# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 2107086'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta'
;Opole University
Poland
;
# Added during the CSD deposition process: Thursday 02 September 2021 09:18 AM
# end Validation Reply Form


_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_II                  
;
PROBLEM: Short Inter D...A Contact  N1       ..N1       .       0.79 Ang.
RESPONSE: The structure is disordered.
;
_vrf_PLAT770_II                  
;
PROBLEM: Suspect C-H Bond in CIF:  C2B      --H2AA      .       1.32 Ang.
RESPONSE: The structure is disordered.
;
_publcif_datablock.id            {dd525f8d-10c2-4fe8-a879-c0eea5994e0e}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3, (C3 H8 N)'
_chemical_formula_sum            'C3 H8 Cd Cl3 N'
_chemical_formula_weight         276.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   7.4277(5)
_cell_length_b                   16.1607(10)
_cell_length_c                   6.6625(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     799.75(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    220.0(1)
_cell_measurement_reflns_used    1812
_cell_measurement_theta_min      3.018
_cell_measurement_theta_max      25.989

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    3.638
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measurement_method       ω--scan
_diffrn_reflns_number            1812
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             445
_reflns_number_gt                426
_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       'CrysAlis CCD, Oxford Diffraction, 2007'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction, 2007'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction, 2007'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 2020.3.0 (Macrae et al., 2020)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+0.0652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         445
_refine_ls_number_parameters     40
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.0297(5) Uani 1 4 d S T P . .
Cl1 Cl 0.24184(14) 0.55604(6) 0.7500 0.0349(5) Uani 1 2 d S T P . .
Cl2 Cl 0.0000 0.37133(8) 0.7500 0.0389(5) Uani 1 4 d S T P . .
N1 N 0.5000 0.3860(7) 0.8090(15) 0.060(3) Uani 0.5 2 d S TU P . .
H1A H 0.4002 0.4164 0.8289 0.072 Uiso 0.25 1 d R U P . .
H1B H 0.5998 0.4164 0.8289 0.072 Uiso 0.25 1 d R U P . .
C2A C 0.5000 0.3103(12) 0.566(3) 0.062(5) Uani 0.5 2 d S TU P . .
H2AA H 0.6059 0.3030 0.4849 0.074 Uiso 0.25 1 d R U P . .
H2AB H 0.3941 0.3030 0.4849 0.074 Uiso 0.25 1 d R U P . .
C2B C 0.5000 0.3344(14) 0.625(2) 0.057(5) Uani 0.5 2 d S TU P . .
H2BC H 0.6067 0.3423 0.5456 0.068 Uiso 0.25 1 d R U P . .
H2BD H 0.3933 0.3423 0.5456 0.068 Uiso 0.25 1 d R U P . .
C3 C 0.529(6) 0.2594(7) 0.7500 0.071(9) Uani 0.5 2 d S TU P . .
H3A H 0.4428 0.2159 0.7297 0.086 Uiso 0.25 1 d R U P . .
H3B H 0.6500 0.2385 0.7500 0.086 Uiso 0.5 2 d R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0297(6) 0.0409(6) 0.0183(6) 0.00026(10) 0.000 0.000
Cl1 0.0330(7) 0.0439(7) 0.0279(7) 0.000 0.000 -0.0090(4)
Cl2 0.0596(10) 0.0280(7) 0.0291(7) 0.000 0.000 0.000
N1 0.088(7) 0.029(4) 0.063(8) 0.006(4) 0.000 0.000
C2A 0.106(11) 0.041(7) 0.038(11) -0.022(7) 0.000 0.000
C2B 0.073(7) 0.075(17) 0.022(10) 0.009(7) 0.000 0.000
C3 0.12(3) 0.035(4) 0.062(5) 0.000 0.000 0.023(10)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6117(8) 9_566 ?
Cd1 Cl1 2.6117(8) 3_556 ?
Cd1 Cl1 2.6117(8) . ?
Cd1 Cl1 2.6117(8) 11_565 ?
Cd1 Cl2 2.6641(10) 9_566 ?
Cd1 Cl2 2.6642(10) . ?
Cd1 Cd1 3.3312(3) 2_565 ?
Cd1 Cd1 3.3312(3) 2_564 ?
Cl1 Cd1 2.6117(8) 2_565 ?
Cl2 Cd1 2.6642(10) 2_565 ?
N1 N1 0.79(2) 10_557 ?
N1 C2B 0.94(2) 10_557 ?
N1 C2A 1.481(13) 10_557 ?
N1 C2B 1.48(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C2A C2B 0.554(14) . ?
C2A N1 1.481(13) 10_557 ?
C2A C3 1.49(3) 3_656 ?
C2A C3 1.49(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2BC 0.9556 . ?
C2A H2BD 0.9556 . ?
C2B N1 0.94(2) 10_557 ?
C2B C3 1.49(2) 3_656 ?
C2B C3 1.49(2) . ?
C2B C2B 1.67(3) 10_557 ?
C2B H2AA 1.3200 . ?
C2B H2AB 1.3200 . ?
C2B H2BC 0.9600 . ?
C2B H2BD 0.9600 . ?
