# 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_In-TPBD-20
_database_code_depnum_ccdc_archive 'CCDC 2127444'
loop_
_audit_author_name
_audit_author_address
'hou leixin'
;Dalian University of Technology 
China
;
_audit_update_record             
;
2022-07-24 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C232 H144 In4 N8 O32)'
_chemical_formula_sum            'C58 H36 In N2 O8'
_chemical_formula_weight         1003.71
_chemical_absolute_configuration ?
_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           22
_space_group_name_H-M_alt        'F 2 2 2'
_space_group_name_Hall           'F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   31.527(3)
_cell_length_b                   35.910(4)
_cell_length_c                   28.785(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32588(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1046 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.7717.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6132
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30685
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8706
_reflns_number_total             14021
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.450(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         14021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      0.806
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0220P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.550(13)
 0.450(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C30(H30), C44(H44), C41(H41), C40(H40), C19(H19), C10(H10), C9(H9),
 C35(H35), C23(H23), C3(H3), C37(H37), C20(H20), C22(H22), C15(H15), C38(H38),
 C7(H7), C34(H34), C6(H6), C26(H26), C25(H25), C4(H4), C16(H16), C28(H28),
 C12(H12), C29(H29), C13(H13)
;
_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
In2 In 0.2500 0.2500 0.2500 0.05036(17) Uani 1 4 d S T P . .
In1 In 0.5000 0.82984(2) 0.0000 0.05311(13) Uani 1 2 d S T P . .
O4 O 0.55467(8) 0.35738(6) 0.46239(8) 0.0551(7) Uani 1 1 d . . . . .
O2 O 0.55602(8) 0.80170(7) 0.03550(8) 0.0616(8) Uani 1 1 d . . . . .
O5 O 0.24105(11) 0.29634(7) 0.30446(10) 0.0685(9) Uani 1 1 d . . . . .
O6 O 0.30511(9) 0.27803(7) 0.28699(9) 0.0671(8) Uani 1 1 d . . . . .
O3 O 0.49151(12) 0.37475(6) 0.44450(9) 0.0644(8) Uani 1 1 d . . . . .
N2 N 0.41146(14) 0.5000 0.5000 0.0583(12) Uani 1 2 d S T P . .
O1 O 0.49108(11) 0.78389(7) 0.05326(9) 0.0627(8) Uani 1 1 d . . . . .
C18 C 0.54643(14) 0.40611(10) 0.40840(13) 0.0505(10) Uani 1 1 d . . . . .
C31 C 0.45614(19) 0.5000 0.5000 0.0471(14) Uani 1 2 d S T P . .
C42 C 0.39106(15) 0.47126(11) 0.47476(14) 0.0564(12) Uani 1 1 d . . . . .
C43 C 0.40945(13) 0.43666(10) 0.47179(14) 0.0576(12) Uani 1 1 d . . . . .
H43 H 0.4356 0.4321 0.4872 0.069 Uiso 1 1 calc R . . . .
C17 C 0.52997(14) 0.37865(11) 0.43862(15) 0.0482(12) Uani 1 1 d . . . . .
C30 C 0.47797(10) 0.50065(14) 0.54024(12) 0.0634(12) Uani 1 1 d . . . . .
H30 H 0.4631 0.5020 0.5689 0.076 Uiso 1 1 calc R . . . .
C44 C 0.39050(14) 0.40848(12) 0.44678(13) 0.0558(11) Uani 1 1 d . . . . .
H44 H 0.4043 0.3850 0.4445 0.067 Uiso 1 1 calc R . . . .
C41 C 0.35178(16) 0.47602(10) 0.45325(15) 0.0727(14) Uani 1 1 d . . . . .
H41 H 0.3375 0.4992 0.4562 0.087 Uiso 1 1 calc R . . . .
C32 C 0.28097(15) 0.29853(10) 0.30883(15) 0.0496(13) Uani 1 1 d . . . . .
C39 C 0.35307(14) 0.41343(10) 0.42562(14) 0.0497(11) Uani 1 1 d . . . . .
C40 C 0.33305(13) 0.44770(11) 0.42773(14) 0.0607(12) Uani 1 1 d . . . . .
H40 H 0.3070 0.4517 0.4120 0.073 Uiso 1 1 calc R . . . .
C2 C 0.54913(15) 0.75106(12) 0.08952(14) 0.0678(12) Uani 1 1 d . . . . .
