# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2069896'
loop_
_audit_author_name
_audit_author_address
'Amey P Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2021-03-12 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 In N6 Se3'
_chemical_formula_weight         673.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9248(2)
_cell_length_b                   14.9880(2)
_cell_length_c                   22.0289(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4927.71(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18685
_cell_measurement_theta_min      3.5950
_cell_measurement_theta_max      76.5920

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    12.853
_shelx_estimated_absorpt_T_min   0.249
_shelx_estimated_absorpt_T_max   0.360
_exptl_absorpt_correction_T_min  0.13463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.327
_oxdiff_exptl_absorpt_empirical_full_max 3.195
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22624
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.014
_diffrn_reflns_theta_max         76.925
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0995131000
_diffrn_orient_matrix_UB_12      -0.0124088000
_diffrn_orient_matrix_UB_13      -0.0165795000
_diffrn_orient_matrix_UB_21      0.0229355000
_diffrn_orient_matrix_UB_22      -0.0129685000
_diffrn_orient_matrix_UB_23      0.0676079000
_diffrn_orient_matrix_UB_31      -0.0150803000
_diffrn_orient_matrix_UB_32      -0.1012130000
_diffrn_orient_matrix_UB_33      -0.0066087000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -75.00   0.50    0.99    --  -48.29-123.00  62.00   86
  2  ω   -118.00 -91.00   0.50    0.99    --  -48.29-149.00-100.00   54
  3  ω     48.00  73.00   0.50    0.99    --   48.29-123.00  62.00   50
  4  ω     64.00  89.00   0.50    4.50    --  107.39-149.00-100.00   50
  5  ω     66.00 110.00   0.50    4.50    --  107.39-123.00  62.00   88
  6  ω     84.00 145.00   0.50    4.50    --  107.39 149.00 -53.00  122
  7  ω    -20.00  23.00   0.50    0.99    --  -48.29  19.00-180.00   86
  8  ω   -112.00 -75.00   0.50    0.99    --  -48.29-125.00 120.00   74
  9  ω    -17.00   8.00   0.50    0.99    --  -48.29  19.00 -90.00   50
 10  ω    -20.00  21.00   0.50    0.99    --  -48.29  19.00 -60.00   82
 11  ω    -42.00 -17.00   0.50    4.50    --  -86.25  37.00 -30.00   50
 12  ω    -42.00 -14.00   0.50    4.50    --  -86.25  37.00 -90.00   56
 13  ω    -41.00 -16.00   0.50    4.50    --  -86.25  37.00 -60.00   50
 14  ω    -41.00 -16.00   0.50    4.50    --  -86.25  37.00   0.00   50
 15  ω     98.00 123.00   0.50    4.50    --  107.39 125.00  60.00   50
 16  ω    114.00 170.00   0.50    4.50    --  107.39  19.00 150.00  112
 17  ω     35.00  63.00   0.50    4.50    --  107.39 -57.00  60.00   56
 18  ω     41.00  66.00   0.50    4.50    --  107.39 -57.00-180.00   50
 19  ω     43.00  99.00   0.50    4.50    --  107.39 -77.00  30.00  112
 20  ω    147.00 173.00   0.50    4.50    --  107.39 125.00  60.00   52
 21  ω     38.00  63.00   0.50    4.50    --  107.39 -57.00  30.00   50
 22  ω     36.00  62.00   0.50    4.50    --  107.39 -57.00-120.00   52
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01140c1adf916017c7d541fcd34bce322c000291d39
;
_diffrn_oxdiff_digest_hkl        
;
013ba77f3fc972b1a2836e5d78a6458475ade4
;
_reflns_number_total             5013
_reflns_number_gt                4648
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'OLEX 1.2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0933P)²+3.6640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5013
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7807(3) 0.5138(3) 0.7652(2) 0.0607(10) Uani 1 1 d . . . . .
C2 C 0.6531(4) 0.5973(5) 0.7656(3) 0.0820(15) Uani 1 1 d . . . . .
