# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Pc
_database_code_depnum_ccdc_archive 'CCDC 2054834'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-01-09 deposited with the CCDC.	2021-06-15 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         'Cl6 Cr2, 2(C4 H11 Cl N)'
_chemical_formula_sum            'C8 H22 Cl8 Cr2 N2'
_chemical_formula_weight         533.88

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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'

_cell_length_a                   6.6436(7)
_cell_length_b                   9.1155(10)
_cell_length_c                   16.003(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.97
_cell_angle_gamma                90
_cell_volume                     969.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4977
_cell_measurement_theta_min      2.5270
_cell_measurement_theta_max      31.3170

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.214
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9800
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             3344
_reflns_number_gt                2971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.913

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1727P)²+4.5919P] 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 
;
 Flack x determined using 1140 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3344
_refine_ls_number_parameters     187
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.2384
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_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
Cr1 Cr 0.6831(4) 0.2659(2) 0.3940(2) 0.0180(6) Uani 1 1 d . . . . .
Cr2 Cr 1.1851(5) 0.2619(2) 0.3940(2) 0.0178(6) Uani 1 1 d . . . . .
Cl1 Cl 0.4849(6) 0.0791(5) 0.4564(3) 0.0318(10) Uani 1 1 d . . . . .
Cl3 Cl 0.9272(6) 0.0879(5) 0.3419(3) 0.0306(10) Uani 1 1 d . . . . .
Cl4 Cl 0.8740(6) 0.4548(5) 0.3258(3) 0.0285(9) Uani 1 1 d . . . . .
Cl5 Cl 0.9892(7) 0.2860(6) 0.5162(3) 0.0321(10) Uani 1 1 d . . . . .
Cl2 Cl 0.4328(6) 0.4452(5) 0.4438(3) 0.0296(10) Uani 1 1 d . . . . .
Cl6 Cl 1.3752(7) 0.2473(4) 0.2683(3) 0.0264(10) Uani 1 1 d . . . . .
Cl8 Cl 0.7299(8) 0.7700(5) 0.1831(4) 0.0387(11) Uani 1 1 d . . . . .
Cl7 Cl 1.2274(7) 0.8197(6) 0.5420(3) 0.0383(11) Uani 1 1 d . . . . .
N1 N 0.847(2) 0.7343(14) 0.5713(9) 0.022(3) Uani 1 1 d . U . . .
N2 N 0.351(2) 0.7642(12) 0.2418(9) 0.019(3) Uani 1 1 d . . . . .
C5 C 0.291(3) 0.8858(18) 0.1848(11) 0.029(4) Uani 1 1 d . . . . .
H5A H 0.3426 0.9779 0.2067 0.044 Uiso 1 1 calc R U . . .
H5B H 0.1455 0.8904 0.1805 0.044 Uiso 1 1 calc R U . . .
H5C H 0.3461 0.8685 0.1299 0.044 Uiso 1 1 calc R U . . .
C3 C 0.799(3) 0.878(2) 0.6127(12) 0.034(4) Uani 1 1 d . . . . .
H3A H 0.6536 0.8899 0.6147 0.052 Uiso 1 1 calc R U . . .
H3B H 0.8562 0.9579 0.5810 0.052 Uiso 1 1 calc R U . . .
H3C H 0.8543 0.8786 0.6691 0.052 Uiso 1 1 calc R U . . .
C4 C 1.064(3) 0.6884(18) 0.5843(12) 0.030(4) Uani 1 1 d . . . . .
H4A H 1.0865 0.5934 0.5574 0.036 Uiso 1 1 calc R U . . .
H4B H 1.0934 0.6774 0.6442 0.036 Uiso 1 1 calc R U . . .
C1 C 0.727(3) 0.612(2) 0.6098(11) 0.034(4) Uani 1 1 d . . . . .
H1A H 0.7569 0.5208 0.5819 0.052 Uiso 1 1 calc R U . . .
H1B H 0.5848 0.6339 0.6038 0.052 Uiso 1 1 calc R U . . .
H1C H 0.7628 0.6042 0.6687 0.052 Uiso 1 1 calc R U . . .
C7 C 0.317(3) 0.6188(19) 0.2020(13) 0.037(5) Uani 1 1 d . . . . .
H7A H 0.3543 0.6234 0.1437 0.056 Uiso 1 1 calc R U . . .
H7B H 0.1756 0.5930 0.2057 0.056 Uiso 1 1 calc R U . . .
H7C H 0.3978 0.5452 0.2306 0.056 Uiso 1 1 calc R U . . .
C6 C 0.236(3) 0.774(2) 0.3206(12) 0.036(4) Uani 1 1 d . . . . .
H6A H 0.2649 0.6885 0.3550 0.054 Uiso 1 1 calc R U . . .
H6B H 0.0928 0.7769 0.3073 0.054 Uiso 1 1 calc R U . . .
H6C H 0.2742 0.8620 0.3507 0.054 Uiso 1 1 calc R U . . .
C8 C 0.564(3) 0.778(2) 0.2668(12) 0.033(4) Uani 1 1 d . . . . .
H8A H 0.5980 0.6991 0.3062 0.040 Uiso 1 1 calc R U . . .
H8B H 0.5835 0.8715 0.2960 0.040 Uiso 1 1 calc R U . . .
C2 C 0.795(3) 0.7449(17) 0.4805(12) 0.027(4) Uani 1 1 d . U . . .
H2A H 0.8386 0.6567 0.4522 0.040 Uiso 1 1 calc R U . . .
H2B H 0.8613 0.8295 0.4567 0.040 Uiso 1 1 calc R U . . .
H2C H 0.6501 0.7554 0.4736 0.040 Uiso 1 1 calc R U . . .


