# 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. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2498765'
loop_
_audit_author_name
_audit_author_address
'yang changmeng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2025-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 In N3 O6, H, C3 H7 N O, H2 O'
_chemical_formula_sum            'C15 H18 In N4 O8'
_chemical_formula_weight         497.15
_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'
In In -0.7276 1.3100 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7775(7)
_cell_length_b                   9.2688(9)
_cell_length_c                   15.8288(16)
_cell_angle_alpha                104.9470(10)
_cell_angle_beta                 101.6770(10)
_cell_angle_gamma                93.1520(10)
_cell_volume                     934.77(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      2.4460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6721
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.366
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2905
_reflns_number_total             3226
_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_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+0.6460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N4-C15
 1.45 with sigma of 0.001
 N4-C14
 1.45 with sigma of 0.001
 C13-N4
 1.36 with sigma of 0.001
 C13-O7
 1.22 with sigma of 0.001
 C13-C14
 2.46 with sigma of 0.04
 C13-C15
 2.45 with sigma of 0.04
 N4-C14 \\sim N4-C15
 with sigma of 0.02
2. Restrained planarity
 C13, C14, C15, N4, O7
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim N4 \\sim O7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C13) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.005
4.a Riding coordinates:
 C13(H13), N1(H1), N2(H2), N3(H3A), O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H), C7(H7), C11(H11), C12(H12)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.28563(4) 0.28671(3) 0.32892(2) 0.02569(12) Uani 1 1 d . . . . .
C1 C 0.5660(6) 0.5573(4) 0.3887(3) 0.0284(9) Uani 1 1 d . . . . .
C2 C 0.6821(6) 0.6987(4) 0.3920(3) 0.0295(9) Uani 1 1 d . . . . .
C3 C 0.8756(7) 0.6981(5) 0.3773(3) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.936640 0.609597 0.369599 0.046 Uiso 1 1 calc R U . . .
C4 C 0.9790(7) 0.8279(5) 0.3739(3) 0.0370(11) Uani 1 1 d . . . . .
H4 H 1.109764 0.826232 0.364190 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8907(6) 0.9611(4) 0.3849(3) 0.0275(9) Uani 1 1 d . . . . .
C6 C 0.6966(7) 0.9618(5) 0.4012(3) 0.0393(11) Uani 1 1 d . . . . .
H H 0.635765 1.050406 0.409696 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5941(7) 0.8316(5) 0.4047(3) 0.0379(11) Uani 1 1 d . . . . .
H7 H 0.464404 0.833126 0.415668 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0132(6) 1.0962(4) 0.3825(3) 0.0276(9) Uani 1 1 d . . . . .
C9 C 0.3343(8) 0.1501(6) 0.1496(3) 0.0443(12) Uani 1 1 d . . . . .
C10 C 0.4162(8) 0.0730(6) 0.0706(3) 0.0491(13) Uani 1 1 d . . . . .
C11 C 0.3057(9) 0.0397(8) -0.0163(4) 0.0666(18) Uani 1 1 d . . . . .
H11 H 0.174556 0.066209 -0.027826 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6119(9) 0.0335(8) 0.0874(3) 0.0646(18) Uani 1 1 d . . . . .
H12 H 0.687859 0.055775 0.146002 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2056(8) 0.6961(4) 0.0291(4) 0.108(3) Uani 1 1 d D U . . .
H13 H 0.275985 0.682222 -0.016601 0.129 Uiso 1 1 d R U . . .
C14 C 0.1874(16) 0.7028(10) 0.1808(6) 0.174(5) Uani 1 1 d D U . . .
H14A H 0.277909 0.705383 0.236397 0.261 Uiso 1 1 calc R U . . .
H14B H 0.080095 0.622514 0.166591 0.261 Uiso 1 1 calc R U . . .
H14C H 0.130902 0.796675 0.186258 0.261 Uiso 1 1 calc R U . . .
C15 C 0.5025(10) 0.6366(8) 0.1232(9) 0.195(6) Uani 1 1 d D U . . .
H15A H 0.553969 0.633438 0.070644 0.292 Uiso 1 1 calc R U . . .
H15B H 0.501341 0.539255 0.134011 0.292 Uiso 1 1 calc R U . . .
H15C H 0.587752 0.709151 0.173950 0.292 Uiso 1 1 calc R U . . .
N1 N 0.6584(5) 0.4709(4) 0.4339(2) 0.0273(8) Uani 1 1 d . . . . .
H1 H 0.778688 0.459011 0.418680 0.033 Uiso 1 1 d R U . . .
N2 N 0.9436(5) 1.2265(4) 0.4022(2) 0.0292(8) Uani 1 1 d . . . . .
H2 H 0.808563 1.224740 0.384138 0.035 Uiso 1 1 d R U . . .
N3 N 0.1612(7) 0.2032(5) 0.1359(3) 0.0509(11) Uani 1 1 d . . . . .
H3A H 0.141794 0.247825 0.091117 0.061 Uiso 1 1 d R U . . .
N4 N 0.2980(10) 0.6786(4) 0.1098(4) 0.106(2) Uani 1 1 d D U . . .
O2 O 0.3872(5) 0.5198(3) 0.3431(2) 0.0423(8) Uani 1 1 d . . . . .
O1 O 0.5689(4) 0.3294(3) 0.42813(19) 0.0278(6) Uani 1 1 d . . . . .
O3 O 1.0567(4) 1.3547(3) 0.4024(2) 0.0304(7) Uani 1 1 d . . . . .
O4 O 1.1864(4) 1.0864(3) 0.3624(2) 0.0351(7) Uani 1 1 d . . . . .
O5 O 0.0785(5) 0.2697(4) 0.2062(2) 0.0507(9) Uani 1 1 d . . . . .
O6 O 0.4316(5) 0.1584(4) 0.2284(2) 0.0451(8) Uani 1 1 d . . . . .
