# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2443937'
loop_
_audit_author_name
_audit_author_address
'Guimei Huang'
;Youjiang Medical University for Nationalities
China
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H6 In O8'
_chemical_formula_sum            'C14 H0.06 In O8'
_chemical_formula_weight         411.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H104 N104 O104 In104 '
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'
In In 0.0822 5.0449 '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'
H H 0.0000 0.0000 '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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   15.7171(3)
_cell_length_b                   15.7171(3)
_cell_length_c                   30.1191(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7440.2(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5525
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6130
_cell_measurement_theta_min      4.9610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3153
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11574
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  27.00   0.50    3.00    --   39.82 -19.00   0.00  142
  2  ω     35.00  82.00   0.50   12.00    --  110.12 -77.00 -90.00   94
  3  ω     35.00  66.00   0.50   12.00    --  110.12 -61.00  90.00   62
  4  ω     36.00  65.00   0.50   12.00    --  110.12 -61.00 150.00   58
  5  ω    102.00 178.00   0.50   12.00    --  110.12 125.00  90.00  152
  6  ω    101.00 178.00   0.50   12.00    --  110.12  83.00-136.00  154
  7  ω    -46.00 -14.00   0.50   12.00    --  -94.50  41.00  36.00   64
  8  ω    -51.00 -25.00   0.50   12.00    --  -94.50  45.00 -60.00   52
  9  ω    -81.00 -14.00   0.50   12.00    --  -94.50 104.00  24.00  134
 10  ω    -51.00 -15.00   0.50   12.00    --  -94.50  45.00-180.00   72
 11  ω   -124.00   1.00   0.50    3.00    --  -39.82 -24.00 107.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0819779000
_diffrn_orient_matrix_UB_12      0.0384016000
_diffrn_orient_matrix_UB_13      -0.0194619000
_diffrn_orient_matrix_UB_21      0.0251077000
_diffrn_orient_matrix_UB_22      -0.0325086000
_diffrn_orient_matrix_UB_23      -0.0464926000
_diffrn_orient_matrix_UB_31      -0.0472687000
_diffrn_orient_matrix_UB_32      -0.0841442000
_diffrn_orient_matrix_UB_33      0.0090500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                3352
_reflns_number_total             3600
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.092
_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)+(0.0857P)²+1.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C7(H7), C6(H6), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.23595(3) 0.89244(3) 0.51093(2) 0.06195(19) Uani 1 1 d . . . . .
O6 O 0.1624(4) 0.9937(4) 0.5452(2) 0.0677(14) Uani 1 1 d . . . . .
O5 O 0.2534(4) 1.0102(3) 0.4714(2) 0.0682(13) Uani 1 1 d . . . . .
O8 O 0.1121(4) 1.1254(3) 0.5371(2) 0.0679(13) Uani 1 1 d . . . . .
O1 O 0.3681(4) 0.9240(4) 0.5338(2) 0.0746(15) Uani 1 1 d . . . . .
O2 O 0.2814(5) 0.8649(4) 0.5818(2) 0.0803(17) Uani 1 1 d . . . . .
O7 O 0.1899(4) 1.1347(4) 0.4584(2) 0.0705(15) Uani 1 1 d . . . . .
O3 O 0.8556(5) 0.8094(6) 0.6927(3) 0.097(2) Uani 1 1 d . . . . .
O4 O 0.7632(5) 0.7818(5) 0.7435(3) 0.095(2) Uani 1 1 d . . . . .
C13 C 0.2028(4) 1.0696(5) 0.4820(3) 0.065(2) Uani 1 1 d . . . . .
C4 C 0.5751(6) 0.8790(5) 0.6193(4) 0.077(2) Uani 1 1 d . . . . .
C5 C 0.5577(7) 0.8511(6) 0.6624(4) 0.087(3) Uani 1 1 d . . . . .
C3 C 0.5072(6) 0.8946(6) 0.5913(4) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.517324 0.914374 0.562706 0.097 Uiso 1 1 calc R U . . .
C1 C 0.3552(6) 0.8917(5) 0.5728(4) 0.078(2) Uani 1 1 d . . . . .
C14 C 0.1539(5) 1.0623(5) 0.5248(3) 0.0620(17) Uani 1 1 d . . . . .
C8 C 0.6616(7) 0.8885(7) 0.6046(4) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.673341 0.906853 0.575891 0.106 Uiso 1 1 calc R U . . .