C3 C3 0.43(10) 3_656 ?
C3 C2B 1.49(2) 10_557 ?
C3 C2A 1.49(3) 10_557 ?
C3 H3A 0.9600 . ?
C3 H3B 0.9586 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 93.09(4) 9_566 3_556 ?
Cl1 Cd1 Cl1 180.0 9_566 . ?
Cl1 Cd1 Cl1 86.91(4) 3_556 . ?
Cl1 Cd1 Cl1 86.91(4) 9_566 11_565 ?
Cl1 Cd1 Cl1 180.0 3_556 11_565 ?
Cl1 Cd1 Cl1 93.09(4) . 11_565 ?
Cl1 Cd1 Cl2 82.64(2) 9_566 9_566 ?
Cl1 Cd1 Cl2 97.36(2) 3_556 9_566 ?
Cl1 Cd1 Cl2 97.36(2) . 9_566 ?
Cl1 Cd1 Cl2 82.64(2) 11_565 9_566 ?
Cl1 Cd1 Cl2 97.36(2) 9_566 . ?
Cl1 Cd1 Cl2 82.64(2) 3_556 . ?
Cl1 Cd1 Cl2 82.64(2) . . ?
Cl1 Cd1 Cl2 97.36(2) 11_565 . ?
Cl2 Cd1 Cl2 180.0 9_566 . ?
Cl1 Cd1 Cd1 129.624(14) 9_566 2_565 ?
Cl1 Cd1 Cd1 50.376(14) 3_556 2_565 ?
Cl1 Cd1 Cd1 50.376(15) . 2_565 ?
Cl1 Cd1 Cd1 129.624(14) 11_565 2_565 ?
Cl2 Cd1 Cd1 128.697(18) 9_566 2_565 ?
Cl2 Cd1 Cd1 51.304(18) . 2_565 ?
Cl1 Cd1 Cd1 50.376(14) 9_566 2_564 ?
Cl1 Cd1 Cd1 129.624(14) 3_556 2_564 ?
Cl1 Cd1 Cd1 129.624(14) . 2_564 ?
Cl1 Cd1 Cd1 50.376(14) 11_565 2_564 ?
Cl2 Cd1 Cd1 51.303(18) 9_566 2_564 ?
Cl2 Cd1 Cd1 128.696(18) . 2_564 ?
Cd1 Cd1 Cd1 180.0 2_565 2_564 ?
Cd1 Cl1 Cd1 79.25(3) . 2_565 ?
Cd1 Cl2 Cd1 77.39(4) 2_565 . ?
N1 N1 C2B 117.9(10) 10_557 10_557 ?
N1 N1 C2A 124.3(11) 10_557 10_557 ?
C2B N1 C2A 6.4(16) 10_557 10_557 ?
N1 N1 C2B 34.2(8) 10_557 . ?
C2B N1 C2B 83.8(17) 10_557 . ?
C2A N1 C2B 90.2(9) 10_557 . ?
N1 N1 H1A 98.5 10_557 . ?
C2B N1 H1A 114.5 10_557 . ?
C2A N1 H1A 111.6 10_557 . ?
C2B N1 H1A 115.4 . . ?
N1 N1 H1B 98.5 10_557 . ?
C2B N1 H1B 114.5 10_557 . ?
C2A N1 H1B 111.6 10_557 . ?
C2B N1 H1B 115.4 . . ?
H1A N1 H1B 111.0 . . ?
C2B C2A N1 11(3) . 10_557 ?
C2B C2A C3 79(4) . 3_656 ?
N1 C2A C3 89.5(13) 10_557 3_656 ?
C2B C2A C3 79(4) . . ?
N1 C2A C3 89.5(13) 10_557 . ?
C3 C2A C3 17(4) 3_656 . ?
C2B C2A H2AA 118.9 . . ?
N1 C2A H2AA 114.6 10_557 . ?
C3 C2A H2AA 120.8 3_656 . ?
C3 C2A H2AA 105.9 . . ?
C2B C2A H2AB 118.9 . . ?
N1 C2A H2AB 114.6 10_557 . ?
C3 C2A H2AB 105.9 3_656 . ?
C3 C2A H2AB 120.8 . . ?
H2AA C2A H2AB 110.0 . . ?
C2B C2A H2BC 73.6 . . ?
N1 C2A H2BC 68.4 10_557 . ?
C3 C2A H2BC 122.2 3_656 . ?
C3 C2A H2BC 107.0 . . ?
H2AA C2A H2BC 46.2 . . ?
H2AB C2A H2BC 131.8 . . ?
C2B C2A H2BD 73.6 . . ?
N1 C2A H2BD 68.4 10_557 . ?
C3 C2A H2BD 107.0 3_656 . ?
C3 C2A H2BD 122.2 . . ?
H2AA C2A H2BD 131.8 . . ?
H2AB C2A H2BD 46.2 . . ?
H2BC C2A H2BD 112.0 . . ?
C2A C2B N1 163(5) . 10_557 ?
C2A C2B N1 169(5) . . ?
N1 C2B N1 27.9(8) 10_557 . ?
C2A C2B C3 80(4) . 3_656 ?
N1 C2B C3 117.2(15) 10_557 3_656 ?
N1 C2B C3 89.6(12) . 3_656 ?
C2A C2B C3 80(4) . . ?
N1 C2B C3 117.2(15) 10_557 . ?
N1 C2B C3 89.6(12) . . ?
C3 C2B C3 17(4) 3_656 . ?
C2A C2B C2B 135(4) . 10_557 ?
N1 C2B C2B 62.1(10) 10_557 10_557 ?
N1 C2B C2B 34.2(8) . 10_557 ?
C3 C2B C2B 55.9(9) 3_656 10_557 ?
C3 C2B C2B 55.9(9) . 10_557 ?
C2A C2B H2AA 39.5 . . ?
N1 C2B H2AA 132.0 10_557 . ?
N1 C2B H2AA 143.1 . . ?
C3 C2B H2AA 99.8 3_656 . ?
C3 C2B H2AA 89.8 . . ?
C2B C2B H2AA 134.9 10_557 . ?
C2A C2B H2AB 39.5 . . ?
N1 C2B H2AB 132.0 10_557 . ?
N1 C2B H2AB 143.1 . . ?
C3 C2B H2AB 89.8 3_656 . ?
C3 C2B H2AB 99.8 . . ?
C2B C2B H2AB 134.9 10_557 . ?
H2AA C2B H2AB 73.2 . . ?
C2A C2B H2BC 72.8 . . ?
N1 C2B H2BC 98.0 10_557 . ?
N1 C2B H2BC 112.3 . . ?
C3 C2B H2BC 122.4 3_656 . ?
C3 C2B H2BC 107.2 . . ?
C2B C2B H2BC 123.3 10_557 . ?
H2AA C2B H2BC 34.1 . . ?
H2AB C2B H2BC 99.0 . . ?
C2A C2B H2BD 72.8 . . ?
N1 C2B H2BD 98.0 10_557 . ?
N1 C2B H2BD 112.3 . . ?
C3 C2B H2BD 107.2 3_656 . ?
C3 C2B H2BD 122.4 . . ?
C2B C2B H2BD 123.3 10_557 . ?
H2AA C2B H2BD 99.0 . . ?
H2AB C2B H2BD 34.1 . . ?
H2BC C2B H2BD 111.2 . . ?
C3 C3 C2B 81.6(18) 3_656 10_557 ?
C3 C3 C2B 81.6(18) 3_656 . ?
C2B C3 C2B 68.3(17) 10_557 . ?
C3 C3 C2A 81.7(18) 3_656 10_557 ?
C2B C3 C2A 21.4(5) 10_557 10_557 ?
C2B C3 C2A 89.5(15) . 10_557 ?
C3 C3 C2A 81.7(18) 3_656 . ?
C2B C3 C2A 89.5(15) 10_557 . ?
C2B C3 C2A 21.4(5) . . ?
C2A C3 C2A 110.6(16) 10_557 . ?
C3 C3 H3A 48.1 3_656 . ?
C2B C3 H3A 125.3 10_557 . ?
C2B C3 H3A 114.8 . . ?
C2A C3 H3A 114.9 10_557 . ?
C2A C3 H3A 101.0 . . ?
C3 C3 H3B 159.5 3_656 . ?
C2B C3 H3B 115.0 10_557 . ?
C2B C3 H3B 115.0 . . ?
C2A C3 H3B 109.2 10_557 . ?
C2A C3 H3B 109.2 . . ?
H3A C3 H3B 111.6 . . ?

