# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_w
_database_code_depnum_ccdc_archive 'CCDC 2548381'
loop_
_audit_author_name
_audit_author_address
'Yue Wu'
;Liaocheng University
China
;
_audit_update_record             
;
2026-04-22 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 Cl6 In N6'
_chemical_formula_weight         687.98

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_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                   13.1327(5)
_cell_length_b                   15.7996(6)
_cell_length_c                   27.3097(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.928(4)
_cell_angle_gamma                90.00
_cell_volume                     5597.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10648
_cell_measurement_theta_min      3.9670
_cell_measurement_theta_max      27.0050

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42871
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9843
_reflns_number_gt                7493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+3.4778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9843
_refine_ls_number_parameters     613
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.86050(2) 0.70504(2) 0.080697(11) 0.03650(10) Uani 1 1 d . . .
In2 In 0.62559(2) 0.990892(19) 0.869810(11) 0.03794(10) Uani 1 1 d . . .
Cl1 Cl 0.94221(8) 0.59456(7) 0.03174(4) 0.0414(3) Uani 1 1 d . . .
Cl2 Cl 0.77308(8) 0.81837(7) 0.12850(4) 0.0414(3) Uani 1 1 d . . .
Cl7 Cl 0.67691(8) 0.90044(7) 0.79889(4) 0.0424(3) Uani 1 1 d . . .
Cl9 Cl 0.55602(9) 0.86007(7) 0.90809(4) 0.0448(3) Uani 1 1 d . . .
Cl5 Cl 0.92742(9) 0.81684(7) 0.02869(4) 0.0505(3) Uani 1 1 d . . .
Cl3 Cl 1.02101(9) 0.71939(8) 0.14129(4) 0.0529(3) Uani 1 1 d . . .
Cl6 Cl 0.79667(9) 0.59651(7) 0.13555(5) 0.0533(3) Uani 1 1 d . . .
Cl10 Cl 0.70068(11) 1.12046(8) 0.83463(5) 0.0617(4) Uani 1 1 d . . .
Cl4 Cl 0.69749(9) 0.69796(9) 0.02234(4) 0.0590(3) Uani 1 1 d . . .
Cl11 Cl 0.45580(9) 1.01466(9) 0.81970(5) 0.0596(3) Uani 1 1 d . . .
Cl12 Cl 0.79707(9) 0.96455(10) 0.91765(4) 0.0607(4) Uani 1 1 d . . .
Cl8 Cl 0.56931(10) 1.07722(8) 0.93905(4) 0.0570(3) Uani 1 1 d . . .
N5 N 0.7779(3) 0.7456(3) 0.86392(15) 0.0581(11) Uani 1 1 d U . .
H5A H 0.7992 0.7968 0.8554 0.070 Uiso 1 1 calc R . .
H5C H 0.7115 0.7392 0.8501 0.070 Uiso 1 1 calc R . .
N2 N 0.4544(3) 0.7847(3) 0.80452(15) 0.0605(11) Uani 1 1 d U . .
H2A H 0.4988 0.8059 0.8277 0.073 Uiso 1 1 calc R . .
N6 N 0.8472(3) 0.6787(3) 0.92769(14) 0.0633(11) Uani 1 1 d U . .
H6A H 0.8635 0.6638 0.9582 0.076 Uiso 1 1 calc R . .
C7 C 0.3848(4) 0.7217(3) 0.81068(17) 0.0473(11) Uani 1 1 d U . .
C20 C 0.8375(4) 0.6829(3) 0.84661(16) 0.0457(11) Uani 1 1 d U . .
C15 C 0.8824(4) 0.6403(3) 0.88831(17) 0.0490(11) Uani 1 1 d U . .
C1 C 0.4425(4) 0.8069(4) 0.7580(2) 0.0641(14) Uani 1 1 d U . .
H1A H 0.4799 0.8486 0.7447 0.077 Uiso 1 1 calc R . .
C21 C 0.7860(4) 0.7404(4) 0.9121(2) 0.0656(14) Uani 1 1 d U . .
H21A H 0.7530 0.7755 0.9320 0.079 Uiso 1 1 calc R . .
N1 N 0.3691(3) 0.7608(3) 0.73315(14) 0.0588(11) Uani 1 1 d U . .
H1B H 0.3946 0.7310 0.7097 0.071 Uiso 1 1 calc R . .
H1C H 0.3188 0.7948 0.7180 0.071 Uiso 1 1 calc R . .
C2 C 0.3290(4) 0.7061(3) 0.76465(17) 0.0490(11) Uani 1 1 d U . .
C19 C 0.8534(4) 0.6601(4) 0.80013(19) 0.0640(14) Uani 1 1 d U . .
H19A H 0.8217 0.6884 0.7720 0.077 Uiso 1 1 calc R . .
C4 C 0.2317(5) 0.6049(4) 0.7982(2) 0.0719(15) Uani 1 1 d U . .
H4A H 0.1802 0.5640 0.7949 0.086 Uiso 1 1 calc R . .
C3 C 0.2502(4) 0.6478(3) 0.7572(2) 0.0621(13) Uani 1 1 d U . .
H3A H 0.2119 0.6384 0.7261 0.074 Uiso 1 1 calc R . .
C6 C 0.3653(5) 0.6781(3) 0.85188(19) 0.0641(14) Uani 1 1 d U . .
H6B H 0.4035 0.6874 0.8830 0.077 Uiso 1 1 calc R . .
C16 C 0.9479(4) 0.5729(3) 0.8850(2) 0.0680(14) Uani 1 1 d U . .
H16A H 0.9790 0.5436 0.9129 0.082 Uiso 1 1 calc R . .
C5 C 0.2870(5) 0.6204(4) 0.8446(2) 0.0728(15) Uani 1 1 d U . .
H5B H 0.2705 0.5906 0.8717 0.087 Uiso 1 1 calc R . .
C18 C 0.9189(5) 0.5932(4) 0.7973(2) 0.0761(16) Uani 1 1 d U . .
H18A H 0.9323 0.5759 0.7663 0.091 Uiso 1 1 calc R . .
N10 N 0.1564(4) 0.6865(4) 0.03013(18) 0.0837(14) Uani 1 1 d U . .
H10A H 0.0986 0.6622 0.0322 0.100 Uiso 1 1 calc R . .
C29 C 0.1783(5) 0.7631(5) 0.0422(2) 0.0811(16) Uani 1 1 d U . .
H29A H 0.1342 0.8008 0.0546 0.097 Uiso 1 1 calc R . .
C30 C 0.2389(4) 0.6482(4) 0.0132(2) 0.0671(14) Uani 1 1 d U . .
N11 N 0.9559(4) -0.0609(3) 0.16831(18) 0.0759(13) Uani 1 1 d U . .
H11A H 0.9134 -0.1003 0.1571 0.091 Uiso 1 1 calc R . .
C41 C 0.9306(4) 0.0106(4) 0.1912(2) 0.0617(13) Uani 1 1 d U . .
C23 C 0.8125(4) 0.0369(3) 0.05257(18) 0.0539(12) Uani 1 1 d U . .
C28 C 0.7359(4) 0.0784(4) 0.07196(18) 0.0581(12) Uani 1 1 d U . .
N7 N 0.6512(3) 0.0271(3) 0.06432(16) 0.0685(12) Uani 1 1 d U . .
H7A H 0.5927 0.0385 0.0732 0.082 Uiso 1 1 calc R . .
C22 C 0.6720(4) -0.0413(4) 0.04178(19) 0.0623(13) Uani 1 1 d U . .
H22A H 0.6265 -0.0857 0.0326 0.075 Uiso 1 1 calc R . .
N12 N 1.0948(4) 0.0077(3) 0.18649(19) 0.0808(14) Uani 1 1 d U . .
H12A H 1.1243 0.0374 0.1643 0.097 Uiso 1 1 calc R . .
