# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 2155811'
loop_
_audit_author_name
_audit_author_address
'Junyi Qiao'
;Jilin University
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.02.24 svn.r684696ac for OlexSys, GUI svn.r6476)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        JLU-MOF116
_chemical_formula_moiety         'C46 H26 In3 N4 O20, 1[C21H55N8O13]'
_chemical_formula_sum            'C67 H81 In3 N12 O33'
_chemical_formula_weight         1926.89
_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      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'x, y, -z'
'-y-1/2, x-1/2, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   30.241(4)
_cell_length_b                   30.241(4)
_cell_length_c                   18.297(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16734(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            125746
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                5954
_reflns_number_total             7811
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{C2, C2A}
{C12, C12A}
3. Restrained distances
 C7-C6 \\sim C7A-C6
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 N1A-C12A \\sim N1-C12
 with sigma of 0.02
 C9A-C11A \\sim C9-C11
 with sigma of 0.02
 N1A-C11A \\sim N1-C11
 with sigma of 0.02
 O7A-C11A \\sim O7-C11
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C8A \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C9A \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C12A \\sim C12: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C13A \\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5A \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C2A \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C3A \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C4A \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O7 \\sim O7A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N1 \\sim N1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C11A \\sim C11: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C10 \\sim C10A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O7) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) = Uanis(C2A)
Uanis(C12) = Uanis(C12A)
5. Rigid body (RIGU) restrains
 C5A, C2A, C3A, C4A, C12A, C13A, N1A, C11A, C9A, C10A, C8A, C7A, C6, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5, C2, C3, C4, C12, C13, N1, C11, O7, C9, C10, C8, C7, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(C4A)=Sof(H4A)=
 Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(C5A)=Sof(H5A)=Sof(N1A)=Sof(H1A)=Sof(C11A)=
 Sof(O7A)=1-FVAR(1)
 Sof(C7A)=Sof(C10A)=Sof(H10A)=0.5*(1-FVAR(2))
 Sof(C7)=Sof(C10)=Sof(H10)=0.5*FVAR(2)
 Sof(C8)=Sof(H8)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=
 Sof(C2)=Sof(C5)=Sof(H5)=Sof(C9)=Sof(N1)=Sof(H1)=Sof(C11)=Sof(O7)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C4(H4), C3(H3), C5(H5), C10(H10), N1(H1), C8A(H8A),
 C10A(H10A), C13A(H13A), C4A(H4A), C3A(H3A), C5A(H5A), N1A(H1A)
7.b Fitted hexagon refined as free rotating group:
 C13(C12,C4,C3,C2,C5), C13A(C12A,C4A,C3A,C2A,C5A)
;
_atom_sites_solution_hydrogens   geom
_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 0.74614(2) 0.25386(2) 1.09686(2) 0.03369(13) Uani 1 2 d S T P . .
In2 In 0.67515(2) 0.32485(2) 1.000000 0.04953(17) Uani 1 4 d S T P . .
O1 O 0.72276(10) 0.27724(10) 1.000000 0.0390(10) Uani 1 4 d S T P . .
O5 O 0.74372(10) 0.18525(8) 1.06153(14) 0.0604(7) Uani 1 1 d . . . . .
C6 C 0.74511(18) 0.16647(16) 1.000000 0.0489(12) Uani 1 2 d DS T P . .
C7 C 0.7527(5) 0.1173(3) 1.000000 0.041(3) Uani 0.608(13) 2 d DS T P A 1
O6 O 0.77119(11) 0.22881(11) 1.1970(2) 0.0777(12) Uani 1 2 d S T P . .
O3 O 0.68192(10) 0.24874(11) 1.14622(17) 0.0745(9) Uani 1 1 d . . . . .
O4 O 0.63642(10) 0.29247(12) 0.91535(16) 0.0812(9) Uani 1 1 d . . . . .
C8 C 0.7544(8) 0.0955(4) 0.9342(6) 0.066(5) Uani 0.608(13) 1 d D U P A 1
H8 H 0.754982 0.111518 0.890800 0.079 Uiso 0.608(13) 1 calc R U P A 1
O2 O 0.62539(14) 0.37461(14) 1.000000 0.111(3) Uani 1 4 d S T P . .
C1 C 0.64486(14) 0.26788(15) 0.8633(2) 0.0615(10) Uani 1 1 d . . . . .