C3 C 0.6334(5) 0.5626(4) 0.8220(3) 0.0836(16) Uani 1 1 d . . . . .
H3 H 0.581765 0.579828 0.842467 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6917(4) 0.5019(4) 0.8475(2) 0.0735(13) Uani 1 1 d . . . . .
C5 C 0.5913(6) 0.6611(7) 0.7346(4) 0.128(4) Uani 1 1 d . . . . .
H5A H 0.593849 0.651718 0.691538 0.191 Uiso 1 1 calc R U . . .
H5B H 0.609065 0.721135 0.743763 0.191 Uiso 1 1 calc R U . . .
H5C H 0.531168 0.651336 0.748642 0.191 Uiso 1 1 calc R U . . .
C6 C 0.6738(5) 0.4577(6) 0.9079(3) 0.104(2) Uani 1 1 d . . . . .
H6A H 0.724831 0.422554 0.919410 0.156 Uiso 1 1 calc R U . . .
H6B H 0.622142 0.419912 0.904551 0.156 Uiso 1 1 calc R U . . .
H6C H 0.663128 0.502599 0.938141 0.156 Uiso 1 1 calc R U . . .
C7 C 0.7020(3) 0.4655(3) 0.5460(2) 0.0606(10) Uani 1 1 d . . . . .
C8 C 0.8081(4) 0.3553(3) 0.5458(2) 0.0633(11) Uani 1 1 d . . . . .
C9 C 0.7591(4) 0.3131(3) 0.5013(3) 0.0817(16) Uani 1 1 d . . . . .
H9 H 0.778816 0.259516 0.484760 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6799(5) 0.3519(4) 0.4814(3) 0.0829(17) Uani 1 1 d . . . . .
C11 C 0.8930(4) 0.3199(4) 0.5710(3) 0.0750(13) Uani 1 1 d . . . . .
H11A H 0.939610 0.363463 0.566046 0.113 Uiso 1 1 calc R U . . .
H11B H 0.909181 0.266190 0.549945 0.113 Uiso 1 1 calc R U . . .
H11C H 0.885330 0.307131 0.613407 0.113 Uiso 1 1 calc R U . . .
C12 C 0.6243(7) 0.3107(6) 0.4324(4) 0.127(3) Uani 1 1 d . . . . .
H12A H 0.564327 0.333539 0.434741 0.190 Uiso 1 1 calc R U . . .
H12B H 0.623376 0.247137 0.437575 0.190 Uiso 1 1 calc R U . . .
H12C H 0.649577 0.325084 0.393567 0.190 Uiso 1 1 calc R U . . .
C13 C 0.9427(3) 0.7052(3) 0.5935(2) 0.0586(10) Uani 1 1 d . . . . .
C14 C 0.8809(4) 0.7833(3) 0.6728(2) 0.0690(12) Uani 1 1 d . . . . .
C15 C 0.9361(4) 0.8543(3) 0.6573(3) 0.0777(14) Uani 1 1 d . . . . .
H15 H 0.934634 0.906734 0.679841 0.093 Uiso 1 1 calc R U . . .
C16 C 0.9926(4) 0.8466(3) 0.6088(2) 0.0710(12) Uani 1 1 d . . . . .
C17 C 0.8175(6) 0.7856(5) 0.7249(4) 0.115(3) Uani 1 1 d . . . . .
H17A H 0.757989 0.796824 0.710331 0.173 Uiso 1 1 calc R U . . .
H17B H 0.834837 0.832076 0.752501 0.173 Uiso 1 1 calc R U . . .
H17C H 0.818863 0.729192 0.745630 0.173 Uiso 1 1 calc R U . . .
C18 C 1.0500(6) 0.9223(5) 0.5885(4) 0.106(2) Uani 1 1 d . . . . .
H18A H 1.101606 0.926569 0.614274 0.159 Uiso 1 1 calc R U . . .
H18B H 1.016362 0.976835 0.590626 0.159 Uiso 1 1 calc R U . . .
H18C H 1.068850 0.912304 0.547359 0.159 Uiso 1 1 calc R U . . .
