# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_redok_abs
_database_code_depnum_ccdc_archive 'CCDC 1557930'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C4 H10 Cl5 In N O, C4 H10 N O'
_chemical_formula_sum            'C8 H20 Cl5 In N2 O2'
_chemical_formula_weight         468.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   32.227(9)
_cell_length_b                   14.685(6)
_cell_length_c                   14.001(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6626(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    18240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6750
_cell_measurement_theta_min      2.7576
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.2607
_exptl_crystal_size_mid          0.2325
_exptl_crystal_size_min          0.1077
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23654
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.739
_diffrn_reflns_theta_min         2.763
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.774
_reflns_Friedel_fraction_max     0.712
_reflns_number_gt                6893
_reflns_number_total             7360
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 2683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.028(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0430
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), N1(H1C,H1D), N3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B),
 N2(H2C,H2D), C4(H4A,H4B), C5(H5A,H5B), C3(H3C,H3D), C6(H6A,H6B), N5(H5C,H5D),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C13(H13A,H13B), C9(H9A,H9B),
 N4(H4C,H4D), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
In1 In 0.5000 0.56572(2) 0.42222(2) 0.00970(7) Uani 1 2 d S T P . .
Cl2 Cl 0.55526(2) 0.50334(5) 0.31808(6) 0.01327(16) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.43515(8) 0.53219(9) 0.0180(2) Uani 1 2 d S T P . .
Cl3 Cl 0.44602(2) 0.65221(5) 0.51031(6) 0.01410(16) Uani 1 1 d . . . . .
O1 O 0.5000 0.6824(2) 0.3072(2) 0.0135(7) Uani 1 2 d S T P . .
C1 C 0.46332(10) 0.7360(2) 0.2893(2) 0.0134(7) Uani 1 1 d . . . . .
H1A H 0.4634 0.7903 0.3312 0.016 Uiso 1 1 calc R . . . .
H1B H 0.4383 0.6995 0.3044 0.016 Uiso 1 1 calc R . . . .
C2 C 0.46188(10) 0.7656(2) 0.1859(2) 0.0139(7) Uani 1 1 d . . . . .
H2A H 0.4605 0.7115 0.1439 0.017 Uiso 1 1 calc R . . . .
H2B H 0.4368 0.8031 0.1745 0.017 Uiso 1 1 calc R . . . .
N1 N 0.5000 0.8200(2) 0.1634(3) 0.0138(8) Uani 1 2 d S T P . .
H1C H 0.5000 0.8367 0.0948 0.017 Uiso 1 2 calc RS T P . .
H1D H 0.5000 0.8768 0.2013 0.017 Uiso 1 2 calc RS T P . .
In3 In 0.0000 0.55058(2) 0.38700(3) 0.00990(7) Uani 1 2 d S T P . .
Cl10 Cl -0.05505(2) 0.47225(5) 0.29446(6) 0.01299(15) Uani 1 1 d . . . . .
Cl9 Cl 0.0000 0.44018(8) 0.51783(9) 0.0179(2) Uani 1 2 d S T P . .
Cl11 Cl 0.05459(2) 0.64849(5) 0.46051(6) 0.01447(15) Uani 1 1 d . . . . .
O3 O 0.0000 0.6517(2) 0.2594(2) 0.0128(7) Uani 1 2 d S T P . .
N3 N 0.0000 0.8400(2) 0.2142(3) 0.0139(8) Uani 1 2 d S T P . .
H3A H 0.0000 0.9038 0.2369 0.017 Uiso 1 2 calc RS T P . .
H3B H 0.0000 0.8408 0.1435 0.017 Uiso 1 2 calc RS T P . .
C7 C 0.03686(10) 0.6934(2) 0.2212(2) 0.0146(7) Uani 1 1 d . . . . .
H7A H 0.0369 0.6880 0.1507 0.018 Uiso 1 1 calc R . . . .
H7B H 0.0617 0.6618 0.2461 0.018 Uiso 1 1 calc R . . . .
C8 C 0.03831(10) 0.7928(2) 0.2492(2) 0.0146(7) Uani 1 1 d . . . . .
H8A H 0.0402 0.7983 0.3195 0.018 Uiso 1 1 calc R . . . .
H8B H 0.0632 0.8219 0.2210 0.018 Uiso 1 1 calc R . . . .
In2 In 0.25064(2) 0.52522(2) 0.44958(2) 0.00926(5) Uani 1 1 d . . . . .