O7 O 0.0337(9) 0.7314(5) 0.0150(3) 0.1097(19) Uani 1 1 d D U . . .
O1W O 0.7304(19) 0.4070(15) 0.1969(8) 0.261(6) Uani 1 1 d . U . . .
H1WA H 0.842739 0.369963 0.199238 0.313 Uiso 1 1 d R U . . .
H1WB H 0.644408 0.344563 0.205079 0.313 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.171(3) . ?
In1 O1 2.164(3) . ?
In1 O3 2.149(3) 1_445 ?
In1 O4 2.167(3) 1_445 ?
In1 O5 2.117(3) . ?
In1 O6 2.172(3) . ?
C1 C2 1.474(6) . ?
C1 N1 1.310(5) . ?
C1 O2 1.257(5) . ?
C2 C3 1.377(6) . ?
C2 C7 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 C6 1.391(6) . ?
C5 C8 1.477(6) . ?
C6 H 0.9300 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9300 . ?
C8 N2 1.306(5) . ?
C8 O4 1.278(5) . ?
C9 C10 1.499(7) . ?
C9 N3 1.297(7) . ?
C9 O6 1.268(6) . ?
C10 C11 1.374(7) . ?
C10 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(8) 2_655 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 N4 1.3591(10) . ?
C13 O7 1.2197(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N4 1.4499(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 N4 1.4498(10) . ?
N1 H1 0.9000 . ?
N1 O1 1.387(4) . ?
N2 H2 0.9000 . ?
N2 O3 1.377(4) . ?
N3 H3A 0.8999 . ?
N3 O5 1.367(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?

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
O2 In1 O6 104.58(14) . . ?
O1 In1 O2 76.69(11) . . ?
O1 In1 O4 93.37(11) . 1_445 ?
O1 In1 O6 90.23(11) . . ?
O3 In1 O2 90.75(12) 1_445 . ?
O3 In1 O1 105.83(11) 1_445 . ?
O3 In1 O4 75.68(10) 1_445 1_445 ?
O3 In1 O6 160.11(12) 1_445 . ?
O4 In1 O2 160.50(13) 1_445 . ?
O4 In1 O6 92.03(13) 1_445 . ?
O5 In1 O2 91.81(14) . . ?
O5 In1 O1 159.70(13) . . ?
O5 In1 O3 90.77(12) . 1_445 ?
O5 In1 O4 102.15(14) . 1_445 ?
O5 In1 O6 76.37(12) . . ?
N1 C1 C2 117.2(4) . . ?
O2 C1 C2 121.5(4) . . ?
O2 C1 N1 121.3(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 119.3(4) . . ?
C7 C2 C1 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C8 117.6(4) . . ?
C6 C5 C8 123.7(4) . . ?
C5 C6 H 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H 119.9 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
N2 C8 C5 119.2(4) . . ?
O4 C8 C5 120.6(4) . . ?
O4 C8 N2 120.2(4) . . ?
N3 C9 C10 119.2(4) . . ?
O6 C9 C10 119.7(5) . . ?
O6 C9 N3 121.1(4) . . ?
C11 C10 C9 122.8(5) . . ?
C11 C10 C12 119.5(5) . . ?
C12 C10 C9 117.7(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . 2_655 ?
C12 C11 H11 119.7 2_655 . ?
C10 C12 C11 119.9(5) . 2_655 ?
C10 C12 H12 120.1 . . ?
C11 C12 H12 120.1 2_655 . ?
N4 C13 H13 119.1 . . ?
O7 C13 H13 119.0 . . ?
O7 C13 N4 121.9(6) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
C1 N1 H1 107.3 . . ?
C1 N1 O1 121.4(3) . . ?
O1 N1 H1 107.3 . . ?
C8 N2 H2 115.4 . . ?
C8 N2 O3 120.4(3) . . ?
O3 N2 H2 115.3 . . ?
C9 N3 H3A 114.3 . . ?
C9 N3 O5 120.8(4) . . ?
O5 N3 H3A 114.0 . . ?
C13 N4 C14 118.5(7) . . ?
C13 N4 C15 119.8(8) . . ?
C15 N4 C14 121.7(8) . . ?
C1 O2 In1 111.8(3) . . ?
N1 O1 In1 107.6(2) . . ?
N2 O3 In1 107.7(2) . 1_665 ?
C8 O4 In1 110.8(2) . 1_665 ?
N3 O5 In1 109.8(3) . . ?
C9 O6 In1 111.5(3) . . ?
H1WA O1W H1WB 108.3 . . ?

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
C1 C2 C3 C4 175.3(4) . . . . ?
C1 C2 C7 C6 -175.2(4) . . . . ?
C1 N1 O1 In1 4.4(4) . . . . ?
C2 C1 N1 O1 -173.8(3) . . . . ?
C2 C1 O2 In1 167.2(3) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C3 C4 C5 C8 178.6(4) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C4 C5 C8 N2 -172.6(4) . . . . ?
C4 C5 C8 O4 6.5(6) . . . . ?
C5 C6 C7 C2 -0.1(8) . . . . ?
C5 C8 N2 O3 178.6(3) . . . . ?
C5 C8 O4 In1 164.2(3) . . . 1_665 ?
C6 C5 C8 N2 4.6(6) . . . . ?
C6 C5 C8 O4 -176.3(4) . . . . ?
C7 C2 C3 C4 -0.9(7) . . . . ?
C8 C5 C6 C7 -178.3(4) . . . . ?
C8 N2 O3 In1 17.3(4) . . . 1_665 ?
C9 C10 C11 C12 -179.4(6) . . . 2_655 ?
C9 C10 C12 C11 179.4(6) . . . 2_655 ?
C9 N3 O5 In1 5.6(6) . . . . ?
C10 C9 N3 O5 177.8(5) . . . . ?
C10 C9 O6 In1 176.8(4) . . . . ?