C13 C 0.7824(3) -0.04076(19) 0.7455(4) 0.103(4) Uani 0.608(13) 1 d G U P A 1
H13 H 0.799549 -0.015255 0.744310 0.123 Uiso 0.608(13) 1 calc R U P A 1
C12 C 0.75234(19) -0.04731(13) 0.8019(2) 0.1053(17) Uani 0.608(13) 1 d DG U P A
1
C4 C 0.7267(3) -0.0854(2) 0.8037(4) 0.102(4) Uani 0.608(13) 1 d G U P A 1
H4 H 0.706578 -0.089814 0.841437 0.123 Uiso 0.608(13) 1 calc R U P A 1
C3 C 0.7311(3) -0.11700(19) 0.7489(4) 0.095(4) Uani 0.608(13) 1 d G U P A 1
H3 H 0.713902 -0.142510 0.750086 0.114 Uiso 0.608(13) 1 calc R U P A 1
C2 C 0.76111(16) -0.11045(12) 0.69247(19) 0.0764(12) Uani 0.608(13) 1 d G U P A
1
C5 C 0.7868(3) -0.0723(2) 0.6907(3) 0.085(3) Uani 0.608(13) 1 d G U P A 1
H5 H 0.806872 -0.067952 0.652957 0.102 Uiso 0.608(13) 1 calc R U P A 1
C10 C 0.7487(9) 0.0251(8) 1.000000 0.096(7) Uani 0.608(13) 2 d DS TU P A 1
H10 H 0.740723 -0.004559 1.000001 0.115 Uiso 0.608(13) 2 calc R U P A 1
C9 C 0.755(3) 0.0500(6) 0.9323(7) 0.095(6) Uani 0.608(13) 1 d D U P A 1
N1 N 0.7553(6) -0.0160(4) 0.8614(8) 0.101(5) Uani 0.608(13) 1 d D U P A 1
H1 H 0.749854 -0.026874 0.903919 0.121 Uiso 0.608(13) 1 calc R U P A 1
C11 C 0.7652(8) 0.0273(5) 0.8610(7) 0.109(6) Uani 0.608(13) 1 d D U P A 1
O7 O 0.7843(5) 0.0462(3) 0.8103(5) 0.113(3) Uani 0.608(13) 1 d D U P A 1
C7A C 0.7368(7) 0.1174(4) 1.000000 0.044(5) Uani 0.392(13) 2 d DS T P A 2
C8A C 0.7406(14) 0.0929(8) 0.9378(11) 0.075(7) Uani 0.392(13) 1 d D U P A 2
H8A H 0.736427 0.107362 0.893486 0.090 Uiso 0.392(13) 1 calc R U P A 2
C9A C 0.750(4) 0.0485(10) 0.9353(11) 0.097(7) Uani 0.392(13) 1 d D U P A 2
C10A C 0.7668(15) 0.0256(12) 1.000000 0.098(8) Uani 0.392(13) 2 d DS TU P A 2
H10A H 0.784830 0.000649 1.000000 0.117 Uiso 0.392(13) 2 calc R U P A 2
C13A C 0.7630(7) -0.0338(3) 0.7328(6) 0.097(4) Uani 0.392(13) 1 d G U P A 2
H13A H 0.767072 -0.003930 0.722399 0.116 Uiso 0.392(13) 1 calc R U P A 2
C12A C 0.75234(19) -0.04731(13) 0.8019(2) 0.1053(17) Uani 0.392(13) 1 d DG U P
A 2
C4A C 0.7453(7) -0.0908(4) 0.8198(5) 0.104(4) Uani 0.392(13) 1 d G U P A 2
H4A H 0.737545 -0.098830 0.867152 0.125 Uiso 0.392(13) 1 calc R U P A 2
C3A C 0.7499(6) -0.1226(3) 0.7654(7) 0.093(4) Uani 0.392(13) 1 d G U P A 2
H3A H 0.745672 -0.152238 0.776886 0.112 Uiso 0.392(13) 1 calc R U P A 2
C2A C 0.76111(16) -0.11045(12) 0.69247(19) 0.0764(12) Uani 0.392(13) 1 d G U P
A 2
C5A C 0.7677(6) -0.0655(3) 0.6785(5) 0.086(4) Uani 0.392(13) 1 d G U P A 2
H5A H 0.775363 -0.056647 0.631496 0.103 Uiso 0.392(13) 1 calc R U P A 2
N1A N 0.7368(10) -0.0175(7) 0.8590(13) 0.104(6) Uani 0.392(13) 1 d D U P A 2
H1A H 0.719687 -0.028013 0.892289 0.125 Uiso 0.392(13) 1 calc R U P A 2
C11A C 0.7476(13) 0.0251(7) 0.8626(10) 0.110(6) Uani 0.392(13) 1 d D U P A 2
O7A O 0.7502(7) 0.0462(4) 0.8052(7) 0.107(4) Uani 0.392(13) 1 d 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 O1 2.035(2) . ?