Cl5 Cl 0.30600(2) 0.47106(5) 0.33999(6) 0.01301(15) Uani 1 1 d . . . . .
Cl8 Cl 0.19554(2) 0.47123(5) 0.33893(6) 0.01278(15) Uani 1 1 d . . . . .
Cl7 Cl 0.19686(2) 0.60471(5) 0.54435(6) 0.01266(15) Uani 1 1 d . . . . .
Cl6 Cl 0.30452(2) 0.60383(5) 0.54542(6) 0.01272(15) Uani 1 1 d . . . . .
Cl4 Cl 0.25071(2) 0.38371(6) 0.54270(6) 0.01433(16) Uani 1 1 d . . . . .
O2 O 0.25008(6) 0.65860(17) 0.35003(18) 0.0134(5) Uani 1 1 d . . . . .
N2 N 0.24941(8) 0.81190(19) 0.2244(2) 0.0126(6) Uani 1 1 d . . . . .
H2C H 0.2492 0.8643 0.2689 0.015 Uiso 1 1 calc R . . . .
H2D H 0.2493 0.8359 0.1583 0.015 Uiso 1 1 calc R . . . .
C4 C 0.21142(10) 0.7548(2) 0.2403(2) 0.0128(6) Uani 1 1 d . . . . .
H4A H 0.2101 0.7059 0.1917 0.015 Uiso 1 1 calc R . . . .
H4B H 0.1863 0.7930 0.2339 0.015 Uiso 1 1 calc R . . . .
C5 C 0.28789(10) 0.7564(2) 0.2405(2) 0.0127(6) Uani 1 1 d . . . . .
H5A H 0.3127 0.7956 0.2342 0.015 Uiso 1 1 calc R . . . .
H5B H 0.2897 0.7075 0.1920 0.015 Uiso 1 1 calc R . . . .
C3 C 0.21308(10) 0.7135(2) 0.3390(2) 0.0131(6) Uani 1 1 d . . . . .
H3C H 0.2130 0.7626 0.3875 0.016 Uiso 1 1 calc R . . . .
H3D H 0.1882 0.6752 0.3495 0.016 Uiso 1 1 calc R . . . .
C6 C 0.28647(10) 0.7152(2) 0.3393(2) 0.0128(6) Uani 1 1 d . . . . .
H6A H 0.3117 0.6781 0.3500 0.015 Uiso 1 1 calc R . . . .
H6B H 0.2860 0.7643 0.3876 0.015 Uiso 1 1 calc R . . . .
O5 O 0.37294(8) 0.31777(15) 0.63535(18) 0.0182(5) Uani 1 1 d . . . . .
N5 N 0.38316(8) 0.46539(18) 0.5054(2) 0.0137(6) Uani 1 1 d . . . . .
H5C H 0.4025 0.5054 0.4700 0.016 Uiso 1 1 calc R . . . .
H5D H 0.3545 0.4841 0.4893 0.016 Uiso 1 1 calc R . . . .
C14 C 0.38977(10) 0.3685(2) 0.4751(2) 0.0157(7) Uani 1 1 d . . . . .
H14A H 0.4194 0.3522 0.4823 0.019 Uiso 1 1 calc R . . . .
H14B H 0.3821 0.3613 0.4071 0.019 Uiso 1 1 calc R . . . .
C15 C 0.39010(10) 0.4766(2) 0.6102(2) 0.0152(7) Uani 1 1 d . . . . .
H15A H 0.3828 0.5394 0.6298 0.018 Uiso 1 1 calc R . . . .
H15B H 0.4197 0.4662 0.6255 0.018 Uiso 1 1 calc R . . . .
C16 C 0.36344(10) 0.4091(2) 0.6637(2) 0.0161(7) Uani 1 1 d . . . . .
H16A H 0.3682 0.4158 0.7332 0.019 Uiso 1 1 calc R . . . .
H16B H 0.3338 0.4218 0.6509 0.019 Uiso 1 1 calc R . . . .
C13 C 0.36345(11) 0.3066(2) 0.5361(3) 0.0176(7) Uani 1 1 d . . . . .
H13A H 0.3338 0.3204 0.5251 0.021 Uiso 1 1 calc R . . . .
H13B H 0.3684 0.2425 0.5173 0.021 Uiso 1 1 calc R . . . .
O4 O 0.12816(7) 0.32635(15) 0.63185(17) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.11135(10) 0.3652(2) 0.4682(2) 0.0161(7) Uani 1 1 d . . . . .
H9A H 0.1193 0.3535 0.4011 0.019 Uiso 1 1 calc R . . . .