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
C3 C2A C2B N1 -171.5(19) 3_656 . . 10_557 ?
C3 C2A C2B N1 171.5(19) . . . 10_557 ?
N1 C2A C2B N1 180.00(8) 10_557 . . . ?
C3 C2A C2B N1 8.5(19) 3_656 . . . ?
C3 C2A C2B N1 -8.5(19) . . . . ?
N1 C2A C2B C3 171.5(19) 10_557 . . 3_656 ?
C3 C2A C2B C3 -17(4) . . . 3_656 ?
N1 C2A C2B C3 -171.5(19) 10_557 . . . ?
C3 C2A C2B C3 17(4) 3_656 . . . ?
N1 C2A C2B C2B 180.00(6) 10_557 . . 10_557 ?
C3 C2A C2B C2B 8.5(19) 3_656 . . 10_557 ?
C3 C2A C2B C2B -8.5(19) . . . 10_557 ?
N1 N1 C2B C2A 180.00(6) 10_557 . . . ?
C2B N1 C2B C2A 0.00(6) 10_557 . . . ?
C2A N1 C2B C2A 0.00(6) 10_557 . . . ?
C2B N1 C2B N1 180.000(17) 10_557 . . 10_557 ?
C2A N1 C2B N1 180.000(17) 10_557 . . 10_557 ?
N1 N1 C2B C3 -171.6(18) 10_557 . . 3_656 ?
C2B N1 C2B C3 8.4(18) 10_557 . . 3_656 ?
C2A N1 C2B C3 8.4(18) 10_557 . . 3_656 ?
N1 N1 C2B C3 171.6(18) 10_557 . . . ?
C2B N1 C2B C3 -8.4(18) 10_557 . . . ?
C2A N1 C2B C3 -8.4(18) 10_557 . . . ?
N1 N1 C2B C2B 180.000(8) 10_557 . . 10_557 ?
C2A N1 C2B C2B 0.000(7) 10_557 . . 10_557 ?
C2A C2B C3 C3 -88.5(7) . . . 3_656 ?
N1 C2B C3 C3 94.3(10) 10_557 . . 3_656 ?
N1 C2B C3 C3 89.94(18) . . . 3_656 ?
C2B C2B C3 C3 84.3(13) 10_557 . . 3_656 ?
C2A C2B C3 C2B -172.8(16) . . . 10_557 ?
N1 C2B C3 C2B 10(2) 10_557 . . 10_557 ?
N1 C2B C3 C2B 5.7(12) . . . 10_557 ?
C3 C2B C3 C2B -84.3(13) 3_656 . . 10_557 ?
C2A C2B C3 C2A -170(2) . . . 10_557 ?
N1 C2B C3 C2A 13(3) 10_557 . . 10_557 ?
N1 C2B C3 C2A 8.3(18) . . . 10_557 ?
C3 C2B C3 C2A -81.7(18) 3_656 . . 10_557 ?
C2B C2B C3 C2A 2.6(6) 10_557 . . 10_557 ?
N1 C2B C3 C2A -177.2(10) 10_557 . . . ?
N1 C2B C3 C2A 178.4(8) . . . . ?
C3 C2B C3 C2A 88.5(7) 3_656 . . . ?
C2B C2B C3 C2A 172.8(17) 10_557 . . . ?
C2B C2A C3 C3 88.3(7) . . . 3_656 ?
N1 C2A C3 C3 89.92(19) 10_557 . . 3_656 ?
C2B C2A C3 C2B 6.7(15) . . . 10_557 ?
N1 C2A C3 C2B 8.3(18) 10_557 . . 10_557 ?
C3 C2A C3 C2B -81.6(18) 3_656 . . 10_557 ?
N1 C2A C3 C2B 1.6(6) 10_557 . . . ?
C3 C2A C3 C2B -88.3(7) 3_656 . . . ?
C2B C2A C3 C2A 11(2) . . . 10_557 ?
N1 C2A C3 C2A 12(3) 10_557 . . 10_557 ?
C3 C2A C3 C2A -78(3) 3_656 . . 10_557 ?

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
N1 H1A Cl1 0.90 2.60 3.374(10) 144.9 .
N1 H1B Cl1 0.90 2.60 3.374(10) 144.9 3_656
C2A H2BC Cl1 0.96 2.80 3.57(2) 138.5 9_666
C2B H2BC Cl1 0.96 2.80 3.612(14) 142.7 9_666
C2A H2BD Cl1 0.96 2.80 3.57(2) 138.5 11_565
C2B H2BD Cl1 0.96 2.80 3.612(14) 142.7 11_565
C3 H3A Cl1 0.96 2.93 3.85(3) 162.0 7_546

_refine_diff_density_max         1.036
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.204

_shelx_res_file                  
;

    1_a.res created by SHELXL-2014/7


TITL 1_a.res in Cmcm
REM Old TITL 1 in Cmcm
REM SHELXT solution in Cmcm
REM R1 0.152,  Rweak 0.003,  Alpha 0.009,  Orientation as input
REM Formula found by SHELXT:  C3 Cl3 Cd
CELL  0.71073   7.4277  16.1607   6.6625   90.000   90.000   90.000
ZERR    4.000   0.0005   0.0010   0.0005    0.000    0.000    0.000
LATT  7
SYMM -X, -Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM X, -Y, -Z
SFAC C H N CL CD
UNIT 12 32 4 12 4
L.S. 10
BOND $H
LIST 6
ACTA
FMAP 2
PLAN 20
CONF
HTAB
HTAB N1 Cl1
EQIV $1 -x+1, y, -z+3/2
HTAB N1 Cl1_$1
EQIV $2 -x+1, -y+1, -z+1
HTAB C2A Cl1_$2
HTAB C2B Cl1_$2
EQIV $3 x, -y+1, z-1/2
HTAB C2A Cl1_$3
HTAB C2B Cl1_$3
EQIV $4 -x+1/2, y-1/2, -z+3/2
HTAB C3 Cl1_$4
OMIT     2  14   6
OMIT     4   8   6
OMIT     2   2   0
OMIT     8   2   2
OMIT     8   4   2
OMIT     1   3   1
OMIT     1  13   6
OMIT     6   0   6
OMIT     5   9   5
OMIT     2   8   2
OMIT     6   6   6
OMIT     0   0   8
OMIT     1   3   8
OMIT     8   6   2
OMIT     2  10   1
OMIT     9   3   2
OMIT     2  18   2
OMIT     9   1   2
OMIT     9   1   0