In1 O5 2.174(3) 15_665 ?
In1 O5 2.174(3) . ?
In1 O6 2.122(4) . ?
In1 O3 2.147(3) . ?
In1 O3 2.147(3) 15_665 ?
In2 O1 2.036(4) . ?
In2 O4 2.175(3) 8_667 ?
In2 O4 2.175(3) . ?
In2 O4 2.175(3) 15_665 ?
In2 O4 2.175(3) 11_557 ?
In2 O2 2.128(6) . ?
O5 C6 1.262(3) . ?
C6 C7 1.504(10) . ?
C6 C7A 1.505(13) . ?
C7 C8 1.374(8) 11_557 ?
C7 C8 1.374(8) . ?
O3 C1 1.273(5) 11_557 ?
O4 C1 1.234(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(13) . ?
C1 C2 1.472(19) 12_657 ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C13 C5 1.3900 . ?
C12 C4 1.3900 . ?
C12 N1 1.445(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 C5 1.3900 . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.46(3) . ?
C10 C9 1.46(3) 11_557 ?
C9 C11 1.504(16) . ?
N1 H1 0.8600 . ?
N1 C11 1.344(10) . ?
C11 O7 1.233(11) . ?
C7A C8A 1.364(13) 11_557 ?
C7A C8A 1.364(13) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.374(17) . ?
C9A C10A 1.46(3) . ?
C9A C11A 1.51(2) . ?
C10A H10A 0.9300 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.368(13) . ?
C13A C5A 1.3900 . ?
C12A C4A 1.372(13) . ?
C12A N1A 1.458(13) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.425(12) . ?
C2A C5A 1.396(11) . ?
C5A H5A 0.9300 . ?
N1A H1A 0.8600 . ?
N1A C11A 1.332(13) . ?
C11A O7A 1.230(16) . ?

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 O5 93.50(10) . 15_665 ?
O1 In1 O5 93.50(10) . . ?
O1 In1 O6 179.11(17) . . ?
O1 In1 O3 94.42(12) . . ?
O1 In1 O3 94.42(12) . 15_665 ?
O5 In1 O5 88.61(16) . 15_665 ?
O6 In1 O5 85.87(11) . 15_665 ?
O6 In1 O5 85.87(11) . . ?
O6 In1 O3 86.22(13) . 15_665 ?
O6 In1 O3 86.22(13) . . ?
O3 In1 O5 172.06(11) 15_665 . ?
O3 In1 O5 91.48(11) . . ?
O3 In1 O5 172.06(11) . 15_665 ?
O3 In1 O5 91.48(11) 15_665 15_665 ?
O3 In1 O3 87.33(18) 15_665 . ?
O1 In2 O4 93.58(9) . 8_667 ?
O1 In2 O4 93.58(9) . . ?
O1 In2 O4 93.58(9) . 15_665 ?
O1 In2 O4 93.58(9) . 11_557 ?
O1 In2 O2 180.0 . . ?
O4 In2 O4 172.84(17) 8_667 . ?
O4 In2 O4 90.84(18) 11_557 . ?
O4 In2 O4 88.72(19) 8_667 11_557 ?
O4 In2 O4 90.84(18) 8_667 15_665 ?
O4 In2 O4 172.84(17) 15_665 11_557 ?
O4 In2 O4 88.72(19) 15_665 . ?
O2 In2 O4 86.42(9) . . ?
O2 In2 O4 86.42(9) . 15_665 ?
O2 In2 O4 86.42(9) . 11_557 ?
O2 In2 O4 86.42(9) . 8_667 ?
In1 O1 In1 121.1(2) . 11_557 ?
In1 O1 In2 119.43(10) 11_557 . ?
In1 O1 In2 119.43(10) . . ?
C6 O5 In1 133.9(3) . . ?
O5 C6 O5 126.3(5) . 11_557 ?
O5 C6 C7 116.7(2) . . ?
O5 C6 C7 116.7(2) 11_557 . ?
O5 C6 C7A 116.0(3) 11_557 . ?
O5 C6 C7A 116.0(3) . . ?
C8 C7 C6 118.7(7) 11_557 . ?
C8 C7 C6 118.7(7) . . ?
C8 C7 C8 122.4(15) 11_557 . ?
C1 O3 In1 134.9(3) 11_557 . ?
C1 O4 In2 135.2(3) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(13) . . ?
