# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_In
_database_code_depnum_ccdc_archive 'CCDC 1915929'
loop_
_audit_author_name
_audit_author_address
'Lu Zhai'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H6 In N0 O8'
_chemical_formula_sum            'C18 H6 In N0 O8'
_chemical_formula_weight         465.05

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   9.9618(3)
_cell_length_b                   9.9618(3)
_cell_length_c                   11.5931(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1150.47(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.72

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.671
_exptl_crystal_F_000             227
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16046
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             828
_reflns_number_gt                828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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+0.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         828
_refine_ls_number_parameters     46
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_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 0.5000 0.5000 0.5000 0.04050(15) Uani 1 16 d DS T P A .
O1 O 0.5000 0.3568(3) 0.3583(4) 0.0722(10) Uani 0.5 2 d DS T P A 1
C6 C 0.5000 0.0000 0.0476(8) 0.095(3) Uani 0.5 4 d S T P . .
C2 C 0.5000 0.1203(4) 0.3556(4) 0.0701(14) Uani 0.5 2 d DS T P A .
C3 C 0.5000 0.0000 0.41964(9) 0.072(2) Uani 0.5 4 d DS T P . .
H3 H 0.5000 0.0000 0.5000 0.086 Uiso 1 8 d DS U P . .
C1 C 0.5000 0.2519(5) 0.4154(4) 0.0662(17) Uani 0.5 2 d DS T P . .
C4 C 0.5000 0.1205(4) 0.2356(4) 0.0821(19) Uani 0.5 2 d DS T P . .
H4 H 0.5000 0.2012 0.1953 0.099 Uiso 0.5 2 calc R U P A .
C5 C 0.5000 0.0000 0.1764(5) 0.087(3) Uani 0.5 4 d DS T P A .
O2 O 0.5000 0.2583(5) 0.5225(4) 0.081(2) Uani 0.5 2 d DS T P A 2


_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 O1 2.176(4) 12_656 ?
In1 O1 2.176(4) 4_565 ?
In1 O1 2.176(4) 9_666 ?
In1 O1 2.176(4) 11_556 ?
In1 O1 2.176(4) 3_665 ?
In1 O1 2.176(4) 2_655 ?
In1 O1 2.176(4) 10_566 ?
In1 O1 2.176(4) . ?
In1 O2 2.422(5) 11_556 ?
In1 O2 2.422(5) 3_665 ?
In1 O2 2.422(5) 10_566 ?
In1 O2 2.422(5) 2_655 ?
O1 C1 1.237(6) . ?
C6 C6 1.104(18) 9_655 ?
C6 C5 1.493(10) . ?
C2 C4 1.392(6) . ?
C2 C3 1.410(4) . ?
C2 C1 1.483(6) . ?
C3 C2 1.410(4) 3_655 ?
C3 C3 1.863(2) 9_656 ?
C3 H3 0.9317(10) . ?
C1 O2 0.722(7) 11_556 ?
C1 O2 1.243(7) . ?
C1 C1 1.961(10) 11_556 ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C4 1.382(5) 3_655 ?
O2 O2 0.523(10) 11_556 ?
O2 C1 0.722(7) 11_556 ?