C9 C 0.7261(7) 0.8703(6) 0.6332(5) 0.087(3) Uani 1 1 d . . . . .
H9 H 0.782261 0.878865 0.624584 0.105 Uiso 1 1 calc R U . . .
C2 C 0.4246(6) 0.8813(5) 0.6051(3) 0.076(2) Uani 1 1 d . . . . .
C7 C 0.4077(7) 0.8531(7) 0.6486(5) 0.096(3) Uani 1 1 d . . . . .
H7 H 0.351892 0.843162 0.657484 0.116 Uiso 1 1 calc R U . . .
C6 C 0.4716(8) 0.8405(9) 0.6774(5) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.460362 0.825074 0.706629 0.118 Uiso 1 1 calc R U . . .
C10 C 0.7076(7) 0.8383(6) 0.6763(4) 0.078(2) Uani 1 1 d . . . . .
C11 C 0.6287(7) 0.8287(8) 0.6921(4) 0.090(3) Uani 1 1 d . . . . .
H11 H 0.619015 0.808693 0.720707 0.109 Uiso 1 1 calc R U . . .
C12 C 0.7807(7) 0.8094(7) 0.7060(4) 0.087(3) 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
In1 O6 2.221(7) . ?
In1 O5 2.219(6) . ?
In1 O8 2.261(6) 3_466 ?
In1 O1 2.243(6) . ?
In1 O2 2.292(6) . ?
In1 O7 2.249(6) 3_466 ?
In1 O3 2.429(9) 8_454 ?
In1 O4 2.219(7) 8_454 ?
In1 C1 2.644(10) . ?
In1 C12 2.674(11) 8_454 ?
O6 C14 1.249(10) . ?
O5 C13 1.267(10) . ?
O8 C14 1.245(10) . ?
O1 C1 1.296(13) . ?
O2 C1 1.263(12) . ?
O7 C13 1.261(10) . ?
O3 C12 1.245(15) . ?
O4 C12 1.239(14) . ?
C13 C14 1.507(12) . ?
C4 C5 1.399(18) . ?
C4 C3 1.382(13) . ?
C4 C8 1.437(15) . ?
C5 C6 1.436(18) . ?
C5 C11 1.471(15) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(16) . ?
C1 C2 1.470(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.423(18) . ?
C2 C7 1.410(16) . ?
C7 H7 0.9300 . ?
C7 C6 1.341(16) . ?
C6 H6 0.9300 . ?
C10 C11 1.337(16) . ?
C10 C12 1.526(14) . ?
C11 H11 0.9300 . ?

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
O6 In1 O8 85.4(2) . 3_466 ?
O6 In1 O1 100.4(2) . . ?
O6 In1 O2 82.2(2) . . ?
O6 In1 O7 81.6(2) . 3_466 ?
O6 In1 O3 144.3(2) . 8_454 ?
O6 In1 C1 92.5(3) . . ?
O6 In1 C12 169.3(3) . 8_454 ?
O5 In1 O6 73.5(2) . . ?
O5 In1 O8 77.2(2) . 3_466 ?
O5 In1 O1 82.3(2) . . ?
O5 In1 O2 128.2(2) . . ?
O5 In1 O7 142.0(2) . 3_466 ?
O5 In1 O3 71.7(3) . 8_454 ?
O5 In1 O4 126.6(3) . 8_454 ?
O5 In1 C1 107.1(3) . . ?
O5 In1 C12 99.4(3) . 8_454 ?
O8 In1 O2 146.0(2) 3_466 . ?
O8 In1 O3 79.4(3) 3_466 8_454 ?
O8 In1 C1 174.5(3) 3_466 . ?
O8 In1 C12 85.2(3) 3_466 8_454 ?
O1 In1 O8 156.1(2) . 3_466 ?
O1 In1 O2 57.8(2) . . ?
O1 In1 O7 131.0(2) . 3_466 ?
O1 In1 O3 82.7(3) . 8_454 ?
O1 In1 C1 29.3(3) . . ?
O1 In1 C12 86.3(3) . 8_454 ?
O2 In1 O3 126.5(3) . 8_454 ?
O2 In1 C1 28.5(3) . . ?
O2 In1 C12 108.5(3) . 8_454 ?
O7 In1 O8 72.6(2) 3_466 3_466 ?
O7 In1 O2 74.3(2) 3_466 . ?
O7 In1 O3 123.1(3) 3_466 8_454 ?
O7 In1 C1 102.1(3) 3_466 . ?