C9 C8 H8 119.9 . . ?
O3 C1 C2 118(2) 11_557 12_657 ?
O4 C1 O3 124.2(4) . 11_557 ?
O4 C1 C2 118(2) . 12_657 ?
C12 C13 H13 120.0 . . ?
C12 C13 C5 120.0 . . ?
C5 C13 H13 120.0 . . ?
C13 C12 N1 115.2(7) . . ?
C4 C12 C13 120.0 . . ?
C4 C12 N1 124.1(7) . . ?
C12 C4 H4 120.0 . . ?
C12 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 120.4(3) . 10_667 ?
C5 C2 C1 119.5(3) . 10_667 ?
C5 C2 C3 120.0 . . ?
C13 C5 H5 120.0 . . ?
C2 C5 C13 120.0 . . ?
C2 C5 H5 120.0 . . ?
C9 C10 H10 122.1 11_557 . ?
C9 C10 H10 122.1 . . ?
C9 C10 C9 116(4) . 11_557 ?
C8 C9 C10 119.3(15) . . ?
C8 C9 C11 118.8(18) . . ?
C10 C9 C11 121.9(14) . . ?
C12 N1 H1 114.8 . . ?
C11 N1 C12 130.4(14) . . ?
C11 N1 H1 114.8 . . ?
N1 C11 C9 113.3(17) . . ?
O7 C11 C9 122(2) . . ?
O7 C11 N1 124.2(14) . . ?
C8A C7A C6 121.5(13) . . ?
C8A C7A C6 121.5(13) 11_557 . ?
C8A C7A C8A 113(3) 11_557 . ?
C7A C8A H8A 117.4 . . ?
C7A C8A C9A 125(2) . . ?
C9A C8A H8A 117.4 . . ?
C8A C9A C10A 121(4) . . ?
C8A C9A C11A 118(2) . . ?
C10A C9A C11A 120.6(19) . . ?
C9A C10A C9A 108(4) 11_557 . ?
C9A C10A H10A 125.9 11_557 . ?
C9A C10A H10A 125.9 . . ?
C12A C13A H13A 120.7 . . ?
C12A C13A C5A 118.6(4) . . ?
C5A C13A H13A 120.7 . . ?
C13A C12A N1A 123.6(13) . . ?
C4A C12A C13A 123.0(7) . . ?
C4A C12A N1A 111.9(12) . . ?
C12A C4A H4A 120.8 . . ?
C12A C4A C3A 118.5(4) . . ?
C3A C4A H4A 120.8 . . ?
C4A C3A H3A 119.5 . . ?
C4A C3A C2A 121.1(4) . . ?
C2A C3A H3A 119.5 . . ?
C3A C2A C5A 117.1(7) . . ?
C13A C5A H5A 119.1 . . ?
C2A C5A C13A 121.8(4) . . ?
C2A C5A H5A 119.1 . . ?
C12A N1A H1A 118.2 . . ?
C11A N1A C12A 124(2) . . ?
C11A N1A H1A 118.2 . . ?
N1A C11A C9A 121(3) . . ?
O7A C11A C9A 120(2) . . ?
O7A C11A N1A 118(2) . . ?

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 O5 C6 O5 -8.3(9) . . . 11_557 ?
In1 O5 C6 C7 166.6(6) . . . . ?
In1 O5 C6 C7A -172.8(10) . . . . ?
In2 O4 C1 O3 12.5(7) . . . 11_557 ?
In2 O4 C1 C2 -165.7(16) . . . 12_657 ?
O5 C6 C7 C8 179.9(13) . . . . ?
O5 C6 C7 C8 4.7(17) . . . 11_557 ?
O5 C6 C7 C8 -4.7(17) 11_557 . . . ?
O5 C6 C7 C8 -179.9(13) 11_557 . . 11_557 ?
O5 C6 C7A C8A 19(3) 11_557 . . . ?
O5 C6 C7A C8A 175(2) 11_557 . . 11_557 ?
O5 C6 C7A C8A -19(3) . . . 11_557 ?
O5 C6 C7A C8A -175(2) . . . . ?
C6 C7 C8 C9 -171(4) . . . . ?
C6 C7A C8A C9A 154(7) . . . . ?
C7 C8 C9 C10 8(8) . . . . ?
C7 C8 C9 C11 -169(4) . . . . ?
C8 C7 C8 C9 4(5) 11_557 . . . ?
C8 C9 C11 N1 -165(5) . . . . ?
C8 C9 C11 O7 21(7) . . . . ?
