.6463(3) 0.4030(11) 0.0957(14) Uani 0.25 1 d D U P A -1
H6A H 0.146283 0.643523 0.419207 0.115 Uiso 0.25 1 calc R U P A -1
H6B H -0.036432 0.622634 0.502026 0.115 Uiso 0.25 1 calc R U P A -1
C1 C -0.0324(13) 0.6278(2) 0.1951(10) 0.0952(13) Uani 0.25 1 d D U P A -1
H1 H -0.161200 0.628892 0.180358 0.114 Uiso 0.25 1 calc R U P A -1
C2 C 0.0516(17) 0.6648(2) 0.0454(15) 0.0951(13) Uani 0.25 1 d D U P A -1
H2B H 0.016873 0.652795 -0.087663 0.114 Uiso 0.25 1 calc R U P A -1
H2A H 0.178790 0.660917 0.055432 0.114 Uiso 0.25 1 calc R U P A -1
C3 C 0.005(5) 0.7251(3) 0.0691(14) 0.0957(13) Uani 0.25 1 d D U P A -1
H3A H -0.119671 0.730115 0.038876 0.115 Uiso 0.25 1 calc R U P A -1
H3B H 0.072145 0.746825 -0.026309 0.115 Uiso 0.25 1 calc R U P A -1
C4 C 0.0416(10) 0.7464(2) 0.2803(13) 0.0964(13) Uani 0.25 1 d D U P A -1
H4 H 0.169702 0.747443 0.301169 0.116 Uiso 0.25 1 calc R U P A -1


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 Cd1 3.3358(6) 2_665 ?
Cd1 Cd1 3.3358(6) 2_664 ?
Cd1 Cl2 2.6602(7) . ?
Cd1 Cl2 2.6602(7) 3_656 ?
Cd1 Cl2 2.6602(7) 9_666 ?
Cd1 Cl2 2.6602(7) 11_565 ?
Cd1 Cl1 2.6229(10) 9_666 ?
Cd1 Cl1 2.6228(10) . ?
C7 H7A 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7B 0.9600 . ?
C7 C4 1.5287(11) . ?
N1 H1C 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.5097(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.550(9) . ?
C5 C4 1.526(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.508(9) . ?
C1 H1 0.9800 . ?
C1 C2 1.482(9) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 C3 1.503(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.525(10) . ?
C4 H4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd1 Cd1 Cd1 180.0 2_664 2_665 ?
Cl2 Cd1 Cd1 128.827(13) 9_666 2_665 ?
Cl2 Cd1 Cd1 51.173(12) 9_666 2_664 ?
Cl2 Cd1 Cd1 51.173(13) 11_565 2_664 ?
Cl2 Cd1 Cd1 128.827(13) 11_565 2_665 ?
Cl2 Cd1 Cd1 51.173(13) 3_656 2_665 ?
Cl2 Cd1 Cd1 128.827(13) 3_656 2_664 ?
Cl2 Cd1 Cd1 51.172(13) . 2_665 ?
Cl2 Cd1 Cd1 128.828(13) . 2_664 ?
Cl2 Cd1 Cl2 86.28(3) 9_666 11_565 ?
Cl2 Cd1 Cl2 180.0 . 9_666 ?
Cl2 Cd1 Cl2 93.72(3) . 11_565 ?
Cl2 Cd1 Cl2 86.28(3) . 3_656 ?
Cl2 Cd1 Cl2 93.72(3) 9_666 3_656 ?
Cl2 Cd1 Cl2 180.0 11_565 3_656 ?
Cl1 Cd1 Cd1 129.488(19) . 2_665 ?
Cl1 Cd1 Cd1 129.487(19) 9_666 2_664 ?
Cl1 Cd1 Cd1 50.513(19) . 2_664 ?
Cl1 Cd1 Cd1 50.513(19) 9_666 2_665 ?
Cl1 Cd1 Cl2 96.35(2) . . ?
Cl1 Cd1 Cl2 83.65(2) . 9_666 ?
Cl1 Cd1 Cl2 83.65(2) . 11_565 ?
Cl1 Cd1 Cl2 83.65(2) 9_666 . ?
Cl1 Cd1 Cl2 96.35(2) 9_666 9_666 ?
Cl1 Cd1 Cl2 83.65(2) 9_666 3_656 ?
Cl1 Cd1 Cl2 96.35(2) . 3_656 ?
Cl1 Cd1 Cl2 96.35(2) 9_666 11_565 ?
Cl1 Cd1 Cl1 180.0 . 9_666 ?
Cd1 Cl2 Cd1 77.65(3) . 2_665 ?
Cd1 Cl1 Cd1 78.98(4) 2_664 . ?
H7A C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7C 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H1C N1 H1A 109.5 . . ?
H1C N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 112.0(8) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C1 C6 C5 109.3(8) . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
N1 C1 H1 110.0 . . ?
C6 C1 N1 108.0(5) . . ?
C6 C1 H1 110.0 . . ?
C2 C1 N1 109.4(5) . . ?
C2 C1 C6 109.3(8) . . ?
C2 C1 H1 110.0 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 C3 114.1(11) . . ?
H2B C2 H2A 107.6 . . ?
C3 C2 H2B 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.3(11) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C7 C4 H4 108.8 . . ?
C5 C4 C7 111.1(6) . . ?
C5 C4 H4 108.8 . . ?
C3 C4 C7 109.4(7) . . ?
C3 C4 C5 110.0(10) . . ?
C3 C4 H4 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -176.1(15) . . . . ?
C5 C6 C1 N1 177.7(10) . . . . ?
C5 C6 C1 C2 58.7(14) . . . . ?
C6 C5 C4 C7 174.8(10) . . . . ?
C6 C5 C4 C3 53.5(18) . . . . ?
C6 C1 C2 C3 -58.0(17) . . . . ?
C1 C2 C3 C4 54(3) . . . . ?
C2 C3 C4 C7 -172.4(18) . . . . ?
C2 C3 C4 C5 -50(3) . . . . ?
C4 C5 C6 C1 -58.6(17) . . . . ?