In1 In 0.82161(2) 0.56138(2) 0.63071(2) 0.05725(15) Uani 1 1 d . . . . .
N1 N 0.7284(3) 0.5725(3) 0.7371(2) 0.0736(11) Uani 1 1 d . . . . .
N2 N 0.7661(3) 0.4757(3) 0.81889(17) 0.0663(10) Uani 1 1 d . . . . .
N3 N 0.7778(3) 0.4327(2) 0.56891(17) 0.0557(8) Uani 1 1 d . . . . .
N4 N 0.6512(4) 0.4290(3) 0.5037(2) 0.0744(11) Uani 1 1 d . . . . .
N5 N 0.8840(3) 0.7071(3) 0.63970(17) 0.0593(8) Uani 1 1 d . . . . .
N6 N 0.9975(3) 0.7709(3) 0.57687(19) 0.0672(10) Uani 1 1 d . . . . .
Se1 Se 0.88578(4) 0.47822(4) 0.72208(2) 0.0731(2) Uani 1 1 d . . . . .
Se2 Se 0.66792(4) 0.57783(4) 0.57884(3) 0.0799(2) Uani 1 1 d . . . . .
Se3 Se 0.94646(4) 0.59513(4) 0.55089(2) 0.06799(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(7) . ?
C1 N2 1.332(5) . ?
C1 Se1 1.909(5) . ?
C2 N1 1.340(8) . ?
C2 C3 1.379(8) . ?
C2 C5 1.493(10) . ?
C3 C4 1.378(10) . ?
C3 H3 0.9300 . ?
C4 N2 1.336(7) . ?
C4 C6 1.509(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N4 1.320(7) . ?
C7 N3 1.332(6) . ?
C7 Se2 1.902(5) . ?
C8 N3 1.346(6) . ?
C8 C9 1.377(8) . ?
C8 C11 1.482(8) . ?
C9 C10 1.388(9) . ?
C9 H9 0.9300 . ?
C10 N4 1.328(8) . ?
C10 C12 1.494(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N6 1.331(6) . ?
C13 N5 1.343(6) . ?
C13 Se3 1.898(5) . ?
C14 N5 1.355(6) . ?
C14 C15 1.387(8) . ?
C14 C17 1.490(9) . ?
C15 C16 1.366(9) . ?
C15 H15 0.9300 . ?
C16 N6 1.337(7) . ?
C16 C18 1.491(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
In1 N5 2.383(4) . ?
In1 N3 2.449(4) . ?
In1 Se1 2.5540(6) . ?
In1 Se2 2.5744(7) . ?
In1 Se3 2.6115(6) . ?

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
N1 C1 N2 126.9(5) . . ?
N1 C1 Se1 115.8(3) . . ?
N2 C1 Se1 117.2(4) . . ?
N1 C2 C3 119.7(6) . . ?
N1 C2 C5 118.9(6) . . ?
C3 C2 C5 121.4(6) . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
N2 C4 C3 121.7(5) . . ?
N2 C4 C6 115.7(6) . . ?
C3 C4 C6 122.5(6) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N3 127.0(5) . . ?
N4 C7 Se2 118.8(4) . . ?
N3 C7 Se2 114.2(3) . . ?
N3 C8 C9 119.1(5) . . ?
N3 C8 C11 117.0(5) . . ?
C9 C8 C11 123.9(5) . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N4 C10 C9 121.5(5) . . ?
N4 C10 C12 116.6(6) . . ?
C9 C10 C12 121.9(6) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N5 126.3(4) . . ?
N6 C13 Se3 119.3(4) . . ?
N5 C13 Se3 114.4(3) . . ?
N5 C14 C15 119.6(5) . . ?
N5 C14 C17 117.1(5) . . ?
C15 C14 C17 123.3(5) . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N6 C16 C15 121.1(5) . . ?
N6 C16 C18 117.2(6) . . ?
C15 C16 C18 121.7(6) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 In1 N3 150.72(13) . . ?
N5 In1 Se1 103.60(9) . . ?
N3 In1 Se1 98.86(9) . . ?