C1 C2 C5 C13 -176.4(4) 10_667 . . . ?
C1 C2A C5A C13A -177.1(10) 10_667 . . . ?
C13 C12 C4 C3 0.0 . . . . ?
C13 C12 N1 C11 35(2) . . . . ?
C12 C13 C5 C2 0.0 . . . . ?
C12 C4 C3 C2 0.0 . . . . ?
C12 N1 C11 C9 168(3) . . . . ?
C12 N1 C11 O7 -19(4) . . . . ?
C4 C12 N1 C11 -154.6(17) . . . . ?
C4 C3 C2 C1 176.4(4) . . . 10_667 ?
C4 C3 C2 C5 0.0 . . . . ?
C3 C2 C5 C13 0.0 . . . . ?
C5 C13 C12 C4 0.0 . . . . ?
C5 C13 C12 N1 170.9(10) . . . . ?
C10 C9 C11 N1 17(7) . . . . ?
C10 C9 C11 O7 -156(5) . . . . ?
C9 C10 C9 C8 -19(11) 11_557 . . . ?
C9 C10 C9 C11 158.7(17) 11_557 . . . ?
N1 C12 C4 C3 -170.0(11) . . . . ?
C7A C8A C9A C10A -14(14) . . . . ?
C7A C8A C9A C11A 173(6) . . . . ?
C8A C7A C8A C9A -4(9) 11_557 . . . ?
C8A C9A C10A C9A 28(17) . . . 11_557 ?
C8A C9A C11A N1A -150(7) . . . . ?
C8A C9A C11A O7A 21(12) . . . . ?
C10A C9A C11A N1A 37(13) . . . . ?
C10A C9A C11A O7A -152(7) . . . . ?
C13A C12A C4A C3A 1(2) . . . . ?
C13A C12A N1A C11A -28(4) . . . . ?
C12A C13A C5A C2A 1(2) . . . . ?
C12A C4A C3A C2A -1(2) . . . . ?
C12A N1A C11A C9A -150(6) . . . . ?
C12A N1A C11A O7A 38(5) . . . . ?
C4A C12A N1A C11A 166(3) . . . . ?
C4A C3A C2A C1 177.2(10) . . . 10_667 ?
C4A C3A C2A C5A 1(2) . . . . ?
C3A C2A C5A C13A -1(2) . . . . ?
C5A C13A C12A C4A -1(2) . . . . ?
C5A C13A C12A N1A -165.5(17) . . . . ?
N1A C12A C4A C3A 167.2(18) . . . . ?
C11A C9A C10A C9A -158(3) . . . 11_557 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.008 -0.003 -0.017 12762 1376 '4 C21H55N8O13'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT910_111_sq              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: 21 low-order reflections have been omitted from the final least-squares refinement.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2155812'
loop_
_audit_author_name
_audit_author_address
'Junyi Qiao'
;Jilin University
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.02.24 svn.r684696ac for OlexSys, GUI svn.r6476)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        JLU-MOF117
_chemical_formula_moiety         'C60 H30 In3 N6 O22, 1[C18H54N7O15]'
_chemical_formula_sum            'C78 H84 In3 N13 O37'
_chemical_formula_weight         2140.04
_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      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.1206(4)
_cell_length_b                   28.9071(7)
_cell_length_c                   29.2586(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17017.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    302.16
_cell_measurement_theta_max      25.260
_cell_measurement_theta_min      2.253
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.835
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33303
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      302.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5718
_reflns_number_total             8131
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         8131
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C18_$1-C0AA \\sim C6-C2_$3
 with sigma of 0.02
 O0AA-C0AA \\sim O1AA-C6
 with sigma of 0.02
 N2-C0AA \\sim N2-C6
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N2, C0AA, O0AA, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, C6, O1AA, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(O1AA)=Sof(C6)=1-FVAR(1)
 Sof(O0AA)=Sof(C0AA)=FVAR(1)
 Fixed Sof: C17(0.5) H17(0.5) C18(0.5) C19(0.5) H19(0.5) C2(0.5) C1(0.5)
 H1(0.5) C16(0.5) O1(0.5) C15(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C12(H12), C25(H25), C13(H13), C22(H22), C17(H17), C19(H19), C1(H1),
 C23(H23)
5.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C2,C1,C16)
;
_atom_sites_solution_hydrogens   geom
_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 0.41273(2) 0.250000 0.68077(2) 0.04507(10) Uani 1 2 d S T P . .
In2 In 0.500000 0.250000 0.57616(2) 0.04881(13) Uani 1 4 d S T P . .