C11 C10 C12 C11 -0.1(12) . . . 2_655 ?
C12 C10 C11 C12 0.1(12) . . . 2_655 ?
N1 C1 C2 C3 48.2(6) . . . . ?
N1 C1 C2 C7 -135.5(4) . . . . ?
N1 C1 O2 In1 -11.3(5) . . . . ?
N2 C8 O4 In1 -16.7(5) . . . 1_665 ?
N3 C9 C10 C11 -8.0(9) . . . . ?
N3 C9 C10 C12 172.5(6) . . . . ?
N3 C9 O6 In1 -5.5(7) . . . . ?
O2 C1 C2 C3 -130.4(5) . . . . ?
O2 C1 C2 C7 45.9(6) . . . . ?
O2 C1 N1 O1 4.8(6) . . . . ?
O4 C8 N2 O3 -0.6(6) . . . . ?
O6 C9 C10 C11 169.8(6) . . . . ?
O6 C9 C10 C12 -9.7(9) . . . . ?
O6 C9 N3 O5 0.0(8) . . . . ?
O7 C13 N4 C14 0.00(2) . . . . ?
O7 C13 N4 C15 180.001(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xty-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2498767'
loop_
_audit_author_name
_audit_author_address
'yang changmeng'
;nanjingtech university
China
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 In N5 O8'
_chemical_formula_weight         521.16

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   10.9343(2)
_cell_length_b                   14.2921(2)
_cell_length_c                   12.3625(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.711(2)
_cell_angle_gamma                90
_cell_volume                     1840.37(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3494
_cell_measurement_theta_min      2.4460
_cell_measurement_theta_max      29.1180

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5206
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.659
_diffrn_reflns_theta_max         74.757
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1805
_reflns_number_gt                1789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+30.3559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1805
_refine_ls_number_parameters     208
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.054
_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_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 0.500000 0.65176(4) 0.750000 0.0236(2) Uani 1 2 d S T P . .
O1 O 0.6297(13) 0.7208(13) 0.9057(13) 0.035(3) Uani 0.45(2) 1 d . U P A 1
N1 N 0.7471(15) 0.7342(14) 0.8917(14) 0.034(3) Uani 0.45(2) 1 d . U P A 1
H1 H 0.816501 0.735671 0.948081 0.041 Uiso 0.45(2) 1 calc R U P A 1
O2 O 0.6515(4) 0.7272(3) 0.6922(4) 0.0349(10) Uani 1 1 d . . . . .
N2 N 0.5047(6) 0.5620(5) 0.5868(5) 0.0492(17) Uani 1 1 d . . . . .
C1 C 0.7473(6) 0.7457(5) 0.7755(6) 0.0412(15) Uani 1 1 d . U . . .
C2 C 0.8796(6) 0.7511(5) 0.7656(6) 0.0354(13) Uani 1 1 d . U . . .
C3 C 0.9943(14) 0.7318(15) 0.8644(14) 0.033(3) Uani 0.53(3) 1 d . U P B 1
H3 H 0.996597 0.704548 0.933303 0.040 Uiso 0.53(3) 1 calc R U P B 1
C4 C 0.8995(17) 0.7645(15) 0.6701(16) 0.037(3) Uani 0.53(3) 1 d . U P B 1
H4 H 0.838043 0.799520 0.616949 0.044 Uiso 0.53(3) 1 calc R U P B 1
C5 C 0.3126(7) 0.4969(6) 0.6187(7) 0.054(2) Uani 1 1 d . U . . .
O3 O 0.319(3) 0.562(2) 0.690(3) 0.052(4) Uani 0.57(9) 1 d . U P A 1
O4 O 0.233(4) 0.433(3) 0.601(4) 0.059(5) Uani 0.57(9) 1 d . U P A 1
C6 C 0.4096(7) 0.4997(6) 0.5529(7) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.5924(7) 0.5633(6) 0.5324(7) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.657117 0.608065 0.552357 0.066 Uiso 1 1 calc R U . . .
O1A O 0.6069(11) 0.7596(10) 0.8786(11) 0.033(2) Uani 0.55(2) 1 d . U P A 2
N1A N 0.7264(12) 0.7720(12) 0.8649(13) 0.037(2) Uani 0.55(2) 1 d . U P A 2
H1A H 0.786729 0.798014 0.917954 0.045 Uiso 0.55(2) 1 calc R U P A 2
O3A O 0.346(4) 0.547(3) 0.709(4) 0.051(4) Uani 0.43(9) 1 d . U P A 2
O4A O 0.209(4) 0.452(3) 0.571(4) 0.051(6) Uani 0.43(9) 1 d . U P A 2
C3A C 0.9780(17) 0.7702(17) 0.8446(16) 0.036(3) Uani 0.47(3) 1 d . U P B 2
H3A H 0.969592 0.808999 0.902295 0.044 Uiso 0.47(3) 1 calc R U P B 2
C4A C 0.8847(17) 0.7328(15) 0.6469(16) 0.030(3) Uani 0.47(3) 1 d . U P B 2
H4A H 0.822941 0.706466 0.585286 0.036 Uiso 0.47(3) 1 calc R U P B 2
N3 N 0.0304(14) 0.4297(10) 0.6937(14) 0.057(3) Uani 0.5 1 d . U P C -1
H3B H 0.099185 0.434726 0.669942 0.068 Uiso 0.5 1 calc R U P C -1
H3C H 0.002094 0.371087 0.681304 0.068 Uiso 0.5 1 calc R U P C -1
C8 C -0.068(2) 0.4916(18) 0.628(3) 0.098(7) Uani 0.5 1 d . U P C -1
H8A H -0.093945 0.471830 0.549743 0.147 Uiso 0.5 1 calc R U P C -1
H8B H -0.034313 0.554150 0.632864 0.147 Uiso 0.5 1 calc R U P C -1
H8C H -0.139981 0.490160 0.656213 0.147 Uiso 0.5 1 calc R U P C -1
C9 C 0.068(3) 0.4477(17) 0.814(2) 0.081(6) Uani 0.5 1 d . U P C -1
H9A H -0.009278 0.458514 0.833510 0.122 Uiso 0.5 1 d R U P C -1
H9B H 0.122912 0.501414 0.834240 0.122 Uiso 0.5 1 d R U P C -1
H9C H 0.111341 0.393784 0.853660 0.122 Uiso 0.5 1 d R U P C -1


_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 O3A 2.20(4) . ?
