# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 2415044'
loop_
_audit_author_name
_audit_author_address
'Zeping Wang'
;Shenzhen Polytechnic University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_x                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: Some reflections had to be omitted in the refinement for technical reasons.
;
# Added during the CSD deposition process: Monday 06 January 2025 06:33 PM
# end Validation Reply Form


_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            'C44 H52 Cl16 N8 Sb4'
_chemical_formula_weight         1747.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.1143(3)
_cell_length_b                   20.4472(6)
_cell_length_c                   16.4932(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.624(4)
_cell_angle_gamma                90
_cell_volume                     3284.91(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4865
_cell_measurement_theta_min      28.7250
_cell_measurement_theta_max      3.6350

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    2.315
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_reflns_number            14363
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.382
_diffrn_reflns_theta_max         29.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7505
_reflns_number_gt                5515
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0303P)²+0.0757P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00242(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7505
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Sb1 Sb 0.45931(3) 0.07986(2) 0.68662(2) 0.04016(9) Uani 1 1 d . . . . .
Sb2 Sb 0.34997(3) 0.07269(2) 0.41913(2) 0.04009(9) Uani 1 1 d . . . . .
Cl1 Cl 0.61052(12) 0.08340(6) 0.55915(8) 0.0630(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67180(11) 0.08266(5) 0.79640(7) 0.0562(3) Uani 1 1 d . . . . .
Cl3 Cl 0.45007(12) 0.19742(5) 0.68391(8) 0.0609(3) Uani 1 1 d . . . . .
Cl4 Cl 0.31616(11) 0.07636(5) 0.78411(8) 0.0608(3) Uani 1 1 d . . . . .
Cl5 Cl 0.48860(11) 0.07059(5) 0.30811(8) 0.0559(3) Uani 1 1 d . . . . .
Cl6 Cl 0.34992(12) 0.18976(5) 0.40869(8) 0.0599(3) Uani 1 1 d . . . . .
Cl7 Cl 0.20869(11) 0.08349(6) 0.53531(8) 0.0637(3) Uani 1 1 d . . . . .
Cl8 Cl 0.13463(10) 0.06480(5) 0.31059(7) 0.0550(3) Uani 1 1 d . . . . .
N1 N -0.1359(3) 0.15620(17) 0.4204(2) 0.0538(9) Uani 1 1 d . . . . .
N2 N -0.0451(3) 0.25180(16) 0.4207(2) 0.0490(9) Uani 1 1 d . . . . .
C1 C -0.2295(5) 0.2012(3) 0.4308(4) 0.0793(17) Uani 1 1 d . . . . .
H1A H -0.316897 0.192276 0.436217 0.095 Uiso 1 1 calc R U . . .
C2 C -0.1738(5) 0.2598(3) 0.4317(4) 0.090(2) Uani 1 1 d . . . . .
H2A H -0.214696 0.299366 0.438563 0.108 Uiso 1 1 calc R U . . .
C3 C -0.0266(4) 0.1889(2) 0.4154(3) 0.0538(11) Uani 1 1 d . . . . .
H3A H 0.053391 0.169840 0.408941 0.065 Uiso 1 1 calc R U . . .
C4 C -0.1522(5) 0.0854(2) 0.4177(4) 0.0710(15) Uani 1 1 d . . . . .
H4A H -0.198170 0.072099 0.458899 0.107 Uiso 1 1 calc R U . . .
H4B H -0.063592 0.065012 0.429741 0.107 Uiso 1 1 calc R U . . .
H4C H -0.205781 0.072474 0.362699 0.107 Uiso 1 1 calc R U . . .
C5 C 0.0519(4) 0.3037(2) 0.4153(3) 0.0544(12) Uani 1 1 d . . . . .
H5A H 0.006099 0.334756 0.372519 0.065 Uiso 1 1 calc R U . . .
H5B H 0.127359 0.284622 0.397527 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1089(4) 0.33954(19) 0.4961(3) 0.0491(11) Uani 1 1 d . . . . .
C7 C 0.0449(5) 0.3955(2) 0.5131(3) 0.0626(13) Uani 1 1 d . . . . .
H7A H -0.034763 0.410017 0.474583 0.075 Uiso 1 1 calc R U . . .
C8 C 0.0970(6) 0.4302(2) 0.5860(4) 0.0724(15) Uani 1 1 d . . . . .
H8A H 0.051784 0.467356 0.597120 0.087 Uiso 1 1 calc R U . . .
C9 C 0.2166(5) 0.4099(2) 0.6427(4) 0.0703(14) Uani 1 1 d . . . . .
H9A H 0.254775 0.433972 0.691187 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2784(5) 0.3532(3) 0.6263(4) 0.0764(15) Uani 1 1 d . . . . .