O7 In1 C12 100.4(3) 3_466 8_454 ?
O3 In1 C1 105.0(3) 8_454 . ?
O3 In1 C12 27.7(3) 8_454 8_454 ?
O4 In1 O6 159.2(3) 8_454 . ?
O4 In1 O8 94.0(2) 8_454 3_466 ?
O4 In1 O1 88.5(3) 8_454 . ?
O4 In1 O2 86.9(3) 8_454 . ?
O4 In1 O7 78.5(3) 8_454 3_466 ?
O4 In1 O3 55.0(3) 8_454 8_454 ?
O4 In1 C1 86.1(3) 8_454 . ?
O4 In1 C12 27.4(3) 8_454 8_454 ?
C1 In1 C12 97.3(3) . 8_454 ?
C14 O6 In1 116.5(5) . . ?
C13 O5 In1 113.7(5) . . ?
C14 O8 In1 116.0(5) . 4_666 ?
C1 O1 In1 92.7(5) . . ?
C1 O2 In1 91.4(6) . . ?
C13 O7 In1 115.8(6) . 4_666 ?
C12 O3 In1 87.2(7) . 16_454 ?
C12 O4 In1 97.2(7) . 16_454 ?
O5 C13 C14 118.7(7) . . ?
O7 C13 O5 123.8(9) . . ?
O7 C13 C14 117.5(7) . . ?
C5 C4 C8 120.2(9) . . ?
C3 C4 C5 118.1(10) . . ?
C3 C4 C8 121.7(10) . . ?
C4 C5 C6 120.8(10) . . ?
C4 C5 C11 119.4(10) . . ?
C6 C5 C11 119.8(12) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.1(10) . . ?
C2 C3 H3 119.4 . . ?
O1 C1 In1 57.9(5) . . ?
O1 C1 C2 121.9(8) . . ?
O2 C1 In1 60.1(5) . . ?
O2 C1 O1 117.8(9) . . ?
O2 C1 C2 120.2(10) . . ?
C2 C1 In1 173.1(6) . . ?
O6 C14 C13 115.6(7) . . ?
O8 C14 O6 126.8(8) . . ?
O8 C14 C13 117.5(7) . . ?
C4 C8 H8 120.4 . . ?
C9 C8 C4 119.2(11) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(10) . . ?
C10 C9 H9 120.0 . . ?
C3 C2 C1 118.8(9) . . ?
C3 C2 C7 120.4(9) . . ?
C7 C2 C1 120.7(10) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(11) . . ?
C6 C7 H7 119.8 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(13) . . ?
C7 C6 H6 120.5 . . ?
C9 C10 C12 119.1(10) . . ?
C11 C10 C9 123.6(10) . . ?
C11 C10 C12 117.2(11) . . ?
C5 C11 H11 121.3 . . ?
C10 C11 C5 117.4(12) . . ?
C10 C11 H11 121.3 . . ?
O3 C12 In1 65.1(6) . 16_454 ?
O3 C12 C10 121.5(11) . . ?
O4 C12 In1 55.4(6) . 16_454 ?
O4 C12 O3 120.3(11) . . ?
O4 C12 C10 118.1(11) . . ?
C10 C12 In1 170.4(8) . 16_454 ?

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 O6 C14 O8 176.5(6) . . . . ?
In1 O6 C14 C13 -6.4(9) . . . . ?
In1 O5 C13 O7 -165.1(6) . . . . ?
In1 O5 C13 C14 13.9(9) . . . . ?
In1 O8 C14 O6 -177.4(6) 4_666 . . . ?
In1 O8 C14 C13 5.6(9) 4_666 . . . ?
In1 O1 C1 O2 -4.5(8) . . . . ?
In1 O1 C1 C2 171.8(7) . . . . ?
In1 O2 C1 O1 4.4(8) . . . . ?
In1 O2 C1 C2 -172.0(7) . . . . ?
In1 O7 C13 O5 -173.7(6) 4_666 . . . ?
In1 O7 C13 C14 7.2(9) 4_666 . . . ?
In1 O3 C12 O4 4.6(10) 16_454 . . . ?
In1 O3 C12 C10 -172.0(9) 16_454 . . . ?
In1 O4 C12 O3 -5.0(11) 16_454 . . . ?
In1 O4 C12 C10 171.7(8) 16_454 . . . ?
O5 C13 C14 O6 -5.3(11) . . . . ?
O5 C13 C14 O8 172.0(7) . . . . ?