H9B H 0.0819 0.3478 0.4763 0.019 Uiso 1 1 calc R . . . .
N4 N 0.11682(8) 0.46449(17) 0.4909(2) 0.0138(6) Uani 1 1 d . . . . .
H4C H 0.1453 0.4836 0.4739 0.017 Uiso 1 1 calc R . . . .
H4D H 0.0971 0.5009 0.4523 0.017 Uiso 1 1 calc R . . . .
C12 C 0.10934(10) 0.4824(2) 0.5950(2) 0.0146(7) Uani 1 1 d . . . . .
H12A H 0.0797 0.4718 0.6103 0.018 Uiso 1 1 calc R . . . .
H12B H 0.1160 0.5466 0.6100 0.018 Uiso 1 1 calc R . . . .
C11 C 0.13627(10) 0.4198(2) 0.6543(3) 0.0164(7) Uani 1 1 d . . . . .
H11A H 0.1659 0.4336 0.6419 0.020 Uiso 1 1 calc R . . . .
H11B H 0.1308 0.4306 0.7229 0.020 Uiso 1 1 calc R . . . .
C10 C 0.13813(10) 0.3095(2) 0.5342(3) 0.0159(7) Uani 1 1 d . . . . .
H10A H 0.1342 0.2440 0.5201 0.019 Uiso 1 1 calc R . . . .
H10B H 0.1677 0.3246 0.5229 0.019 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 Cl2 2.4771(9) . ?
In1 Cl2 2.4771(9) 4_655 ?
In1 Cl1 2.4591(13) . ?
In1 Cl3 2.4819(9) . ?
In1 Cl3 2.4819(9) 4_655 ?
In1 O1 2.351(3) . ?
O1 C1 1.442(3) 4_655 ?
O1 C1 1.442(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N1 1.498(4) . ?
N1 C2 1.498(4) 4_655 ?
N1 H1C 0.9900 . ?
N1 H1D 0.9900 . ?
In3 Cl10 2.4796(9) 4 ?
In3 Cl10 2.4796(9) . ?
In3 Cl9 2.4461(14) . ?
In3 Cl11 2.4943(9) 4 ?
In3 Cl11 2.4943(9) . ?
In3 O3 2.323(3) . ?
O3 C7 1.440(4) 4 ?
O3 C7 1.440(4) . ?
N3 H3A 0.9900 . ?
N3 H3B 0.9900 . ?
N3 C8 1.498(4) . ?
N3 C8 1.498(4) 4 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.512(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
In2 Cl5 2.4838(9) . ?
In2 Cl8 2.4863(9) . ?
In2 Cl7 2.4752(9) . ?
In2 Cl6 2.4796(9) . ?
In2 Cl4 2.4532(11) . ?
In2 O2 2.404(3) . ?
O2 C3 1.448(4) . ?
O2 C6 1.445(4) . ?
N2 H2C 0.9900 . ?
N2 H2D 0.9900 . ?
N2 C4 1.500(4) . ?
N2 C5 1.501(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.511(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(4) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O5 C16 1.431(4) . ?
O5 C13 1.433(4) . ?
N5 H5C 0.9900 . ?
N5 H5D 0.9900 . ?
N5 C14 1.499(4) . ?
N5 C15 1.494(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.508(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O4 C11 1.432(4) . ?
O4 C10 1.426(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N4 1.502(4) . ?
C9 C10 1.506(5) . ?
N4 H4C 0.9900 . ?
N4 H4D 0.9900 . ?
N4 C12 1.500(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.512(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
Cl2 In1 Cl2 91.93(4) 4_655 . ?
Cl2 In1 Cl3 88.73(3) . 4_655 ?
Cl2 In1 Cl3 88.73(3) 4_655 . ?
Cl2 In1 Cl3 170.25(3) 4_655 4_655 ?
Cl2 In1 Cl3 170.25(3) . . ?
Cl1 In1 Cl2 94.60(4) . . ?
Cl1 In1 Cl2 94.60(4) . 4_655 ?
Cl1 In1 Cl3 95.04(4) . 4_655 ?
Cl1 In1 Cl3 95.04(4) . . ?
Cl3 In1 Cl3 88.99(4) 4_655 . ?
O1 In1 Cl2 82.33(6) . 4_655 ?
O1 In1 Cl2 82.33(6) . . ?
O1 In1 Cl1 175.55(9) . . ?
O1 In1 Cl3 88.13(7) . 4_655 ?
O1 In1 Cl3 88.13(7) . . ?