H12C H 1.1441 -0.0059 0.2120 0.097 Uiso 1 1 calc R . .
C38 C 1.0205(4) 0.0560(4) 0.20326(19) 0.0626(13) Uani 1 1 d U . .
N9 N 0.2725(3) 0.7808(3) 0.03463(15) 0.0619(11) Uani 1 1 d U . .
H9A H 0.3112 0.7969 0.0632 0.074 Uiso 1 1 calc R . .
H9B H 0.2711 0.8235 0.0127 0.074 Uiso 1 1 calc R . .
C35 C 0.3145(4) 0.7093(3) 0.01634(17) 0.0501(11) Uani 1 1 d U . .
N4 N 0.5593(3) 0.2625(3) 0.86316(16) 0.0674(12) Uani 1 1 d DU . .
H4B H 0.5933 0.2166 0.8604 0.081 Uiso 1 1 calc R . .
C9 C 0.5959(4) 0.3421(4) 0.8578(2) 0.0606(13) Uani 1 1 d U . .
C14 C 0.5171(5) 0.3950(4) 0.8643(2) 0.0796(15) Uani 1 1 d U . .
C17 C 0.9645(5) 0.5515(4) 0.8383(2) 0.0788(16) Uani 1 1 d U . .
H17A H 1.0087 0.5068 0.8345 0.095 Uiso 1 1 calc R . .
C24 C 0.9091(5) 0.0688(4) 0.0542(2) 0.0792(16) Uani 1 1 d U . .
H24A H 0.9599 0.0396 0.0408 0.095 Uiso 1 1 calc R . .
C27 C 0.7546(5) 0.1555(4) 0.0938(2) 0.0878(17) Uani 1 1 d U . .
H27A H 0.7034 0.1845 0.1069 0.105 Uiso 1 1 calc R . .
C25 C 0.9275(5) 0.1455(5) 0.0763(2) 0.0942(18) Uani 1 1 d U . .
H25A H 0.9928 0.1695 0.0784 0.113 Uiso 1 1 calc R . .
C26 C 0.8510(6) 0.1889(5) 0.0958(3) 0.0993(19) Uani 1 1 d U . .
H26A H 0.8657 0.2415 0.1104 0.119 Uiso 1 1 calc R . .
C34 C 0.4091(4) 0.6943(4) 0.00274(18) 0.0596(13) Uani 1 1 d U . .
H34A H 0.4591 0.7364 0.0047 0.072 Uiso 1 1 calc R . .
C33 C 0.4263(5) 0.6153(4) -0.0137(2) 0.0808(16) Uani 1 1 d U . .
H33A H 0.4897 0.6025 -0.0230 0.097 Uiso 1 1 calc R . .
C31 C 0.2580(6) 0.5680(4) -0.0041(2) 0.0892(18) Uani 1 1 d U . .
H31A H 0.2082 0.5258 -0.0069 0.107 Uiso 1 1 calc R . .
C32 C 0.3515(6) 0.5540(5) -0.0167(2) 0.0959(19) Uani 1 1 d U . .
H32A H 0.3661 0.5005 -0.0279 0.115 Uiso 1 1 calc R . .
N3 N 0.4378(3) 0.3445(3) 0.87380(18) 0.0814(14) Uani 1 1 d DU . .
H3B H 0.4211 0.3573 0.9037 0.098 Uiso 1 1 calc R . .
H3C H 0.3819 0.3532 0.8507 0.098 Uiso 1 1 calc R . .
C8 C 0.4659(3) 0.2656(3) 0.8731(2) 0.0794(16) Uani 1 1 d DU . .
H8A H 0.4258 0.2192 0.8788 0.095 Uiso 1 1 calc R . .
N8 N 0.7674(3) -0.0374(3) 0.03402(15) 0.0621(11) Uani 1 1 d U . .
H8B H 0.7694 -0.0405 0.0013 0.075 Uiso 1 1 calc R . .
H8C H 0.8029 -0.0817 0.0488 0.075 Uiso 1 1 calc R . .
C42 C 0.8394(5) 0.0401(5) 0.2033(3) 0.0905(18) Uani 1 1 d U . .
H42A H 0.7780 0.0101 0.1957 0.109 Uiso 1 1 calc R . .
C39 C 1.0530(5) -0.0611(4) 0.1658(2) 0.0888(18) Uani 1 1 d U . .
H39A H 1.0878 -0.1035 0.1516 0.107 Uiso 1 1 calc R . .
C37 C 1.0251(6) 0.1334(4) 0.2262(2) 0.0889(18) Uani 1 1 d U . .
H37A H 1.0862 0.1638 0.2333 0.107 Uiso 1 1 calc R . .
C10 C 0.6888(5) 0.3710(5) 0.8476(2) 0.0920(18) Uani 1 1 d U . .
H10B H 0.7429 0.3347 0.8442 0.110 Uiso 1 1 calc R . .
C13 C 0.5261(7) 0.4810(5) 0.8607(3) 0.129(2) Uani 1 1 d U . .
H13A H 0.4730 0.5173 0.8657 0.155 Uiso 1 1 calc R . .
C11 C 0.6965(7) 0.4567(6) 0.8427(3) 0.135(2) Uani 1 1 d U . .
H11B H 0.7571 0.4795 0.8348 0.162 Uiso 1 1 calc R . .
C12 C 0.6168(8) 0.5104(6) 0.8493(4) 0.151(3) Uani 1 1 d U . .
H12B H 0.6254 0.5684 0.8459 0.182 Uiso 1 1 calc R . .
C36 C 0.9353(7) 0.1626(5) 0.2378(3) 0.112(2) Uani 1 1 d U . .
H36A H 0.9340 0.2148 0.2534 0.134 Uiso 1 1 calc R . .
C40 C 0.8446(6) 0.1160(6) 0.2270(3) 0.111(2) Uani 1 1 d U . .
H40A H 0.7847 0.1379 0.2364 0.134 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
In1 Cl4 2.4649(12) . ?
In1 Cl3 2.4801(12) . ?
In1 Cl6 2.5053(11) . ?
In1 Cl5 2.5094(11) . ?
In1 Cl1 2.5361(11) . ?
In1 Cl2 2.5873(11) . ?
In2 Cl11 2.4573(12) . ?
In2 Cl12 2.4574(13) . ?
In2 Cl10 2.5259(12) . ?
In2 Cl8 2.5329(11) . ?
In2 Cl9 2.5488(11) . ?
In2 Cl7 2.5793(11) . ?
N5 C21 1.306(6) . ?
N5 C20 1.389(6) . ?
N2 C1 1.303(6) . ?
N2 C7 1.379(6) . ?
N6 C21 1.292(6) . ?
N6 C15 1.376(6) . ?
C7 C2 1.376(6) . ?
C7 C6 1.377(7) . ?
C20 C19 1.367(6) . ?
C20 C15 1.375(6) . ?
C15 C16 1.381(7) . ?
C1 N1 1.310(6) . ?
N1 C2 1.381(6) . ?
C2 C3 1.376(7) . ?
C19 C18 1.373(7) . ?
C4 C3 1.363(7) . ?
C4 C5 1.381(8) . ?
C6 C5 1.365(8) . ?
C16 C17 1.370(7) . ?
C18 C17 1.356(8) . ?
N10 C29 1.275(8) . ?
N10 C30 1.383(7) . ?
C29 N9 1.316(7) . ?
C30 C35 1.377(7) . ?
C30 C31 1.389(8) . ?
N11 C39 1.287(7) . ?
N11 C41 1.358(7) . ?
C41 C42 1.373(8) . ?
C41 C38 1.376(7) . ?
C23 C24 1.359(7) . ?
C23 C28 1.374(6) . ?
C23 N8 1.376(7) . ?
C28 C27 1.362(8) . ?
C28 N7 1.366(7) . ?
N7 C22 1.293(7) . ?