O1 C1 C2 C3 -9.6(13) . . . . ?
O1 C1 C2 C7 174.3(9) . . . . ?
O2 C1 C2 C3 166.7(9) . . . . ?
O2 C1 C2 C7 -9.4(14) . . . . ?
O7 C13 C14 O6 173.8(8) . . . . ?
O7 C13 C14 O8 -8.9(11) . . . . ?
C4 C5 C6 C7 3.7(19) . . . . ?
C4 C5 C11 C10 1.6(16) . . . . ?
C4 C3 C2 C1 -174.7(9) . . . . ?
C4 C3 C2 C7 1.4(15) . . . . ?
C4 C8 C9 C10 3.1(16) . . . . ?
C5 C4 C3 C2 -1.4(15) . . . . ?
C5 C4 C8 C9 -0.2(16) . . . . ?
C3 C4 C5 C6 -1.1(16) . . . . ?
C3 C4 C5 C11 176.1(10) . . . . ?
C3 C4 C8 C9 -178.5(10) . . . . ?
C3 C2 C7 C6 1.3(17) . . . . ?
C1 C2 C7 C6 177.4(11) . . . . ?
C8 C4 C5 C6 -179.4(11) . . . . ?
C8 C4 C5 C11 -2.2(15) . . . . ?
C8 C4 C3 C2 176.8(10) . . . . ?
C8 C9 C10 C11 -3.8(16) . . . . ?
C8 C9 C10 C12 173.5(10) . . . . ?
C9 C10 C11 C5 1.4(16) . . . . ?
C9 C10 C12 O3 -3.4(15) . . . . ?
C9 C10 C12 O4 179.9(9) . . . . ?
C2 C7 C6 C5 -3.8(19) . . . . ?
C6 C5 C11 C10 178.8(11) . . . . ?
C11 C5 C6 C7 -173.5(12) . . . . ?
C11 C10 C12 O3 174.0(11) . . . . ?
C11 C10 C12 O4 -2.7(14) . . . . ?
C12 C10 C11 C5 -176.0(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 596 electrons were 
found in a volume of 2498Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C2H6N], 1.25[H2O] per Asymmetric Unit 
which account for 600 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.900 -0.621 0.297 2498.2 596.0 '16 C2H8N,16 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_2021-12-11-wxj-hgm-naihuan
_database_code_depnum_ccdc_archive 'CCDC 2443938'
loop_
_audit_author_name
_audit_author_address
'Guimei Huang'
;Youjiang Medical University for Nationalities
China
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H6 In O8'
_chemical_formula_sum            'C14 H6 In O8'
_chemical_formula_weight         417.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H16 O16 N16 In16 '
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'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           125
_space_group_name_H-M_alt        'P 4/n b m'
_space_group_name_Hall           '-P 4a 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'
'-y, -x, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.28670(10)
_cell_length_b                   22.28670(10)
_cell_length_c                   8.55500(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4249.24(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45661
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.0710
_cell_measurement_theta_min      2.7930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            112012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.891
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  89.00   0.50    1.60    --   43.18  37.00 -30.00  134
  2  ω    117.00 142.00   0.50    2.20    --  109.26  94.00-138.00   50
  3  ω     90.00 177.00   0.50    2.20    --  109.26  45.00-180.00  174
  4  ω     87.00 178.00   0.50    2.20    --  109.26  61.00 -30.00  182
  5  ω     87.00 177.00   0.50    2.20    --  109.26  61.00 120.00  180
  6  ω     86.00 177.00   0.50    2.20    --  109.26  61.00  90.00  182
  7  ω     82.00 178.00   0.50    2.20    --  109.26  77.00  60.00  192
  8  ω     87.00 158.00   0.50    2.20    --  109.26  45.00-120.00  142
  9  ω     88.00 177.00   0.50    2.20    --  109.26  45.00 -60.00  178
 10  ω     88.00 178.00   0.50    2.20    --  109.26  45.00  30.00  180
 11  ω     76.00 105.00   0.50    2.20    --  109.26 -94.00 110.00   58
 12  ω     78.00 110.00   0.50    2.20    --  109.26-125.00  90.00   64
