# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2214383'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Ni, C4 H8 N'
_chemical_formula_sum            'C4 H8 Cl3 N Ni'
_chemical_formula_weight         235.17

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'
Ni Ni 0.3393 1.1124 '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                   7.1992(17)
_cell_length_b                   17.607(5)
_cell_length_c                   6.1770(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     783.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1184
_cell_measurement_theta_min      3.0560
_cell_measurement_theta_max      27.5087

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.410
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2811
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.030
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.872
_reflns_number_total             823
_reflns_number_gt                733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.598
_reflns_Friedel_fraction_max     0.703
_reflns_Friedel_fraction_full    0.735

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.11(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         823
_refine_ls_number_parameters     52
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.00063(6) 0.38540(19) 0.01773(9) Uani 1 2 d S T P . .
Cl2 Cl 0.0000 0.10843(4) 0.6398(3) 0.0286(2) Uani 1 2 d S T P . .
Cl1 Cl 0.22616(7) 0.04904(3) 0.13076(17) 0.02701(14) Uani 1 1 d . . . . .
N1 N 0.5000 0.12211(19) 0.7559(5) 0.0362(12) Uani 1 2 d S T P . .
H1A H 0.6002 0.0950 0.7897 0.043 Uiso 0.5 1 calc R U P . .
H1B H 0.3998 0.0950 0.7897 0.043 Uiso 0.5 1 calc R U P . .
C4 C 0.5000 0.1394(3) 0.5216(7) 0.0572(18) Uani 1 2 d S T P . .
H4A H 0.6098 0.1192 0.4511 0.069 Uiso 0.5 1 calc R U P . .
H4B H 0.3902 0.1192 0.4511 0.069 Uiso 0.5 1 calc R U P . .
C2 C 0.5000 0.2520(2) 0.7084(7) 0.0436(16) Uani 1 2 d S T P . .
H2 H 0.5000 0.3041 0.7326 0.052 Uiso 1 2 calc R U P . .
C3 C 0.5000 0.2216(2) 0.5201(7) 0.0475(16) Uani 1 2 d S T P . .
H3 H 0.5000 0.2500 0.3931 0.057 Uiso 1 2 calc R U P . .
C1 C 0.5000 0.1952(3) 0.8807(7) 0.0515(17) Uani 1 2 d S T P . .
H1C H 0.3902 0.1996 0.9708 0.062 Uiso 0.5 1 calc R U P . .
H1D H 0.6098 0.1996 0.9708 0.062 Uiso 0.5 1 calc R U P . .


_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
Ni1 Cl1 2.3902(12) 3 ?
Ni1 Cl1 2.3902(12) 2 ?
Ni1 Cl1 2.4190(12) . ?
Ni1 Cl1 2.4190(12) 4 ?
Ni1 Cl2 2.4471(19) 2_554 ?
Ni1 Cl2 2.4640(19) . ?
Cl2 Ni1 2.4472(19) 2 ?
Cl1 Ni1 2.3902(12) 2_554 ?
N1 C4 1.479(5) . ?
N1 C1 1.500(6) . ?
C4 C3 1.448(6) . ?
C2 C3 1.280(6) . ?
C2 C1 1.461(6) . ?

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 Ni1 Cl1 85.87(5) 3 2 ?
Cl1 Ni1 Cl1 94.75(3) 3 . ?
Cl1 Ni1 Cl1 178.71(6) 2 . ?
Cl1 Ni1 Cl1 178.71(6) 3 4 ?
Cl1 Ni1 Cl1 94.75(3) 2 4 ?
Cl1 Ni1 Cl1 84.61(5) . 4 ?
Cl1 Ni1 Cl2 96.08(5) 3 2_554 ?
Cl1 Ni1 Cl2 96.08(5) 2 2_554 ?
Cl1 Ni1 Cl2 82.73(5) . 2_554 ?
Cl1 Ni1 Cl2 82.73(5) 4 2_554 ?
Cl1 Ni1 Cl2 82.96(5) 3 . ?
Cl1 Ni1 Cl2 82.96(5) 2 . ?
Cl1 Ni1 Cl2 98.24(5) . . ?
Cl1 Ni1 Cl2 98.24(5) 4 . ?
Cl2 Ni1 Cl2 178.69(9) 2_554 . ?
Ni1 Cl2 Ni1 77.93(3) 2 . ?
Ni1 Cl1 Ni1 79.91(2) 2_554 . ?
C4 N1 C1 109.1(3) . . ?
C3 C4 N1 102.2(4) . . ?
C3 C2 C1 112.1(4) . . ?
C2 C3 C4 114.3(4) . . ?
C2 C1 N1 102.3(3) . . ?