C22 N8 1.305(6) . ?
N12 C39 1.306(7) . ?
N12 C38 1.372(7) . ?
C38 C37 1.371(8) . ?
N9 C35 1.384(6) . ?
C35 C34 1.372(6) . ?
N4 C8 1.2980(11) . ?
N4 C9 1.363(7) . ?
C9 C14 1.364(7) . ?
C9 C10 1.371(7) . ?
C14 C13 1.369(9) . ?
C14 N3 1.369(7) . ?
C24 C25 1.360(9) . ?
C27 C26 1.365(9) . ?
C25 C26 1.388(9) . ?
C34 C33 1.357(7) . ?
C33 C32 1.373(9) . ?
C31 C32 1.342(9) . ?
N3 C8 1.3000(11) . ?
C42 C40 1.359(10) . ?
C37 C36 1.349(9) . ?
C10 C11 1.365(10) . ?
C13 C12 1.358(11) . ?
C11 C12 1.381(11) . ?
C36 C40 1.393(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
Cl4 In1 Cl3 176.85(4) . . ?
Cl4 In1 Cl6 91.03(4) . . ?
Cl3 In1 Cl6 89.55(4) . . ?
Cl4 In1 Cl5 90.65(4) . . ?
Cl3 In1 Cl5 88.70(4) . . ?
Cl6 In1 Cl5 177.79(4) . . ?
Cl4 In1 Cl1 91.38(4) . . ?
Cl3 In1 Cl1 91.68(4) . . ?
Cl6 In1 Cl1 93.00(4) . . ?
Cl5 In1 Cl1 88.40(4) . . ?
Cl4 In1 Cl2 87.06(4) . . ?
Cl3 In1 Cl2 89.87(4) . . ?
Cl6 In1 Cl2 87.49(4) . . ?
Cl5 In1 Cl2 91.16(4) . . ?
Cl1 In1 Cl2 178.37(4) . . ?
Cl11 In2 Cl12 178.13(5) . . ?
Cl11 In2 Cl10 92.20(5) . . ?
Cl12 In2 Cl10 87.70(5) . . ?
Cl11 In2 Cl8 89.35(5) . . ?
Cl12 In2 Cl8 92.51(5) . . ?
Cl10 In2 Cl8 91.37(4) . . ?
Cl11 In2 Cl9 90.02(4) . . ?
Cl12 In2 Cl9 90.11(4) . . ?
Cl10 In2 Cl9 177.70(4) . . ?
Cl8 In2 Cl9 88.04(4) . . ?
Cl11 In2 Cl7 89.24(4) . . ?
Cl12 In2 Cl7 88.90(4) . . ?
Cl10 In2 Cl7 90.03(4) . . ?
Cl8 In2 Cl7 178.06(4) . . ?
Cl9 In2 Cl7 90.62(4) . . ?
C21 N5 C20 109.6(4) . . ?
C1 N2 C7 109.3(4) . . ?
C21 N6 C15 110.0(4) . . ?
C2 C7 C6 121.1(5) . . ?
C2 C7 N2 106.7(4) . . ?
C6 C7 N2 132.2(5) . . ?
C19 C20 C15 122.2(4) . . ?
C19 C20 N5 132.8(4) . . ?
C15 C20 N5 105.0(4) . . ?
C20 C15 N6 106.2(4) . . ?
C20 C15 C16 121.0(5) . . ?
N6 C15 C16 132.8(5) . . ?
N2 C1 N1 108.8(5) . . ?
N6 C21 N5 109.2(5) . . ?
C1 N1 C2 110.3(4) . . ?
C7 C2 C3 122.5(5) . . ?
C7 C2 N1 104.8(4) . . ?
C3 C2 N1 132.7(5) . . ?
C20 C19 C18 116.4(5) . . ?
C3 C4 C5 122.0(6) . . ?
C4 C3 C2 115.9(5) . . ?
C5 C6 C7 116.5(5) . . ?
C17 C16 C15 116.2(5) . . ?
C6 C5 C4 121.9(5) . . ?
C17 C18 C19 121.8(5) . . ?
C29 N10 C30 110.2(5) . . ?
N10 C29 N9 109.9(6) . . ?
C35 C30 N10 105.5(5) . . ?
C35 C30 C31 119.6(6) . . ?
N10 C30 C31 134.9(6) . . ?
C39 N11 C41 109.9(5) . . ?
N11 C41 C42 132.7(6) . . ?
N11 C41 C38 106.4(5) . . ?
C42 C41 C38 120.9(6) . . ?
C24 C23 C28 123.2(6) . . ?
C24 C23 N8 132.4(5) . . ?
C28 C23 N8 104.5(5) . . ?
C27 C28 N7 133.2(5) . . ?
C27 C28 C23 120.1(6) . . ?
N7 C28 C23 106.6(5) . . ?
C22 N7 C28 109.9(4) . . ?
N7 C22 N8 108.5(5) . . ?
C39 N12 C38 109.5(5) . . ?
C37 C38 N12 131.7(6) . . ?
C37 C38 C41 123.3(6) . . ?
N12 C38 C41 105.0(5) . . ?
C29 N9 C35 108.7(5) . . ?
C34 C35 C30 122.4(5) . . ?
C34 C35 N9 131.8(5) . . ?
C30 C35 N9 105.7(4) . . ?
C8 N4 C9 110.3(4) . . ?
C14 C9 C10 122.7(6) . . ?
C14 C9 N4 105.3(5) . . ?
C10 C9 N4 132.0(6) . . ?
C9 C14 C13 121.5(7) . . ?
C9 C14 N3 106.4(5) . . ?
C13 C14 N3 132.1(7) . . ?
C18 C17 C16 122.4(5) . . ?
C25 C24 C23 116.4(6) . . ?
C28 C27 C26 117.8(6) . . ?
C24 C25 C26 121.4(7) . . ?
C27 C26 C25 121.1(7) . . ?
C33 C34 C35 116.9(5) . . ?
C34 C33 C32 120.9(6) . . ?
C32 C31 C30 117.3(6) . . ?
C31 C32 C33 122.9(7) . . ?
C8 N3 C14 109.3(5) . . ?
N3 C8 N4 108.7(4) . . ?
C22 N8 C23 110.4(5) . . ?
C40 C42 C41 115.6(7) . . ?
N11 C39 N12 109.2(6) . . ?
C36 C37 C38 115.7(7) . . ?
C11 C10 C9 115.6(7) . . ?
C12 C13 C14 116.5(8) . . ?
C10 C11 C12 121.8(8) . . ?
C13 C12 C11 121.9(9) . . ?
C37 C36 C40 121.3(7) . . ?
C42 C40 C36 123.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 2548385'
loop_
_audit_author_name
_audit_author_address
'Yue Wu'
;Liaocheng University
China
;
_audit_update_record             
;
2026-04-22 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 Cl6 In N6 O0 Sb0'
_chemical_formula_weight         687.98

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'
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_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                   13.0041(15)
_cell_length_b                   15.6828(17)
_cell_length_c                   27.062(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.008(3)
_cell_angle_gamma                90.00
_cell_volume                     5450.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7022
_cell_measurement_theta_min      4.803
_cell_measurement_theta_max      54.750

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5824
_exptl_absorpt_correction_T_max  0.7979
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26060
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9586
_reflns_number_gt                6204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0621P)²+3.6800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9586
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.36011(4) 0.20522(3) 0.580771(17) 0.03342(14) Uani 1 1 d . . .
In2 In 0.87434(4) 0.50888(3) 0.630172(17) 0.03480(15) Uani 1 1 d . . .
Cl1 Cl 0.44171(12) 0.09471(10) 0.53184(6) 0.0382(4) Uani 1 1 d . . .
Cl4 Cl 0.27298(12) 0.31854(10) 0.62868(6) 0.0378(4) Uani 1 1 d . . .