C1 O1 In1 121.12(17) . . ?
C1 O1 In1 121.12(17) 4_655 . ?
C1 O1 C1 110.1(3) . 4_655 ?
O1 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
O1 C1 C2 110.4(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C2 C1 109.2(3) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C2 N1 C2 110.1(3) 4_655 . ?
C2 N1 H1C 109.6 4_655 . ?
C2 N1 H1C 109.6 . . ?
C2 N1 H1D 109.6 . . ?
C2 N1 H1D 109.6 4_655 . ?
H1C N1 H1D 108.1 . . ?
Cl10 In3 Cl10 91.35(4) . 4 ?
Cl10 In3 Cl11 170.96(3) 4 4 ?
Cl10 In3 Cl11 170.96(3) . . ?
Cl10 In3 Cl11 88.76(3) 4 . ?
Cl10 In3 Cl11 88.76(3) . 4 ?
Cl9 In3 Cl10 94.81(4) . 4 ?
Cl9 In3 Cl10 94.81(4) . . ?
Cl9 In3 Cl11 94.19(4) . 4 ?
Cl9 In3 Cl11 94.19(4) . . ?
Cl11 In3 Cl11 89.71(4) 4 . ?
O3 In3 Cl10 83.94(6) . . ?
O3 In3 Cl10 83.94(6) . 4 ?
O3 In3 Cl9 178.21(9) . . ?
O3 In3 Cl11 87.08(6) . 4 ?
O3 In3 Cl11 87.08(6) . . ?
C7 O3 In3 123.91(17) 4 . ?
C7 O3 In3 123.91(17) . . ?
C7 O3 C7 111.2(3) 4 . ?
H3A N3 H3B 108.0 . . ?
C8 N3 H3A 109.4 4 . ?
C8 N3 H3A 109.4 . . ?
C8 N3 H3B 109.4 4 . ?
C8 N3 H3B 109.4 . . ?
C8 N3 C8 111.0(3) 4 . ?
O3 C7 H7A 109.7 . . ?
O3 C7 H7B 109.7 . . ?
O3 C7 C8 109.9(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N3 C8 C7 109.6(3) . . ?
N3 C8 H8A 109.7 . . ?
N3 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
Cl5 In2 Cl8 91.48(4) . . ?
Cl7 In2 Cl5 170.08(3) . . ?
Cl7 In2 Cl8 89.10(4) . . ?
Cl7 In2 Cl6 88.89(4) . . ?
Cl6 In2 Cl5 88.88(4) . . ?
Cl6 In2 Cl8 170.33(3) . . ?
Cl4 In2 Cl5 93.23(3) . . ?
Cl4 In2 Cl8 93.53(3) . . ?
Cl4 In2 Cl7 96.61(4) . . ?
Cl4 In2 Cl6 96.09(4) . . ?
O2 In2 Cl5 84.73(6) . . ?
O2 In2 Cl8 83.87(6) . . ?
O2 In2 Cl7 85.49(6) . . ?
O2 In2 Cl6 86.54(6) . . ?
O2 In2 Cl4 176.65(7) . . ?
C3 O2 In2 121.46(17) . . ?
C6 O2 In2 121.51(17) . . ?
C6 O2 C3 109.7(2) . . ?
H2C N2 H2D 108.1 . . ?
C4 N2 H2C 109.6 . . ?
C4 N2 H2D 109.6 . . ?
C4 N2 C5 110.4(3) . . ?
C5 N2 H2C 109.6 . . ?
C5 N2 H2D 109.6 . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
N2 C4 C3 109.3(3) . . ?
H4A C4 H4B 108.3 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
N2 C5 C6 109.3(3) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
O2 C3 C4 110.5(3) . . ?
O2 C3 H3C 109.5 . . ?
O2 C3 H3D 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C4 C3 H3D 109.5 . . ?
H3C C3 H3D 108.1 . . ?
O2 C6 C5 110.5(3) . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C16 O5 C13 109.3(3) . . ?
H5C N5 H5D 108.0 . . ?
C14 N5 H5C 109.4 . . ?
C14 N5 H5D 109.4 . . ?
C15 N5 H5C 109.4 . . ?
C15 N5 H5D 109.4 . . ?
C15 N5 C14 111.2(2) . . ?
N5 C14 H14A 109.8 . . ?
N5 C14 H14B 109.8 . . ?
N5 C14 C13 109.4(3) . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
N5 C15 H15A 109.8 . . ?
N5 C15 H15B 109.8 . . ?