In1 O3A 2.20(4) 2_656 ?
In1 O1 2.242(14) 2_656 ?
In1 O1 2.242(14) . ?
In1 O1A 2.267(11) 2_656 ?
In1 O1A 2.267(11) . ?
In1 O2 2.267(4) 2_656 ?
In1 O2 2.267(4) . ?
In1 O3 2.28(3) . ?
In1 O3 2.28(3) 2_656 ?
In1 N2 2.405(6) 2_656 ?
In1 N2 2.405(6) . ?
O1 N1 1.361(17) . ?
N1 C1 1.447(18) . ?
N1 H1 0.8600 . ?
O2 C1 1.253(8) . ?
N2 C7 1.327(9) . ?
N2 C6 1.336(9) . ?
C1 N1A 1.254(14) . ?
C1 C2 1.491(8) . ?
C2 C3A 1.244(19) . ?
C2 C4 1.279(19) . ?
C2 C3 1.487(18) . ?
C2 C4A 1.51(2) . ?
C3 C4 1.43(2) 2_756 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 O4 1.23(3) . ?
C5 O3 1.27(3) . ?
C5 O3A 1.28(4) . ?
C5 O4A 1.28(4) . ?
C5 C6 1.521(10) . ?
C6 C7 1.382(10) 5_666 ?
C7 H7 0.9300 . ?
O1A N1A 1.379(14) . ?
N1A H1A 0.8600 . ?
C3A C4A 1.57(3) 2_756 ?
C3A H3A 0.9300 . ?
C4A H4A 0.9300 . ?
N3 C8 1.44(3) . ?
N3 C9 1.44(3) . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9598 . ?
C9 H9B 0.9602 . ?
C9 H9C 0.9601 . ?

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
O1 In1 O1 127.8(10) 2_656 . ?
O1 In1 O1A 16.7(3) 2_656 2_656 ?
O1 In1 O1A 111.1(9) . 2_656 ?
O3A In1 O1A 145.3(11) . . ?
O3A In1 O1A 96.1(14) 2_656 . ?
O1A In1 O1A 94.3(8) 2_656 . ?
O1 In1 O2 74.3(4) 2_656 2_656 ?
O1 In1 O2 81.5(4) . 2_656 ?
O3A In1 O2 146.5(10) . . ?
O3A In1 O2 79.4(11) 2_656 . ?
O1 In1 O2 81.5(4) 2_656 . ?
O1 In1 O2 74.3(4) . . ?
O1A In1 O2 74.1(3) 2_656 . ?
O1A In1 O2 68.1(3) . . ?
O2 In1 O2 123.2(2) 2_656 . ?
O1 In1 O3 73.0(11) 2_656 . ?
O1 In1 O3 141.8(9) . . ?
O2 In1 O3 74.0(8) 2_656 . ?
O2 In1 O3 143.9(8) . . ?
O1 In1 O3 141.8(9) 2_656 2_656 ?
O1 In1 O3 73.0(11) . 2_656 ?
O2 In1 O3 143.9(8) 2_656 2_656 ?
O2 In1 O3 74.0(8) . 2_656 ?
O3 In1 O3 112(2) . 2_656 ?
O1 In1 N2 141.8(4) 2_656 2_656 ?
O1 In1 N2 71.6(5) . 2_656 ?
O2 In1 N2 77.59(18) 2_656 2_656 ?
O2 In1 N2 136.26(19) . 2_656 ?
O3 In1 N2 74.8(10) . 2_656 ?
O3 In1 N2 70.4(8) 2_656 2_656 ?
O3A In1 N2 69.6(10) . . ?
O3A In1 N2 67.7(12) 2_656 . ?
O1 In1 N2 71.6(5) 2_656 . ?
O1 In1 N2 141.8(4) . . ?
O1A In1 N2 85.0(4) 2_656 . ?
O1A In1 N2 144.4(3) . . ?
O2 In1 N2 136.26(19) 2_656 . ?
O2 In1 N2 77.59(18) . . ?
O3 In1 N2 70.4(8) . . ?
O3 In1 N2 74.8(10) 2_656 . ?
N2 In1 N2 115.5(4) 2_656 . ?
N1 O1 In1 109.1(9) . . ?
O1 N1 C1 115.4(12) . . ?
O1 N1 H1 122.3 . . ?
C1 N1 H1 122.3 . . ?
C1 O2 In1 110.5(4) . . ?
C7 N2 C6 117.6(6) . . ?
C7 N2 In1 128.3(5) . . ?
C6 N2 In1 113.9(4) . . ?
O2 C1 N1A 117.2(8) . . ?
O2 C1 N1 122.6(8) . . ?
O2 C1 C2 122.2(6) . . ?
N1A C1 C2 119.9(8) . . ?
N1 C1 C2 112.5(8) . . ?
C4 C2 C3 116.7(11) . . ?
C3A C2 C1 125.2(10) . . ?
C4 C2 C1 121.7(10) . . ?
C3 C2 C1 121.3(8) . . ?
C3A C2 C4A 121.6(12) . . ?
C1 C2 C4A 113.3(9) . . ?
C4 C3 C2 104.6(17) 2_756 . ?
C4 C3 H3 127.7 2_756 . ?
C2 C3 H3 127.7 . . ?
C2 C4 C3 127.4(14) . 2_756 ?
C2 C4 H4 116.3 . . ?