Cl12 Cl 0.82300(13) 0.59931(11) 0.70094(6) 0.0390(4) Uani 1 1 d . . .
Cl11 Cl 0.94413(14) 0.63933(10) 0.59169(6) 0.0413(4) Uani 1 1 d . . .
Cl3 Cl 0.42714(14) 0.31719(11) 0.52883(7) 0.0468(5) Uani 1 1 d . . .
Cl6 Cl 0.29637(14) 0.09652(11) 0.63549(7) 0.0500(5) Uani 1 1 d . . .
Cl9 Cl 0.93074(15) 0.42232(11) 0.56099(7) 0.0527(5) Uani 1 1 d . . .
Cl2 Cl 0.52093(14) 0.21930(13) 0.64141(7) 0.0509(5) Uani 1 1 d . . .
Cl5 Cl 0.19718(14) 0.19823(14) 0.52235(7) 0.0560(5) Uani 1 1 d . . .
Cl8 Cl 0.79893(16) 0.37962(12) 0.66551(8) 0.0574(5) Uani 1 1 d . . .
Cl10 Cl 1.04397(14) 0.48514(13) 0.68032(7) 0.0565(5) Uani 1 1 d . . .
Cl7 Cl 0.70324(14) 0.53522(14) 0.58224(7) 0.0587(6) Uani 1 1 d . . .
N1 N 1.0625(6) 0.1570(6) 0.6261(3) 0.087(3) Uani 1 1 d . . .
H1A H 1.1195 0.1486 0.6491 0.104 Uiso 1 1 calc R . .
H1B H 1.0789 0.1452 0.5957 0.104 Uiso 1 1 calc R . .
N3 N 0.7226(5) 0.7550(4) 0.6363(3) 0.0603(18) Uani 1 1 d . . .
H3A H 0.7896 0.7623 0.6501 0.072 Uiso 1 1 calc R . .
H3C H 0.7020 0.7032 0.6452 0.072 Uiso 1 1 calc R . .
N4 N 0.6526(5) 0.8214(4) 0.5724(2) 0.0588(18) Uani 1 1 d . . .
H4A H 0.6361 0.8366 0.5417 0.071 Uiso 1 1 calc R . .
N6 N 0.4556(6) 0.4399(4) 0.6677(3) 0.072(2) Uani 1 1 d . . .
H6A H 0.4399 0.3938 0.6849 0.086 Uiso 1 1 calc R . .
H6B H 0.4186 0.4372 0.6367 0.086 Uiso 1 1 calc R . .
N12 N 0.0464(5) 0.7145(4) 0.6953(2) 0.0587(18) Uani 1 1 d . . .
H12A H 0.0021 0.6924 0.6719 0.070 Uiso 1 1 calc R . .
C15 C 0.1706(6) 0.7936(5) 0.7351(3) 0.0464(19) Uani 1 1 d . . .
N9 N 0.3441(6) 0.8144(6) 0.4697(3) 0.087(3) Uani 1 1 d . . .
H9A H 0.4027 0.8387 0.4679 0.104 Uiso 1 1 calc R . .
N5 N 0.5954(6) 0.5075(5) 0.6862(3) 0.081(2) Uani 1 1 d . . .
H5A H 0.6604 0.5202 0.6895 0.097 Uiso 1 1 calc R . .
C7 C 0.7138(7) 0.7594(6) 0.5874(3) 0.066(2) Uani 1 1 d . . .
H7A H 0.7464 0.7238 0.5671 0.079 Uiso 1 1 calc R . .
N7 N 0.2682(6) 0.4629(5) 0.5343(3) 0.063(2) Uani 1 1 d . . .
H7B H 0.3000 0.4245 0.5198 0.076 Uiso 1 1 calc R . .
N2 N 0.9395(5) 0.2382(4) 0.6374(3) 0.0617(19) Uani 1 1 d . . .
H2A H 0.9052 0.2843 0.6404 0.074 Uiso 1 1 calc R . .
C20 C 0.1146(6) 0.7782(4) 0.6885(3) 0.0437(18) Uani 1 1 d . . .
N10 N 0.2276(5) 0.7193(4) 0.4653(2) 0.0579(18) Uani 1 1 d . . .
H10A H 0.2297 0.6764 0.4875 0.069 Uiso 1 1 calc R . .
H10C H 0.1883 0.7027 0.4366 0.069 Uiso 1 1 calc R . .
C35 C 0.5552(8) 0.4404(7) 0.6650(4) 0.093(4) Uani 1 1 d . . .
H35A H 0.5907 0.3985 0.6501 0.111 Uiso 1 1 calc R . .
N11 N 0.1313(5) 0.7397(4) 0.7667(2) 0.0565(18) Uani 1 1 d . . .
H11A H 0.1823 0.7059 0.7823 0.068 Uiso 1 1 calc R . .
H11C H 0.1049 0.7698 0.7901 0.068 Uiso 1 1 calc R . .
C41 C 0.9031(6) 0.1585(5) 0.6427(3) 0.053(2) Uani 1 1 d . . .
N8 N 0.1512(5) 0.5263(5) 0.5639(3) 0.068(2) Uani 1 1 d . . .
H8A H 0.1308 0.5127 0.5932 0.081 Uiso 1 1 calc R . .
H8B H 0.0984 0.5536 0.5449 0.081 Uiso 1 1 calc R . .
C16 C 0.2499(6) 0.8518(5) 0.7425(3) 0.060(2) Uani 1 1 d . . .
H16A H 0.2891 0.8612 0.7738 0.072 Uiso 1 1 calc R . .
C21 C 0.0576(6) 0.6925(5) 0.7412(3) 0.060(2) Uani 1 1 d . . .
H21A H 0.0199 0.6502 0.7544 0.072 Uiso 1 1 calc R . .
C6 C 0.6615(6) 0.8177(4) 0.6534(3) 0.0415(17) Uani 1 1 d . . .
C42 C 1.0319(8) 0.2351(7) 0.6276(4) 0.076(3) Uani 1 1 d . . .
H42A H 1.0718 0.2824 0.6222 0.092 Uiso 1 1 calc R . .
C12 C 0.0909(6) 0.8065(6) 0.4968(3) 0.057(2) Uani 1 1 d . . .
H12B H 0.0399 0.7646 0.4944 0.068 Uiso 1 1 calc R . .
C13 C 0.1855(6) 0.7914(5) 0.4837(3) 0.0465(19) Uani 1 1 d . . .
C1 C 0.6173(6) 0.8599(4) 0.6112(3) 0.0444(18) Uani 1 1 d . . .
C5 C 0.6450(7) 0.8410(6) 0.6998(3) 0.065(2) Uani 1 1 d . . .
H5B H 0.6768 0.8130 0.7285 0.078 Uiso 1 1 calc R . .
C2 C 0.5520(7) 0.9272(5) 0.6140(4) 0.066(2) Uani 1 1 d . . .
H2B H 0.5218 0.9569 0.5856 0.079 Uiso 1 1 calc R . .
C18 C 0.2115(8) 0.8790(5) 0.6544(4) 0.077(3) Uani 1 1 d . . .
H18A H 0.2277 0.9091 0.6270 0.092 Uiso 1 1 calc R . .
C3 C 0.5338(8) 0.9485(6) 0.6603(5) 0.085(3) Uani 1 1 d . . .
H3B H 0.4881 0.9931 0.6635 0.102 Uiso 1 1 calc R . .
C17 C 0.2677(7) 0.8946(5) 0.7016(4) 0.071(3) Uani 1 1 d . . .
H17A H 0.3194 0.9361 0.7050 0.085 Uiso 1 1 calc R . .
C34 C 0.4305(6) 0.5125(5) 0.6911(3) 0.053(2) Uani 1 1 d . . .
C22 C 0.3116(6) 0.5369(5) 0.5525(3) 0.050(2) Uani 1 1 d . . .