C36 C 0.33330(16) 0.38319(11) 0.39682(15) 0.0649(13) Uani 1 1 d . . . . .
C21 C 0.58228(14) 0.46090(10) 0.34961(15) 0.0543(11) Uani 1 1 d . . . . .
C19 C 0.52101(12) 0.42762(10) 0.38028(14) 0.0639(12) Uani 1 1 d . . . . .
H19 H 0.4912 0.4238 0.3807 0.077 Uiso 1 1 calc R . . . .
C10 C 0.66089(13) 0.64051(11) 0.22026(14) 0.0653(12) Uani 1 1 d . . . . .
H10 H 0.6868 0.6443 0.2364 0.078 Uiso 1 1 calc R . . . .
C9 C 0.64318(13) 0.66934(11) 0.19472(15) 0.0773(13) Uani 1 1 d . . . . .
H9 H 0.6583 0.6920 0.1911 0.093 Uiso 1 1 calc R . . . .
C35 C 0.28885(14) 0.37898(11) 0.39349(15) 0.0653(13) Uani 1 1 d . . . . .
H35 H 0.2707 0.3959 0.4093 0.078 Uiso 1 1 calc R . . . .
C23 C 0.59211(14) 0.41276(11) 0.40773(15) 0.0734(13) Uani 1 1 d . . . . .
H23 H 0.6110 0.3989 0.4269 0.088 Uiso 1 1 calc R . . . .
C3 C 0.59343(14) 0.75017(12) 0.09703(16) 0.0775(13) Uani 1 1 d . . . . .
H3 H 0.6117 0.7676 0.0823 0.093 Uiso 1 1 calc R . . . .
C37 C 0.35840(14) 0.35937(11) 0.37072(15) 0.0699(14) Uani 1 1 d . . . . .
H37 H 0.3883 0.3623 0.3709 0.084 Uiso 1 1 calc R . . . .
C1 C 0.53025(18) 0.77984(12) 0.05955(16) 0.0681(16) Uani 1 1 d . . . . .
C20 C 0.53788(15) 0.45499(10) 0.35110(14) 0.0716(13) Uani 1 1 d . . . . .
H20 H 0.5196 0.4696 0.3323 0.086 Uiso 1 1 calc R . . . .
N1 N 0.66041(11) 0.57495(9) 0.24298(12) 0.0751(11) Uani 1 1 d . . . . .
C14 C 0.70639(15) 0.57572(9) 0.2477(2) 0.0643(12) Uani 1 1 d . . . . .
C33 C 0.29952(15) 0.32672(11) 0.34129(14) 0.0540(11) Uani 1 1 d . . . . .
C22 C 0.60650(13) 0.43987(12) 0.37827(15) 0.0723(14) Uani 1 1 d . . . . .
H22 H 0.6362 0.4443 0.3779 0.087 Uiso 1 1 calc R . . . .
C24 C 0.59964(13) 0.49190(12) 0.32135(14) 0.0664(13) Uani 1 1 d . . . . .
C15 C 0.73109(18) 0.57469(12) 0.20800(17) 0.0754(14) Uani 1 1 d . . . . .
H15 H 0.7176 0.5742 0.1785 0.091 Uiso 1 1 calc R . . . .
C38 C 0.34070(15) 0.33204(12) 0.34512(14) 0.0597(12) Uani 1 1 d . . . . .
H38 H 0.3591 0.3156 0.3288 0.072 Uiso 1 1 calc R . . . .
C7 C 0.52348(13) 0.72502(11) 0.11138(15) 0.0721(13) Uani 1 1 d . . . . .
H7 H 0.4936 0.7263 0.1076 0.087 Uiso 1 1 calc R . . . .
C34 C 0.27162(14) 0.35051(11) 0.36736(15) 0.0703(14) Uani 1 1 d . . . . .
H34 H 0.2418 0.3467 0.3666 0.084 Uiso 1 1 calc R . . . .
C6 C 0.54024(15) 0.69813(11) 0.13771(15) 0.0740(13) Uani 1 1 d . . . . .
H6 H 0.5221 0.6802 0.1516 0.089 Uiso 1 1 calc R . . . .
C5 C 0.58399(15) 0.69591(11) 0.14517(14) 0.0600(12) Uani 1 1 d . . . . .
