# Electronic Supplementary Material (ESI) for ChemComm.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2110407'
loop_
_audit_author_name
_audit_author_address
'Yingchen Peng'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H31 Cl6 N6 Sb'
_chemical_formula_weight         653.93

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9017(5)
_cell_length_b                   16.1484(9)
_cell_length_c                   17.2408(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2756.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8515
_cell_measurement_theta_min      3.3090
_cell_measurement_theta_max      29.5780

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18508
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         30.173
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             6626
_reflns_number_gt                6133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_max     0.721
_reflns_Friedel_fraction_full    0.921

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0400P)²+2.5000P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6626
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Sb1 Sb 0.26592(3) 0.35368(2) 0.20160(2) 0.01605(9) Uani 1 1 d . . . . .
Cl1 Cl 0.22216(14) 0.21819(7) 0.14001(7) 0.0200(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10327(13) 0.41395(8) 0.10702(8) 0.0222(3) Uani 1 1 d . . . . .
Cl3 Cl 0.45259(13) 0.38106(8) 0.11165(7) 0.0216(3) Uani 1 1 d . . . . .
Cl4 Cl 0.45859(12) 0.27021(8) 0.29656(8) 0.0200(2) Uani 1 1 d . . . . .
Cl5 Cl 0.30164(13) 0.52059(8) 0.26159(7) 0.0220(3) Uani 1 1 d . . . . .
Cl6 Cl 0.04009(13) 0.30828(8) 0.30771(7) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.6847(5) 0.1958(3) 0.1129(2) 0.0192(9) Uani 1 1 d . . . . .
N2 N 0.8635(5) 0.2457(3) 0.1645(3) 0.0237(10) Uani 1 1 d . . . . .
H2 H 0.915(7) 0.260(4) 0.193(4) 0.028 Uiso 1 1 d . U . . .
C1 C 0.7805(6) 0.1998(4) 0.0558(3) 0.0241(11) Uani 1 1 d . . . . .
H1A H 0.769330 0.183671 0.003190 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8931(6) 0.2308(4) 0.0880(3) 0.0293(13) Uani 1 1 d . . . . .
H2B H 0.976904 0.240542 0.062741 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7378(6) 0.2237(3) 0.1785(3) 0.0217(11) Uani 1 1 d . . . . .
H3A H 0.692952 0.227356 0.227049 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5477(5) 0.1631(4) 0.1046(3) 0.0246(12) Uani 1 1 d . . . . .
H4B H 0.500028 0.193965 0.063985 0.037 Uiso 1 1 calc R U . . .
H4C H 0.499247 0.168999 0.153813 0.037 Uiso 1 1 calc R U . . .
H4D H 0.551968 0.104410 0.090257 0.037 Uiso 1 1 calc R U . . .
N3 N 0.8226(5) 0.5437(3) 0.2312(3) 0.0216(10) Uani 1 1 d . . . . .
N4 N 0.6115(5) 0.5181(3) 0.2429(3) 0.0247(10) Uani 1 1 d . . . . .
H4 H 0.518(7) 0.520(4) 0.246(4) 0.030 Uiso 1 1 d . U . . .
C5 C 0.8105(6) 0.4617(4) 0.2502(3) 0.0268(13) Uani 1 1 d . . . . .
H5A H 0.882509 0.423412 0.256839 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6789(7) 0.4454(4) 0.2578(3) 0.0282(13) Uani 1 1 d . . . . .
H6A H 0.639516 0.393630 0.270975 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7005(6) 0.5762(3) 0.2272(3) 0.0209(11) Uani 1 1 d . . . . .
H7A H 0.680312 0.632222 0.214918 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9511(6) 0.5866(4) 0.2207(4) 0.0372(16) Uani 1 1 d . . . . .
H8A H 1.001040 0.560993 0.177806 0.056 Uiso 1 1 calc R U . . .
H8B H 1.004420 0.582496 0.268396 0.056 Uiso 1 1 calc R U . . .
H8C H 0.934167 0.644970 0.208697 0.056 Uiso 1 1 calc R U . . .
N5 N 0.2145(5) 0.4089(3) 0.4906(2) 0.0262(11) Uani 1 1 d . . . . .
N6 N 0.3331(5) 0.2983(3) 0.5097(3) 0.0240(10) Uani 1 1 d . . . . .
C9 C 0.2233(7) 0.3972(4) 0.5705(3) 0.0302(14) Uani 1 1 d . . . . .
H9A H 0.185081 0.431393 0.609594 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2958(7) 0.3284(4) 0.5815(3) 0.0300(14) Uani 1 1 d . . . . .
H10A H 0.317886 0.304454 0.630166 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2814(6) 0.3482(3) 0.4560(3) 0.0231(11) Uani 1 1 d . . . . .
H11A H 0.290943 0.341461 0.401577 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1438(8) 0.4764(4) 0.4516(4) 0.0401(17) Uani 1 1 d . . . . .
H12A H 0.134813 0.523393 0.487162 0.060 Uiso 1 1 calc R U . . .
H12B H 0.053950 0.457575 0.435598 0.060 Uiso 1 1 calc R U . . .
H12C H 0.195280 0.493564 0.405741 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4109(6) 0.2229(4) 0.4938(3) 0.0278(13) Uani 1 1 d . . . . .
H13A H 0.464569 0.208030 0.540179 0.033 Uiso 1 1 calc R U . . .
H13B H 0.474458 0.233489 0.450573 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3188(6) 0.1507(4) 0.4724(3) 0.0263(12) Uani 1 1 d . . . . .
