#------------------------------------------------------------------------------
#$Date: 2026-06-05 01:06:38 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306220 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7252082
loop_
_publ_author_name
'Feng, Xue-Jian'
'Hao, Jing-Xuan'
'Wang, Meng-Qi'
'Pan, Xin-Xin'
'Zhang, Meng-Yuan'
'Hao, Hao-Yu'
'Guo, Dian-Hao'
'Zhang, Qi'
'Wu, Yue'
_publ_section_title
;
 Doping concentration-dependent structural evolution and blue shift in
 indium-based organic--inorganic halide hybrids
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00328A
_journal_year                    2026
_chemical_formula_sum            'C21 H24 Cl6 In N6'
_chemical_formula_weight         687.98
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2026-04-22 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.928(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1327(5)
_cell_length_b                   15.7996(6)
_cell_length_c                   27.3097(10)
_cell_measurement_reflns_used    10648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0050
_cell_measurement_theta_min      3.9670
_cell_volume                     5597.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9843
_refine_ls_number_restraints     824
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+3.4778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                7493
_reflns_number_total             9843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6ce00328a2.cif
_cod_data_source_block           w
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7252082
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'
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 . .
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'
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) . . ?
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) . ?
