# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1954147'
loop_
_audit_author_name
_audit_author_address
'Jun-ju Shen'
;shanxi normal university
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H11 N5), Cl5 Sb, 2(Cl)'
_chemical_formula_sum            'C24 H22 Cl7 N10 Sb'
_chemical_formula_weight         820.43

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.329(3)
_cell_length_b                   5.4910(4)
_cell_length_c                   17.2779(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.024(2)
_cell_angle_gamma                90
_cell_volume                     3097.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9682
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.34

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.632
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    1.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.790
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22281
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.894
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             3796
_reflns_number_gt                3698
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0497P)²+8.3431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3796
_refine_ls_number_parameters     195
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.124
_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
Sb01 Sb 0.500000 0.44345(3) 0.250000 0.02161(9) Uani 1 2 d S T P . .
Cl1 Cl 0.49439(2) 0.44988(12) 0.39741(4) 0.03491(15) Uani 1 1 d . . . . .
Cl4 Cl 0.29489(2) 0.26255(13) 0.11735(4) 0.03812(16) Uani 1 1 d . . . . .
Cl2 Cl 0.57948(3) 0.4685(3) 0.32960(6) 0.0687(3) Uani 1 1 d . . . . .
Cl3 Cl 0.500000 0.8779(2) 0.250000 0.0774(5) Uani 1 2 d S T P . .
N1 N 0.36291(6) 0.6304(4) 0.42336(13) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.33188(7) 0.5299(4) 0.28710(15) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.44441(7) -0.1078(5) 0.4212(2) 0.0340(6) Uani 1 1 d . U . . .
H2A H 0.462231 -0.239643 0.434933 0.041 Uiso 1 1 calc R U . . .
N3 N 0.31039(7) 0.7217(4) 0.29475(14) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.39148(7) 0.2734(5) 0.38148(16) 0.0260(4) Uani 1 1 d . U . . .
C11 C 0.29523(9) 1.3559(5) 0.4874(2) 0.0352(6) Uani 1 1 d . U . . .
H11 H 0.287527 1.485190 0.511852 0.042 Uiso 1 1 calc R U . . .
C1 C 0.44374(9) 0.0250(6) 0.4852(2) 0.0412(7) Uani 1 1 d . . . . .
H1 H 0.461015 -0.014150 0.542130 0.049 Uiso 1 1 calc R U . . .
C7 C 0.33038(7) 0.7758(4) 0.37799(15) 0.0247(4) Uani 1 1 d . . . . .
N4 N 0.41751(7) 0.2196(5) 0.46704(18) 0.0414(5) Uani 1 1 d . U . . .
H4 H 0.417156 0.307181 0.507980 0.050 Uiso 1 1 calc R U . . .
C6 C 0.36270(7) 0.4770(5) 0.36409(16) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.32764(11) 1.2222(6) 0.5378(2) 0.0438(7) Uani 1 1 d . U . . .
H12 H 0.342011 1.260193 0.595949 0.053 Uiso 1 1 calc R U . . .
N5 N 0.33991(9) 1.0280(5) 0.50401(19) 0.0444(6) Uani 1 1 d . . . . .
H5 H 0.360550 0.939959 0.536204 0.053 Uiso 1 1 calc R U . . .
C4 C 0.39320(9) 0.1321(6) 0.31610(19) 0.0357(6) Uani 1 1 d . . . . .
H4A H 0.376256 0.165840 0.258545 0.043 Uiso 1 1 calc R U . . .
C8 C 0.31807(7) 0.9784(5) 0.41659(17) 0.0265(5) Uani 1 1 d . . . . .
C3 C 0.42073(10) -0.0597(5) 0.3389(2) 0.0428(7) Uani 1 1 d . U . . .
H3 H 0.422629 -0.155111 0.296273 0.051 Uiso 1 1 calc R U . . .
C10 C 0.27340(9) 1.3119(6) 0.4034(2) 0.0448(7) Uani 1 1 d . . . . .
H10 H 0.250892 1.408547 0.370597 0.054 Uiso 1 1 calc R U . . .
C9 C 0.28444(8) 1.1229(6) 0.3659(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.269668 1.091435 0.307363 0.044 Uiso 1 1 calc R U . . .
H2 H 0.3231(16) 0.454(8) 0.232(3) 0.069(14) 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
Sb01 Cl3 2.3854(12) . ?
Sb01 Cl2 2.6005(9) 2_655 ?
Sb01 Cl2 2.6005(9) . ?
Sb01 Cl1 2.6429(7) 2_655 ?
Sb01 Cl1 2.6430(7) . ?
N1 C6 1.323(3) . ?
N1 C7 1.355(3) . ?
N2 C6 1.342(3) . ?
N2 N3 1.351(3) . ?
N2 H2 0.96(5) . ?
C2 C3 1.327(5) . ?
C2 C1 1.334(5) . ?
C2 H2A 0.9300 . ?
N3 C7 1.330(3) . ?
C5 N4 1.393(4) . ?
C5 C4 1.394(4) . ?
C5 C6 1.469(3) . ?
C11 C10 1.335(5) . ?
C11 C12 1.336(5) . ?
C11 H11 0.9300 . ?
C1 N4 1.373(4) . ?
C1 H1 0.9300 . ?
C7 C8 1.464(3) . ?
N4 H4 0.8600 . ?
C12 N5 1.380(4) . ?
C12 H12 0.9300 . ?
N5 C8 1.391(4) . ?
N5 H5 0.8600 . ?
C4 C3 1.386(4) . ?
C4 H4A 0.9300 . ?
C8 C9 1.396(4) . ?
C3 H3 0.9300 . ?
C10 C9 1.374(4) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?