 13  ω     67.00  92.00   0.50    2.20    --  109.26 -94.00 150.00   50
 14  ω     37.00  72.00   0.50    2.20    --  109.26 -94.00 110.00   70
 15  ω     36.00 103.00   0.50    2.20    --  109.26-125.00 120.00  134
 16  ω     35.00  70.00   0.50    2.20    --  109.26 -61.00  30.00   70
 17  ω     34.00 106.00   0.50    2.20    --  109.26-112.00  45.48  144
 18  ω     46.00  95.00   0.50    2.20    --  109.26 -77.00 -60.00   98
 19  ω     85.00 111.00   0.50    2.20    --  109.26-125.00-150.00   52
 20  ω     39.00  88.00   0.50    1.60    --   43.18-125.00-150.00   98
 21  ω     35.00  70.00   0.50    2.20    --  109.26 -61.00-180.00   70
 22  ω     37.00 101.00   0.50    2.20    --  109.26 -94.00-150.00  128
 23  ω     37.00  80.00   0.50    2.20    --  109.26-125.00-150.00   86
 24  ω     36.00 106.00   0.50    2.20    --  109.26-101.00 -87.25  140
 25  ω     36.00 103.00   0.50    2.20    --  109.26 -94.00 -60.00  134
 26  ω     35.00 109.00   0.50    2.20    --  109.26-114.00  31.22  148
 27  ω     36.00  61.00   0.50    2.20    --  109.26 -94.00 150.00   50
 28  ω     35.00  66.00   0.50    2.20    --  109.26 -61.00 120.00   62
 29  ω     36.00  69.00   0.50    2.20    --  109.26-125.00  90.00   66
 30  ω      0.00  79.00   0.50    1.60    --   43.18 -94.00 110.00  158
 31  ω     13.00  95.00   0.50    1.60    --   43.18  19.00 -90.00  164
 32  ω     80.00 178.00   0.50    2.20    --  109.26  77.00-120.00  196
 33  ω    -28.00   8.00   0.50    1.60    --  -43.18  94.00-138.00   72
 34  ω    -74.00 -48.00   0.50    1.60    --  -43.18  94.00-138.00   52
 35  ω    -44.00 -14.00   0.50    1.60    --  -43.18 -77.00-120.00   60
 36  ω    -53.00 -21.00   0.50    1.60    --  -43.18 -57.00-180.00   64
 37  ω    -73.00 -14.00   0.50    1.60    --  -43.18 -77.00-180.00  118
 38  ω    -88.00 -61.00   0.50    2.20    --  -90.25 -77.00 -79.56   54
 39  ω    -85.00 -60.00   0.50    2.20    --  -90.25 -79.00-118.04   50
 40  ω    -88.00 -62.00   0.50    2.20    --  -90.25 -74.00-112.04   52
 41  ω    -86.00 -60.00   0.50    2.20    --  -90.25 -79.00 -97.76   52
 42  ω    -86.00 -61.00   0.50    2.20    --  -90.25 -77.00 -60.00   50
 43  ω    -91.00 -60.00   0.50    2.20    --  -90.25 -79.00  -5.34   62
 44  ω    -88.00 -62.00   0.50    2.20    --  -90.25 -79.00  54.33   52
 45  ω    -88.00 -61.00   0.50    2.20    --  -90.25 -77.00 114.23   54
 46  ω    -87.00 -60.00   0.50    2.20    --  -90.25 -79.00 107.34   54
 47  ω    -85.00 -60.00   0.50    2.20    --  -90.25 -80.00 132.66   50
 48  ω    -87.00 -62.00   0.50    2.20    --  -90.25 -74.00  73.64   50
 49  ω    -89.00 -60.00   0.50    2.20    --  -90.25 -79.00  39.70   58
 50  ω    -87.00 -61.00   0.50    2.20    --  -90.25 -77.00   0.00   52
 51  ω   -103.00 -61.00   0.50    2.20    --  -90.25 -77.00 -70.02   84
 52  ω   -101.00 -60.00   0.50    2.20    --  -90.25 -80.00-132.70   82
 53  ω   -100.00 -62.00   0.50    2.20    --  -90.25 -78.00-142.45   76
 54  ω    -92.00 -60.00   0.50    2.20    --  -90.25 -80.00-168.19   64
 55  ω   -117.00 -76.00   0.50    1.60    --  -43.18 -77.00-180.00   82
 56  ω   -116.00 -66.00   0.50    1.60    --  -43.18 -77.00-120.00  100
 57  ω   -109.00 -15.00   0.50    1.60    --  -43.18 -77.00 -60.00  188
 58  ω    -70.00 -16.00   0.50    1.60    --  -43.18 -77.00   0.00  108
 59  ω    -97.00 -61.00   0.50    2.20    --  -90.25 -77.00 150.00   72
 60  ω    -97.00 -62.00   0.50    2.20    --  -90.25 -75.00 166.57   70