N5 In1 Se2 107.30(10) . . ?
N3 In1 Se2 65.85(9) . . ?
Se1 In1 Se2 136.94(3) . . ?
N5 In1 Se3 66.39(10) . . ?
N3 In1 Se3 88.21(9) . . ?
Se1 In1 Se3 110.95(2) . . ?
Se2 In1 Se3 108.57(2) . . ?
C1 N1 C2 117.3(5) . . ?
C1 N2 C4 115.5(5) . . ?
C7 N3 C8 117.4(4) . . ?
C7 N3 In1 98.4(3) . . ?
C8 N3 In1 143.1(4) . . ?
C7 N4 C10 115.9(5) . . ?
C13 N5 C14 116.6(4) . . ?
C13 N5 In1 99.9(3) . . ?
C14 N5 In1 143.5(4) . . ?
C13 N6 C16 116.7(4) . . ?
C1 Se1 In1 87.01(14) . . ?
C7 Se2 In1 81.12(15) . . ?
C13 Se3 In1 79.31(14) . . ?

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
N1 C2 C3 C4 -0.8(11) . . . . ?
C5 C2 C3 C4 178.0(8) . . . . ?
C2 C3 C4 N2 -0.4(10) . . . . ?
C2 C3 C4 C6 -177.5(7) . . . . ?
N3 C8 C9 C10 0.1(8) . . . . ?
C11 C8 C9 C10 179.4(5) . . . . ?
C8 C9 C10 N4 1.0(10) . . . . ?
C8 C9 C10 C12 178.9(7) . . . . ?
N5 C14 C15 C16 0.3(9) . . . . ?
C17 C14 C15 C16 179.8(7) . . . . ?
C14 C15 C16 N6 -1.8(9) . . . . ?
C14 C15 C16 C18 176.9(6) . . . . ?
N2 C1 N1 C2 0.8(8) . . . . ?
Se1 C1 N1 C2 178.6(5) . . . . ?
C3 C2 N1 C1 0.6(10) . . . . ?
C5 C2 N1 C1 -178.2(7) . . . . ?
N1 C1 N2 C4 -1.9(8) . . . . ?
Se1 C1 N2 C4 -179.7(4) . . . . ?
C3 C4 N2 C1 1.7(8) . . . . ?
C6 C4 N2 C1 178.9(6) . . . . ?
N4 C7 N3 C8 2.1(8) . . . . ?
Se2 C7 N3 C8 -177.2(3) . . . . ?
N4 C7 N3 In1 172.9(5) . . . . ?
Se2 C7 N3 In1 -6.3(3) . . . . ?
C9 C8 N3 C7 -1.5(7) . . . . ?
C11 C8 N3 C7 179.2(4) . . . . ?
C9 C8 N3 In1 -166.3(4) . . . . ?
C11 C8 N3 In1 14.4(7) . . . . ?
N3 C7 N4 C10 -1.0(9) . . . . ?
Se2 C7 N4 C10 178.2(4) . . . . ?
C9 C10 N4 C7 -0.6(9) . . . . ?
C12 C10 N4 C7 -178.6(7) . . . . ?
N6 C13 N5 C14 -0.4(7) . . . . ?
Se3 C13 N5 C14 177.9(4) . . . . ?
N6 C13 N5 In1 180.0(4) . . . . ?
Se3 C13 N5 In1 -1.6(3) . . . . ?
C15 C14 N5 C13 0.8(8) . . . . ?
C17 C14 N5 C13 -178.7(6) . . . . ?
C15 C14 N5 In1 -179.9(4) . . . . ?
C17 C14 N5 In1 0.5(10) . . . . ?
N5 C13 N6 C16 -1.0(7) . . . . ?
Se3 C13 N6 C16 -179.3(4) . . . . ?
C15 C16 N6 C13 2.2(8) . . . . ?
C18 C16 N6 C13 -176.7(6) . . . . ?
N6 C13 Se3 In1 180.0(4) . . . . ?
N5 C13 Se3 In1 1.5(3) . . . . ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.127