C14 C 0.3224(8) 0.7378(8) 0.4574(4) 0.088(3) Uani 1 1 d . . .
H14A H 0.3669 0.7002 0.4446 0.105 Uiso 1 1 calc R . .
C27 C 0.2369(7) 0.5785(5) 0.5724(3) 0.052(2) Uani 1 1 d . . .
C28 C 0.1741(7) 0.4576(6) 0.5414(3) 0.066(2) Uani 1 1 d . . .
H28A H 0.1293 0.4121 0.5321 0.079 Uiso 1 1 calc R . .
C29 C 0.5215(7) 0.5566(6) 0.7029(3) 0.058(2) Uani 1 1 d . . .
C26 C 0.2533(9) 0.6549(7) 0.5936(4) 0.085(3) Uani 1 1 d . . .
H26A H 0.2008 0.6843 0.6060 0.102 Uiso 1 1 calc R . .
C40 C 0.8110(8) 0.1293(8) 0.6530(4) 0.093(3) Uani 1 1 d . . .
H40A H 0.7564 0.1656 0.6570 0.112 Uiso 1 1 calc R . .
C9 C 0.2435(10) 0.9338(7) 0.5037(4) 0.095(4) Uani 1 1 d . . .
H9B H 0.2936 0.9766 0.5063 0.115 Uiso 1 1 calc R . .
C11 C 0.0750(8) 0.8839(7) 0.5133(3) 0.081(3) Uani 1 1 d . . .
H11B H 0.0110 0.8964 0.5229 0.097 Uiso 1 1 calc R . .
C8 C 0.2608(7) 0.8534(6) 0.4865(3) 0.066(3) Uani 1 1 d . . .
C19 C 0.1341(7) 0.8211(5) 0.6476(3) 0.061(2) Uani 1 1 d . . .
H19A H 0.0957 0.8110 0.6161 0.073 Uiso 1 1 calc R . .
C36 C 0.9815(7) 0.1034(6) 0.6359(4) 0.071(3) Uani 1 1 d . . .
C4 C 0.5787(8) 0.9082(6) 0.7019(4) 0.081(3) Uani 1 1 d . . .
H4B H 0.5643 0.9263 0.7328 0.098 Uiso 1 1 calc R . .
C24 C 0.4266(9) 0.6455(8) 0.5755(4) 0.094(3) Uani 1 1 d . . .
H24A H 0.4916 0.6707 0.5763 0.113 Uiso 1 1 calc R . .
C30 C 0.5260(10) 0.6333(7) 0.7262(4) 0.088(3) Uani 1 1 d . . .
H30A H 0.5881 0.6633 0.7339 0.105 Uiso 1 1 calc R . .
C32 C 0.3466(12) 0.6170(10) 0.7274(5) 0.122(5) Uani 1 1 d . . .
H32A H 0.2868 0.6392 0.7373 0.147 Uiso 1 1 calc R . .
C23 C 0.4089(8) 0.5678(7) 0.5542(4) 0.082(3) Uani 1 1 d . . .
H23A H 0.4605 0.5376 0.5415 0.098 Uiso 1 1 calc R . .
C25 C 0.3517(10) 0.6881(7) 0.5960(4) 0.097(4) Uani 1 1 d . . .
H25A H 0.3676 0.7402 0.6118 0.116 Uiso 1 1 calc R . .
C33 C 0.3399(8) 0.5406(8) 0.7035(5) 0.097(4) Uani 1 1 d . . .
H33A H 0.2780 0.5102 0.6964 0.117 Uiso 1 1 calc R . .
C10 C 0.1484(11) 0.9460(7) 0.5166(4) 0.096(4) Uani 1 1 d . . .
H10B H 0.1324 0.9993 0.5283 0.115 Uiso 1 1 calc R . .
C37 C 0.9717(12) 0.0178(8) 0.6398(6) 0.144(6) Uani 1 1 d . . .
H37A H 1.0243 -0.0194 0.6341 0.173 Uiso 1 1 calc R . .
C31 C 0.4373(15) 0.6634(8) 0.7376(5) 0.125(5) Uani 1 1 d . . .
H31A H 0.4364 0.7166 0.7527 0.150 Uiso 1 1 calc R . .
C39 C 0.8039(13) 0.0456(12) 0.6568(6) 0.156(6) Uani 1 1 d . . .
H39A H 0.7411 0.0230 0.6632 0.187 Uiso 1 1 calc R . .
C38 C 0.8826(16) -0.0100(10) 0.6520(8) 0.180(8) Uani 1 1 d . . .
H38A H 0.8737 -0.0679 0.6575 0.216 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
In1 Cl5 2.4396(18) . ?
In1 Cl2 2.4578(18) . ?
In1 Cl6 2.4841(17) . ?
In1 Cl3 2.4905(17) . ?
In1 Cl1 2.5145(16) . ?
In1 Cl4 2.5657(16) . ?
In2 Cl7 2.4289(19) . ?
In2 Cl10 2.4307(19) . ?
In2 Cl8 2.5059(18) . ?
In2 Cl9 2.5132(18) . ?
In2 Cl11 2.5276(17) . ?
In2 Cl12 2.5544(17) . ?
N1 C42 1.290(11) . ?
N1 C36 1.404(11) . ?
N3 C7 1.311(9) . ?
N3 C6 1.389(8) . ?
N4 C7 1.281(9) . ?
N4 C1 1.351(8) . ?
N6 C35 1.308(11) . ?
N6 C34 1.367(9) . ?
N12 C21 1.275(9) . ?
N12 C20 1.367(9) . ?
C15 N11 1.359(8) . ?
C15 C16 1.369(10) . ?
C15 C20 1.375(10) . ?
N9 C14 1.266(12) . ?
N9 C8 1.381(11) . ?
N5 C35 1.271(11) . ?
N5 C29 1.363(10) . ?
N7 C28 1.272(10) . ?
N7 C22 1.350(10) . ?
N2 C42 1.272(10) . ?
N2 C41 1.352(9) . ?
C20 C19 1.353(10) . ?
N10 C14 1.316(11) . ?
N10 C13 1.383(9) . ?
N11 C21 1.318(9) . ?
C41 C40 1.352(11) . ?
C41 C36 1.370(11) . ?
N8 C28 1.295(10) . ?
N8 C27 1.373(10) . ?
C16 C17 1.344(11) . ?
C6 C5 1.357(10) . ?
C6 C1 1.367(9) . ?
C12 C11 1.320(11) . ?
C12 C13 1.353(10) . ?
C13 C8 1.374(10) . ?
C1 C2 1.364(10) . ?
C5 C4 1.368(12) . ?
C2 C3 1.355(12) . ?
C18 C19 1.347(11) . ?
C18 C17 1.391(12) . ?
C3 C4 1.342(13) . ?
C34 C33 1.350(12) . ?
C34 C29 1.365(10) . ?
C22 C23 1.348(11) . ?
C22 C27 1.350(10) . ?
C27 C26 1.332(12) . ?
C29 C30 1.356(12) . ?
C26 C25 1.373(13) . ?
C40 C39 1.321(17) . ?
C9 C10 1.351(14) . ?
C9 C8 1.375(13) . ?
C11 C10 1.356(14) . ?
C36 C37 1.355(14) . ?
C24 C23 1.353(13) . ?
C24 C25 1.369(14) . ?
C30 C31 1.326(16) . ?
C32 C33 1.357(16) . ?
C32 C31 1.377(17) . ?
C37 C38 1.328(19) . ?
C39 C38 1.37(2) . ?

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
Cl5 In1 Cl2 176.96(7) . . ?
Cl5 In1 Cl6 91.06(7) . . ?
Cl2 In1 Cl6 89.55(7) . . ?
Cl5 In1 Cl3 90.64(7) . . ?
Cl2 In1 Cl3 88.68(7) . . ?
Cl6 In1 Cl3 177.81(7) . . ?