C3 C4 H4 116.3 2_756 . ?
O4 C5 O3 124(2) . . ?
O3A C5 O4A 131(3) . . ?
O4 C5 C6 119.6(17) . . ?
O3 C5 C6 116.8(15) . . ?
O3A C5 C6 113.1(18) . . ?
O4A C5 C6 115.2(18) . . ?
C5 O3 In1 120(2) . . ?
N2 C6 C7 120.2(6) . 5_666 ?
N2 C6 C5 117.0(6) . . ?
C7 C6 C5 122.6(6) 5_666 . ?
N2 C7 C6 122.1(7) . 5_666 ?
N2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 5_666 . ?
N1A O1A In1 107.9(7) . . ?
C1 N1A O1A 120.2(10) . . ?
C1 N1A H1A 119.9 . . ?
O1A N1A H1A 119.9 . . ?
C5 O3A In1 125(2) . . ?
C2 C3A C4A 124.1(15) . 2_756 ?
C2 C3A H3A 118.0 . . ?
C4A C3A H3A 118.0 2_756 . ?
C2 C4A C3A 101.2(17) . 2_756 ?
C2 C4A H4A 129.4 . . ?
C3A C4A H4A 129.4 2_756 . ?
C8 N3 C9 113.9(19) . . ?
C8 N3 H3B 108.8 . . ?
C9 N3 H3B 108.8 . . ?
C8 N3 H3C 108.8 . . ?
C9 N3 H3C 108.8 . . ?
H3B N3 H3C 107.7 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 107.2 . . ?
N3 C9 H9B 112.1 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.2 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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 N1 C1 28.3(15) . . . . ?
In1 O2 C1 N1A -39.7(12) . . . . ?
In1 O2 C1 N1 -10.1(12) . . . . ?
In1 O2 C1 C2 149.8(6) . . . . ?
O1 N1 C1 O2 -13.1(18) . . . . ?
O1 N1 C1 C2 -174.7(11) . . . . ?
O2 C1 C2 C3A 179.1(16) . . . . ?
N1A C1 C2 C3A 9(2) . . . . ?
O2 C1 C2 C4 20.8(16) . . . . ?
N1 C1 C2 C4 -177.5(15) . . . . ?
O2 C1 C2 C3 -153.1(11) . . . . ?
N1 C1 C2 C3 8.6(15) . . . . ?
O2 C1 C2 C4A 0.3(13) . . . . ?
N1A C1 C2 C4A -170.0(14) . . . . ?
C4 C2 C3 C4 18.8(14) . . . 2_756 ?
C1 C2 C3 C4 -167.1(12) . . . 2_756 ?
C3 C2 C4 C3 24(3) . . . 2_756 ?
C1 C2 C4 C3 -150(2) . . . 2_756 ?
O4 C5 O3 In1 163(4) . . . . ?
C6 C5 O3 In1 -17(3) . . . . ?
C7 N2 C6 C7 2.9(16) . . . 5_666 ?
In1 N2 C6 C7 -173.3(7) . . . 5_666 ?
C7 N2 C6 C5 178.0(9) . . . . ?
In1 N2 C6 C5 1.7(11) . . . . ?
O4 C5 C6 N2 -171(3) . . . . ?
O3 C5 C6 N2 10(2) . . . . ?
O3A C5 C6 N2 -9(3) . . . . ?
O4A C5 C6 N2 166(3) . . . . ?
O4 C5 C6 C7 4(3) . . . 5_666 ?
O3 C5 C6 C7 -175(2) . . . 5_666 ?
O3A C5 C6 C7 166(3) . . . 5_666 ?
O4A C5 C6 C7 -20(3) . . . 5_666 ?
C6 N2 C7 C6 -3.0(16) . . . 5_666 ?
In1 N2 C7 C6 172.7(7) . . . 5_666 ?
O2 C1 N1A O1A 15.0(18) . . . . ?
C2 C1 N1A O1A -174.3(10) . . . . ?
In1 O1A N1A C1 17.4(16) . . . . ?
O4A C5 O3A In1 -160(5) . . . . ?
C6 C5 O3A In1 14(4) . . . . ?
C1 C2 C3A C4A 150.3(18) . . . 2_756 ?
C4A C2 C3A C4A -31(3) . . . 2_756 ?
C3A C2 C4A C3A -14.0(14) . . . 2_756 ?
C1 C2 C4A C3A 164.9(12) . . . 2_756 ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2498766'
loop_
_audit_author_name
_audit_author_address
'yang changmeng'
;nanjingtech university
China
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_audit_creation_date             2025-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 In N3 O6, 4(H2 O)'
_chemical_formula_sum            'C12 H17 In N3 O10'
_chemical_formula_weight         478.10
_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'
In In -0.7276 1.3100 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.085(7)
_cell_length_b                   11.276(11)
_cell_length_c                   14.660(14)
_cell_angle_alpha                69.137(9)
_cell_angle_beta                 80.529(10)
_cell_angle_gamma                89.638(10)
_cell_volume                     1077.7(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      2.4460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7189
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.943
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2836
_reflns_number_total             3747
_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_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C12A-C10
 1.38 with sigma of 0.01
 C11A-C10
 1.4 with sigma of 0.01
 H11A-C11A
 0.98 with sigma of 0.01
 H4WA-H5WB
 2.2 with sigma of 0.01
 H5WA-H4WD_$2
 2.2 with sigma of 0.01
 H5WA-H4WC_$2
 2.2 with sigma of 0.01
 C5-C4 \\sim C5-C4A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C5-C3 \\sim C5-C3A
 with sigma of 0.04
 C2-C4 \\sim C2-C4A
 with sigma of 0.04
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C10-C12 \\sim C10-C12A
 with sigma of 0.02
 C9-C11 \\sim C9-C11A
 with sigma of 0.04
 C9-C12 \\sim C9-C12A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(O5W) \\sim Ueq, Uanis(O5WA) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O4WA)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O3W) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O2W) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of
0.02
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
3. Others
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
 Fixed Sof: C3(0.5) H3(0.5) C3A(0.5) H3A(0.5) C4(0.5) H4(0.5) C4A(0.5)
 H4A(0.5) O4W(0.25) H4WA(0.25) H4WB(0.25) O4WA(0.25) H4WC(0.25) H4WD(0.25)
 O5W(0.25) H5WA(0.25) H5WB(0.25) O5WA(0.25) H5WC(0.25) H5WD(0.25)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O4WA(H4WC,
 H4WD), O5W(H5WA,H5WB), O5WA(H5WC,H5WD)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6(H6), C7(H7), C11(H11), C12(H12),
 C12A(H12A), N1(H1), N2(H2), N3(H3B)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.0911(12) 0.5327(8) 0.1313(6) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.0982(12) 0.4074(7) 0.1181(7) 0.032(2) Uani 1 1 d D . . . .