 61  ω   -117.00 -14.00   0.50    1.60    --  -43.18 -77.00  60.00  206
 62  ω   -109.00 -14.00   0.50    1.60    --  -43.18 -77.00 120.00  190
 63  ω   -103.00 -60.00   0.50    2.20    --  -90.25 -79.00  61.59   86
 64  ω   -104.00 -60.00   0.50    2.20    --  -90.25 -79.00  13.00   88
 65  ω   -104.00 -62.00   0.50    2.20    --  -90.25 -74.00  13.66   84
 66  ω   -102.00 -61.00   0.50    2.20    --  -90.25 -77.00 -30.00   82
 67  ω   -117.00 -73.00   0.50    1.60    --  -43.18 -77.00   0.00   88
 68  ω   -124.00 -99.00   0.50    2.20    --  -90.25 -94.00 110.00   50
 69  ω   -110.00 -63.00   0.50    2.20    --  -90.25 -72.00 131.84   94
 70  ω   -120.00 -61.00   0.50    2.20    --  -90.25 -77.00  30.00  118
 71  ω   -110.00 -60.00   0.50    2.20    --  -90.25 -80.00 -15.82  100
 72  ω   -110.00 -61.00   0.50    2.20    --  -90.25 -77.00  90.00   98
 73  ω   -110.00 -62.00   0.50    2.20    --  -90.25 -75.00  68.66   96
 74  ω   -124.00 -63.00   0.50    2.20    --  -90.25 -72.00 -45.71  122
 75  ω   -124.00 -97.00   0.50    2.20    --  -90.25 -80.00-168.19   54
 76  ω   -141.00-107.00   0.50    2.20    --  -90.25 -74.00-112.04   68
 77  ω   -134.00-108.00   0.50    2.20    --  -90.25 -78.00-142.45   52
 78  ω   -135.00-110.00   0.50    2.20    --  -90.25 -79.00 -97.76   50
 79  ω   -146.00 -99.00   0.50    2.20    --  -90.25 -79.00-118.04   94
 80  ω   -156.00 -60.00   0.50    2.20    --  -90.25 -79.00-155.37  192
 81  ω   -150.00-124.00   0.50    2.20    --  -90.25 -79.00  13.00   52
 82  ω   -145.00-119.00   0.50    2.20    --  -90.25 -79.00  39.70   52
 83  ω   -163.00-115.00   0.50    2.20    --  -90.25 -79.00 107.34   96
 84  ω   -151.00-115.00   0.50    2.20    --  -90.25 -77.00 150.00   72
 85  ω   -164.00-119.00   0.50    2.20    --  -90.25 -77.00  90.00   90
 86  ω   -162.00-119.00   0.50    2.20    --  -90.25 -79.00  61.59   86
 87  ω   -164.00-119.00   0.50    2.20    --  -90.25 -74.00  73.64   90
 88  ω   -164.00-117.00   0.50    2.20    --  -90.25 -77.00   0.00   94
 89  ω   -160.00-110.00   0.50    2.20    --  -90.25 -77.00 -60.00  100
 90  ω   -156.00-128.00   0.50    2.20    --  -90.25 -72.00 -45.71   56
 91  ω   -160.00-110.00   0.50    2.20    --  -90.25 -77.00 -30.00  100
 92  ω   -164.00-130.00   0.50    2.20    --  -90.25 -80.00-168.19   68
 93  ω    -64.00 -38.00   0.50    2.20    --  -90.25  94.00-138.00   52
 94  ω    -86.00 -14.00   0.50    1.60    --  -43.18 125.00-150.00  144
 95  ω   -164.00-138.00   0.50    2.20    --  -90.25 -72.00 131.84   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150713000
_diffrn_orient_matrix_UB_12      0.0624134000
_diffrn_orient_matrix_UB_13      0.0667885000
_diffrn_orient_matrix_UB_21      0.0673356000
_diffrn_orient_matrix_UB_22      -0.0155764000
_diffrn_orient_matrix_UB_23      -0.0044563000
_diffrn_orient_matrix_UB_31      0.0042270000
_diffrn_orient_matrix_UB_32      0.0253449000
_diffrn_orient_matrix_UB_33      -0.1671128000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1956
_reflns_number_total             2312
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.811
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.073
_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)+(0.0796P)²+7.7241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3)
;
_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 0.750000 0.43402(2) 0.500000 0.0568(2) Uani 1 2 d S T P . .