_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
Cr1 Cl1 2.382(5) . ?
Cr1 Cl4 2.411(5) . ?
Cr1 Cl3 2.450(5) . ?
Cr1 Cl2 2.473(5) . ?
Cr2 Cl5 2.377(6) . ?
Cr2 Cl6 2.398(6) . ?
Cr2 Cl2 2.467(5) 1_655 ?
Cr2 Cl3 2.470(5) . ?
Cl2 Cr2 2.467(5) 1_455 ?
Cl8 C8 1.75(2) . ?
Cl7 C4 1.757(19) . ?
N1 C2 1.49(2) . ?
N1 C1 1.51(2) . ?
N1 C3 1.51(2) . ?
N1 C4 1.51(2) . ?
N2 C8 1.47(2) . ?
N2 C7 1.49(2) . ?
N2 C5 1.49(2) . ?
N2 C6 1.49(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cr1 Cl4 177.6(2) . . ?
Cl1 Cr1 Cl3 92.49(16) . . ?
Cl4 Cr1 Cl3 87.83(19) . . ?
Cl1 Cr1 Cl2 87.59(19) . . ?
Cl4 Cr1 Cl2 92.04(16) . . ?
Cl3 Cr1 Cl2 178.8(2) . . ?
Cl5 Cr2 Cl6 177.4(2) . . ?
Cl5 Cr2 Cl2 92.48(19) . 1_655 ?
Cl6 Cr2 Cl2 87.16(18) . 1_655 ?
Cl5 Cr2 Cl3 87.18(19) . . ?
Cl6 Cr2 Cl3 93.05(18) . . ?
Cl2 Cr2 Cl3 177.3(2) 1_655 . ?
Cr1 Cl3 Cr2 85.37(16) . . ?
Cr2 Cl2 Cr1 84.09(15) 1_455 . ?
C2 N1 C1 109.3(13) . . ?
C2 N1 C3 108.9(13) . . ?
C1 N1 C3 110.0(15) . . ?
C2 N1 C4 111.0(15) . . ?
C1 N1 C4 104.5(13) . . ?
C3 N1 C4 113.1(13) . . ?
C8 N2 C7 109.5(14) . . ?
C8 N2 C5 110.6(13) . . ?
C7 N2 C5 111.3(15) . . ?
C8 N2 C6 105.8(15) . . ?
C7 N2 C6 109.6(14) . . ?
C5 N2 C6 109.8(14) . . ?
N1 C4 Cl7 110.6(11) . . ?
N2 C8 Cl8 113.8(13) . . ?

_refine_diff_density_max         1.692
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.287



####################################################################### 
# 
# 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_P63m
_database_code_depnum_ccdc_archive 'CCDC 2054835'
loop_
_audit_author_name
_audit_author_address
'Zhi-Xu Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-01-09 deposited with the CCDC.	2021-06-15 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         'C4 H11 Cl4 Cr N'
_chemical_formula_sum            'C4 H11 Cl4 Cr N'
_chemical_formula_weight         266.96

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   9.4058(10)
_cell_length_b                   9.4058(10)
_cell_length_c                   6.6531(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     509.74(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    415(2)
_cell_measurement_reflns_used    481
_cell_measurement_theta_min      3.9380
_cell_measurement_theta_max      25.7960