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
C3 H3 Cl2 0.93 2.94 3.804(4) 154.6 6_554
C2 H2 Cl2 0.93 2.95 3.625(5) 130.7 6
C4 H4B Cl1 0.97 2.61 3.499(4) 151.7 .
C4 H4A Cl1 0.97 2.61 3.499(4) 151.7 4_655
N1 H1B Cl1 0.89 2.58 3.302(3) 138.8 1_556
N1 H1A Cl1 0.89 2.58 3.302(3) 138.8 4_656

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2214384'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Ni, C4 H8 N'
_chemical_formula_sum            'C4 H8 Cl3 N Ni'
_chemical_formula_weight         235.17

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'
Ni Ni 0.3393 1.1124 '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                   7.35(3)
_cell_length_b                   17.78(7)
_cell_length_c                   6.23(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     814(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    453(2)
_cell_measurement_reflns_used    1115
_cell_measurement_theta_min      3.2719
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.281
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      453(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2701
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             539
_reflns_number_gt                388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1175P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         539
_refine_ls_number_parameters     31
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.006
_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
Ni1 Ni 0.0000 0.5000 1.0000 0.0379(2) Uani 1 4 d S T P . .
Cl2 Cl 0.0000 0.60842(9) 0.7500 0.0534(5) Uani 1 4 d S T P . .
Cl1 Cl 0.22333(17) 0.45072(7) 0.7500 0.0526(3) Uani 1 2 d S T P . .
C1 C 0.5000 0.3696(3) 0.1377(12) 0.0992(19) Uani 0.5 2 d S TU P . .
N1 N 0.5000 0.3696(3) 0.1377(12) 0.0992(19) Uani 0.5 2 d S TU P . .
H1A H 0.5986 0.3956 0.0918 0.119 Uiso 1 1 d R U . . .
H1B H 0.4014 0.3956 0.0918 0.119 Uiso 1 1 d R U . . .
C3 C 0.5000 0.2515(5) 0.2500 0.122(3) Uani 1 4 d S TU P . .
H3 H 0.5000 0.1992 0.2500 0.146 Uiso 1 4 d R U P . .
C2 C 0.5000 0.2940(4) 0.0693(18) 0.129(3) Uani 1 2 d S TU P . .
H2 H 0.5000 0.2806 -0.0751 0.155 Uiso 1 2 d R U P . .


_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
Ni1 Cl1 2.426(6) . ?
Ni1 Cl1 2.426(6) 11_566 ?
Ni1 Cl1 2.426(6) 3_556 ?
Ni1 Cl1 2.426(6) 9_567 ?
Ni1 Cl2 2.478(7) 9_567 ?
Ni1 Cl2 2.478(7) . ?
Cl2 Ni1 2.478(7) 2_564 ?
Cl1 Ni1 2.426(6) 2_564 ?
C1 N1 1.399(16) 10_556 ?
C1 C1 1.399(16) 10_556 ?
C1 C2 1.410(11) . ?
C3 C2 1.356(12) 10_556 ?
C3 C2 1.356(12) . ?

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 Ni1 Cl1 94.8(3) . 11_566 ?
Cl1 Ni1 Cl1 85.2(3) . 3_556 ?
Cl1 Ni1 Cl1 180.00(5) 11_566 3_556 ?
Cl1 Ni1 Cl1 180.0 . 9_567 ?
Cl1 Ni1 Cl1 85.2(3) 11_566 9_567 ?
Cl1 Ni1 Cl1 94.8(3) 3_556 9_567 ?
Cl1 Ni1 Cl2 97.0(2) . 9_567 ?
Cl1 Ni1 Cl2 83.0(2) 11_566 9_567 ?
Cl1 Ni1 Cl2 97.0(2) 3_556 9_567 ?
Cl1 Ni1 Cl2 83.0(2) 9_567 9_567 ?
Cl1 Ni1 Cl2 83.0(2) . . ?
Cl1 Ni1 Cl2 97.0(2) 11_566 . ?
Cl1 Ni1 Cl2 83.0(2) 3_556 . ?
Cl1 Ni1 Cl2 97.0(2) 9_567 . ?
Cl2 Ni1 Cl2 180.0 9_567 . ?
Ni1 Cl2 Ni1 77.8(3) 2_564 . ?
Ni1 Cl1 Ni1 79.8(3) 2_564 . ?
N1 C1 C1 0.0 10_556 10_556 ?
N1 C1 C2 107.6(6) 10_556 . ?
C1 C1 C2 107.6(6) 10_556 . ?
C2 C3 C2 112.2(10) 10_556 . ?
C3 C2 C1 106.3(9) . . ?

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
C1 H1A Cl1 0.91 2.68 3.470(10) 145.7 3_655
N1 H1A Cl1 0.91 2.68 3.470(10) 145.7 3_655
C1 H1B Cl1 0.91 2.68 3.470(10) 145.7 1_554
N1 H1B Cl1 0.91 2.68 3.470(10) 145.7 1_554

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.195