C27 C 0.63808(14) 0.54707(10) 0.26737(15) 0.0627(12) Uani 1 1 d . . . . .
C26 C 0.60238(13) 0.55448(11) 0.29277(16) 0.0725(14) Uani 1 1 d . . . . .
H26 H 0.5905 0.5788 0.2926 0.087 Uiso 1 1 calc R . . . .
C25 C 0.58375(14) 0.52673(12) 0.31861(16) 0.0753(14) Uani 1 1 d . . . . .
H25 H 0.5586 0.5323 0.3353 0.090 Uiso 1 1 calc R . . . .
C4 C 0.60946(14) 0.72271(12) 0.12695(15) 0.0739(13) Uani 1 1 d . . . . .
H4 H 0.6388 0.7229 0.1346 0.089 Uiso 1 1 calc R . . . .
C11 C 0.64051(14) 0.60561(11) 0.22242(15) 0.0666(13) Uani 1 1 d . . . . .
C16 C 0.77497(18) 0.57441(12) 0.21012(18) 0.0765(15) Uani 1 1 d . . . . .
H16 H 0.7915 0.5733 0.1826 0.092 Uiso 1 1 calc R . . . .
C28 C 0.65484(14) 0.51189(12) 0.26860(16) 0.0879(15) Uani 1 1 d . . . . .
H28 H 0.6791 0.5064 0.2502 0.105 Uiso 1 1 calc R . . . .
C8 C 0.60202(14) 0.66514(12) 0.17361(16) 0.0821(14) Uani 1 1 d . . . . .
C12 C 0.60341(14) 0.59903(11) 0.19783(16) 0.0863(15) Uani 1 1 d . . . . .
H12 H 0.5922 0.5745 0.1957 0.104 Uiso 1 1 calc R . . . .
C29 C 0.63792(15) 0.48526(11) 0.29503(17) 0.0938(17) Uani 1 1 d . . . . .
H29 H 0.6512 0.4616 0.2966 0.113 Uiso 1 1 calc R . . . .
C13 C 0.58228(14) 0.62951(12) 0.17569(17) 0.0959(17) Uani 1 1 d . . . . .
H13 H 0.5550 0.6260 0.1623 0.115 Uiso 1 1 calc R . . . .


_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
In2 O5 2.303(3) 8 ?
In2 O5 2.303(3) . ?
In2 O5 2.303(3) 14 ?
In2 O5 2.303(3) 11 ?
In2 O6 2.273(2) 11 ?
In2 O6 2.273(2) 8 ?
In2 O6 2.273(2) 14 ?
In2 O6 2.273(2) . ?
In2 C32 2.618(5) 11 ?
In2 C32 2.619(5) . ?
In2 C32 2.618(5) 14 ?
In2 C32 2.618(5) 8 ?
In1 O4 2.263(2) 5_554 ?
In1 O4 2.263(2) 7_655 ?
In1 O2 2.277(2) 3_655 ?
In1 O2 2.277(2) . ?
In1 O3 2.286(2) 5_554 ?
In1 O3 2.286(2) 7_655 ?
In1 O1 2.270(2) . ?
In1 O1 2.270(2) 3_655 ?
In1 C17 2.662(4) 5_554 ?
In1 C17 2.662(4) 7_655 ?
In1 C1 2.659(4) 3_655 ?
In1 C1 2.659(4) . ?
O4 In1 2.263(2) 5_545 ?
O4 C17 1.288(4) . ?
O2 C1 1.325(5) . ?
O5 C32 1.267(4) . ?
O6 C32 1.231(4) . ?
O3 In1 2.286(2) 5_545 ?
O3 C17 1.232(4) . ?
N2 C31 1.408(6) . ?
N2 C42 1.417(4) . ?
N2 C42 1.417(4) 4_566 ?
O1 C1 1.257(5) . ?
C18 C17 1.414(5) . ?
C18 C19 1.376(5) . ?
C18 C23 1.460(5) . ?
C31 C30 1.348(4) . ?
C31 C30 1.348(4) 4_566 ?
C42 C43 1.374(5) . ?
C42 C41 1.395(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(5) . ?
C17 In1 2.662(4) 5_545 ?
C30 C30 1.390(6) 2_665 ?
C30 H30 0.9500 . ?
C44 H44 0.9500 . ?
C44 C39 1.340(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(5) . ?