OMIT 0 52
SIMU 0.1 N1 > C3
DELU 0.1 N1 > C3
WGHT    0.083700    0.065200
EXTI    0.061032
FVAR       0.56738
CD1   5    0.000000    0.500000    0.500000    10.25000    0.02970    0.04094 =
         0.01835    0.00026    0.00000    0.00000
CL1   4    0.241839    0.556041    0.750000    10.50000    0.03304    0.04388 =
         0.02793    0.00000    0.00000   -0.00899
CL2   4    0.000000    0.371335    0.750000    10.25000    0.05961    0.02801 =
         0.02909    0.00000    0.00000    0.00000
N1    3    0.500000    0.385959    0.808968    10.25000    0.08774    0.02910 =
         0.06302    0.00619    0.00000    0.00000
AFIX   3
H1A   2    0.400160    0.416429    0.828910    10.25000   -1.20000
H1B   2    0.599840    0.416429    0.828910    10.25000   -1.20000
AFIX   0
C2A   1    0.500000    0.310274    0.565636    10.25000    0.10619    0.04133 =
         0.03751   -0.02218    0.00000    0.00000
AFIX   3
H2AA  2    0.605900    0.303035    0.484927    10.25000   -1.20000
H2AB  2    0.394100    0.303035    0.484927    10.25000   -1.20000
AFIX   0
C2B   1    0.500000    0.334385    0.624678    10.25000    0.07339    0.07467 =
         0.02175    0.00893    0.00000    0.00000
AFIX   3
H2BC  2    0.606660    0.342294    0.545605    10.25000   -1.20000
H2BD  2    0.393340    0.342294    0.545605    10.25000   -1.20000
AFIX   0
C3    1    0.529119    0.259365    0.750000    10.25000    0.11741    0.03525 =
         0.06153    0.00000    0.00000    0.02260
AFIX   3
H3A   2    0.442798    0.215948    0.729710    10.25000   -1.20000
H3B   2    0.649969    0.238548    0.750000    10.25000   -1.20000

AFIX   0
HKLF 4

REM  1_a.res in Cmcm
REM R1 =  0.0392 for     426 Fo > 4sig(Fo)  and  0.0397 for all     445 data
REM     40 parameters refined using     30 restraints

END

WGHT      0.0837      0.0652

REM Instructions for potential hydrogen bonds
HTAB N1 Cl1
HTAB N1 Cl1_$1
HTAB C2A Cl1_$2
HTAB C2A Cl1_$3
HTAB C2A Cl1_$2
HTAB C2B Cl1_$2
HTAB C2A Cl1_$3
HTAB C2B Cl1_$3
HTAB C3 Cl1_$4

REM Highest difference peak  1.036,  deepest hole -0.700,  1-sigma level  0.204
Q1    1   0.0719  0.4932  0.7500  10.50000  0.05    1.04
Q2    1   0.2009  0.4509  0.7500  10.50000  0.05    0.95
Q3    1   0.0000  0.5977  0.7500  10.25000  0.05    0.93
Q4    1   0.0000  0.4015  0.7500  10.25000  0.05    0.78
Q5    1  -0.1653  0.5720  0.5085  11.00000  0.05    0.62
Q6    1   0.5000  0.4782  0.9985  10.50000  0.05    0.61
Q7    1   0.0000  0.3877  1.0020  10.50000  0.05    0.59
Q8    1   0.1635  0.5808  0.7500  10.50000  0.05    0.59
Q9    1   0.1233  0.3888  0.9957  11.00000  0.05    0.55
Q10   1   0.5000  0.2212  0.4917  10.50000  0.05    0.51
Q11   1   0.3061  0.4492  1.0094  11.00000  0.05    0.51
Q12   1   0.6125  0.5000  1.0000  10.50000  0.05    0.49
Q13   1   0.3198  0.2114  0.5095  11.00000  0.05    0.42
Q14   1   0.3472  0.4255  0.7500  10.50000  0.05    0.41
Q15   1   0.7417  0.1760  0.7084  11.00000  0.05    0.40
Q16   1   0.5000  0.1704  0.7500  10.25000  0.05    0.38
Q17   1   0.0000  0.4468  0.8247  10.50000  0.05    0.28
Q18   1   0.7571  0.3201  0.7500  10.50000  0.05    0.28
Q19   1   0.2305  0.3275  0.4863  11.00000  0.05    0.28
Q20   1   0.3629  0.5621  0.7500  10.50000  0.05    0.25
;
_shelx_res_checksum              33815
####################################################################### 
# 
# 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_III
_database_code_depnum_ccdc_archive 'CCDC 2107087'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta'
;Opole University
Poland
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_publcif_datablock.id            {12fdb895-010b-4817-9f48-c7a66d7e93da}

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3 C3 H8  N'
_chemical_formula_sum            'C3 H8 Cd Cl3 N'
_chemical_formula_weight         276.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_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'

_cell_length_a                   7.4202(3)
_cell_length_b                   16.1485(5)
_cell_length_c                   6.6581(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     797.81(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    185.0(1)
_cell_measurement_reflns_used    4224
_cell_measurement_theta_min      3.021
_cell_measurement_theta_max      25.983

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    3.647
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      185.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measurement_method       ω--scan
_diffrn_reflns_number            4224
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         25.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             837
_reflns_number_gt                835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlis CCD, Oxford Diffraction, 2007'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction, 2007'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction, 2007'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 2020.3.0 (Macrae et al., 2020)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+1.1625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0175(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         837
_refine_ls_number_parameters     51
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.50294(4) 0.45095(18) 0.0221(3) Uani 1 2 d S T P . .
Cl1 Cl 0.24248(15) 0.55593(7) 0.7030(3) 0.0270(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0000 0.37133(10) 0.6961(4) 0.0310(5) Uani 1 2 d S T P . .
N1 N 0.5000 0.3851(7) 0.6317(17) 0.062(3) Uani 1 2 d S TU P . .
H1A H 0.4011 0.4156 0.6155 0.074 Uiso 0.5 1 calc R U P . .
H1B H 0.5989 0.4156 0.6155 0.074 Uiso 0.5 1 calc R U P . .
C2 C 0.5000 0.3104(7) 0.5182(16) 0.057(3) Uani 1 2 d S TU P . .
H2A H 0.5930 0.3078 0.4181 0.069 Uiso 0.5 1 d R U P . .
H2B H 0.3851 0.2981 0.4589 0.069 Uiso 0.5 1 d R U P . .
C3 C 0.537(2) 0.2606(8) 0.692(3) 0.053(4) Uani 0.5 1 d . U P . .
H3A H 0.6591 0.2413 0.6983 0.063 Uiso 0.5 1 d R U P . .
H3B H 0.4531 0.2159 0.7110 0.063 Uiso 0.5 1 d R U P . .
C2' C 0.5000 0.3338(8) 0.8228(18) 0.064(3) Uani 1 2 d S TU P . .
H2'A H 0.3857 0.3323 0.8903 0.077 Uiso 0.5 1 d R U P . .
H2'B H 0.5957 0.3475 0.9140 0.077 Uiso 0.5 1 d R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0230(4) 0.0312(4) 0.0120(4) -0.0003(2) 0.000 0.000
Cl1 0.0245(5) 0.0367(6) 0.0198(5) -0.0012(7) -0.0002(6) -0.0091(5)
Cl2 0.0518(10) 0.0211(8) 0.0200(7) -0.0002(8) 0.000 0.000
N1 0.085(6) 0.038(4) 0.064(6) -0.002(4) 0.000 0.000
C2 0.089(7) 0.043(5) 0.040(5) 0.001(4) 0.000 0.000
C3 0.078(10) 0.033(4) 0.047(5) -0.001(5) -0.004(7) 0.008(5)
C2' 0.075(6) 0.074(6) 0.044(5) -0.023(6) 0.000 0.000