O4 O 0.500000 0.250000 0.64571(13) 0.0470(9) Uani 1 4 d S T P . .
O11 O 0.36846(10) 0.19810(9) 0.63642(9) 0.0778(7) Uani 1 1 d . . . . .
O3 O 0.44393(12) 0.30303(8) 0.72826(9) 0.0768(7) Uani 1 1 d . . . . .
O10 O 0.42214(11) 0.19874(9) 0.56986(9) 0.0778(7) Uani 1 1 d . . . . .
O6 O 0.500000 0.250000 0.50300(18) 0.1041(18) Uani 1 4 d S T P . .
O7 O 0.32147(16) 0.250000 0.71612(15) 0.1012(13) Uani 1 2 d S T P . .
C10 C 0.500000 0.31689(17) 0.74154(18) 0.0719(13) Uani 1 2 d S T P . .
C20 C 0.37449(16) 0.18772(12) 0.59531(14) 0.0655(9) Uani 1 1 d . . . . .
C11 C 0.500000 0.35513(18) 0.77655(19) 0.0749(14) Uani 1 2 d S T P . .
C21 C 0.31970(16) 0.16005(13) 0.57391(15) 0.0785(11) Uani 1 1 d . . . . .
N2 N 0.15768(16) 0.09101(15) 0.51463(17) 0.1301(16) Uani 1 1 d D . . . .
N1 N 0.500000 0.4646(2) 0.8708(2) 0.139(3) Uani 1 2 d S T P . .
C26 C 0.32044(19) 0.14742(18) 0.52939(17) 0.1156(18) Uani 1 1 d . . . . .
H26 H 0.357441 0.154446 0.511652 0.139 Uiso 1 1 calc R U . . .
C24 C 0.2139(2) 0.11339(16) 0.53534(18) 0.1044(16) Uani 1 1 d . . . . .
C14 C 0.500000 0.4267(2) 0.8402(2) 0.103(2) Uani 1 2 d S T P . .
C12 C 0.5584(2) 0.37343(17) 0.79209(18) 0.1152(18) Uani 1 1 d . . . . .
H12 H 0.598619 0.362503 0.780714 0.138 Uiso 1 1 calc R U . . .
C25 C 0.2680(2) 0.1245(2) 0.50976(18) 0.133(2) Uani 1 1 d . . . . .
H25 H 0.269509 0.116618 0.478963 0.159 Uiso 1 1 calc R U . . .
C13 C 0.5581(2) 0.40805(19) 0.82459(19) 0.134(2) Uani 1 1 d . . . . .
H13 H 0.598211 0.418923 0.836100 0.160 Uiso 1 1 calc R U . A .
C22 C 0.2667(2) 0.14664(19) 0.59987(18) 0.129(2) Uani 1 1 d . . . . .
H22 H 0.265728 0.153239 0.630970 0.155 Uiso 1 1 calc R U . . .
C17 C 0.5541(3) 0.5309(4) 0.9389(3) 0.093(4) Uani 0.5 1 d G . P A -1
H17 H 0.587824 0.518009 0.921302 0.112 Uiso 0.5 1 calc R U P A -1
C18 C 0.5689(2) 0.5649(4) 0.9709(3) 0.104(4) Uani 0.5 1 d G . P A -1
C19 C 0.5185(2) 0.5842(2) 0.9972(2) 0.100(4) Uani 0.5 1 d G . P A -1
H19 H 0.528460 0.606965 1.018623 0.121 Uiso 0.5 1 calc R U P A -1
C2 C 0.4533(2) 0.5694(3) 0.9916(3) 0.091(3) Uani 0.5 1 d G . P A -1
C1 C 0.4385(3) 0.5353(4) 0.9597(3) 0.095(4) Uani 0.5 1 d G . P A -1
H1 H 0.394848 0.525449 0.955905 0.114 Uiso 0.5 1 calc R U P A -1
C16 C 0.4889(4) 0.51610(19) 0.93331(19) 0.085(3) Uani 0.5 1 d G . P A -1
C23 C 0.2142(2) 0.1232(2) 0.5797(2) 0.150(2) Uani 1 1 d . . . . .
H23 H 0.178377 0.114031 0.597605 0.180 Uiso 1 1 calc R U . . .