C32 C33 1.497(5) . ?
C39 C40 1.384(4) . ?
C39 C36 1.502(5) . ?
C40 H40 0.9500 . ?
C2 C3 1.414(5) . ?
C2 C1 1.472(5) . ?
C2 C7 1.387(5) . ?
C36 C35 1.413(5) . ?
C36 C37 1.386(5) . ?
C21 C20 1.417(5) . ?
C21 C22 1.354(5) . ?
C21 C24 1.483(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(5) . ?
C10 C11 1.410(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.441(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.368(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.348(5) . ?
C20 H20 0.9500 . ?
N1 C14 1.456(5) . ?
N1 C27 1.411(4) . ?
N1 C11 1.398(4) . ?
C14 C15 1.382(6) . ?
C14 C16 1.351(5) 11_655 ?
C33 C38 1.317(5) . ?
C33 C34 1.437(5) . ?
C22 H22 0.9500 . ?
C24 C25 1.350(5) . ?
C24 C29 1.445(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C38 H38 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.336(5) . ?
C34 H34 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.398(5) . ?
C5 C4 1.359(5) . ?
C5 C8 1.488(5) . ?
C27 C26 1.368(5) . ?
C27 C28 1.370(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(5) . ?
C25 H25 0.9500 . ?
C4 H4 0.9500 . ?
C11 C12 1.387(5) . ?
C16 C14 1.351(5) 11_655 ?
C16 H16 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.334(5) . ?
C8 C13 1.424(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.431(5) . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?

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
O5 In2 O5 94.23(14) 8 11 ?
O5 In2 O5 87.50(14) 11 . ?
O5 In2 O5 94.23(14) 14 . ?
O5 In2 O5 165.93(18) 14 11 ?
O5 In2 O5 165.93(18) 8 . ?
O5 In2 O5 87.49(14) 8 14 ?
O5 In2 C32 85.05(9) 11 . ?
O5 In2 C32 28.94(9) 11 11 ?
O5 In2 C32 89.71(9) . 14 ?
O5 In2 C32 28.94(9) . . ?
O5 In2 C32 28.94(9) 14 14 ?
O5 In2 C32 28.94(9) 8 8 ?
O5 In2 C32 89.71(9) 14 . ?
O5 In2 C32 85.05(9) 14 8 ?
O5 In2 C32 85.05(9) 8 14 ?
O5 In2 C32 89.71(9) 11 8 ?
O5 In2 C32 165.12(17) 11 14 ?
O5 In2 C32 165.12(17) . 8 ?
O5 In2 C32 165.12(17) 8 . ?
O5 In2 C32 89.71(9) 8 11 ?
O5 In2 C32 165.12(17) 14 11 ?
O5 In2 C32 85.05(9) . 11 ?
O6 In2 O5 84.69(10) 14 . ?
O6 In2 O5 84.56(10) 11 . ?
O6 In2 O5 56.97(10) 11 11 ?
O6 In2 O5 137.09(12) 8 . ?
O6 In2 O5 84.70(10) . 14 ?
O6 In2 O5 56.97(10) . . ?
O6 In2 O5 84.70(10) 8 11 ?
O6 In2 O5 84.56(10) . 11 ?
O6 In2 O5 84.56(10) 8 14 ?
O6 In2 O5 56.97(10) 8 8 ?
O6 In2 O5 84.70(10) 11 8 ?
O6 In2 O5 137.09(12) . 8 ?
O6 In2 O5 137.09(12) 14 11 ?
O6 In2 O5 137.09(12) 11 14 ?
O6 In2 O5 56.97(10) 14 14 ?
O6 In2 O5 84.56(10) 14 8 ?
O6 In2 O6 80.29(14) 11 14 ?
O6 In2 O6 127.42(13) 14 8 ?
O6 In2 O6 124.13(13) 14 . ?
O6 In2 O6 124.13(13) 11 8 ?
O6 In2 O6 127.42(13) 11 . ?
O6 In2 O6 80.29(14) 8 . ?
O6 In2 C32 28.03(10) 11 11 ?
O6 In2 C32 106.07(11) 11 8 ?
O6 In2 C32 106.07(11) . 14 ?
O6 In2 C32 28.03(10) 14 14 ?
O6 In2 C32 108.22(15) 8 . ?
O6 In2 C32 107.04(12) 8 14 ?
