# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2098041'
loop_
_audit_author_name
_audit_author_address
lidongyang
;Ji Ning university
China
;
_audit_update_record             
;
2021-07-21 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 Sb, C13 H16 N2'
_chemical_formula_sum            'C13 H16 Cl5 N2 Sb'
_chemical_formula_weight         499.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.7073(2)
_cell_length_b                   17.2780(6)
_cell_length_c                   9.5155(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.9505(10)
_cell_angle_gamma                90
_cell_volume                     917.99(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10855
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2245
_reflns_number_total             2325
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0191(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0138
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²+0.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.45110(2) 0.250000 0.72908(2) 0.03463(6) Uani 1 2 d S T P . .
Cl1 Cl 0.43949(8) 0.35806(2) 0.54438(4) 0.05710(10) Uani 1 1 d . . . . .
Cl2 Cl 0.50829(8) 0.36012(2) 0.93116(4) 0.05481(10) Uani 1 1 d . . . . .
Cl3 Cl 0.87964(9) 0.250000 0.76264(7) 0.06086(15) Uani 1 2 d S T P . .
C1 C -0.0221(3) 0.53470(9) 0.28904(19) 0.0563(4) Uani 1 1 d . . . . .
H1 H -0.067695 0.580323 0.327816 0.068 Uiso 1 1 calc R . . . .
C2 C -0.1232(3) 0.46601(9) 0.31469(17) 0.0492(3) Uani 1 1 d . . . . .
H2 H -0.239174 0.465087 0.370425 0.059 Uiso 1 1 calc R . . . .
C3 C -0.0549(2) 0.39734(8) 0.25846(14) 0.0408(3) Uani 1 1 d . . . . .
C4 C 0.2112(3) 0.47208(9) 0.14974(18) 0.0537(4) Uani 1 1 d . . . . .
H4 H 0.325772 0.475058 0.093214 0.064 Uiso 1 1 calc R . . . .
C5 C 0.1148(3) 0.40234(9) 0.17242(17) 0.0496(3) Uani 1 1 d . . . . .
H5 H 0.162193 0.357954 0.130510 0.060 Uiso 1 1 calc R . . . .
C6 C -0.1610(3) 0.32220(8) 0.29202(17) 0.0478(3) Uani 1 1 d . . . . .
H6A H -0.330291 0.322534 0.248107 0.057 Uiso 1 1 calc R . . . .
H6B H -0.147552 0.319040 0.395158 0.057 Uiso 1 1 calc R . . . .
C7 C -0.0502(4) 0.250000 0.2430(2) 0.0432(4) Uani 1 2 d S T P . .
H7A H -0.074453 0.249999 0.139086 0.052 Uiso 1 2 calc RS T P . .
H7B H 0.120825 0.250000 0.282056 0.052 Uiso 1 2 calc RS T P . .
N1 N 0.1429(3) 0.53602(8) 0.20781(16) 0.0548(3) Uani 1 1 d . . . . .
H1A H 0.206(4) 0.5781(12) 0.193(2) 0.068(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.5556(4) . ?
Sb1 Cl1 2.5556(4) 4_565 ?
Sb1 Cl2 2.6765(4) . ?
Sb1 Cl2 2.6765(4) 4_565 ?
Sb1 Cl3 2.4001(5) . ?
C1 C2 1.364(2) . ?
C1 N1 1.336(2) . ?
C2 C3 1.3901(19) . ?
C3 C5 1.3945(19) . ?
C3 C6 1.495(2) . ?
C4 C5 1.360(2) . ?
C4 N1 1.329(2) . ?
C6 C7 1.5149(17) . ?

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 Sb1 Cl1 93.873(19) . 4_565 ?
Cl1 Sb1 Cl2 174.462(14) . 4_565 ?
Cl1 Sb1 Cl2 87.516(14) . . ?
Cl1 Sb1 Cl2 87.515(14) 4_565 4_565 ?
Cl1 Sb1 Cl2 174.462(14) 4_565 . ?
Cl2 Sb1 Cl2 90.608(18) . 4_565 ?
Cl3 Sb1 Cl1 88.400(15) . 4_565 ?
Cl3 Sb1 Cl1 88.400(15) . . ?
Cl3 Sb1 Cl2 86.279(15) . 4_565 ?
Cl3 Sb1 Cl2 86.279(15) . . ?
N1 C1 C2 119.56(14) . . ?
C1 C2 C3 120.74(14) . . ?
C2 C3 C5 117.22(13) . . ?
C2 C3 C6 120.05(12) . . ?
C5 C3 C6 122.73(12) . . ?
N1 C4 C5 120.46(14) . . ?
C4 C5 C3 120.06(13) . . ?
C3 C6 C7 115.86(12) . . ?
C6 C7 C6 110.86(16) 4_565 . ?
C4 N1 C1 121.93(14) . . ?