C3 C -0.055(2) 0.3132(14) 0.1594(16) 0.031(6) Uani 0.5 1 d D U P A 1
H3 H -0.164084 0.326866 0.198215 0.037 Uiso 0.5 1 calc R U P A 1
C3A C -0.018(3) 0.3005(15) 0.1868(16) 0.045(8) Uani 0.5 1 d D U P A 2
H3A H -0.102271 0.307079 0.240408 0.054 Uiso 0.5 1 calc R U P A 2
C4 C -0.040(2) 0.2008(16) 0.1417(17) 0.033(6) Uani 0.5 1 d D U P A 1
H4 H -0.146015 0.143999 0.161035 0.040 Uiso 0.5 1 calc R U P A 1
C4A C -0.003(3) 0.1863(16) 0.1715(13) 0.029(6) Uani 0.5 1 d D U P A 2
H4A H -0.085123 0.117358 0.213010 0.035 Uiso 0.5 1 calc R U P A 2
C5 C 0.1335(12) 0.1708(7) 0.0948(6) 0.0309(19) Uani 1 1 d D . . . .
C6 C 0.2683(14) 0.2699(8) 0.0434(7) 0.045(2) Uani 1 1 d . U . . .
H6 H 0.373227 0.257873 0.000927 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2500(13) 0.3873(8) 0.0541(7) 0.045(2) Uani 1 1 d . U . . .
H7 H 0.341253 0.453205 0.017593 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1489(11) 0.0419(7) 0.0890(6) 0.0257(18) Uani 1 1 d . . . . .
C9 C 0.4044(11) 0.6665(8) 0.3139(6) 0.0296(19) Uani 1 1 d D . . . .
C10 C 0.4562(11) 0.5819(8) 0.4089(6) 0.033(2) Uani 1 1 d D . . . .
C11 C 0.644(2) 0.539(3) 0.4172(13) 0.040(5) Uani 0.59(4) 1 d D U P B 1
H11 H 0.739514 0.562399 0.361124 0.048 Uiso 0.59(4) 1 calc R U P B 1
C11A C 0.641(2) 0.589(3) 0.4308(18) 0.031(7) Uani 0.41(4) 1 d D U P B 2
H11A H 0.760(15) 0.632(17) 0.387(12) 0.037 Uiso 0.41(4) 1 d D U P B 2
C12 C 0.313(2) 0.535(2) 0.4928(11) 0.031(5) Uani 0.59(4) 1 d D U P B 1
H12 H 0.187185 0.554873 0.487371 0.038 Uiso 0.59(4) 1 calc R U P B 1
C12A C 0.322(4) 0.489(3) 0.4751(19) 0.044(8) Uani 0.41(4) 1 d D U P B 2
H12A H 0.205650 0.477719 0.457069 0.053 Uiso 0.41(4) 1 calc R U P B 2
In1 In 0.19696(8) 0.77399(5) 0.14840(4) 0.0233(2) Uani 1 1 d . . . . .
N1 N -0.0738(10) 0.5698(6) 0.1647(5) 0.0345(17) Uani 1 1 d . . . . .
H1 H -0.176326 0.521889 0.178330 0.041 Uiso 1 1 calc R U . . .
N2 N 0.2367(10) 0.0302(5) 0.0080(5) 0.0282(16) Uani 1 1 d . . . . .
H2 H 0.283146 0.096930 -0.041776 0.034 Uiso 1 1 calc R U . . .
N3 N 0.5424(10) 0.7275(6) 0.2405(5) 0.0302(16) Uani 1 1 d . . . . .
H3B H 0.660315 0.719194 0.247762 0.036 Uiso 1 1 calc R U . . .
O1 O -0.0837(8) 0.6841(5) 0.1778(5) 0.0346(14) Uani 1 1 d . . . . .
O1W O 0.5594(10) 0.4615(7) 0.2029(6) 0.068(2) Uani 1 1 d . . . . .
H1WA H 0.521745 0.492880 0.247162 0.102 Uiso 1 1 d R U . . .
H1WB H 0.483972 0.488755 0.161400 0.102 Uiso 1 1 d R U . . .
O2 O 0.2444(8) 0.6035(5) 0.1104(5) 0.0364(15) Uani 1 1 d . . . . .
O2W O 0.538(2) 0.0427(15) 0.2006(12) 0.184(6) Uani 1 1 d . U . . .
H2WA H 0.630759 0.017732 0.168547 0.275 Uiso 1 1 d R U . . .
H2WB H 0.444086 -0.008760 0.208494 0.275 Uiso 1 1 d R U . . .
O3 O 0.2563(8) -0.0883(5) 0.0006(4) 0.0316(13) Uani 1 1 d . . . . .
O3W O 0.454(3) 0.2164(19) 0.3038(16) 0.233(8) Uani 1 1 d . U . . .
H3WA H 0.482194 0.172053 0.267678 0.350 Uiso 1 1 d R U . E .