O6 In2 C32 107.05(12) 11 . ?
O6 In2 C32 108.22(15) 11 14 ?
O6 In2 C32 106.07(11) 14 . ?
O6 In2 C32 108.22(15) 14 11 ?
O6 In2 C32 28.03(10) 8 8 ?
O6 In2 C32 106.07(11) 8 11 ?
O6 In2 C32 108.22(15) . 8 ?
O6 In2 C32 107.05(12) . 11 ?
O6 In2 C32 107.04(12) 14 8 ?
O6 In2 C32 28.03(10) . . ?
C32 In2 C32 96.56(17) 8 14 ?
C32 In2 C32 99.42(17) 8 11 ?
C32 In2 C32 96.56(17) 11 . ?
C32 In2 C32 136.2(2) 11 14 ?
C32 In2 C32 136.2(2) 8 . ?
C32 In2 C32 99.42(17) 14 . ?
O4 In1 O4 128.16(12) 5_554 7_655 ?
O4 In1 O2 124.75(9) 7_655 . ?
O4 In1 O2 124.75(9) 5_554 3_655 ?
O4 In1 O2 79.50(10) 7_655 3_655 ?
O4 In1 O2 79.50(10) 5_554 . ?
O4 In1 O3 86.37(10) 5_554 7_655 ?
O4 In1 O3 86.37(10) 7_655 5_554 ?
O4 In1 O3 56.39(10) 5_554 5_554 ?
O4 In1 O3 56.39(10) 7_655 7_655 ?
O4 In1 O1 137.32(11) 5_554 . ?
O4 In1 O1 84.28(10) 5_554 3_655 ?
O4 In1 O1 137.32(11) 7_655 3_655 ?
O4 In1 O1 84.28(10) 7_655 . ?
O4 In1 C17 107.46(11) 7_655 5_554 ?
O4 In1 C17 28.88(10) 5_554 5_554 ?
O4 In1 C17 107.46(11) 5_554 7_655 ?
O4 In1 C17 28.88(10) 7_655 7_655 ?
O4 In1 C1 105.07(13) 7_655 . ?
O4 In1 C1 105.07(13) 5_554 3_655 ?
O4 In1 C1 109.29(14) 7_655 3_655 ?
O4 In1 C1 109.29(14) 5_554 . ?
O2 In1 O2 127.32(12) 3_655 . ?
O2 In1 O3 84.75(10) 3_655 5_554 ?
O2 In1 O3 84.76(10) . 7_655 ?
O2 In1 O3 135.85(12) 3_655 7_655 ?
O2 In1 O3 135.85(12) . 5_554 ?
O2 In1 C17 105.65(11) . 7_655 ?
O2 In1 C17 108.34(12) 3_655 7_655 ?
O2 In1 C17 105.64(11) 3_655 5_554 ?
O2 In1 C17 108.34(12) . 5_554 ?
O2 In1 C1 29.88(12) 3_655 3_655 ?
O2 In1 C1 29.88(12) . . ?
O2 In1 C1 105.54(13) . 3_655 ?
O2 In1 C1 105.54(13) 3_655 . ?
O3 In1 O3 90.25(12) 7_655 5_554 ?
O3 In1 C17 27.52(10) 7_655 7_655 ?
O3 In1 C17 87.57(8) 5_554 7_655 ?
O3 In1 C17 27.52(10) 5_554 5_554 ?
O3 In1 C17 87.57(9) 7_655 5_554 ?
O3 In1 C1 89.08(11) 7_655 . ?
O3 In1 C1 165.67(16) 5_554 . ?
O3 In1 C1 89.08(11) 5_554 3_655 ?
O3 In1 C1 165.67(16) 7_655 3_655 ?
O1 In1 O2 58.02(10) . . ?
O1 In1 O2 83.37(10) 3_655 . ?
O1 In1 O2 58.02(10) 3_655 3_655 ?
O1 In1 O2 83.37(10) . 3_655 ?
O1 In1 O3 166.04(14) . 5_554 ?
O1 In1 O3 166.04(14) 3_655 7_655 ?
O1 In1 O3 93.17(9) . 7_655 ?
O1 In1 O3 93.17(9) 3_655 5_554 ?
O1 In1 O1 86.74(13) 3_655 . ?
O1 In1 C17 89.22(10) 3_655 5_554 ?