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2098042'
loop_
_audit_author_name
_audit_author_address
lidongyang
;Ji Ning university
China
;
_audit_update_record             
;
2021-07-21 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 Sb, C13 H28 N2'
_chemical_formula_sum            'C13 H28 Cl5 N2 Sb'
_chemical_formula_weight         511.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   18.0893(3)
_cell_length_b                   18.5179(4)
_cell_length_c                   24.8339(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8318.8(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      151.25
_cell_measurement_theta_min      7.704
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.393
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6205
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.625
_diffrn_reflns_theta_min         3.852
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1954
_reflns_number_total             2066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.000040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+26.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H1c(0.5) H1d(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1c,H1d), C2(H2a,H2b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.625000 0.625000 0.35188(2) 0.03313(12) Uani 1 2 d S T P . .
Cl1 Cl 0.625000 0.625000 0.25563(4) 0.0547(3) Uani 1 2 d S T P . .
Cl2 Cl 0.70576(4) 0.50722(4) 0.34307(3) 0.0484(2) Uani 1 1 d . . . . .
Cl3 Cl 0.50216(4) 0.55316(4) 0.35122(3) 0.04413(19) Uani 1 1 d . . . . .
N1 N 0.66777(14) 0.34251(16) 0.51139(11) 0.0430(6) Uani 1 1 d . . . . .
H1A H 0.671(2) 0.303(2) 0.4881(17) 0.052 Uiso 1 1 d R . . . .
H1B H 0.711(2) 0.350(2) 0.5334(17) 0.049(10) Uiso 1 1 d . . . . .
C1 C 0.375000 0.375000 0.49146(17) 0.0356(9) Uani 1 2 d S T P . .
H1C H 0.369480 0.417000 0.514455 0.043 Uiso 0.5 1 calc R . . . .
H1D H 0.380518 0.333002 0.514457 0.043 Uiso 0.5 1 calc R . . . .
C2 C 0.44448(16) 0.38371(17) 0.45721(12) 0.0394(6) Uani 1 1 d . . . . .
H2A H 0.439044 0.426647 0.435189 0.047 Uiso 1 1 calc R . . . .
H2B H 0.448126 0.342667 0.433088 0.047 Uiso 1 1 calc R . . . .
C3 C 0.51663(15) 0.38973(15) 0.48896(11) 0.0334(6) Uani 1 1 d . . . . .
H3 H 0.512406 0.430232 0.514167 0.040 Uiso 1 1 calc R . . . .
C4 C 0.53375(16) 0.32139(16) 0.52089(11) 0.0364(6) Uani 1 1 d . . . . .
H4A H 0.494677 0.313185 0.546932 0.044 Uiso 1 1 calc R . . . .
H4B H 0.534811 0.280436 0.496555 0.044 Uiso 1 1 calc R . . . .
C5 C 0.60684(17) 0.32637(18) 0.54999(12) 0.0411(6) Uani 1 1 d . . . . .
H5A H 0.604348 0.364138 0.576991 0.049 Uiso 1 1 calc R . . . .
H5B H 0.616888 0.281063 0.568177 0.049 Uiso 1 1 calc R . . . .
C6 C 0.58089(16) 0.40451(18) 0.45087(12) 0.0405(6) Uani 1 1 d . . . . .
H6A H 0.583624 0.366014 0.424461 0.049 Uiso 1 1 calc R . . . .
H6B H 0.571681 0.449293 0.431747 0.049 Uiso 1 1 calc R . . . .
C7 C 0.65414(18) 0.40998(19) 0.47984(14) 0.0481(7) Uani 1 1 d . . . . .
H7A H 0.693575 0.416903 0.453887 0.058 Uiso 1 1 calc R . . . .
H7B H 0.653608 0.451249 0.503894 0.058 Uiso 1 1 calc R . . . .


_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
Sb1 Cl1 2.3901(11) . ?
Sb1 Cl2 2.6342(8) . ?
Sb1 Cl2 2.6342(8) 2_665 ?
Sb1 Cl3 2.5899(7) . ?
Sb1 Cl3 2.5899(7) 2_665 ?
N1 C5 1.491(4) . ?
N1 C7 1.495(5) . ?
C1 C2 1.526(4) . ?
C1 C2 1.526(4) 14 ?
C2 C3 1.529(4) . ?
C3 C4 1.525(4) . ?
C3 C6 1.523(4) . ?
C4 C5 1.509(4) . ?
C6 C7 1.511(4) . ?

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 Sb1 Cl2 85.240(19) . . ?
Cl1 Sb1 Cl2 85.240(19) . 2_665 ?
Cl1 Sb1 Cl3 89.642(17) . . ?
Cl1 Sb1 Cl3 89.642(17) . 2_665 ?
Cl2 Sb1 Cl2 170.48(4) . 2_665 ?
Cl3 Sb1 Cl2 92.87(2) 2_665 2_665 ?
Cl3 Sb1 Cl2 87.07(2) 2_665 . ?
Cl3 Sb1 Cl2 92.87(2) . . ?
Cl3 Sb1 Cl2 87.07(2) . 2_665 ?
Cl3 Sb1 Cl3 179.28(3) . 2_665 ?
C5 N1 C7 112.5(2) . . ?
C2 C1 C2 112.3(4) . 14 ?
C1 C2 C3 115.0(3) . . ?
C4 C3 C2 112.4(2) . . ?
C6 C3 C2 110.1(2) . . ?
C6 C3 C4 108.5(2) . . ?
C5 C4 C3 112.1(2) . . ?
N1 C5 C4 110.6(2) . . ?
C7 C6 C3 112.7(3) . . ?
N1 C7 C6 109.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