O1 O 0.5827(3) 0.4580(3) 0.9069(3) 0.141(3) Uani 0.5 1 d . . P A -1
C15 C 0.5283(3) 0.4766(3) 0.9025(3) 0.092(3) Uani 0.5 1 d . . P A -1
O0AA O 0.1815(4) 0.0827(4) 0.4394(3) 0.214(5) Uani 0.535(5) 1 d D . P B 1
C0AA C 0.1439(5) 0.0784(4) 0.4760(4) 0.142(4) Uani 0.535(5) 1 d D . P B 1
O1AA O 0.0754(4) 0.1141(5) 0.5558(4) 0.216(7) Uani 0.465(5) 1 d D . P B 2
C6 C 0.0974(4) 0.0932(4) 0.5221(4) 0.124(4) Uani 0.465(5) 1 d D . P B 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 O4 2.034(2) . ?
In1 O11 2.174(2) 11_565 ?
In1 O11 2.174(2) . ?
In1 O3 2.162(2) . ?
In1 O3 2.162(2) 11_565 ?
In1 O7 2.107(3) . ?
In2 O4 2.035(4) . ?
In2 O10 2.164(2) . ?
In2 O10 2.164(2) 12_655 ?
In2 O10 2.164(2) 2_655 ?
In2 O10 2.164(2) 11_565 ?
In2 O6 2.141(5) . ?
O11 C20 1.246(4) . ?
O3 C10 1.259(3) . ?
O10 C20 1.255(4) . ?
C10 C11 1.507(7) . ?
C20 C21 1.499(4) . ?
C11 C12 1.367(5) . ?
C11 C12 1.367(5) 12_655 ?
C21 C26 1.353(6) . ?
C21 C22 1.366(5) . ?
N2 C24 1.437(5) . ?
N2 C0AA 1.219(10) . ?
N2 C6 1.234(8) . ?
N1 C14 1.416(7) . ?
N1 C15 1.141(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.371(5) . ?
C24 C25 1.360(6) . ?
C24 C23 1.327(6) . ?
C14 C13 1.364(5) . ?
C14 C13 1.364(5) 12_655 ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.387(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C2 1.3900 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C16 1.3900 . ?
C16 C15 1.658(9) . ?
C23 H23 0.9300 . ?
O1 C15 1.226(8) . ?
O0AA C0AA 1.317(11) . ?
O1AA C6 1.237(10) . ?

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 O11 93.02(9) . . ?
O4 In1 O11 93.02(9) . 11_565 ?
O4 In1 O3 94.21(9) . 11_565 ?
O4 In1 O3 94.21(9) . . ?
O4 In1 O7 179.11(15) . . ?
O11 In1 O11 87.26(14) . 11_565 ?
O3 In1 O11 90.76(10) 11_565 . ?
O3 In1 O11 90.76(10) . 11_565 ?
O3 In1 O11 172.60(9) 11_565 11_565 ?
O3 In1 O11 172.60(9) . . ?
O3 In1 O3 90.30(14) 11_565 . ?
O7 In1 O11 86.33(11) . . ?
O7 In1 O11 86.33(11) . 11_565 ?
O7 In1 O3 86.42(11) . . ?
O7 In1 O3 86.42(11) . 11_565 ?
O4 In2 O10 94.88(7) . 12_655 ?
O4 In2 O10 94.88(7) . 11_565 ?
O4 In2 O10 94.88(7) . 2_655 ?
O4 In2 O10 94.89(7) . . ?
O4 In2 O6 180.0 . . ?
O10 In2 O10 170.23(14) 12_655 11_565 ?
O10 In2 O10 170.23(14) . 2_655 ?
O10 In2 O10 92.75(13) 2_655 11_565 ?
O10 In2 O10 86.42(13) . 11_565 ?
O10 In2 O10 92.75(13) . 12_655 ?
O10 In2 O10 86.42(13) 2_655 12_655 ?
O6 In2 O10 85.12(7) . 2_655 ?
O6 In2 O10 85.12(7) . 11_565 ?
O6 In2 O10 85.11(7) . . ?
O6 In2 O10 85.12(7) . 12_655 ?
In1 O4 In1 119.42(19) . 2_655 ?
In1 O4 In2 120.29(9) 2_655 . ?
In1 O4 In2 120.29(9) . . ?
C20 O11 In1 134.6(2) . . ?
C10 O3 In1 133.2(3) . . ?
C20 O10 In2 132.6(2) . . ?
O3 C10 O3 127.4(5) 12_655 . ?
O3 C10 C11 116.3(2) . . ?
O3 C10 C11 116.3(2) 12_655 . ?
O11 C20 O10 125.9(3) . . ?
O11 C20 C21 117.4(3) . . ?
O10 C20 C21 116.7(4) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 C10 120.7(3) 12_655 . ?
C12 C11 C12 118.6(5) 12_655 . ?
C26 C21 C20 122.5(4) . . ?