H3WB H 0.466369 0.292779 0.263182 0.350 Uiso 1 1 d R U . . .
O4 O 0.0788(8) -0.0560(5) 0.1651(4) 0.0353(14) Uani 1 1 d . . . . .
O4W O 0.064(7) 0.265(5) 0.429(4) 0.17(2) Uani 0.25 1 d . U P C 1
H4WA H 0.078456 0.189846 0.466891 0.250 Uiso 0.25 1 d DR U P C 1
H4WB H 0.103667 0.265969 0.370935 0.250 Uiso 0.25 1 d R U P C 1
O4WA O -0.291(11) 0.151(7) 0.477(5) 0.22(3) Uani 0.25 1 d . U P D 2
H4WC H -0.313688 0.085737 0.463403 0.330 Uiso 0.25 1 d R U P D 2
H4WD H -0.190461 0.142035 0.502569 0.330 Uiso 0.25 1 d R U P D 2
O5 O 0.4958(8) 0.8047(5) 0.1518(4) 0.0344(14) Uani 1 1 d . U . . .
O5W O 0.495(7) 0.233(7) 0.407(6) 0.22(3) Uani 0.25 1 d . U P E 1
H5WA H 0.568320 0.229167 0.447962 0.331 Uiso 0.25 1 d R U P E 1
H5WB H 0.385734 0.246416 0.434209 0.331 Uiso 0.25 1 d DR U P E 1
O5WA O 0.116(9) 0.156(6) 0.582(5) 0.20(3) Uani 0.25 1 d . U P F 2
H5WC H 0.111316 0.076573 0.614465 0.293 Uiso 0.25 1 d R U P F 2
H5WD H 0.125384 0.189868 0.624663 0.293 Uiso 0.25 1 d R U P F 2
O6 O 0.2294(8) 0.6802(6) 0.3037(4) 0.0412(16) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.492(11) . ?
C1 N1 1.316(11) . ?
C1 O2 1.280(10) . ?
C2 C3 1.417(15) . ?
C2 C3A 1.423(16) . ?
C2 C7 1.380(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(17) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.383(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(16) . ?
C4A H4A 0.9300 . ?
C4A C5 1.418(16) . ?
C5 C6 1.380(11) . ?
C5 C8 1.488(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(12) . ?
C7 H7 0.9300 . ?
C8 N2 1.297(10) . ?
C8 O4 1.288(9) . ?
C9 C10 1.483(11) . ?
C9 N3 1.312(10) . ?
C9 O6 1.275(10) . ?
C10 C11 1.424(14) . ?
C10 C11A 1.410(9) . ?
C10 C12 1.396(13) . ?
C10 C12A 1.388(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(2) 2_666 ?
C11A H11A 0.980(11) . ?
C11A C12A 1.41(3) 2_666 ?
C12 H12 0.9300 . ?
C12A H12A 0.9300 . ?
In1 O1 2.145(6) . ?
In1 O2 2.194(6) . ?
In1 O3 2.144(6) 1_565 ?
In1 O4 2.164(6) 1_565 ?
In1 O5 2.159(6) . ?
In1 O6 2.193(6) . ?
N1 H1 0.8600 . ?
N1 O1 1.368(8) . ?
N2 H2 0.8600 . ?
N2 O3 1.383(8) . ?
N3 H3B 0.8600 . ?
N3 O5 1.374(8) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O3W O5W 1.66(8) . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O4WA H4WC 0.8499 . ?
O4WA H4WD 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O5WA H5WC 0.8500 . ?
O5WA H5WD 0.8501 . ?

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 C2 119.5(7) . . ?
O2 C1 C2 120.2(7) . . ?
O2 C1 N1 120.3(8) . . ?
C3 C2 C1 122.8(9) . . ?
C3A C2 C1 120.7(10) . . ?
C7 C2 C1 118.8(7) . . ?
C7 C2 C3 118.0(9) . . ?
C7 C2 C3A 118.6(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(14) . . ?
C4 C3 H3 120.3 . . ?
C2 C3A H3A 121.0 . . ?
C4A C3A C2 118.1(15) . . ?
C4A C3A H3A 121.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(14) . . ?
C5 C4 H4 119.4 . . ?
C3A C4A H4A 118.9 . . ?
C3A C4A C5 122.2(15) . . ?
C5 C4A H4A 118.9 . . ?
C4 C5 C8 118.8(9) . . ?
C4A C5 C8 118.3(9) . . ?
C6 C5 C4 116.9(10) . . ?
C6 C5 C4A 116.9(10) . . ?
C6 C5 C8 123.5(8) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(9) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 120.9(8) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N2 C8 C5 119.3(7) . . ?
O4 C8 C5 119.5(7) . . ?
O4 C8 N2 121.2(7) . . ?
N3 C9 C10 118.7(7) . . ?
O6 C9 C10 120.8(7) . . ?
O6 C9 N3 120.5(8) . . ?
C11 C10 C9 122.7(9) . . ?
C11A C10 C9 121.6(11) . . ?
C12 C10 C9 119.3(9) . . ?
C12 C10 C11 117.9(10) . . ?
C12A C10 C9 119.0(12) . . ?
C12A C10 C11A 119.3(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(13) 2_666 . ?
C12 C11 H11 119.8 2_666 . ?
C10 C11A H11A 130(10) . . ?
C10 C11A C12A 118.7(16) . 2_666 ?
C12A C11A H11A 111(10) 2_666 . ?
C10 C12 H12 119.3 . . ?
C11 C12 C10 121.4(13) 2_666 . ?
C11 C12 H12 119.3 2_666 . ?
C10 C12A C11A 121.5(18) . 2_666 ?
C10 C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 2_666 . ?
O1 In1 O2 75.5(2) . . ?
O1 In1 O4 91.6(2) . 1_565 ?
O1 In1 O5 161.4(2) . . ?
O1 In1 O6 91.3(2) . . ?