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 180.0 12_656 4_565 ?
O1 In1 O1 55.24(12) 12_656 9_666 ?
O1 In1 O1 124.76(12) 4_565 9_666 ?
O1 In1 O1 55.24(12) 12_656 11_556 ?
O1 In1 O1 124.76(12) 4_565 11_556 ?
O1 In1 O1 81.94(19) 9_666 11_556 ?
O1 In1 O1 124.76(12) 12_656 3_665 ?
O1 In1 O1 55.24(12) 4_565 3_665 ?
O1 In1 O1 98.06(19) 9_666 3_665 ?
O1 In1 O1 180.0 11_556 3_665 ?
O1 In1 O1 98.06(19) 12_656 2_655 ?
O1 In1 O1 81.94(19) 4_565 2_655 ?
O1 In1 O1 124.76(12) 9_666 2_655 ?
O1 In1 O1 124.76(12) 11_556 2_655 ?
O1 In1 O1 55.24(12) 3_665 2_655 ?
O1 In1 O1 81.94(19) 12_656 10_566 ?
O1 In1 O1 98.06(19) 4_565 10_566 ?
O1 In1 O1 55.24(12) 9_666 10_566 ?
O1 In1 O1 55.24(12) 11_556 10_566 ?
O1 In1 O1 124.76(12) 3_665 10_566 ?
O1 In1 O1 180.0 2_655 10_566 ?
O1 In1 O1 124.76(12) 12_656 . ?
O1 In1 O1 55.24(12) 4_565 . ?
O1 In1 O1 180.0 9_666 . ?
O1 In1 O1 98.06(19) 11_556 . ?
O1 In1 O1 81.94(19) 3_665 . ?
O1 In1 O1 55.24(12) 2_655 . ?
O1 In1 O1 124.76(12) 10_566 . ?
O2 In1 O2 180.0(2) 11_556 3_665 ?
O2 In1 O2 89.33(3) 11_556 10_566 ?
O2 In1 O2 90.67(3) 3_665 10_566 ?
O2 In1 O2 90.67(3) 11_556 2_655 ?
O2 In1 O2 89.33(3) 3_665 2_655 ?
O2 In1 O2 180.0 10_566 2_655 ?
C1 O1 In1 98.6(3) . . ?
C6 C6 C5 180.0 9_655 . ?
C4 C2 C3 121.8(3) . . ?
C4 C2 C1 117.8(4) . . ?
C3 C2 C1 120.3(4) . . ?
C2 C3 C2 116.5(3) . 3_655 ?
C2 C3 C3 121.77(17) . 9_656 ?
C2 C3 C3 121.77(17) 3_655 9_656 ?
C2 C3 H3 121.77(17) . . ?
C2 C3 H3 121.77(17) 3_655 . ?
C3 C3 H3 0.0 9_656 . ?
O2 C1 O2 2.1(3) 11_556 . ?
O2 C1 C2 123.0(8) 11_556 . ?
O1 C1 C2 119.7(4) . . ?
O2 C1 C2 120.8(6) . . ?
O2 C1 C1 5.1(7) 11_556 11_556 ?
O1 C1 C1 122.4(3) . 11_556 ?
O2 C1 C1 2.9(4) . 11_556 ?
C2 C1 C1 117.9(3) . 11_556 ?
O2 C1 In1 63.3(6) 11_556 . ?
O1 C1 In1 54.0(3) . . ?
O2 C1 In1 65.4(4) . . ?
C2 C1 In1 173.7(4) . . ?
C1 C1 In1 68.36(11) 11_556 . ?
C5 C4 C2 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C2 C4 H4 120.2 . . ?
C4 C5 C4 120.5(5) 3_655 . ?
C4 C5 C6 119.7(3) 3_655 . ?
C4 C5 C6 119.7(3) . . ?
O2 O2 C1 174.9(7) 11_556 11_556 ?
O2 O2 C1 2.9(4) 11_556 . ?
C1 O2 C1 172.0(11) 11_556 . ?
O2 O2 In1 83.80(12) 11_556 . ?
C1 O2 In1 101.3(7) 11_556 . ?
C1 O2 In1 86.7(4) . . ?

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
C4 C2 C3 C2 0.000(0) . . . 3_655 ?
C1 C2 C3 C2 180.000(1) . . . 3_655 ?
C4 C2 C3 C3 180.000(0) . . . 9_656 ?
C1 C2 C3 C3 0.000(1) . . . 9_656 ?
In1 O1 C1 C2 180.000(1) . . . . ?
In1 O1 C1 C1 0.000(1) . . . 11_556 ?
C4 C2 C1 O2 180.000(1) . . . 11_556 ?
C3 C2 C1 O2 0.000(2) . . . 11_556 ?
C4 C2 C1 O1 0.000(1) . . . . ?
C3 C2 C1 O1 180.000(1) . . . . ?
C4 C2 C1 O2 180.000(1) . . . . ?
C3 C2 C1 O2 0.000(1) . . . . ?
C4 C2 C1 C1 180.000(1) . . . 11_556 ?
C3 C2 C1 C1 0.000(1) . . . 11_556 ?
C3 C2 C4 C5 0.000(1) . . . . ?
C1 C2 C4 C5 180.000(1) . . . . ?
C2 C4 C5 C4 0.000(0) . . . 3_655 ?
C2 C4 C5 C6 180.000(1) . . . . ?
C2 C1 O2 O2 180.00(2) . . . 11_556 ?
C1 C1 O2 O2 180.00(3) 11_556 . . 11_556 ?
In1 C1 O2 O2 0.00(2) . . . 11_556 ?
O2 C1 O2 In1 0.00(4) 11_556 . . . ?
C2 C1 O2 In1 180.000(1) . . . . ?
C1 C1 O2 In1 180.00(2) 11_556 . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.052