C26 C21 C22 117.9(4) . . ?
C22 C21 C20 119.6(4) . . ?
C0AA N2 C24 134.8(6) . . ?
C6 N2 C24 132.5(6) . . ?
C15 N1 C14 138.5(7) . . ?
C21 C26 H26 119.2 . . ?
C21 C26 C25 121.7(4) . . ?
C25 C26 H26 119.2 . . ?
C25 C24 N2 120.3(5) . . ?
C23 C24 N2 120.7(4) . . ?
C23 C24 C25 118.9(4) . . ?
C13 C14 N1 121.1(3) 12_655 . ?
C13 C14 N1 121.1(3) . . ?
C13 C14 C13 117.8(6) . 12_655 ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C2 120.0 . . ?
C2 C19 H19 120.0 . . ?
C1 C2 C19 120.0 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C16 120.0 . . ?
C16 C1 H1 120.0 . . ?
C17 C16 C15 79.9(5) . . ?
C1 C16 C17 120.0 . . ?
C1 C16 C15 157.9(6) . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
N1 C15 C16 114.4(6) . . ?
N1 C15 O1 113.4(6) . . ?
O1 C15 C16 132.2(7) . . ?
N2 C0AA O0AA 126.5(8) . . ?
N2 C6 O1AA 121.2(8) . . ?

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 O11 C20 O10 18.8(6) . . . . ?
In1 O11 C20 C21 -160.4(2) . . . . ?
In1 O3 C10 O3 2.5(9) . . . 12_655 ?
In1 O3 C10 C11 -178.9(3) . . . . ?
In2 O10 C20 O11 -16.2(6) . . . . ?
In2 O10 C20 C21 163.0(2) . . . . ?
O11 C20 C21 C26 179.0(4) . . . . ?
O11 C20 C21 C22 -1.2(6) . . . . ?
O3 C10 C11 C12 178.1(5) 12_655 . . 12_655 ?
O3 C10 C11 C12 -0.6(8) . . . 12_655 ?
O3 C10 C11 C12 0.6(8) 12_655 . . . ?
O3 C10 C11 C12 -178.1(5) . . . . ?
O10 C20 C21 C26 -0.3(6) . . . . ?
O10 C20 C21 C22 179.5(4) . . . . ?
C10 C11 C12 C13 -179.2(6) . . . . ?
C20 C21 C26 C25 -176.0(5) . . . . ?
C20 C21 C22 C23 176.6(5) . . . . ?
C11 C12 C13 C14 -3.6(11) . . . . ?
C21 C26 C25 C24 -0.9(9) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
N2 C24 C25 C26 177.6(5) . . . . ?
N2 C24 C23 C22 -177.0(5) . . . . ?
N1 C14 C13 C12 -175.0(7) . . . . ?
C26 C21 C22 C23 -3.6(8) . . . . ?
C24 N2 C0AA O0AA 0(2) . . . . ?
C24 N2 C6 O1AA -9(2) . . . . ?
C14 N1 C15 C16 -160.5(7) . . . . ?
C14 N1 C15 O1 20.3(19) . . . . ?
C12 C11 C12 C13 3.3(11) 12_655 . . . ?
C25 C24 C23 C22 3.6(10) . . . . ?
C13 C14 C13 C12 3.8(13) 12_655 . . . ?
C22 C21 C26 C25 4.2(8) . . . . ?
C17 C18 C19 C2 0.0 . . . . ?
C17 C16 C15 N1 -144.8(11) . . . . ?
C17 C16 C15 O1 34.3(12) . . . . ?
C18 C17 C16 C1 0.0 . . . . ?
C18 C17 C16 C15 -169.8(6) . . . . ?
C18 C19 C2 C1 0.0 . . . . ?
C19 C2 C1 C16 0.0 . . . . ?
C2 C1 C16 C17 0.0 . . . . ?
C2 C1 C16 C15 152.3(15) . . . . ?
C1 C16 C15 N1 59(2) . . . . ?
C1 C16 C15 O1 -121.6(14) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C23 C24 C25 C26 -3.0(10) . . . . ?
C15 N1 C14 C13 -41.9(17) . . . . ?
C15 N1 C14 C13 139.4(11) . . . 12_655 ?
C0AA N2 C24 C25 -0.9(13) . . . . ?
C0AA N2 C24 C23 179.7(10) . . . . ?
C6 N2 C24 C25 -146.6(11) . . . . ?
C6 N2 C24 C23 34.0(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.008 -0.008 -0.002 12433 1379 '4 C18H54N7O15'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