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.605(2) 4 ?
Cd1 Cl1 2.605(2) . ?
Cd1 Cl1 2.620(2) 2_564 ?
Cd1 Cl1 2.620(2) 3_564 ?
Cd1 Cl2 2.646(2) 2_564 ?
Cd1 Cl2 2.680(2) . ?
Cd1 Cd1 3.33039(10) 2_564 ?
Cd1 Cd1 3.33041(10) 2_565 ?
Cl1 Cd1 2.620(2) 2_565 ?
Cl2 Cd1 2.646(2) 2_565 ?
N1 C2 1.424(15) . ?
N1 C2' 1.519(15) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C2 C3 1.44(2) . ?
C2 C3 1.44(2) 4_655 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C3 0.55(3) 4_655 ?
C3 C2' 1.494(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9601 . ?
C2' C3 1.494(18) 4_655 ?
C2' H2'A 0.9600 . ?
C2' H2'B 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
Cl1 Cd1 Cl1 87.38(8) 4 . ?
Cl1 Cd1 Cl1 92.91(4) 4 2_564 ?
Cl1 Cd1 Cl1 177.87(5) . 2_564 ?
Cl1 Cd1 Cl1 177.87(5) 4 3_564 ?
Cl1 Cd1 Cl1 92.91(4) . 3_564 ?
Cl1 Cd1 Cl1 86.72(9) 2_564 3_564 ?
Cl1 Cd1 Cl2 99.27(5) 4 2_564 ?
Cl1 Cd1 Cl2 99.27(5) . 2_564 ?
Cl1 Cd1 Cl2 82.77(7) 2_564 2_564 ?
Cl1 Cd1 Cl2 82.77(7) 3_564 2_564 ?
Cl1 Cd1 Cl2 82.43(7) 4 . ?
Cl1 Cd1 Cl2 82.43(7) . . ?
Cl1 Cd1 Cl2 95.51(5) 2_564 . ?
Cl1 Cd1 Cl2 95.51(5) 3_564 . ?
Cl2 Cd1 Cl2 177.63(11) 2_564 . ?
Cl1 Cd1 Cd1 130.79(5) 4 2_564 ?
Cl1 Cd1 Cd1 130.79(5) . 2_564 ?
Cl1 Cd1 Cd1 50.20(5) 2_564 2_564 ?
Cl1 Cd1 Cd1 50.20(5) 3_564 2_564 ?
Cl2 Cd1 Cd1 51.74(6) 2_564 2_564 ?
Cl2 Cd1 Cd1 125.89(7) . 2_564 ?
Cl1 Cd1 Cd1 50.61(5) 4 2_565 ?
Cl1 Cd1 Cd1 50.61(5) . 2_565 ?
Cl1 Cd1 Cd1 128.28(5) 2_564 2_565 ?
Cl1 Cd1 Cd1 128.28(5) 3_564 2_565 ?
Cl2 Cd1 Cd1 131.52(6) 2_564 2_565 ?
Cl2 Cd1 Cd1 50.85(6) . 2_565 ?
Cd1 Cd1 Cd1 176.74(4) 2_564 2_565 ?
Cd1 Cl1 Cd1 79.19(3) . 2_565 ?
Cd1 Cl2 Cd1 77.41(5) 2_565 . ?
C2 N1 C2' 89.0(8) . . ?
C2 N1 H1A 113.8 . . ?
C2' N1 H1A 113.8 . . ?
C2 N1 H1B 113.8 . . ?
C2' N1 H1B 113.8 . . ?
H1A N1 H1B 111.0 . . ?
N1 C2 C3 92.7(9) . . ?
N1 C2 C3 92.7(9) . 4_655 ?
C3 C2 C3 21.9(14) . 4_655 ?
N1 C2 H2A 113.9 . . ?
C3 C2 H2A 113.5 . . ?
C3 C2 H2A 132.2 4_655 . ?
N1 C2 H2B 113.2 . . ?
C3 C2 H2B 112.6 . . ?
C3 C2 H2B 92.7 4_655 . ?
H2A C2 H2B 110.1 . . ?
C3 C3 C2 79.0(7) 4_655 . ?
C3 C3 C2' 79.5(7) 4_655 . ?
C2 C3 C2' 89.5(10) . . ?
C3 C3 H3A 160.9 4_655 . ?
C2 C3 H3A 113.4 . . ?
C2' C3 H3A 113.7 . . ?
C3 C3 H3B 49.7 4_655 . ?
C2 C3 H3B 113.9 . . ?
C2' C3 H3B 113.5 . . ?
H3A C3 H3B 111.3 . . ?
C3 C2' C3 21.0(13) . 4_655 ?
C3 C2' N1 86.8(11) . . ?
C3 C2' N1 86.8(11) 4_655 . ?
C3 C2' H2'A 114.5 . . ?
C3 C2' H2'A 95.3 4_655 . ?
N1 C2' H2'A 114.0 . . ?
C3 C2' H2'B 114.6 . . ?
C3 C2' H2'B 133.4 4_655 . ?
N1 C2' H2'B 113.8 . . ?
H2'A C2' H2'B 111.3 . . ?

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
C2' N1 C2 C3 -11.0(7) . . . . ?
C2' N1 C2 C3 11.0(7) . . . 4_655 ?
N1 C2 C3 C3 90.52(19) . . . 4_655 ?
N1 C2 C3 C2' 11.2(7) . . . . ?
C3 C2 C3 C2' -79.4(7) 4_655 . . . ?
C2 C3 C2' C3 78.9(7) . . . 4_655 ?
C3 C3 C2' N1 -89.4(2) 4_655 . . . ?
C2 C3 C2' N1 -10.5(7) . . . . ?
C2 N1 C2' C3 10.5(7) . . . . ?
C2 N1 C2' C3 -10.5(7) . . . 4_655 ?