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
Cl3 Sb01 Cl2 86.96(3) . 2_655 ?
Cl3 Sb01 Cl2 86.96(3) . . ?
Cl2 Sb01 Cl2 173.93(6) 2_655 . ?
Cl3 Sb01 Cl1 89.235(15) . 2_655 ?
Cl2 Sb01 Cl1 91.53(3) 2_655 2_655 ?
Cl2 Sb01 Cl1 88.38(3) . 2_655 ?
Cl3 Sb01 Cl1 89.234(15) . . ?
Cl2 Sb01 Cl1 88.38(3) 2_655 . ?
Cl2 Sb01 Cl1 91.54(3) . . ?
Cl1 Sb01 Cl1 178.47(3) 2_655 . ?
C6 N1 C7 102.7(2) . . ?
C6 N2 N3 109.8(2) . . ?
C6 N2 H2 131(3) . . ?
N3 N2 H2 119(3) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2A 118.6 . . ?
C1 C2 H2A 118.6 . . ?
C7 N3 N2 102.4(2) . . ?
N4 C5 C4 119.4(2) . . ?
N4 C5 C6 118.0(2) . . ?
C4 C5 C6 122.6(2) . . ?
C10 C11 C12 122.9(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C2 C1 N4 119.9(3) . . ?
C2 C1 H1 120.0 . . ?
N4 C1 H1 120.0 . . ?
N3 C7 N1 114.7(2) . . ?
N3 C7 C8 122.1(2) . . ?
N1 C7 C8 123.2(2) . . ?
C1 N4 C5 119.2(3) . . ?
C1 N4 H4 120.4 . . ?
C5 N4 H4 120.4 . . ?
N1 C6 N2 110.4(2) . . ?
N1 C6 C5 124.4(2) . . ?
N2 C6 C5 125.2(2) . . ?
C11 C12 N5 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
N5 C12 H12 119.9 . . ?
C12 N5 C8 118.3(3) . . ?
C12 N5 H5 120.8 . . ?
C8 N5 H5 120.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
N5 C8 C9 119.7(3) . . ?
N5 C8 C7 120.1(2) . . ?
C9 C8 C7 120.3(2) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1954148'
loop_
_audit_author_name
_audit_author_address
'Jun-ju Shen'
;shanxi normal university
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H11 N5), Cl5 Sb, 2(Cl)'
_chemical_formula_sum            'C24 H22 Cl7 N10 Sb'
_chemical_formula_weight         820.43