O4 O 0.89992(14) 0.32931(14) 0.6363(3) 0.0645(8) Uani 1 1 d . . . . .
O3 O 0.79074(15) 0.36143(15) 0.3585(3) 0.0658(8) Uani 1 1 d . . . . .
O1 O 0.76146(19) 0.48063(19) 0.2531(5) 0.0855(11) Uani 1 1 d . . . . .
O2 O 0.8158(2) 0.50776(18) 0.4549(6) 0.0886(12) Uani 1 1 d . . . . .
C8 C 0.85658(19) 0.35658(19) 0.5779(7) 0.0582(14) Uani 1 2 d S T P . .
C7 C 0.8344(2) 0.3344(2) 0.4183(7) 0.0586(14) Uani 1 2 d S T P . .
C1 C 0.8027(3) 0.5129(3) 0.3127(8) 0.0853(16) Uani 1 1 d . . . . .
C5 C 0.9088(3) 0.6316(3) 0.0370(7) 0.0863(16) Uani 1 1 d . . . . .
C6 C 0.8318(3) 0.5539(3) 0.0581(8) 0.0917(16) Uani 1 1 d . . . . .
H6 H 0.804258 0.528168 0.011468 0.110 Uiso 1 1 calc R U . . .
C2 C 0.8366(3) 0.5553(3) 0.2147(8) 0.0898(16) Uani 1 1 d . . . . .
C4 C 0.9106(5) 0.6339(4) 0.2008(8) 0.130(3) Uani 1 1 d . . . . .
H4 H 0.934920 0.661860 0.250784 0.157 Uiso 1 1 calc R U . . .
C3 C 0.8766(5) 0.5954(4) 0.2863(9) 0.132(3) Uani 1 1 d . . . . .
H3 H 0.880048 0.595483 0.394628 0.158 Uiso 1 1 calc 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 O4 2.250(3) 12_656 ?
In1 O4 2.250(3) 16_655 ?
In1 O3 2.215(3) 5_656 ?
In1 O3 2.215(3) . ?
In1 O1 2.368(4) . ?
In1 O1 2.368(4) 5_656 ?
In1 O2 2.237(4) 5_656 ?
In1 O2 2.237(4) . ?
In1 C1 2.652(6) 5_656 ?
In1 C1 2.652(6) . ?
O4 C8 1.246(4) . ?
O3 C7 1.254(4) . ?
O1 C1 1.273(7) . ?
O2 C1 1.257(8) . ?
C8 C7 1.533(9) . ?
C1 C2 1.472(8) . ?
C5 C5 1.421(12) 8_665 ?
C5 C6 1.421(8) 8_665 ?
C5 C4 1.403(9) . ?
C6 H6 0.9300 . ?
C6 C2 1.344(8) . ?
C2 C3 1.404(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.359(10) . ?
C3 H3 0.9300 . ?

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
O4 In1 O4 140.52(16) 12_656 16_655 ?
O4 In1 O1 121.73(13) 12_656 5_656 ?
O4 In1 O1 76.73(13) 16_655 5_656 ?
O4 In1 O1 121.73(13) 16_655 . ?
O4 In1 O1 76.73(13) 12_656 . ?
O4 In1 C1 100.90(17) 12_656 5_656 ?
O4 In1 C1 100.90(17) 16_655 . ?
O4 In1 C1 104.97(17) 16_655 5_656 ?
O4 In1 C1 104.97(17) 12_656 . ?
O3 In1 O4 73.41(11) 5_656 12_656 ?
O3 In1 O4 78.00(11) 5_656 16_655 ?
O3 In1 O4 73.41(11) . 16_655 ?
O3 In1 O4 78.00(11) . 12_656 ?
O3 In1 O3 86.17(17) 5_656 . ?
O3 In1 O1 148.44(13) 5_656 . ?
O3 In1 O1 77.81(13) 5_656 5_656 ?
O3 In1 O1 148.44(13) . 5_656 ?
O3 In1 O1 77.81(13) . . ?
O3 In1 O2 154.13(16) 5_656 . ?
O3 In1 O2 154.13(16) . 5_656 ?
O3 In1 O2 100.00(15) 5_656 5_656 ?
O3 In1 O2 100.00(15) . . ?
O3 In1 C1 88.41(17) 5_656 5_656 ?
O3 In1 C1 88.41(17) . . ?
