# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_InOF-24
_database_code_depnum_ccdc_archive 'CCDC 1978532'
loop_
_audit_author_name
_audit_author_address
'Jinjie Qian'
;Wenzhou University
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H2 In N4 O8'
_chemical_formula_weight         420.98

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'
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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'

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

_cell_length_a                   31.3413(7)
_cell_length_b                   31.3413(7)
_cell_length_c                   31.3413(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30786(2)
_cell_formula_units_Z            48
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2768
_cell_measurement_theta_min      3.9650
_cell_measurement_theta_max      60.9920

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             9744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    7.644
_shelx_estimated_absorpt_T_min   0.091
_shelx_estimated_absorpt_T_max   0.115
_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      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11921
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.454
_diffrn_reflns_theta_max         73.281
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2848
_reflns_number_gt                1608
_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    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1305P)²+20.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2848
_refine_ls_number_parameters     127
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2160
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 1.10458(2) 0.750000 0.39542(2) 0.0899(4) Uani 1 2 d S T P . .
O1 O 1.0920(2) 0.67717(18) 0.4256(2) 0.1014(16) Uani 1 1 d . . . . .
O2 O 1.0394(2) 0.63298(17) 0.4455(2) 0.1097(19) Uani 1 1 d . . . . .
N1 N 1.0352(2) 0.7371(2) 0.39557(19) 0.0851(16) Uani 1 1 d . . . . .
C3 C 1.0540(4) 0.6676(3) 0.4293(3) 0.101(3) Uani 1 1 d . . . . .
C2 C 1.0215(3) 0.6993(2) 0.4138(2) 0.0841(19) Uani 1 1 d . . . . .
C1 C 1.000000 0.7582(4) 0.3865(4) 0.096(3) Uani 1 2 d S T P . .
H1 H 1.000000 0.786131 0.374653 0.115 Uiso 1 2 calc R U P . .
N2 N 1.1127(2) 0.7118(2) 0.3391(2) 0.106(2) Uani 1 1 d . . . . .
O4 O 1.0750(4) 0.7927(3) 0.2617(3) 0.182(4) Uani 1 1 d . . . . .
C5 C 1.0973(3) 0.7321(4) 0.2984(4) 0.121(3) Uani 1 1 d . . . . .
C4 C 1.1152(4) 0.6756(4) 0.3244(4) 0.119(5) Uani 1 2 d S T P A .
H4 H 1.120183 0.654461 0.345537 0.143 Uiso 1 2 calc R U P . .
O3A O 1.1043(8) 0.8140(10) 0.3188(9) 0.098(9) Uani 0.26(2) 1 d . U P A 1
C6A C 1.0894(18) 0.7885(18) 0.3196(13) 0.066(8) Uani 0.26(2) 1 d . U P A 1
O3B O 1.0830(5) 0.7936(5) 0.3333(4) 0.097(4) Uani 0.74(2) 1 d . U P A 2
C6B C 1.0863(5) 0.7753(4) 0.2983(6) 0.104(4) Uani 0.74(2) 1 d . U 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 N2 2.147(7) 48_666 ?
In1 N2 2.147(7) . ?
In1 N1 2.211(7) . ?
In1 N1 2.211(7) 48_666 ?
In1 O3B 2.472(15) . ?
In1 O3B 2.472(15) 48_666 ?
In1 O1 2.502(6) 48_666 ?
In1 O1 2.502(6) . ?
O1 C3 1.232(11) . ?
O2 C3 1.284(11) . ?
N1 C1 1.319(9) . ?
N1 C2 1.384(9) . ?
C3 C2 1.502(12) . ?
C2 C2 1.350(16) 54_755 ?
C1 H1 0.9500 . ?
N2 C4 1.228(10) . ?
N2 C5 1.506(13) . ?
O4 C6B 1.318(17) . ?
O4 C6A 1.87(5) . ?
C5 C5 1.35(2) 69_566 ?
C5 C6B 1.395(17) . ?
C5 C6A 1.90(5) . ?
C5 C4 2.03(2) . ?
C4 H4 0.9500 . ?
O3A C6A 0.93(6) . ?
O3B C6B 1.24(2) . ?