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.287(5)
_cell_length_b                   5.4885(7)
_cell_length_c                   17.280(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.978(3)
_cell_angle_gamma                90
_cell_volume                     3093.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9548
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.741
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.967
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22401
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.896
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3790
_reflns_number_gt                3665
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0294P)²+4.3496P] 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         3790
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
C1 C 0.77347(7) 0.8116(4) 0.40351(17) 0.0447(5) Uani 1 1 d . . . . .
H1 H 0.750922 0.908077 0.370689 0.054 Uiso 1 1 calc R U . . .
C2 C 0.78451(6) 0.6231(4) 0.36610(14) 0.0375(4) Uani 1 1 d . . . . .
H2 H 0.769767 0.591961 0.307555 0.045 Uiso 1 1 calc R U . . .
C3 C 0.81809(5) 0.4783(3) 0.41665(12) 0.0273(3) Uani 1 1 d . . . . .
C4 C 0.83992(6) 0.5283(4) 0.50388(13) 0.0355(4) Uani 1 1 d . . . . .
H4 H 0.862247 0.432889 0.538620 0.043 Uiso 1 1 calc R U . . .
C5 C 0.82776(7) 0.7222(4) 0.53780(15) 0.0440(5) Uani 1 1 d . . . . .
H5 H 0.842211 0.760113 0.595892 0.053 Uiso 1 1 calc R U . . .
C6 C 0.83040(5) 0.2754(3) 0.37800(11) 0.0257(3) Uani 1 1 d . . . . .
C7 C 0.86270(5) -0.0235(3) 0.36406(11) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.89145(5) -0.2268(3) 0.38149(11) 0.0267(3) Uani 1 1 d . . . . .
C9 C 0.89314(6) -0.3678(4) 0.31610(14) 0.0368(4) Uani 1 1 d . . . . .
H9 H 0.876153 -0.333826 0.258616 0.044 Uiso 1 1 calc R U . . .
C10 C 0.92065(7) -0.5596(4) 0.33853(17) 0.0435(5) Uani 1 1 d . . . . .
H10 H 0.922550 -0.655153 0.295976 0.052 Uiso 1 1 calc R U . . .
C11 C 0.94379(6) -0.4748(4) 0.48519(16) 0.0415(5) Uani 1 1 d . . . . .
H11 H 0.961075 -0.514005 0.542032 0.050 Uiso 1 1 calc R U . . .
C12 C 0.91752(5) -0.2799(4) 0.46703(13) 0.0325(4) Uani 1 1 d . . . . .
H12 H 0.917159 -0.184872 0.511241 0.039 Uiso 1 1 calc R U . . .
N1 N 0.86285(4) 0.1305(3) 0.42337(9) 0.0264(3) Uani 1 1 d . . . . .
N2 N 0.83177(5) 0.0296(3) 0.28716(10) 0.0313(3) Uani 1 1 d . . . . .
H2A H 0.826411 -0.047390 0.240084 0.038 Uiso 1 1 calc R U . . .
N3 N 0.81036(5) 0.2216(3) 0.29466(10) 0.0328(3) Uani 1 1 d . . . . .
N4 N 0.79533(6) 0.8559(3) 0.48759(14) 0.0444(4) Uani 1 1 d . . . . .
H4A H 0.788195 0.975527 0.510232 0.053 Uiso 1 1 calc R U . . .
N5 N 0.94444(5) -0.6070(3) 0.42140(14) 0.0435(4) Uani 1 1 d . . . . .
H5A H 0.960960 -0.728849 0.434109 0.052 Uiso 1 1 calc R U . . .
Sb1 Sb 1.000000 1.05667(2) 0.750000 0.02242(6) Uani 1 2 d S T P . .
Cl1 Cl 1.000000 0.62204(14) 0.750000 0.0786(4) Uani 1 2 d S T P . .
Cl2 Cl 0.99438(2) 1.05012(8) 0.89733(3) 0.03540(11) Uani 1 1 d . . . . .
Cl3 Cl 0.92052(2) 1.03183(18) 0.67027(4) 0.0695(2) Uani 1 1 d . . . . .
Cl4 Cl 0.79487(2) 0.23753(9) 0.61733(3) 0.03899(11) Uani 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
C1 N4 1.338(3) . ?
C1 C2 1.369(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.389(3) . ?
C3 C6 1.465(2) . ?
C4 C5 1.377(3) . ?
C5 N4 1.335(3) . ?
C6 N3 1.331(2) . ?
C6 N1 1.351(2) . ?
C7 N1 1.327(2) . ?
C7 N2 1.343(2) . ?
C7 C8 1.466(2) . ?
C8 C12 1.393(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.384(3) . ?
C10 N5 1.334(3) . ?
C11 N5 1.329(3) . ?
C11 C12 1.374(3) . ?
N2 N3 1.349(2) . ?
Sb1 Cl1 2.3855(9) . ?
Sb1 Cl3 2.5988(7) . ?
Sb1 Cl3 2.5988(7) 2_756 ?
Sb1 Cl2 2.6419(6) . ?
Sb1 Cl2 2.6419(6) 2_756 ?