Cl5 In1 Cl1 91.32(6) . . ?
Cl2 In1 Cl1 91.62(6) . . ?
Cl6 In1 Cl1 92.78(6) . . ?
Cl3 In1 Cl1 88.57(6) . . ?
Cl5 In1 Cl4 87.21(6) . . ?
Cl2 In1 Cl4 89.84(6) . . ?
Cl6 In1 Cl4 87.66(6) . . ?
Cl3 In1 Cl4 91.04(6) . . ?
Cl1 In1 Cl4 178.47(6) . . ?
Cl7 In2 Cl10 178.18(7) . . ?
Cl7 In2 Cl8 87.76(7) . . ?
Cl10 In2 Cl8 92.19(7) . . ?
Cl7 In2 Cl9 92.51(7) . . ?
Cl10 In2 Cl9 89.31(7) . . ?
Cl8 In2 Cl9 91.41(6) . . ?
Cl7 In2 Cl11 90.02(7) . . ?
Cl10 In2 Cl11 90.06(6) . . ?
Cl8 In2 Cl11 177.67(7) . . ?
Cl9 In2 Cl11 87.98(6) . . ?
Cl7 In2 Cl12 88.90(6) . . ?
Cl10 In2 Cl12 89.28(6) . . ?
Cl8 In2 Cl12 89.95(6) . . ?
Cl9 In2 Cl12 178.07(6) . . ?
Cl11 In2 Cl12 90.71(6) . . ?
C42 N1 C36 108.5(8) . . ?
C7 N3 C6 109.6(7) . . ?
C7 N4 C1 111.3(7) . . ?
C35 N6 C34 109.3(7) . . ?
C21 N12 C20 110.6(6) . . ?
N11 C15 C16 132.3(7) . . ?
N11 C15 C20 105.7(6) . . ?
C16 C15 C20 121.9(7) . . ?
C14 N9 C8 110.6(8) . . ?
C35 N5 C29 110.9(8) . . ?
N4 C7 N3 108.1(7) . . ?
C28 N7 C22 111.0(8) . . ?
C42 N2 C41 110.1(8) . . ?
C19 C20 N12 133.0(7) . . ?
C19 C20 C15 121.6(7) . . ?
N12 C20 C15 105.4(6) . . ?
C14 N10 C13 108.1(8) . . ?
N5 C35 N6 108.7(9) . . ?
C21 N11 C15 109.5(6) . . ?
C40 C41 N2 132.1(9) . . ?
C40 C41 C36 121.1(9) . . ?
N2 C41 C36 106.8(7) . . ?
C28 N8 C27 109.5(7) . . ?
C17 C16 C15 115.8(8) . . ?
N12 C21 N11 108.8(7) . . ?
C5 C6 C1 122.4(7) . . ?
C5 C6 N3 133.0(7) . . ?
C1 C6 N3 104.5(6) . . ?
N1 C42 N2 110.4(9) . . ?
C11 C12 C13 116.5(8) . . ?
C12 C13 C8 122.1(8) . . ?
C12 C13 N10 131.7(7) . . ?
C8 C13 N10 106.2(8) . . ?
N4 C1 C2 132.7(8) . . ?
N4 C1 C6 106.4(6) . . ?
C2 C1 C6 120.8(7) . . ?
C6 C5 C4 116.0(8) . . ?
C3 C2 C1 116.3(8) . . ?
C19 C18 C17 121.2(9) . . ?
C4 C3 C2 123.0(9) . . ?
C16 C17 C18 122.3(9) . . ?
C33 C34 C29 122.3(9) . . ?
C33 C34 N6 132.0(9) . . ?
C29 C34 N6 105.7(7) . . ?
N7 C22 C23 131.1(8) . . ?
N7 C22 C27 105.9(8) . . ?
C23 C22 C27 122.9(9) . . ?
N9 C14 N10 110.1(10) . . ?
C26 C27 C22 122.0(9) . . ?
C26 C27 N8 132.8(9) . . ?
C22 C27 N8 105.2(8) . . ?
N7 C28 N8 108.3(9) . . ?
C30 C29 N5 132.5(9) . . ?
C30 C29 C34 122.1(9) . . ?
N5 C29 C34 105.4(8) . . ?
C27 C26 C25 116.6(9) . . ?
C39 C40 C41 115.3(12) . . ?
C10 C9 C8 115.0(9) . . ?
C12 C11 C10 122.4(10) . . ?
C9 C8 C13 121.0(10) . . ?
C9 C8 N9 134.1(9) . . ?
C13 C8 N9 104.9(8) . . ?
C18 C19 C20 117.0(8) . . ?
C37 C36 C41 122.2(11) . . ?
C37 C36 N1 133.7(11) . . ?
C41 C36 N1 104.2(8) . . ?
C3 C4 C5 121.5(9) . . ?
C23 C24 C25 121.9(11) . . ?
C31 C30 C29 116.6(12) . . ?
C33 C32 C31 123.5(12) . . ?
C22 C23 C24 115.7(9) . . ?
C26 C25 C24 120.8(11) . . ?
C32 C33 C34 114.4(11) . . ?
C9 C10 C11 123.0(11) . . ?
C38 C37 C36 116.2(13) . . ?
C30 C31 C32 120.9(13) . . ?
C40 C39 C38 124.4(16) . . ?
C37 C38 C39 120.6(16) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.633
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_y_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2548389'
loop_
_audit_author_name
_audit_author_address
'Yue Wu'
;Liaocheng University
China
;
_audit_update_record             
;
2026-04-22 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cl In N O Sb'
_chemical_formula_weight         315.05

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'
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.453(4)
_cell_length_b                   23.232(5)
_cell_length_c                   12.351(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.07(3)
_cell_angle_gamma                90.00
_cell_volume                     5004.6(17)
_cell_formula_units_Z            34
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4726
_exptl_absorpt_coefficient_mu    8.827
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31274
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         29.40
_reflns_number_total             12856
_reflns_number_gt                6312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1333P)²+25.2808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12856
_refine_ls_number_parameters     540
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2936
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      14.621
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.0071(6) 0.6308(4) 0.6541(8) 0.037(3) Uani 1 1 d D . .
Sb1 Sb 0.5118(6) 0.9333(5) 0.1132(8) 0.046(3) Uani 1 1 d . . .
Cl2 Cl 0.1509(19) 0.6260(16) 0.659(3) 0.044(8) Uani 1 1 d . . .
Cl5 Cl -0.1383(19) 0.6316(15) 0.633(3) 0.040(8) Uani 1 1 d . . .
Cl10 Cl 0.367(2) 0.932(2) 0.129(4) 0.066(12) Uani 1 1 d D . .
Cl8 Cl 0.665(2) 0.9279(19) 0.110(4) 0.063(11) Uani 1 1 d D . .
Cl3 Cl 0.009(2) 0.6186(17) 0.454(3) 0.047(9) Uani 1 1 d . . .
Cl4 Cl -0.003(2) 0.5254(16) 0.685(4) 0.056(10) Uani 1 1 d . . .
Cl1 Cl 0.009(2) 0.7362(15) 0.632(3) 0.053(10) Uani 1 1 d . . .
Cl6 Cl 0.004(2) 0.6467(19) 0.853(3) 0.056(10) Uani 1 1 d . . .
Cl11 Cl 0.511(3) 0.831(2) 0.107(4) 0.072(13) Uani 1 1 d . . .
Cl7 Cl 0.526(3) 0.932(3) 0.305(4) 0.092(18) Uani 1 1 d . . .
N9 N 0.185(8) 0.790(6) 0.965(11) 0.06(4) Uani 1 1 d . . .
H9A H 0.1851 0.7815 1.0365 0.069 Uiso 1 1 calc R . .
H9C H 0.1738 0.8271 0.9562 0.069 Uiso 1 1 calc R . .
N2 N 0.846(8) 0.700(6) 0.412(11) 0.06(3) Uani 1 1 d . . .