O1 In1 C17 89.22(10) . 7_655 ?
O1 In1 C17 166.14(14) . 5_554 ?
O1 In1 C17 166.14(14) 3_655 7_655 ?
O1 In1 C1 84.27(9) . 3_655 ?
O1 In1 C1 28.14(11) 3_655 3_655 ?
O1 In1 C1 28.14(11) . . ?
O1 In1 C1 84.27(9) 3_655 . ?
C17 In1 C17 97.64(16) 7_655 5_554 ?
C1 In1 C17 138.16(17) 3_655 7_655 ?
C1 In1 C17 98.29(14) . 7_655 ?
C1 In1 C17 138.16(17) . 5_554 ?
C1 In1 C17 98.29(14) 3_655 5_554 ?
C1 In1 C1 95.06(19) . 3_655 ?
C17 O4 In1 93.0(2) . 5_545 ?
C1 O2 In1 91.2(2) . . ?
C32 O5 In2 89.5(3) . . ?
C32 O6 In2 91.8(3) . . ?
C17 O3 In1 93.5(3) . 5_545 ?
C31 N2 C42 117.0(2) . . ?
C31 N2 C42 117.0(2) . 4_566 ?
C42 N2 C42 126.0(5) . 4_566 ?
C1 O1 In1 93.4(3) . . ?
C17 C18 C23 119.0(4) . . ?
C19 C18 C17 122.7(4) . . ?
C19 C18 C23 118.4(4) . . ?
C30 C31 N2 120.7(3) . . ?
C30 C31 N2 120.7(3) 4_566 . ?
C30 C31 C30 118.6(5) . 4_566 ?
C43 C42 N2 120.0(4) . . ?
C43 C42 C41 117.2(4) . . ?
C41 C42 N2 122.8(4) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
O4 C17 In1 58.09(19) . 5_545 ?
O4 C17 C18 121.2(4) . . ?
O3 C17 In1 59.0(2) . 5_545 ?
O3 C17 O4 117.1(4) . . ?
O3 C17 C18 121.7(4) . . ?
C18 C17 In1 176.4(3) . 5_545 ?
C31 C30 C30 120.7(3) . 2_665 ?
C31 C30 H30 119.7 . . ?
C30 C30 H30 119.7 2_665 . ?
C43 C44 H44 119.3 . . ?
C39 C44 C43 121.5(4) . . ?
C39 C44 H44 119.3 . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 H41 119.2 . . ?
O5 C32 In2 61.6(2) . . ?
O5 C32 C33 119.5(4) . . ?
O6 C32 In2 60.2(2) . . ?
O6 C32 O5 121.7(4) . . ?
O6 C32 C33 118.8(4) . . ?
C33 C32 In2 178.2(3) . . ?
C44 C39 C40 120.0(4) . . ?
C44 C39 C36 121.4(4) . . ?
C40 C39 C36 118.6(4) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 C41 118.8(4) . . ?
C39 C40 H40 120.6 . . ?
C3 C2 C1 120.3(5) . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 120.2(4) . . ?
C35 C36 C39 121.8(4) . . ?
C37 C36 C39 120.6(4) . . ?
C37 C36 C35 117.6(4) . . ?
C20 C21 C24 119.6(4) . . ?
C22 C21 C20 117.1(4) . . ?
C22 C21 C24 123.0(4) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C18 C23 H23 121.6 . . ?
C22 C23 C18 116.9(4) . . ?
C22 C23 H23 121.6 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 H3 121.1 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
O2 C1 In1 58.9(2) . . ?
O2 C1 C2 118.3(5) . . ?
O1 C1 In1 58.4(2) . . ?
O1 C1 O2 117.3(4) . . ?
O1 C1 C2 124.3(5) . . ?
C2 C1 In1 175.5(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C27 N1 C14 117.7(3) . . ?
C11 N1 C14 118.1(3) . . ?
C11 N1 C27 123.0(4) . . ?
C15 C14 N1 118.9(5) . . ?
C16 C14 N1 121.0(6) 11_655 . ?
C16 C14 C15 119.8(4) 11_655 . ?
C38 C33 C32 122.4(4) . . ?
C38 C33 C34 118.3(4) . . ?
C34 C33 C32 119.3(4) . . ?
C21 C22 C23 126.0(4) . . ?
C21 C22 H22 117.0 . . ?