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
N4 C1 C2 119.5(2) . . ?
C1 C2 C3 119.4(2) . . ?
C4 C3 C2 119.57(18) . . ?
C4 C3 C6 120.12(16) . . ?
C2 C3 C6 120.31(17) . . ?
C5 C4 C3 118.5(2) . . ?
N4 C5 C4 120.3(2) . . ?
N3 C6 N1 114.93(15) . . ?
N3 C6 C3 122.03(16) . . ?
N1 C6 C3 123.04(15) . . ?
N1 C7 N2 110.17(15) . . ?
N1 C7 C8 124.38(16) . . ?
N2 C7 C8 125.42(16) . . ?
C12 C8 C9 119.59(17) . . ?
C12 C8 C7 117.96(16) . . ?
C9 C8 C7 122.45(17) . . ?
C10 C9 C8 118.6(2) . . ?
N5 C10 C9 119.8(2) . . ?
N5 C11 C12 119.9(2) . . ?
C11 C12 C8 119.08(19) . . ?
C7 N1 C6 102.66(14) . . ?
C7 N2 N3 109.96(15) . . ?
C6 N3 N2 102.27(14) . . ?
C5 N4 C1 122.70(18) . . ?
C11 N5 C10 123.07(18) . . ?
Cl1 Sb1 Cl3 86.99(2) . . ?
Cl1 Sb1 Cl3 86.99(2) . 2_756 ?
Cl3 Sb1 Cl3 173.99(4) . 2_756 ?
Cl1 Sb1 Cl2 89.220(10) . . ?
Cl3 Sb1 Cl2 88.51(2) . . ?
Cl3 Sb1 Cl2 91.41(2) 2_756 . ?
Cl1 Sb1 Cl2 89.220(10) . 2_756 ?
Cl3 Sb1 Cl2 91.41(2) . 2_756 ?
Cl3 Sb1 Cl2 88.51(2) 2_756 2_756 ?
Cl2 Sb1 Cl2 178.44(2) . 2_756 ?

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 H1 Cl4 0.93 2.62 3.409(2) 142.4 7_666
C5 H5 Cl3 0.93 2.96 3.565(2) 124.2 .
C9 H9 Cl4 0.93 2.94 3.781(2) 151.4 6
C10 H10 Cl3 0.93 2.98 3.893(2) 169.1 6
C11 H11 Cl2 0.93 2.82 3.459(2) 126.9 2_736
C12 H12 Cl3 0.93 2.95 3.865(2) 169.3 1_545
N2 H2A Cl4 0.86 2.18 3.0188(17) 163.4 6
N4 H4A Cl4 0.86 2.27 3.0733(19) 155.2 1_565
N5 H5A Cl2 0.86 2.91 3.491(2) 126.9 2_736
N5 H5A Cl2 0.86 2.38 3.1674(18) 152.6 6

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.072