H2A H 0.8630 0.6770 0.4610 0.066 Uiso 1 1 calc R . .
N3 N 0.297(9) 0.574(6) 0.346(14) 0.07(4) Uani 1 1 d . . .
H3A H 0.3458 0.5707 0.3553 0.081 Uiso 1 1 calc R . .
C33 C 0.242(9) 0.737(7) 0.845(12) 0.05(4) Uani 1 1 d . . .
C3 C 0.771(9) 0.717(7) 0.395(12) 0.05(4) Uani 1 1 d . . .
N10 N 0.166(7) 0.727(6) 0.841(12) 0.06(4) Uani 1 1 d . . .
H10A H 0.1425 0.7029 0.7977 0.071 Uiso 1 1 calc R . .
N1 N 0.845(8) 0.759(6) 0.282(12) 0.06(4) Uani 1 1 d . . .
H1A H 0.8481 0.7494 0.2117 0.073 Uiso 1 1 calc R . .
H1C H 0.8611 0.7959 0.2896 0.073 Uiso 1 1 calc R . .
C32 C 0.255(9) 0.778(6) 0.925(12) 0.04(3) Uani 1 1 d . . .
N4 N 0.179(9) 0.567(7) 0.375(12) 0.07(4) Uani 1 1 d . . .
H4A H 0.1550 0.5880 0.4249 0.086 Uiso 1 1 calc R . .
H4C H 0.1521 0.5344 0.3638 0.086 Uiso 1 1 calc R . .
C18 C 0.259(10) 0.602(7) 0.260(14) 0.05(4) Uani 1 1 d . . .
N8 N 0.227(11) 0.067(6) 0.182(12) 0.07(5) Uani 1 1 d . . .
H8A H 0.2027 0.0494 0.1295 0.086 Uiso 1 1 calc R . .
C2 C 0.771(9) 0.756(7) 0.311(13) 0.05(4) Uani 1 1 d . . .
C11 C 0.205(10) 0.504(7) 0.016(13) 0.05(4) Uani 1 1 d . . .
C34 C 0.134(11) 0.758(9) 0.912(16) 0.07(5) Uani 1 1 d . . .
H34A H 0.0816 0.7576 0.9251 0.080 Uiso 1 1 calc R . .
C20 C 0.181(10) 0.597(7) 0.281(13) 0.05(4) Uani 1 1 d . . .
N7 N 0.319(11) 0.101(9) 0.276(16) 0.10(6) Uani 1 1 d . . .
H7A H 0.3439 0.1339 0.2586 0.116 Uiso 1 1 calc R . .
H7C H 0.3508 0.0800 0.3188 0.116 Uiso 1 1 calc R . .
C21 C 0.247(12) 0.555(8) 0.411(16) 0.07(5) Uani 1 1 d . . .
H21A H 0.2580 0.5345 0.4742 0.085 Uiso 1 1 calc R . .
C22 C 0.193(10) 0.093(7) 0.270(13) 0.05(4) Uani 1 1 d . . .
C10 C 0.199(11) 0.533(8) -0.080(15) 0.07(5) Uani 1 1 d . . .
H10B H 0.1520 0.5439 -0.1121 0.079 Uiso 1 1 calc R . .
C23 C 0.119(11) 0.098(8) 0.296(15) 0.06(5) Uani 1 1 d . . .
H23A H 0.0795 0.0835 0.2527 0.075 Uiso 1 1 calc R . .
C19 C 0.127(11) 0.621(10) 0.214(16) 0.08(6) Uani 1 1 d . . .
H19A H 0.0751 0.6192 0.2308 0.092 Uiso 1 1 calc R . .
N6 N 0.154(13) 0.483(9) 0.087(19) 0.11(8) Uani 1 1 d . . .
H6A H 0.1254 0.5131 0.1101 0.136 Uiso 1 1 calc R . .
H6C H 0.1215 0.4591 0.0509 0.136 Uiso 1 1 calc R . .
C17 C 0.283(13) 0.629(8) 0.170(19) 0.08(6) Uani 1 1 d . . .
H17A H 0.3346 0.6331 0.1558 0.093 Uiso 1 1 calc R . .
C12 C 0.273(13) 0.491(8) 0.064(15) 0.07(5) Uani 1 1 d . . .
C27 C 0.253(11) 0.115(8) 0.331(15) 0.06(5) Uani 1 1 d . . .
C7 C 0.706(11) 0.782(9) 0.274(16) 0.07(5) Uani 1 1 d . . .
H7B H 0.7064 0.8091 0.2187 0.088 Uiso 1 1 calc R . .
C26 C 0.242(13) 0.144(9) 0.425(17) 0.08(6) Uani 1 1 d . . .
H26A H 0.2816 0.1601 0.4667 0.096 Uiso 1 1 calc R . .
C28 C 0.304(11) 0.715(8) 0.787(15) 0.07(5) Uani 1 1 d . . .
H28A H 0.2960 0.6861 0.7354 0.082 Uiso 1 1 calc R . .
C4 C 0.704(13) 0.702(10) 0.445(16) 0.08(6) Uani 1 1 d . . .
H4B H 0.7029 0.6752 0.5005 0.095 Uiso 1 1 calc R . .
C16 C 0.228(17) 0.651(9) 0.102(18) 0.09(7) Uani 1 1 d . . .
H16A H 0.2415 0.6695 0.0394 0.111 Uiso 1 1 calc R . .
N5 N 0.256(18) 0.463(8) 0.158(16) 0.13(11) Uani 1 1 d D . .
H5A H 0.2897 0.4510 0.2051 0.157 Uiso 1 1 calc R . .
C31 C 0.327(11) 0.799(9) 0.951(16) 0.07(5) Uani 1 1 d . . .
H31A H 0.3353 0.8259 1.0058 0.086 Uiso 1 1 calc R . .
C1 C 0.887(11) 0.725(8) 0.343(16) 0.06(5) Uani 1 1 d . . .
H1B H 0.9392 0.7197 0.3362 0.078 Uiso 1 1 calc R . .
C24 C 0.106(12) 0.127(8) 0.391(16) 0.07(5) Uani 1 1 d . . .
H24A H 0.0558 0.1314 0.4128 0.083 Uiso 1 1 calc R . .
C29 C 0.374(12) 0.736(10) 0.811(19) 0.08(6) Uani 1 1 d . . .
H29A H 0.4154 0.7235 0.7726 0.101 Uiso 1 1 calc R . .
C25 C 0.164(14) 0.149(9) 0.454(18) 0.08(6) Uani 1 1 d . . .
H25A H 0.1532 0.1679 0.5181 0.097 Uiso 1 1 calc R . .
C35 C 0.300(13) 0.073(10) 0.189(19) 0.08(6) Uani 1 1 d . . .
H35A H 0.3338 0.0591 0.1397 0.101 Uiso 1 1 calc R . .
C15 C 0.148(15) 0.645(10) 0.126(18) 0.09(8) Uani 1 1 d . . .
H15A H 0.1112 0.6587 0.0770 0.111 Uiso 1 1 calc R . .
C6 C 0.640(13) 0.768(12) 0.32(2) 0.10(8) Uani 1 1 d . . .
H6B H 0.5947 0.7857 0.2986 0.120 Uiso 1 1 calc R . .
C30 C 0.386(12) 0.777(11) 0.89(2) 0.09(7) Uani 1 1 d . . .
H30A H 0.4353 0.7901 0.9050 0.110 Uiso 1 1 calc R . .
C5 C 0.640(13) 0.729(13) 0.41(2) 0.10(8) Uani 1 1 d . . .
H5B H 0.5938 0.7205 0.4364 0.123 Uiso 1 1 calc R . .
C9 C 0.264(15) 0.546(9) -0.124(18) 0.08(6) Uani 1 1 d . . .