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
N1 H1A Cl1 0.89 2.62 3.389(9) 145.3 .
N1 H1B Cl1 0.89 2.62 3.389(9) 145.3 4_655
C2 H2A Cl1 0.96 2.90 3.566(10) 127.8 2_664
C3 H3B Cl1 0.96 2.96 3.901(14) 165.7 8_545
C2' H2'A Cl1 0.96 2.95 3.637(9) 129.2 3_565
C2' H2'B Cl1 0.96 2.75 3.637(9) 153.6 2_665

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.164

_shelx_res_file                  
;

    1_b.res created by SHELXL-2014/7


TITL 1_b.res in Cmc2(1)
REM Old TITL 1 in Cmc2(1)

REM SHELXT solution in Cmc2(1)
REM R1 0.103,  Rweak 0.011,  Alpha 0.003,  Orientation as input
REM Flack x =  0.347 ( 0.080 ) from Parsons' quotients
REM Formula found by SHELXT:  C3 Cl3 Cd

CELL  0.71073   7.4202  16.1485   6.6581   90.000   90.000   90.000
ZERR    4.000   0.0003   0.0005   0.0002    0.000    0.000    0.000
LATT -7
SYMM -X, -Y, 1/2+Z
SYMM X, -Y, 1/2+Z
SYMM -X, Y, Z
SFAC C H N CL CD
UNIT 12 32 4 12 4
ACTA
L.S. 20
BOND $H
LIST 6
CONF
BOND $H
HTAB N1 Cl1
EQIV $1 -x+1, y, z
HTAB N1 Cl1_$1
EQIV $2 -x+1, -y+1, z-1/2
HTAB C2 Cl1_$2
EQIV $3 -x+1/2, y-1/2, z
HTAB C3 Cl1_$3
EQIV $4 x, -y+1, z+1/2
HTAB C2' Cl1_$4
EQIV $5 -x+1, -y+1, z+1/2
HTAB C2' Cl1_$5
OMIT 0 52
FMAP 2
PLAN 20
TWIN
SIMU 0.01 N1 > C2'
DELU 0.01 N1 > C2'
WGHT    0.051500    1.162500
EXTI    0.017532
BASF   0.44425
FVAR       0.49272
CD1   5    0.000000    0.502936    0.450949    10.50000    0.02300    0.03119 =
         0.01199   -0.00026    0.00000    0.00000
CL1   4    0.242476    0.555925    0.702967    11.00000    0.02454    0.03666 =
         0.01984   -0.00124   -0.00023   -0.00913
CL2   4    0.000000    0.371331    0.696062    10.50000    0.05180    0.02114 =
         0.02000   -0.00017    0.00000    0.00000
N1    3    0.500000    0.385136    0.631748    10.50000    0.08481    0.03765 =
         0.06378   -0.00192    0.00000    0.00000
AFIX  23
H1A   2    0.401125    0.415605    0.615483    10.50000   -1.20000
H1B   2    0.598875    0.415605    0.615483    10.50000   -1.20000
AFIX   0
C2    1    0.500000    0.310388    0.518151    10.50000    0.08884    0.04288 =
         0.04026    0.00064    0.00000    0.00000
AFIX   3
H2A   2    0.592960    0.307788    0.418071    10.50000   -1.20000
H2B   2    0.385130    0.298118    0.458861    10.50000   -1.20000
AFIX   0
C3    1    0.536770    0.260559    0.691879    10.50000    0.07841    0.03322 =
         0.04683   -0.00090   -0.00398    0.00828
AFIX   3
H3A   2    0.659060    0.241329    0.698319    10.50000   -1.20000
H3B   2    0.453050    0.215919    0.711039    10.50000   -1.20000
AFIX   0
C2'   1    0.500000    0.333774    0.822813    10.50000    0.07478    0.07371 =
         0.04393   -0.02328    0.00000    0.00000
AFIX   3
H2'A  2    0.385740    0.332284    0.890343    10.50000   -1.20000
H2'B  2    0.595660    0.347524    0.913973    10.50000   -1.20000

AFIX   0
HKLF 4

REM  1_b.res in Cmc2(1)
REM R1 =  0.0283 for     835 Fo > 4sig(Fo)  and  0.0283 for all     837 data
REM     51 parameters refined using     31 restraints

END

WGHT      0.0524      0.6835

REM Highest difference peak  0.697,  deepest hole -0.551,  1-sigma level  0.164
Q1    1   0.1587  0.4283  0.7029  11.00000  0.05    0.70
Q2    1   0.1582  0.5737  0.7045  11.00000  0.05    0.69
Q3    1   0.2190  0.4948  0.7028  11.00000  0.05    0.66
Q4    1   0.1363  0.3725  0.9499  11.00000  0.05    0.55
Q5    1   0.1353  0.3750  0.4573  11.00000  0.05    0.54
Q6    1   0.5000  0.5217  0.4414  10.50000  0.05    0.46
Q7    1   0.5000  0.4708  0.4744  10.50000  0.05    0.40
Q8    1   0.5000  0.3838  0.7467  10.50000  0.05    0.38
Q9    1   0.5000  0.2266  0.3831  10.50000  0.05    0.37
Q10   1   0.7179  0.1857  0.6169  11.00000  0.05    0.36
Q11   1   0.2505  0.5664  0.7931  11.00000  0.05    0.35
Q12   1   0.3086  0.5451  0.5523  11.00000  0.05    0.35
Q13   1   0.5000  0.2027  0.8817  10.50000  0.05    0.35
Q14   1   0.2815  0.5558  0.5835  11.00000  0.05    0.34
Q15   1   0.3226  0.5357  0.8589  11.00000  0.05    0.34
Q16   1   0.3351  0.4653  0.5368  11.00000  0.05    0.34
Q17   1   0.2037  0.3045  0.9305  11.00000  0.05    0.34
Q18   1   0.0000  0.2860  0.5210  10.50000  0.05    0.33
Q19   1   0.2107  0.2982  0.4821  11.00000  0.05    0.33
Q20   1   0.5000  0.3212  0.2208  10.50000  0.05    0.33
;
_shelx_res_checksum              56977
####################################################################### 
# 
# 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_IV
_database_code_depnum_ccdc_archive 'CCDC 2107088'
loop_
_audit_author_name
_audit_author_address
'Bartosz Zarychta'
;Opole University
Poland
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_publcif_datablock.id            {b8702108-c90e-4a71-8195-faa57bb2b0d9}