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
N2 In1 N2 96.7(4) 48_666 . ?
N2 In1 N1 155.6(3) 48_666 . ?
N2 In1 N1 90.9(3) . . ?
N2 In1 N1 90.9(3) 48_666 48_666 ?
N2 In1 N1 155.6(3) . 48_666 ?
N1 In1 N1 91.7(3) . 48_666 ?
N2 In1 O3B 79.9(5) 48_666 . ?
N2 In1 O3B 72.1(4) . . ?
N1 In1 O3B 80.5(4) . . ?
N1 In1 O3B 132.2(3) 48_666 . ?
N2 In1 O3B 72.1(4) 48_666 48_666 ?
N2 In1 O3B 79.9(5) . 48_666 ?
N1 In1 O3B 132.2(3) . 48_666 ?
N1 In1 O3B 80.5(4) 48_666 48_666 ?
O3B In1 O3B 137.4(7) . 48_666 ?
N2 In1 O1 79.7(3) 48_666 48_666 ?
N2 In1 O1 133.1(3) . 48_666 ?
N1 In1 O1 78.2(2) . 48_666 ?
N1 In1 O1 71.1(2) 48_666 48_666 ?
N2 In1 O1 133.1(3) 48_666 . ?
N2 In1 O1 79.7(3) . . ?
N1 In1 O1 71.1(2) . . ?
N1 In1 O1 78.2(2) 48_666 . ?
O3B In1 O1 139.3(4) . . ?
O3B In1 O1 61.1(3) 48_666 . ?
O1 In1 O1 135.5(3) 48_666 . ?
C3 O1 In1 114.2(5) . . ?
C1 N1 C2 105.0(7) . . ?
C1 N1 In1 136.9(6) . . ?
C2 N1 In1 117.6(5) . . ?
O1 C3 O2 126.0(9) . . ?
O1 C3 C2 117.6(8) . . ?
O2 C3 C2 116.3(9) . . ?
C2 C2 N1 108.1(4) 54_755 . ?
C2 C2 C3 132.7(5) 54_755 . ?
N1 C2 C3 119.3(8) . . ?
N1 C1 N1 113.7(10) 54_755 . ?
N1 C1 H1 123.1 54_755 . ?
N1 C1 H1 123.1 . . ?
C4 N2 C5 95.4(10) . . ?
C4 N2 In1 146.3(9) . . ?
C5 N2 In1 115.0(6) . . ?
C5 C5 C6B 133.2(9) 69_566 . ?
C5 C5 N2 107.5(5) 69_566 . ?
C6B C5 N2 119.4(10) . . ?
C5 C5 C6A 154.6(14) 69_566 . ?
N2 C5 C6A 97.9(15) . . ?
C5 C5 C4 70.5(3) 69_566 . ?
C6B C5 C4 156.2(11) . . ?
N2 C5 C4 37.0(4) . . ?
C6A C5 C4 134.9(15) . . ?
N2 C4 N2 133.6(17) . 69_566 ?
N2 C4 C5 86.5(11) . 69_566 ?
N2 C4 C5 47.6(8) 69_566 69_566 ?
N2 C4 C5 47.6(8) . . ?
N2 C4 C5 86.5(11) 69_566 . ?
C5 C4 C5 38.9(7) 69_566 . ?
N2 C4 H4 113.2 . . ?
N2 C4 H4 113.2 69_566 . ?
C5 C4 H4 159.2 69_566 . ?
C5 C4 H4 159.2 . . ?
O3A C6A O4 92(3) . . ?
O3A C6A C5 137(3) . . ?
O4 C6A C5 76(2) . . ?
C6B O3B In1 114.7(11) . . ?
O3B C6B O4 123.7(14) . . ?
O3B C6B C5 117.8(16) . . ?
O4 C6B C5 118.0(14) . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.086


# SQUEEZE RESULTS (Version = 270519)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.010 -0.007 16500 2850 ' '
2 0.500 0.000 0.250 20 -2 ' '
3 0.294 0.000 0.294 34 2 ' '
4 0.706 0.000 0.294 33 2 ' '
5 0.250 0.000 0.500 20 -2 ' '
6 0.750 0.000 0.500 20 -2 ' '
7 0.294 0.000 0.705 33 2 ' '
8 0.706 0.000 0.706 33 2 ' '
9 0.500 0.000 0.750 20 -2 ' '
10 0.500 0.206 0.206 34 2 ' '
11 0.206 0.206 0.500 34 2 ' '
12 0.794 0.206 0.500 34 2 ' '
13 0.500 0.206 0.794 33 2 ' '
14 0.500 0.250 0.000 20 -2 ' '
15 0.000 0.250 0.500 20 -2 ' '
16 0.294 0.294 0.000 33 2 ' '
17 0.706 0.294 0.000 33 2 ' '
18 0.000 0.294 0.294 33 2 ' '
19 0.000 0.294 0.706 33 2 ' '
20 0.250 0.500 0.000 20 -2 ' '
21 0.750 0.500 0.000 20 -2 ' '
22 0.206 0.500 0.206 33 2 ' '
23 0.794 0.500 0.205 33 2 ' '
24 0.000 0.500 0.250 20 -2 ' '
25 0.000 0.500 0.750 20 -2 ' '
26 0.206 0.500 0.794 33 2 ' '
27 0.794 0.500 0.794 34 2 ' '
28 0.294 0.706 0.000 34 2 ' '
29 0.706 0.706 0.000 34 2 ' '
30 0.000 0.706 0.294 33 2 ' '
31 0.000 0.706 0.706 34 2 ' '
32 0.500 0.750 0.000 20 -2 ' '
33 0.000 0.750 0.500 20 -2 ' '
34 0.500 0.794 0.206 33 2 ' '
35 0.206 0.794 0.500 33 2 ' '
36 0.794 0.794 0.500 33 2 ' '
37 0.500 0.794 0.794 33 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