H14A H 0.259122 0.168023 0.429301 0.032 Uiso 1 1 calc R U . . .
H14B H 0.375097 0.104213 0.453525 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2315(7) 0.1200(4) 0.5393(3) 0.0319(13) Uani 1 1 d . . . . .
H15A H 0.290848 0.104097 0.583057 0.038 Uiso 1 1 calc R U . . .
H15B H 0.172900 0.165847 0.557156 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1433(7) 0.0463(4) 0.5177(4) 0.0387(16) Uani 1 1 d . . . . .
H16A H 0.082098 0.033878 0.561585 0.046 Uiso 1 1 calc R U . . .
H16B H 0.086489 0.061654 0.472645 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2222(8) -0.0316(4) 0.4976(5) 0.0485(18) Uani 1 1 d . . . . .
H17A H 0.159251 -0.075918 0.483341 0.073 Uiso 1 1 calc R U . . .
H17B H 0.275574 -0.048987 0.542642 0.073 Uiso 1 1 calc R U . . .
H17C H 0.282721 -0.020222 0.453910 0.073 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
Sb1 Cl3 2.4529(13) . ?
Sb1 Cl1 2.4703(12) . ?
Sb1 Cl2 2.4900(13) . ?
Sb1 Cl4 2.8525(13) . ?
Sb1 Cl5 2.9086(13) . ?
Sb1 Cl6 2.9806(13) . ?
N1 C3 1.326(6) . ?
N1 C1 1.369(7) . ?
N1 C4 1.463(7) . ?
N2 C3 1.316(7) . ?
N2 C2 1.372(7) . ?
N2 H2 0.75(7) . ?
C1 C2 1.343(8) . ?
C1 H1A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
N3 C7 1.320(7) . ?
N3 C5 1.369(7) . ?
N3 C8 1.461(8) . ?
N4 C7 1.315(8) . ?
N4 C6 1.375(8) . ?
N4 H4 0.93(7) . ?
C5 C6 1.336(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N5 C11 1.324(7) . ?
N5 C9 1.394(7) . ?
N5 C12 1.460(8) . ?
N6 C11 1.330(7) . ?
N6 C10 1.380(7) . ?
N6 C13 1.467(7) . ?
C9 C10 1.336(9) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.521(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 Sb1 Cl1 91.15(4) . . ?
Cl3 Sb1 Cl2 90.16(4) . . ?
Cl1 Sb1 Cl2 87.20(4) . . ?
Cl3 Sb1 Cl4 86.79(4) . . ?
Cl1 Sb1 Cl4 86.88(4) . . ?
Cl2 Sb1 Cl4 173.29(4) . . ?
Cl3 Sb1 Cl5 88.06(4) . . ?
Cl1 Sb1 Cl5 174.24(4) . . ?
Cl2 Sb1 Cl5 87.09(4) . . ?
Cl4 Sb1 Cl5 98.77(4) . . ?
Cl3 Sb1 Cl6 176.09(4) . . ?
Cl1 Sb1 Cl6 85.09(4) . . ?
Cl2 Sb1 Cl6 90.74(4) . . ?
Cl4 Sb1 Cl6 91.91(4) . . ?
Cl5 Sb1 Cl6 95.79(4) . . ?
C3 N1 C1 108.8(5) . . ?
C3 N1 C4 125.1(5) . . ?
C1 N1 C4 126.1(4) . . ?
C3 N2 C2 109.3(5) . . ?
C3 N2 H2 127(5) . . ?
C2 N2 H2 123(5) . . ?
C2 C1 N1 107.2(5) . . ?
C2 C1 H1A 126.4 . . ?
N1 C1 H1A 126.4 . . ?
C1 C2 N2 106.6(5) . . ?
C1 C2 H2B 126.7 . . ?
N2 C2 H2B 126.7 . . ?
N2 C3 N1 108.1(5) . . ?
N2 C3 H3A 126.0 . . ?
N1 C3 H3A 126.0 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4D 109.5 . . ?
H4B C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C7 N3 C5 108.6(5) . . ?
C7 N3 C8 127.1(5) . . ?
C5 N3 C8 124.3(5) . . ?
C7 N4 C6 108.8(5) . . ?
C7 N4 H4 131(4) . . ?
C6 N4 H4 120(4) . . ?
C6 C5 N3 107.4(5) . . ?
C6 C5 H5A 126.3 . . ?
N3 C5 H5A 126.3 . . ?
C5 C6 N4 106.7(5) . . ?
C5 C6 H6A 126.7 . . ?
N4 C6 H6A 126.7 . . ?
N4 C7 N3 108.6(5) . . ?
N4 C7 H7A 125.7 . . ?
N3 C7 H7A 125.7 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 N5 C9 108.2(5) . . ?
C11 N5 C12 125.8(5) . . ?
C9 N5 C12 125.9(5) . . ?
C11 N6 C10 107.9(5) . . ?
C11 N6 C13 125.1(4) . . ?
C10 N6 C13 127.0(5) . . ?
C10 C9 N5 106.6(5) . . ?
C10 C9 H9A 126.7 . . ?
N5 C9 H9A 126.7 . . ?
C9 C10 N6 108.1(5) . . ?
C9 C10 H10A 126.0 . . ?
N6 C10 H10A 126.0 . . ?
N5 C11 N6 109.2(4) . . ?
N5 C11 H11A 125.4 . . ?
N6 C11 H11A 125.4 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 C14 111.4(5) . . ?
N6 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N6 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 113.9(5) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 113.2(5) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 114.0(6) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 N1 C1 C2 0.0(7) . . . . ?
C4 N1 C1 C2 -177.8(5) . . . . ?
N1 C1 C2 N2 -0.4(7) . . . . ?
C3 N2 C2 C1 0.6(7) . . . . ?
C2 N2 C3 N1 -0.6(7) . . . . ?
C1 N1 C3 N2 0.3(6) . . . . ?
C4 N1 C3 N2 178.1(5) . . . . ?
C7 N3 C5 C6 -0.1(7) . . . . ?
C8 N3 C5 C6 177.6(5) . . . . ?
N3 C5 C6 N4 0.2(7) . . . . ?
C7 N4 C6 C5 -0.2(7) . . . . ?
C6 N4 C7 N3 0.1(6) . . . . ?
C5 N3 C7 N4 0.0(6) . . . . ?
C8 N3 C7 N4 -177.6(5) . . . . ?
C11 N5 C9 C10 -0.3(7) . . . . ?
C12 N5 C9 C10 179.7(6) . . . . ?
N5 C9 C10 N6 0.7(7) . . . . ?
C11 N6 C10 C9 -0.8(6) . . . . ?
C13 N6 C10 C9 -178.5(5) . . . . ?
C9 N5 C11 N6 -0.2(6) . . . . ?
C12 N5 C11 N6 179.8(6) . . . . ?
C10 N6 C11 N5 0.6(6) . . . . ?
C13 N6 C11 N5 178.4(5) . . . . ?
C11 N6 C13 C14 -79.1(6) . . . . ?
C10 N6 C13 C14 98.2(6) . . . . ?
N6 C13 C14 C15 -68.1(6) . . . . ?
C13 C14 C15 C16 -178.3(5) . . . . ?
C14 C15 C16 C17 65.0(8) . . . . ?