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3 C3 H8  N'
_chemical_formula_sum            'C3 H8 Cd Cl3 N'
_chemical_formula_weight         276.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P b n m'
_space_group_name_Hall           '-P 2c 2ab'

_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+1/2, -y+1/2, -z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, y, -z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0355(3)
_cell_length_b                   14.8293(5)
_cell_length_c                   6.6254(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     789.49(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    4047
_cell_measurement_theta_min      2.883
_cell_measurement_theta_max      25.999

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    3.685
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.57 (release 26-01-2010 CrysAlis171 .NET)
(compiled Jan 26 2010,14:36:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measurement_method       ω--scan
_diffrn_reflns_number            4047
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             835
_reflns_number_gt                817
_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       'CrysAlis CCD, Oxford Diffraction, 2007'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction, 2007'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction, 2007'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 2020.3.0 (Macrae et al., 2020)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+1.4989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         835
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.0163(3) Uani 1 2 d S . P . .
Cl1 Cl 0.25123(13) 0.53687(7) 0.7500 0.0171(4) Uani 1 2 d S T P . .
Cl1' Cl 0.18581(13) 0.41193(7) 0.2500 0.0178(4) Uani 1 2 d S T P . .
Cl2 Cl -0.05305(14) 0.36410(7) 0.7500 0.0164(3) Uani 1 2 d S T P . .
N1 N 0.5567(6) 0.3898(3) 0.7500 0.0289(10) Uani 1 2 d S T P . .
H1A H 0.4992 0.4411 0.7500 0.035 Uiso 1 2 calc R U P . .
H1B H 0.6658 0.4004 0.7500 0.035 Uiso 1 2 calc R U P . .
C2 C 0.5013(4) 0.3233(3) 0.5926(7) 0.0285(9) Uani 1 1 d . . . . .
H2A H 0.5910 0.2867 0.5388 0.034 Uiso 1 1 calc R U . . .
H2B H 0.4363 0.3501 0.4847 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3972(7) 0.2755(4) 0.7500 0.0264(11) Uani 1 2 d S T P . .
H3A H 0.2808 0.2928 0.7500 0.032 Uiso 1 2 calc R U P . .
H3B H 0.4097 0.2104 0.7500 0.032 Uiso 1 2 calc R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0173(4) 0.0202(4) 0.0112(4) 0.00038(10) 0.00096(10) 0.00138(11)
Cl1 0.0162(6) 0.0188(6) 0.0161(6) 0.000 0.000 0.0005(4)
Cl1' 0.0185(6) 0.0210(6) 0.0138(6) 0.000 0.000 0.0060(4)
Cl2 0.0183(6) 0.0172(6) 0.0138(6) 0.000 0.000 -0.0004(4)
N1 0.020(2) 0.019(2) 0.047(3) 0.000 0.000 -0.0008(17)
C2 0.031(2) 0.032(2) 0.023(2) 0.0058(17) -0.0057(14) 0.0017(13)
C3 0.022(2) 0.019(2) 0.038(3) 0.000 0.000 -0.0006(19)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1' 2.5842(8) 5_566 ?
Cd1 Cl1' 2.5843(8) . ?
Cd1 Cl2 2.6432(8) 5_566 ?
Cd1 Cl2 2.6432(8) . ?
Cd1 Cl1 2.6679(8) . ?
Cd1 Cl1 2.6679(8) 5_566 ?
Cd1 Cd1 3.31270(10) 3_564 ?
Cd1 Cd1 3.31270(10) 3_565 ?
Cl1 Cd1 2.6679(8) 3_565 ?
Cl1' Cd1 2.5843(8) 3_564 ?
Cl2 Cd1 2.6432(8) 3_565 ?
N1 C2 1.503(6) . ?
N1 C2 1.503(6) 7_557 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C2 C3 1.513(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C2 1.513(6) 7_557 ?
C3 H3A 0.9700 . ?
C3 H3B 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
Cl1' Cd1 Cl1' 180.0 5_566 . ?
Cl1' Cd1 Cl2 96.29(3) 5_566 5_566 ?
Cl1' Cd1 Cl2 83.71(3) . 5_566 ?
Cl1' Cd1 Cl2 83.71(3) 5_566 . ?
Cl1' Cd1 Cl2 96.29(3) . . ?
Cl2 Cd1 Cl2 180.0 5_566 . ?
Cl1' Cd1 Cl1 86.31(3) 5_566 . ?
Cl1' Cd1 Cl1 93.69(3) . . ?
Cl2 Cd1 Cl1 96.36(3) 5_566 . ?
Cl2 Cd1 Cl1 83.64(3) . . ?
Cl1' Cd1 Cl1 93.69(3) 5_566 5_566 ?
Cl1' Cd1 Cl1 86.31(3) . 5_566 ?
Cl2 Cd1 Cl1 83.64(3) 5_566 5_566 ?
Cl2 Cd1 Cl1 96.36(3) . 5_566 ?
Cl1 Cd1 Cl1 180.0 . 5_566 ?
Cl1' Cd1 Cd1 129.862(15) 5_566 3_564 ?
Cl1' Cd1 Cd1 50.138(15) . 3_564 ?
Cl2 Cd1 Cd1 51.196(14) 5_566 3_564 ?
Cl2 Cd1 Cd1 128.803(14) . 3_564 ?
Cl1 Cd1 Cd1 128.378(14) . 3_564 ?
Cl1 Cd1 Cd1 51.622(14) 5_566 3_564 ?
Cl1' Cd1 Cd1 50.138(15) 5_566 3_565 ?
Cl1' Cd1 Cd1 129.862(15) . 3_565 ?
Cl2 Cd1 Cd1 128.804(14) 5_566 3_565 ?
Cl2 Cd1 Cd1 51.197(14) . 3_565 ?
Cl1 Cd1 Cd1 51.622(14) . 3_565 ?
Cl1 Cd1 Cd1 128.378(14) 5_566 3_565 ?
Cd1 Cd1 Cd1 180.0 3_564 3_565 ?
Cd1 Cl1 Cd1 76.76(3) . 3_565 ?
Cd1 Cl1' Cd1 79.72(3) 3_564 . ?
Cd1 Cl2 Cd1 77.61(3) 3_565 . ?
C2 N1 C2 87.9(4) . 7_557 ?
C2 N1 H1A 114.0 . . ?
C2 N1 H1A 114.0 7_557 . ?
C2 N1 H1B 114.0 . . ?
C2 N1 H1B 114.0 7_557 . ?
H1A N1 H1B 111.2 . . ?
N1 C2 C3 89.6(3) . . ?
N1 C2 H2A 113.7 . . ?
C3 C2 H2A 113.7 . . ?
N1 C2 H2B 113.7 . . ?
C3 C2 H2B 113.7 . . ?
H2A C2 H2B 111.0 . . ?
C2 C3 C2 87.1(4) 7_557 . ?
C2 C3 H3A 114.1 7_557 . ?
C2 C3 H3A 114.1 . . ?
C2 C3 H3B 114.1 7_557 . ?
C2 C3 H3B 114.1 . . ?
H3A C3 H3B 111.3 . . ?