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.105
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      415(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1534
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         24.880
_diffrn_reflns_theta_full        24.880
_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             323
_reflns_number_gt                191
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1432P)²+3.8377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         323
_refine_ls_number_parameters     30
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.1247
_refine_ls_wR_factor_ref         0.3474
_refine_ls_wR_factor_gt          0.3090
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.000
_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
Cr1 Cr 0.0000 0.0000 0.0000 0.093(2) Uani 1 6 d S T P . .
Cl1 Cl -0.1191(9) 0.1185(9) 0.2500 0.148(3) Uani 1 2 d S T P . .
N1 N -0.366(7) 0.308(8) -0.290(5) 0.079(19) Uiso 0.1667 1 d D . P A -1
Cl2 Cl -0.283(16) 0.456(10) 0.070(7) 0.49(7) Uiso 0.1667 1 d D . P A -1
C1 C -0.424(12) 0.287(12) -0.075(8) 0.20(2) Uiso 0.1667 1 d D . P A -1
H1A H -0.4347 0.1866 -0.0208 0.237 Uiso 0.1667 1 calc R U P A -1
H1B H -0.5306 0.2792 -0.0704 0.237 Uiso 0.1667 1 calc R U P A -1
C2 C -0.422(11) 0.142(9) -0.381(12) 0.20(2) Uiso 0.1667 1 d D . P A -1
H2A H -0.3764 0.0870 -0.3062 0.296 Uiso 0.1667 1 calc R U P A -1
H2B H -0.5393 0.0788 -0.3771 0.296 Uiso 0.1667 1 calc R U P A -1
H2C H -0.3850 0.1555 -0.5179 0.296 Uiso 0.1667 1 calc R U P A -1
C3 C -0.181(7) 0.408(8) -0.294(14) 0.20(2) Uiso 0.1667 1 d D . P A -1
H3A H -0.1458 0.5137 -0.2361 0.296 Uiso 0.1667 1 calc R U P A -1
H3B H -0.1365 0.3523 -0.2191 0.296 Uiso 0.1667 1 calc R U P A -1
H3C H -0.1440 0.4211 -0.4311 0.296 Uiso 0.1667 1 calc R U P A -1
C4 C -0.436(12) 0.395(11) -0.406(18) 0.20(2) Uiso 0.1667 1 d D . P A -1
H4A H -0.4001 0.5013 -0.3475 0.296 Uiso 0.1667 1 calc R U P A -1
H4B H -0.3995 0.4088 -0.5432 0.296 Uiso 0.1667 1 calc R U P A -1
H4C H -0.5538 0.3320 -0.4024 0.296 Uiso 0.1667 1 calc R U P A -1


_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
Cr1 Cl1 2.552(5) 9 ?
Cr1 Cl1 2.552(5) 3 ?
Cr1 Cl1 2.552(5) 7 ?
Cr1 Cl1 2.552(5) 2 ?
Cr1 Cl1 2.552(5) 8 ?
Cr1 Cl1 2.552(5) . ?
Cl1 Cr1 2.552(5) 4 ?
N1 C2 1.502(9) . ?
N1 C4 1.502(9) . ?
N1 C3 1.503(9) . ?
N1 C1 1.505(9) . ?
Cl2 C1 1.760(10) . ?

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 Cr1 Cl1 180.0(4) 9 3 ?
Cl1 Cr1 Cl1 82.12(16) 9 7 ?
Cl1 Cr1 Cl1 97.88(16) 3 7 ?
Cl1 Cr1 Cl1 97.88(16) 9 2 ?
Cl1 Cr1 Cl1 82.12(16) 3 2 ?
Cl1 Cr1 Cl1 97.88(16) 7 2 ?
Cl1 Cr1 Cl1 82.12(16) 9 8 ?
Cl1 Cr1 Cl1 97.88(16) 3 8 ?
Cl1 Cr1 Cl1 82.12(16) 7 8 ?
Cl1 Cr1 Cl1 180.0(4) 2 8 ?
Cl1 Cr1 Cl1 97.88(16) 9 . ?
Cl1 Cr1 Cl1 82.12(16) 3 . ?
Cl1 Cr1 Cl1 180.0 7 . ?
Cl1 Cr1 Cl1 82.12(16) 2 . ?
Cl1 Cr1 Cl1 97.88(16) 8 . ?
Cr1 Cl1 Cr1 81.3(2) 4 . ?
C2 N1 C4 109.7(8) . . ?
C2 N1 C3 109.6(8) . . ?
C4 N1 C3 109.6(8) . . ?
C2 N1 C1 109.3(8) . . ?
C4 N1 C1 109.3(8) . . ?
C3 N1 C1 109.4(8) . . ?
N1 C1 Cl2 109.9(10) . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.093