O3 In1 O1 110.4(2) 1_565 . ?
O3 In1 O2 97.6(2) 1_565 . ?
O3 In1 O4 76.8(2) 1_565 1_565 ?
O3 In1 O5 85.7(2) 1_565 . ?
O3 In1 O6 157.1(2) 1_565 . ?
O4 In1 O2 163.3(2) 1_565 . ?
O4 In1 O6 96.0(2) 1_565 . ?
O5 In1 O2 93.6(2) . . ?
O5 In1 O4 101.5(2) . 1_565 ?
O5 In1 O6 74.3(2) . . ?
O6 In1 O2 94.9(2) . . ?
C1 N1 H1 119.7 . . ?
C1 N1 O1 120.5(7) . . ?
O1 N1 H1 119.7 . . ?
C8 N2 H2 119.6 . . ?
C8 N2 O3 120.8(6) . . ?
O3 N2 H2 119.6 . . ?
C9 N3 H3B 120.5 . . ?
C9 N3 O5 119.1(7) . . ?
O5 N3 H3B 120.5 . . ?
N1 O1 In1 110.8(4) . . ?
H1WA O1W H1WB 104.5 . . ?
C1 O2 In1 112.5(5) . . ?
H2WA O2W H2WB 104.5 . . ?
N2 O3 In1 107.1(4) . 1_545 ?
H3WA O3W H3WB 104.5 . . ?
O5W O3W H3WA 142.1 . . ?
O5W O3W H3WB 102.1 . . ?
C8 O4 In1 109.6(5) . 1_545 ?
H4WA O4W H4WB 104.5 . . ?
H4WC O4WA H4WD 109.5 . . ?
N3 O5 In1 110.8(4) . . ?
O3W O5W H5WA 151.1 . . ?
O3W O5W H5WB 104.2 . . ?
H5WA O5W H5WB 104.5 . . ?
H5WC O5WA H5WD 104.5 . . ?
C9 O6 In1 112.5(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3B O1 0.86 2.04 2.758(9) 140.2 1_655 yes

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
C1 C2 C3 C4 178.2(17) . . . . ?
C1 C2 C3A C4A -178.9(17) . . . . ?
C1 C2 C7 C6 176.4(9) . . . . ?
C1 N1 O1 In1 -4.5(9) . . . . ?
C2 C1 N1 O1 179.8(7) . . . . ?
C2 C1 O2 In1 -175.2(6) . . . . ?
C2 C3 C4 C5 9(3) . . . . ?
C2 C3A C4A C5 5(3) . . . . ?
C3 C2 C7 C6 -10.6(18) . . . . ?
C3 C4 C5 C6 -18(3) . . . . ?
C3 C4 C5 C8 172.3(18) . . . . ?
C3A C2 C7 C6 12.0(18) . . . . ?
C3A C4A C5 C6 8(3) . . . . ?
C3A C4A C5 C8 175.5(18) . . . . ?
C4 C5 C6 C7 12.6(18) . . . . ?
C4 C5 C8 N2 139.3(14) . . . . ?
C4 C5 C8 O4 -42.2(16) . . . . ?
C4A C5 C6 C7 -11.3(17) . . . . ?
C4A C5 C8 N2 163.6(12) . . . . ?
C4A C5 C8 O4 -18.0(15) . . . . ?
C5 C6 C7 C2 1.4(16) . . . . ?
C5 C8 N2 O3 178.9(7) . . . . ?
C5 C8 O4 In1 -163.0(6) . . . 1_545 ?
C6 C5 C8 N2 -30.0(13) . . . . ?
C6 C5 C8 O4 148.4(9) . . . . ?
C7 C2 C3 C4 6(3) . . . . ?
C7 C2 C3A C4A -15(3) . . . . ?
C8 C5 C6 C7 -177.9(9) . . . . ?
C8 N2 O3 In1 -16.0(8) . . . 1_545 ?
C9 C10 C11 C12 177.8(14) . . . 2_666 ?
C9 C10 C11A C12A 176.2(19) . . . 2_666 ?
C9 C10 C12 C11 -177.6(14) . . . 2_666 ?
C9 C10 C12A C11A -176(2) . . . 2_666 ?
C9 N3 O5 In1 -11.8(9) . . . . ?
C10 C9 N3 O5 179.2(7) . . . . ?
C10 C9 O6 In1 -166.9(6) . . . . ?
C11 C10 C12 C11 6(3) . . . 2_666 ?
C11A C10 C12A C11A 8(4) . . . 2_666 ?
C12 C10 C11 C12 -6(3) . . . 2_666 ?
C12A C10 C11A C12A -8(4) . . . 2_666 ?
N1 C1 C2 C3 -14.2(17) . . . . ?
N1 C1 C2 C3A -37.5(17) . . . . ?
N1 C1 C2 C7 158.3(9) . . . . ?
N1 C1 O2 In1 4.9(10) . . . . ?
N2 C8 O4 In1 15.4(9) . . . 1_545 ?
N3 C9 C10 C11 -15.8(19) . . . . ?
N3 C9 C10 C11A 16(2) . . . . ?
N3 C9 C10 C12 168.3(14) . . . . ?
N3 C9 C10 C12A -160(2) . . . . ?
N3 C9 O6 In1 13.3(10) . . . . ?
O2 C1 C2 C3 165.8(14) . . . . ?
O2 C1 C2 C3A 142.5(15) . . . . ?
O2 C1 C2 C7 -21.6(13) . . . . ?
O2 C1 N1 O1 -0.3(13) . . . . ?
O4 C8 N2 O3 0.5(12) . . . . ?
O6 C9 C10 C11 164.4(17) . . . . ?
O6 C9 C10 C11A -164(2) . . . . ?
O6 C9 C10 C12 -11.5(17) . . . . ?
O6 C9 C10 C12A 20(3) . . . . ?
O6 C9 N3 O5 -1.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