O3 In1 C1 174.55(16) 5_656 . ?
O3 In1 C1 174.55(16) . 5_656 ?
O1 In1 O1 128.0(2) 5_656 . ?
O1 In1 C1 107.22(18) 5_656 . ?
O1 In1 C1 28.67(17) . . ?
O1 In1 C1 107.22(18) . 5_656 ?
O1 In1 C1 28.67(17) 5_656 5_656 ?
O2 In1 O4 132.39(16) 5_656 16_655 ?
O2 In1 O4 132.39(15) . 12_656 ?
O2 In1 O4 79.76(15) 5_656 12_656 ?
O2 In1 O4 79.76(15) . 16_655 ?
O2 In1 O1 56.85(17) . . ?
O2 In1 O1 84.38(17) 5_656 . ?
O2 In1 O1 84.38(17) . 5_656 ?
O2 In1 O1 56.85(17) 5_656 5_656 ?
O2 In1 O2 85.4(2) . 5_656 ?
O2 In1 C1 28.19(19) 5_656 5_656 ?
O2 In1 C1 84.71(18) 5_656 . ?
O2 In1 C1 28.19(19) . . ?
O2 In1 C1 84.71(18) . 5_656 ?
C1 In1 C1 97.0(3) . 5_656 ?
C8 O4 In1 115.9(3) . 11_666 ?
C7 O3 In1 116.5(3) . . ?
C1 O1 In1 88.2(4) . . ?
C1 O2 In1 94.6(4) . . ?
O4 C8 O4 126.5(6) . 16_655 ?
O4 C8 C7 116.7(3) 16_655 . ?
O4 C8 C7 116.7(3) . . ?
O3 C7 O3 125.4(6) . 16_655 ?
O3 C7 C8 117.3(3) . . ?
O3 C7 C8 117.3(3) 16_655 . ?
O1 C1 In1 63.2(3) . . ?
O1 C1 C2 120.3(6) . . ?
O2 C1 In1 57.2(3) . . ?
O2 C1 O1 120.4(5) . . ?
O2 C1 C2 119.3(6) . . ?
C2 C1 In1 175.4(5) . . ?
C5 C5 C6 118.6(7) 8_665 8_665 ?
C4 C5 C5 119.1(7) . 8_665 ?
C4 C5 C6 122.3(6) . 8_665 ?
C5 C6 H6 119.6 8_665 . ?
C2 C6 C5 120.8(6) . 8_665 ?
C2 C6 H6 119.6 . . ?
C6 C2 C1 120.8(6) . . ?
C6 C2 C3 120.0(6) . . ?
C3 C2 C1 119.1(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.3 . . ?

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
In1 O4 C8 O4 176.9(4) 11_666 . . 16_655 ?
In1 O4 C8 C7 -2.8(7) 11_666 . . . ?
In1 O3 C7 O3 176.9(4) . . . 16_655 ?
In1 O3 C7 C8 -2.9(7) . . . . ?
In1 O1 C1 O2 -1.8(6) . . . . ?
In1 O1 C1 C2 176.5(6) . . . . ?
In1 O2 C1 O1 1.9(6) . . . . ?
In1 O2 C1 C2 -176.4(5) . . . . ?
O4 C8 C7 O3 0.0(9) . . . 16_655 ?
O4 C8 C7 O3 179.8(5) . . . . ?
O4 C8 C7 O3 0.0(9) 16_655 . . . ?
O4 C8 C7 O3 -179.8(5) 16_655 . . 16_655 ?
O1 C1 C2 C6 -11.1(10) . . . . ?
O1 C1 C2 C3 172.4(7) . . . . ?
O2 C1 C2 C6 167.2(7) . . . . ?
O2 C1 C2 C3 -9.3(10) . . . . ?
C1 C2 C3 C4 177.6(9) . . . . ?
C5 C5 C4 C3 4.0(12) 8_665 . . . ?
C5 C6 C2 C1 -174.4(6) 8_665 . . . ?
C5 C6 C2 C3 2.1(12) 8_665 . . . ?
C5 C4 C3 C2 -4.1(16) . . . . ?
C6 C5 C4 C3 -175.9(9) 8_665 . . . ?
C6 C2 C3 C4 1.1(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.006 -0.037 -0.854 1377.4 350.1 '16 C2H8N'
2 0.250 0.250 -0.736 288.0 15.3 ?
3 0.750 0.750 -0.893 288.0 17.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.731