H10A H 0.357250 0.338126 0.665060 0.092 Uiso 1 1 calc R U . . .
C11 C 0.2251(5) 0.3191(2) 0.5537(3) 0.0623(13) Uani 1 1 d . . . . .
H11A H 0.268759 0.281190 0.543411 0.075 Uiso 1 1 calc R U . . .
N3 N 0.9361(4) 0.17493(18) 0.6735(2) 0.0559(10) Uani 1 1 d . . . . .
N4 N 0.8366(3) 0.26825(16) 0.6709(2) 0.0512(9) Uani 1 1 d . . . . .
C12 C 1.0282(5) 0.2218(2) 0.6672(4) 0.0802(17) Uani 1 1 d . . . . .
H12A H 1.117832 0.214786 0.664606 0.096 Uiso 1 1 calc R U . . .
C13 C 0.9671(5) 0.2795(3) 0.6655(4) 0.0818(17) Uani 1 1 d . . . . .
H13A H 1.006035 0.320184 0.661413 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8216(4) 0.2051(2) 0.6757(3) 0.0576(12) Uani 1 1 d . . . . .
H14A H 0.741964 0.184373 0.679989 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9594(5) 0.1043(2) 0.6781(4) 0.0817(17) Uani 1 1 d . . . . .
H15A H 1.031707 0.094194 0.727553 0.122 Uiso 1 1 calc R U . . .
H15B H 0.984956 0.090020 0.629028 0.122 Uiso 1 1 calc R U . . .
H15C H 0.876729 0.082432 0.680871 0.122 Uiso 1 1 calc R U . . .
C16 C 0.7317(5) 0.3179(2) 0.6733(3) 0.0622(13) Uani 1 1 d . . . . .
H16A H 0.771399 0.349884 0.716453 0.075 Uiso 1 1 calc R U . . .
H16B H 0.656172 0.296853 0.688913 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6769(4) 0.3525(2) 0.5913(3) 0.0518(11) Uani 1 1 d . . . . .
C18 C 0.5813(5) 0.3235(3) 0.5253(4) 0.0695(14) Uani 1 1 d . . . . .
H18A H 0.551854 0.281115 0.530993 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5296(6) 0.3566(3) 0.4516(4) 0.0907(18) Uani 1 1 d . . . . .
H19A H 0.466350 0.336079 0.407457 0.109 Uiso 1 1 calc R U . . .
C20 C 0.5687(7) 0.4184(4) 0.4418(4) 0.098(2) Uani 1 1 d . . . . .
H20A H 0.532318 0.440640 0.391541 0.118 Uiso 1 1 calc R U . . .
C21 C 0.6639(6) 0.4485(3) 0.5076(5) 0.0932(19) Uani 1 1 d . . . . .
H21A H 0.691612 0.491227 0.501732 0.112 Uiso 1 1 calc R U . . .
C22 C 0.7168(5) 0.4156(2) 0.5808(4) 0.0692(14) Uani 1 1 d . . . . .
H22A H 0.781058 0.436038 0.624578 0.083 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 2.4055(10) . ?
Sb1 Cl2 2.4093(12) . ?
Sb1 Cl4 2.4374(10) . ?
Sb1 Cl1 2.9149(11) . ?
Sb1 Cl7 3.0417(13) . ?
Sb1 Cl5 3.1182(11) 3_656 ?
Sb1 Sb2 4.2522(4) . ?
Sb1 Sb2 4.2784(4) 3_656 ?
Sb2 Cl6 2.3999(11) . ?
Sb2 Cl8 2.4237(11) . ?
Sb2 Cl5 2.5891(10) . ?
Sb2 Cl7 2.6902(11) . ?
Sb2 Cl1 3.0080(13) . ?
Sb2 Cl1 3.2245(12) 3_656 ?
Sb2 Sb2 4.5611(5) 3_656 ?
N1 C3 1.313(4) . ?
N1 C1 1.364(5) . ?
N1 C4 1.456(5) . ?
N2 C3 1.305(5) . ?
N2 C2 1.371(5) . ?
N2 C5 1.464(5) . ?
C1 C2 1.322(6) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.493(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.363(6) . ?
C6 C7 1.381(5) . ?
C7 C8 1.373(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.377(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(6) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
N3 C14 1.321(5) . ?
N3 C12 1.361(5) . ?
N3 C15 1.461(6) . ?
N4 C14 1.305(5) . ?
N4 C13 1.366(5) . ?
N4 C16 1.477(5) . ?
C12 C13 1.329(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.494(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.375(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.365(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.348(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.386(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.360(7) . ?
C21 H21A 0.9300 . ?
C22 H22A 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 Sb1 Cl2 90.72(4) . . ?
Cl3 Sb1 Cl4 90.84(4) . . ?