N5 C15 C16 109.2(3) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
O5 C16 C15 110.8(3) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O5 C13 C14 111.1(3) . . ?
O5 C13 H13A 109.4 . . ?
O5 C13 H13B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C10 O4 C11 109.6(2) . . ?
H9A C9 H9B 108.3 . . ?
N4 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
N4 C9 C10 109.3(3) . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 N4 H4C 109.5 . . ?
C9 N4 H4D 109.5 . . ?
H4C N4 H4D 108.1 . . ?
C12 N4 C9 110.9(2) . . ?
C12 N4 H4C 109.5 . . ?
C12 N4 H4D 109.5 . . ?
N4 C12 H12A 109.8 . . ?
N4 C12 H12B 109.8 . . ?
N4 C12 C11 109.5(3) . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
O4 C11 C12 111.0(3) . . ?
O4 C11 H11A 109.4 . . ?
O4 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O4 C10 C9 111.4(3) . . ?
O4 C10 H10A 109.3 . . ?
O4 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?

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
N1 H1C Cl11 0.99 2.58 3.373(4) 136.5 7_564
N1 H1C Cl11 0.99 2.58 3.373(4) 136.5 6_564
N1 H1D Cl10 0.99 2.61 3.394(3) 136.2 8
N1 H1D Cl10 0.99 2.61 3.394(3) 136.2 5
N3 H3A Cl2 0.99 2.57 3.323(3) 132.9 8
N3 H3A Cl2 0.99 2.57 3.323(3) 132.9 5_455
N3 H3B Cl3 0.99 2.55 3.345(4) 137.0 7_464
N3 H3B Cl3 0.99 2.55 3.345(4) 137.0 6_564
N2 H2C Cl5 0.99 2.57 3.357(3) 136.3 8
N2 H2C Cl8 0.99 2.57 3.345(3) 135.2 8
N2 H2D Cl7 0.99 2.51 3.295(3) 135.7 6_564
N2 H2D Cl6 0.99 2.51 3.291(3) 135.7 6_564
N5 H5C Cl2 0.99 2.52 3.336(3) 139.0 4_655
N5 H5C Cl3 0.99 2.63 3.411(3) 135.6 .
N5 H5D Cl5 0.99 2.62 3.399(3) 135.9 .
N5 H5D Cl6 0.99 2.51 3.297(3) 136.2 .
N4 H4C Cl8 0.99 2.49 3.313(3) 139.8 .
N4 H4C Cl7 0.99 2.63 3.384(3) 133.5 .
N4 H4D Cl10 0.99 2.63 3.397(3) 134.8 4
N4 H4D Cl11 0.99 2.57 3.392(3) 140.6 .

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
In1 O1 C1 C2 -148.6(2) . . . . ?
O1 C1 C2 N1 -58.7(4) . . . . ?
C1 O1 C1 C2 61.6(4) 4_655 . . . ?
C1 C2 N1 C2 56.2(4) . . . 4_655 ?
In3 O3 C7 C8 -107.0(3) . . . . ?
O3 C7 C8 N3 -57.5(4) . . . . ?
C7 O3 C7 C8 61.9(4) 4 . . . ?
C8 N3 C8 C7 54.7(4) 4 . . . ?
In2 O2 C3 C4 -147.7(2) . . . . ?
In2 O2 C6 C5 147.6(2) . . . . ?
N2 C4 C3 O2 -58.6(3) . . . . ?
N2 C5 C6 O2 58.8(3) . . . . ?
C4 N2 C5 C6 -55.7(4) . . . . ?
C5 N2 C4 C3 55.6(4) . . . . ?
C3 O2 C6 C5 -62.0(3) . . . . ?
C6 O2 C3 C4 61.9(3) . . . . ?
N5 C14 C13 O5 -57.6(4) . . . . ?
N5 C15 C16 O5 58.5(4) . . . . ?
C14 N5 C15 C16 -53.7(3) . . . . ?
C15 N5 C14 C13 53.3(4) . . . . ?
C16 O5 C13 C14 62.5(3) . . . . ?
C13 O5 C16 C15 -62.9(3) . . . . ?
C9 N4 C12 C11 53.3(3) . . . . ?
N4 C9 C10 O4 58.1(4) . . . . ?
N4 C12 C11 O4 -57.6(3) . . . . ?
C11 O4 C10 C9 -62.6(3) . . . . ?
C10 O4 C11 C12 62.1(3) . . . . ?
C10 C9 N4 C12 -53.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