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
_geom_hbond_publ_flag
N2 H2 Cl6 0.75(7) 2.46(7) 3.191(5) 168(7) 1_655 yes
C1 H1A Cl1 0.95 2.97 3.672(5) 131.7 4 yes
C1 H1A Cl2 0.95 2.97 3.786(6) 145.2 4 yes
C1 H1A Cl3 0.95 2.88 3.598(5) 133.0 4 yes
C2 H2B Cl1 0.95 2.79 3.385(6) 121.3 1_655 yes
C3 H3A Cl4 0.95 2.70 3.515(6) 143.9 . yes
C4 H4C Cl1 0.98 2.87 3.399(6) 115.1 . yes
C4 H4C Cl4 0.98 2.98 3.838(6) 146.6 . yes
N4 H4 Cl5 0.93(7) 2.16(7) 3.086(5) 176(6) . yes
C5 H5A Cl6 0.95 2.58 3.505(6) 164.3 1_655 yes
C6 H6A Cl4 0.95 2.72 3.634(6) 162.8 . yes
C7 H7A Cl4 0.95 2.63 3.530(6) 159.2 3_655 yes
C8 H8A Cl2 0.98 2.86 3.725(6) 148.4 1_655 yes
C8 H8C Cl6 0.98 2.66 3.615(7) 163.4 3_655 yes
C9 H9A Cl5 0.95 2.74 3.560(5) 145.6 2_565 yes
C11 H11A Cl4 0.95 2.71 3.497(5) 140.3 . yes
C12 H12A Cl3 0.98 2.78 3.719(7) 160.2 2_565 yes
C12 H12C Cl5 0.98 2.73 3.698(7) 168.0 . yes
C13 H13A Cl6 0.99 2.74 3.688(6) 160.6 4_556 yes
C13 H13B Cl4 0.99 2.73 3.517(6) 137.2 . yes

_refine_diff_density_max         1.041
_refine_diff_density_min         -2.768
_refine_diff_density_rms         0.121