Cl2 Sb1 Cl4 94.19(4) . . ?
Cl3 Sb1 Cl1 89.26(3) . . ?
Cl2 Sb1 Cl1 90.36(4) . . ?
Cl4 Sb1 Cl1 175.45(4) . . ?
Cl3 Sb1 Cl7 86.60(4) . . ?
Cl2 Sb1 Cl7 173.54(3) . . ?
Cl4 Sb1 Cl7 91.73(4) . . ?
Cl1 Sb1 Cl7 83.73(3) . . ?
Cl3 Sb1 Cl5 172.63(3) . 3_656 ?
Cl2 Sb1 Cl5 83.84(3) . 3_656 ?
Cl4 Sb1 Cl5 94.51(3) . 3_656 ?
Cl1 Sb1 Cl5 85.82(3) . 3_656 ?
Cl7 Sb1 Cl5 98.29(3) . 3_656 ?
Cl3 Sb1 Sb2 90.98(3) . . ?
Cl2 Sb1 Sb2 135.29(3) . . ?
Cl4 Sb1 Sb2 130.45(3) . . ?
Cl1 Sb1 Sb2 45.00(3) . . ?
Cl7 Sb1 Sb2 39.03(2) . . ?
Cl5 Sb1 Sb2 89.41(2) 3_656 . ?
Cl3 Sb1 Sb2 137.77(3) . 3_656 ?
Cl2 Sb1 Sb2 85.11(2) . 3_656 ?
Cl4 Sb1 Sb2 131.35(3) . 3_656 ?
Cl1 Sb1 Sb2 48.88(2) . 3_656 ?
Cl7 Sb1 Sb2 92.92(2) . 3_656 ?
Cl5 Sb1 Sb2 36.945(19) 3_656 3_656 ?
Sb2 Sb1 Sb2 64.642(7) . 3_656 ?
Cl6 Sb2 Cl8 91.76(4) . . ?
Cl6 Sb2 Cl5 87.45(3) . . ?
Cl8 Sb2 Cl5 91.53(4) . . ?
Cl6 Sb2 Cl7 88.82(4) . . ?
Cl8 Sb2 Cl7 89.28(4) . . ?
Cl5 Sb2 Cl7 176.21(4) . . ?
Cl6 Sb2 Cl1 88.03(4) . . ?
Cl8 Sb2 Cl1 177.60(3) . . ?
Cl5 Sb2 Cl1 90.85(3) . . ?
Cl7 Sb2 Cl1 88.32(3) . . ?
Cl6 Sb2 Cl1 173.14(4) . 3_656 ?
Cl8 Sb2 Cl1 94.36(3) . 3_656 ?
Cl5 Sb2 Cl1 89.29(3) . 3_656 ?
Cl7 Sb2 Cl1 94.34(3) . 3_656 ?
Cl1 Sb2 Cl1 85.98(3) . 3_656 ?
Cl6 Sb2 Sb1 92.01(3) . . ?
Cl8 Sb2 Sb1 134.38(2) . . ?
Cl5 Sb2 Sb1 134.05(3) . . ?
Cl7 Sb2 Sb1 45.39(3) . . ?
Cl1 Sb2 Sb1 43.25(2) . . ?
Cl1 Sb2 Sb1 85.93(2) 3_656 . ?
Cl6 Sb2 Sb2 132.79(3) . 3_656 ?
Cl8 Sb2 Sb2 135.45(3) . 3_656 ?
Cl5 Sb2 Sb2 90.06(3) . 3_656 ?
Cl7 Sb2 Sb2 91.96(3) . 3_656 ?
Cl1 Sb2 Sb2 44.85(2) . 3_656 ?
Cl1 Sb2 Sb2 41.14(2) 3_656 3_656 ?
Sb1 Sb2 Sb2 57.958(7) . 3_656 ?
Sb1 Cl1 Sb2 91.75(3) . . ?
Sb2 Cl7 Sb1 95.58(3) . . ?
C3 N1 C1 106.8(4) . . ?
C3 N1 C4 126.6(4) . . ?
C1 N1 C4 126.7(4) . . ?
C3 N2 C2 106.5(4) . . ?
C3 N2 C5 126.8(3) . . ?
C2 N2 C5 126.7(4) . . ?
C2 C1 N1 107.7(4) . . ?
C2 C1 H1A 126.1 . . ?
N1 C1 H1A 126.1 . . ?
C1 C2 N2 107.9(4) . . ?
C1 C2 H2A 126.0 . . ?
N2 C2 H2A 126.0 . . ?
N2 C3 N1 111.1(4) . . ?
N2 C3 H3A 124.5 . . ?
N1 C3 H3A 124.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 113.9(3) . . ?