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
C2 N1 C2 C3 18.1(4) 7_557 . . . ?
N1 C2 C3 C2 -18.0(4) . . . 7_557 ?

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
N1 H1B Cl2 0.89 2.32 3.159(5) 156.5 1_655
N1 H1A Cl1 0.89 2.45 3.283(5) 156.8 .
C2 H2B Cl1' 0.97 2.70 3.648(4) 164.4 .
C3 H3B Cl1 0.97 2.88 3.734(5) 147.4 6_655
C3 H3B Cl1' 0.97 2.87 3.620(5) 135.2 2_556
C3 H3A Cl2 0.97 2.88 3.849(6) 173.9 .

_refine_diff_density_max         1.061
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.222

_shelx_res_file                  
;

    pbnm.res created by SHELXL-2014/7


TITL Pbnm in Pbnm
CELL 0.71073   8.0355  14.8293   6.6254  90.000  90.000  90.000
ZERR    4.00   0.0003   0.0005   0.0002   0.000   0.000   0.000
LATT  1
SYMM 0.5+X, 0.5-Y, -Z
SYMM -X, -Y, 0.5+Z
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N CL CD
UNIT 12 32 4 12 4
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!

L.S. 10
CONF
BOND $H
HTAB
EQIV $1 x+1, y, z
HTAB N1 Cl2_$1
HTAB N1 Cl1
HTAB C2 Cl1'
EQIV $2 -x+1/2, y-1/2, z
HTAB C3 Cl1_$2
EQIV $3 x+1/2, -y+1/2, -z+1
HTAB C3 Cl1'_$3
HTAB C3 Cl2
OMIT    8   8   4
OMIT    1   4   6
OMIT   10   6   0
OMIT    2  11   2
OMIT    5   7   6
OMIT    0   4   0
OMIT    9   2   4
OMIT    2  13   6
OMIT     2  11   0
OMIT     4   8   6
OMIT     5  12   2
OMIT     1  12   2
OMIT     1  13   6
OMIT     2  15   4
OMIT -4 52
ACTA
FMAP 2
PLAN 20

WGHT    0.072000    1.498900
EXTI    0.021169
FVAR       0.14715
MOLE   1
CD1   5    0.000000    0.500000    0.500000    10.50000    0.01731    0.02023 =
         0.01125    0.00038    0.00096    0.00138
CL1   4    0.251226    0.536869    0.750000    10.50000    0.01620    0.01881 =
         0.01614    0.00000    0.00000    0.00053
CL1'  4    0.185809    0.411931    0.250000    10.50000    0.01852    0.02100 =
         0.01377    0.00000    0.00000    0.00596
CL2   4   -0.053054    0.364103    0.750000    10.50000    0.01834    0.01715 =
         0.01379    0.00000    0.00000   -0.00045
N1    3    0.556717    0.389829    0.750000    10.50000    0.02007    0.01935 =
         0.04720    0.00000    0.00000   -0.00080
AFIX  23
H1A   2    0.499169    0.441108    0.750002    10.50000   -1.20000
H1B   2    0.665758    0.400357    0.750000    10.50000   -1.20000
AFIX   0
C2    1    0.501296    0.323306    0.592626    11.00000    0.03067    0.03151 =
         0.02344    0.00579   -0.00566    0.00169
AFIX  23
H2A   2    0.590983    0.286726    0.538783    11.00000   -1.20000
H2B   2    0.436342    0.350075    0.484742    11.00000   -1.20000
AFIX   0
C3    1    0.397193    0.275488    0.750000    10.50000    0.02217    0.01880 =
         0.03822    0.00000    0.00000   -0.00057
AFIX  23
H3A   2    0.280793    0.292820    0.750002    10.50000   -1.20000
H3B   2    0.409684    0.210428    0.749998    10.50000   -1.20000
MOLE   2
AFIX   0
HKLF 4

REM  Pbnm in Pbnm
REM R1 =  0.0381 for     817 Fo > 4sig(Fo)  and  0.0384 for all     835 data
REM     47 parameters refined using      0 restraints

END

WGHT      0.0719      1.4966

REM Instructions for potential hydrogen bonds
HTAB N1 Cl1
HTAB N1 Cl2_$1
HTAB C2 Cl1'
HTAB C3 Cl2
HTAB C3 Cl1_$2
HTAB C3 Cl1'_$3

REM Highest difference peak  1.061,  deepest hole -0.873,  1-sigma level  0.222
Q1    1   0.1274  0.5980  0.7500  10.50000  0.05    1.06
Q2    1   0.0439  0.4753  0.7500  10.50000  0.05    1.01
Q3    1  -0.0018  0.3909  0.2500  10.50000  0.05    0.93
Q4    1  -0.1610  0.4327  0.7500  10.50000  0.05    0.91
Q5    1   0.2351  0.5089  0.2500  10.50000  0.05    0.88
Q6    1   0.1219  0.3831  0.7500  10.50000  0.05    0.87
Q7    1  -0.0629  0.4802  0.7500  10.50000  0.05    0.75
Q8    1   0.0162  0.3948  0.7500  10.50000  0.05    0.71
Q9    1   0.0364  0.4804  0.2500  10.50000  0.05    0.68
Q10   1   0.2665  0.5904  0.7500  10.50000  0.05    0.67
Q11   1   0.0081  0.4993  0.4269  11.00000  0.05    0.63
Q12   1   0.0132  0.3580  1.0002  11.00000  0.05    0.59
Q13   1   0.2707  0.4193  0.7500  10.50000  0.05    0.59
Q14   1   0.3215  0.1585  0.7500  10.50000  0.05    0.57
Q15   1  -0.0363  0.5264  0.4992  11.00000  0.05    0.55
Q16   1   0.1805  0.5316  0.5008  11.00000  0.05    0.53
Q17   1  -0.1116  0.5959  0.4987  11.00000  0.05    0.53
Q18   1   0.7160  0.4255  0.7500  10.50000  0.05    0.52
Q19   1   0.3029  0.5238  0.9961  11.00000  0.05    0.52
Q20   1   0.0320  0.5260  0.4987  11.00000  0.05    0.49
;
_shelx_res_checksum              72155

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