H9B H 0.2617 0.5646 -0.1903 0.101 Uiso 1 1 calc R . .
C13 C 0.342(13) 0.507(11) 0.01(2) 0.10(8) Uani 1 1 d . . .
H13A H 0.3901 0.4981 0.0403 0.115 Uiso 1 1 calc R . .
C8 C 0.333(16) 0.534(12) -0.08(2) 0.10(8) Uani 1 1 d . . .
H8B H 0.3758 0.5446 -0.1171 0.121 Uiso 1 1 calc R . .
C14 C 0.18(2) 0.457(15) 0.17(3) 0.14(18) Uani 1 1 d D . .
H14A H 0.1586 0.4383 0.2237 0.174 Uiso 1 1 calc R . .
Cl9 Cl 0.477(3) 0.934(2) 0.865(4) 0.072(13) Uani 1 1 d . . .
O1 O 0.129(7) 0.013(6) 0.033(10) 0.07(3) Uani 1 1 d D . .
H1 H 0.1(2) -0.02(10) 0.1(6) 1(4) Uiso 1 1 d D . .
H2 H 0.09(16) 0.04(16) 0.0(5) 0(3) Uiso 1 1 d 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
In1 Cl1 2.46(4) . ?
In1 Cl6 2.48(4) . ?
In1 Cl4 2.49(4) . ?
In1 Cl3 2.49(4) . ?
In1 Cl2 2.51(3) . ?
In1 Cl5 2.54(3) . ?
Sb1 Cl7 2.38(5) . ?
Sb1 Cl11 2.38(5) . ?
Sb1 Cl10 2.53(4) . ?
Sb1 Cl8 2.69(4) . ?
N9 C34 1.3(2) . ?
N9 C32 1.36(19) . ?
N2 C1 1.3(2) . ?
N2 C3 1.4(2) . ?
N3 C21 1.3(2) . ?
N3 C18 1.4(2) . ?
C33 N10 1.36(19) . ?
C33 C32 1.4(2) . ?
C33 C28 1.4(2) . ?
C3 C2 1.4(2) . ?
C3 C4 1.4(2) . ?
N10 C34 1.3(2) . ?
N1 C1 1.3(2) . ?
N1 C2 1.3(2) . ?
C32 C31 1.4(2) . ?
N4 C21 1.3(2) . ?
N4 C20 1.4(2) . ?
C18 C17 1.4(3) . ?
C18 C20 1.4(2) . ?
N8 C35 1.3(3) . ?
N8 C22 1.4(2) . ?
C2 C7 1.4(2) . ?
C11 C12 1.3(2) . ?
C11 N6 1.4(2) . ?
C11 C10 1.4(2) . ?
C20 C19 1.4(2) . ?
N7 C35 1.3(3) . ?
N7 C27 1.4(2) . ?
C22 C23 1.3(2) . ?
C22 C27 1.4(2) . ?
C10 C9 1.3(3) . ?
C23 C24 1.4(3) . ?
C19 C15 1.3(3) . ?
N6 C14 1.3(3) . ?
C17 C16 1.3(3) . ?
C12 N5 1.4(3) . ?
C12 C13 1.4(3) . ?
C27 C26 1.4(3) . ?
C7 C6 1.3(3) . ?
C26 C25 1.4(3) . ?
C28 C29 1.3(3) . ?
C4 C5 1.4(3) . ?
C16 C15 1.4(3) . ?
N5 C14 1.28(14) . ?
C31 C30 1.4(3) . ?
C24 C25 1.4(3) . ?
C29 C30 1.4(3) . ?
C6 C5 1.4(3) . ?
C9 C8 1.3(3) . ?
C13 C8 1.3(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 In1 Cl6 87.9(15) . . ?
Cl1 In1 Cl4 175.9(14) . . ?
Cl6 In1 Cl4 89.6(15) . . ?
Cl1 In1 Cl3 90.0(14) . . ?
Cl6 In1 Cl3 177.9(14) . . ?
Cl4 In1 Cl3 92.4(14) . . ?
Cl1 In1 Cl2 91.8(13) . . ?
Cl6 In1 Cl2 92.2(13) . . ?
Cl4 In1 Cl2 91.6(13) . . ?
Cl3 In1 Cl2 88.5(12) . . ?
Cl1 In1 Cl5 89.8(13) . . ?
Cl6 In1 Cl5 92.4(13) . . ?
Cl4 In1 Cl5 86.9(13) . . ?
Cl3 In1 Cl5 86.9(12) . . ?
Cl2 In1 Cl5 175.1(12) . . ?
Cl7 Sb1 Cl11 91(2) . . ?
Cl7 Sb1 Cl10 89.6(18) . . ?
Cl11 Sb1 Cl10 89.2(17) . . ?
Cl7 Sb1 Cl8 86.8(18) . . ?
Cl11 Sb1 Cl8 87.6(15) . . ?
Cl10 Sb1 Cl8 175.1(16) . . ?
C34 N9 C32 108(10) . . ?
C1 N2 C3 109(10) . . ?
C21 N3 C18 108(10) . . ?
N10 C33 C32 106(10) . . ?
N10 C33 C28 133(10) . . ?
C32 C33 C28 121(10) . . ?
C2 C3 C4 121(10) . . ?
C2 C3 N2 106(10) . . ?
C4 C3 N2 133(10) . . ?
C34 N10 C33 109(10) . . ?
C1 N1 C2 109(10) . . ?
N9 C32 C31 132(10) . . ?
N9 C32 C33 107(10) . . ?
C31 C32 C33 122(10) . . ?
C21 N4 C20 111(10) . . ?
C17 C18 N3 134(10) . . ?
C17 C18 C20 121(10) . . ?
N3 C18 C20 106(10) . . ?
C35 N8 C22 110(10) . . ?
N1 C2 C7 132(10) . . ?
N1 C2 C3 106(10) . . ?
C7 C2 C3 122(10) . . ?
C12 C11 N6 103(10) . . ?
C12 C11 C10 122(10) . . ?
N6 C11 C10 134(10) . . ?
N10 C34 N9 111(10) . . ?
N4 C20 C19 133(10) . . ?
N4 C20 C18 105(10) . . ?
C19 C20 C18 122(10) . . ?
C35 N7 C27 109(10) . . ?
N4 C21 N3 111(10) . . ?
C23 C22 C27 124(10) . . ?
C23 C22 N8 132(10) . . ?
C27 C22 N8 104(10) . . ?
C9 C10 C11 115(10) . . ?
C22 C23 C24 117(10) . . ?
C15 C19 C20 118(10) . . ?
C14 N6 C11 115(10) . . ?
C16 C17 C18 117(10) . . ?
C11 C12 N5 105(10) . . ?
C11 C12 C13 119(10) . . ?
N5 C12 C13 136(10) . . ?
C26 C27 C22 121(10) . . ?
C26 C27 N7 133(10) . . ?
C22 C27 N7 106(10) . . ?
C6 C7 C2 117(10) . . ?
C27 C26 C25 116(10) . . ?
C29 C28 C33 117(10) . . ?
C5 C4 C3 115(10) . . ?
C17 C16 C15 121(10) . . ?
C14 N5 C12 113(10) . . ?
C32 C31 C30 116(10) . . ?
N2 C1 N1 110(10) . . ?
C25 C24 C23 121(10) . . ?
C28 C29 C30 122(10) . . ?
C24 C25 C26 122(10) . . ?
N8 C35 N7 111(10) . . ?
C19 C15 C16 122(10) . . ?
C7 C6 C5 121(10) . . ?
C29 C30 C31 123(10) . . ?
C4 C5 C6 124(10) . . ?
C10 C9 C8 125(10) . . ?
C8 C13 C12 116(10) . . ?
C13 C8 C9 122(10) . . ?
N5 C14 N6 104(10) . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        29.40
_diffrn_measured_fraction_theta_full 0.932
_refine_diff_density_max         2.843
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.227