N2 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C11 C6 C7 118.4(5) . . ?
C11 C6 C5 121.6(4) . . ?
C7 C6 C5 120.0(5) . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C6 C11 C10 121.2(4) . . ?
C6 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C14 N3 C12 107.2(4) . . ?
C14 N3 C15 126.2(4) . . ?
C12 N3 C15 126.6(4) . . ?
C14 N4 C13 107.5(4) . . ?
C14 N4 C16 125.7(3) . . ?
C13 N4 C16 126.8(4) . . ?
C13 C12 N3 107.6(4) . . ?
C13 C12 H12A 126.2 . . ?
N3 C12 H12A 126.2 . . ?
C12 C13 N4 107.5(4) . . ?
C12 C13 H13A 126.2 . . ?
N4 C13 H13A 126.2 . . ?
N4 C14 N3 110.1(4) . . ?
N4 C14 H14A 124.9 . . ?
N3 C14 H14A 124.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 113.3(3) . . ?
N4 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C22 C17 C18 118.1(5) . . ?
C22 C17 C16 120.5(5) . . ?
C18 C17 C16 121.4(4) . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C17 121.1(6) . . ?
C21 C22 H22A 119.4 . . ?
C17 C22 H22A 119.4 . . ?

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 178.5(5) . . . . ?
N1 C1 C2 N2 0.8(7) . . . . ?
C3 N2 C2 C1 -1.3(7) . . . . ?
C5 N2 C2 C1 178.2(5) . . . . ?
C2 N2 C3 N1 1.4(6) . . . . ?
C5 N2 C3 N1 -178.2(4) . . . . ?
C1 N1 C3 N2 -0.9(6) . . . . ?
C4 N1 C3 N2 -179.3(5) . . . . ?
C3 N2 C5 C6 -111.9(5) . . . . ?
C2 N2 C5 C6 68.7(6) . . . . ?
N2 C5 C6 C11 89.2(5) . . . . ?
N2 C5 C6 C7 -92.0(5) . . . . ?
C11 C6 C7 C8 0.4(7) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 -2.6(8) . . . . ?
C8 C9 C10 C11 2.3(8) . . . . ?
C7 C6 C11 C10 -0.7(7) . . . . ?
C5 C6 C11 C10 178.2(4) . . . . ?
C9 C10 C11 C6 -0.7(8) . . . . ?
C14 N3 C12 C13 -0.2(6) . . . . ?
C15 N3 C12 C13 -179.4(5) . . . . ?
N3 C12 C13 N4 0.1(7) . . . . ?
C14 N4 C13 C12 0.0(6) . . . . ?
C16 N4 C13 C12 178.5(5) . . . . ?
C13 N4 C14 N3 -0.1(6) . . . . ?
C16 N4 C14 N3 -178.6(4) . . . . ?
C12 N3 C14 N4 0.2(6) . . . . ?
C15 N3 C14 N4 179.4(5) . . . . ?
C14 N4 C16 C17 -111.4(5) . . . . ?
C13 N4 C16 C17 70.4(6) . . . . ?
N4 C16 C17 C22 -104.9(5) . . . . ?
N4 C16 C17 C18 77.7(5) . . . . ?
C22 C17 C18 C19 0.7(7) . . . . ?
C16 C17 C18 C19 178.2(4) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C20 C21 C22 C17 -0.4(8) . . . . ?
C18 C17 C22 C21 0.0(7) . . . . ?
C16 C17 C22 C21 -177.5(5) . . . . ?

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
C3 H3A Cl7 0.93 2.86 3.419(5) 120.0 . yes
C3 H3A Cl8 0.93 2.94 3.689(4) 138.7 . yes
C4 H4A Cl1 0.96 2.87 3.771(5) 156.0 1_455 yes
C4 H4B Cl7 0.96 2.86 3.644(5) 139.6 . yes
C5 H5A Cl2 0.97 2.89 3.464(4) 118.6 4_565 yes
C5 H5A Cl4 0.97 2.76 3.689(5) 160.8 4_565 yes
C5 H5B Cl6 0.97 2.94 3.834(4) 153.9 . yes
C14 H14A Cl1 0.93 2.93 3.498(5) 120.9 . yes
C14 H14A Cl3 0.93 2.98 3.800(4) 147.6 . yes
C15 H15A Cl4 0.96 2.80 3.607(5) 142.3 1_655 yes
C15 H15C Cl1 0.96 2.89 3.571(5) 128.6 . yes
C16 H16A Cl5 0.97 2.82 3.712(5) 152.9 4_666 yes
C16 H16A Cl8 0.97 2.92 3.611(4) 129.1 4_666 yes
C16 H16B Cl3 0.97 2.90 3.806(4) 156.3 . yes

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.099



_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