C23 C22 H22 117.0 . . ?
C25 C24 C21 126.2(4) . . ?
C25 C24 C29 115.6(4) . . ?
C29 C24 C21 118.2(4) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C37 C38 H38 118.0 . . ?
C33 C38 C37 124.0(4) . . ?
C33 C38 H38 118.0 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C6 C5 C8 120.3(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 C8 120.8(4) . . ?
C26 C27 N1 122.6(4) . . ?
C26 C27 C28 118.9(4) . . ?
C28 C27 N1 118.3(4) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C24 C25 C26 123.0(4) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
N1 C11 C10 120.9(4) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 N1 117.4(4) . . ?
C14 C16 C15 118.3(5) 11_655 . ?
C14 C16 H16 120.9 11_655 . ?
C15 C16 H16 120.9 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C9 C8 C5 119.9(4) . . ?
C13 C8 C9 118.0(4) . . ?
C13 C8 C5 121.5(4) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C8 C13 C12 120.2(4) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?

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
In2 O5 C32 O6 -1.5(4) . . . . ?
In2 O5 C32 C33 178.4(3) . . . . ?
In2 O6 C32 O5 1.6(4) . . . . ?
In2 O6 C32 C33 -178.4(3) . . . . ?
In1 O4 C17 O3 -2.0(4) 5_545 . . . ?
In1 O4 C17 C18 175.8(3) 5_545 . . . ?
In1 O2 C1 O1 -0.4(4) . . . . ?
In1 O2 C1 C2 175.9(3) . . . . ?
In1 O3 C17 O4 2.0(4) 5_545 . . . ?
In1 O3 C17 C18 -175.8(3) 5_545 . . . ?
In1 O1 C1 O2 0.4(4) . . . . ?
In1 O1 C1 C2 -175.7(4) . . . . ?
O5 C32 C33 C38 -175.5(4) . . . . ?
O5 C32 C33 C34 0.8(6) . . . . ?
O6 C32 C33 C38 4.5(6) . . . . ?
O6 C32 C33 C34 -179.3(4) . . . . ?
N2 C31 C30 C30 177.8(5) . . . 2_665 ?
N2 C42 C43 C44 -178.9(3) . . . . ?
N2 C42 C41 C40 178.3(4) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C18 C23 C22 C21 -0.3(7) . . . . ?
C31 N2 C42 C43 32.8(4) . . . . ?
C31 N2 C42 C41 -149.0(3) . . . . ?
C42 N2 C31 C30 -126.3(3) . . . . ?
C42 N2 C31 C30 53.7(3) . . . 4_566 ?
C42 N2 C31 C30 -126.3(3) 4_566 . . 4_566 ?
C42 N2 C31 C30 53.7(3) 4_566 . . . ?
C42 N2 C42 C43 -147.2(4) 4_566 . . . ?
C42 N2 C42 C41 31.0(3) 4_566 . . . ?
C42 C43 C44 C39 -1.9(6) . . . . ?
C42 C41 C40 C39 3.2(6) . . . . ?
C43 C42 C41 C40 -3.5(6) . . . . ?
C43 C44 C39 C40 1.5(6) . . . . ?
C43 C44 C39 C36 177.5(4) . . . . ?
C17 C18 C19 C20 179.1(3) . . . . ?
C17 C18 C23 C22 -179.4(3) . . . . ?
C30 C31 C30 C30 -2.2(5) 4_566 . . 2_665 ?
C44 C39 C40 C41 -2.1(6) . . . . ?
C44 C39 C36 C35 148.1(4) . . . . ?
C44 C39 C36 C37 -34.9(6) . . . . ?
C41 C42 C43 C44 2.8(6) . . . . ?
C32 C33 C38 C37 173.7(4) . . . . ?
C32 C33 C34 C35 -173.3(3) . . . . ?
C39 C36 C35 C34 -178.9(4) . . . . ?
C39 C36 C37 C38 179.5(4) . . . . ?
C40 C39 C36 C35 -35.8(6) . . . . ?
C40 C39 C36 C37 141.2(4) . . . . ?
C2 C3 C4 C5 5.3(7) . . . . ?
C2 C7 C6 C5 1.8(7) . . . . ?
C36 C39 C40 C41 -178.3(4) . . . . ?
C36 C35 C34 C33 -3.9(6) . . . . ?
C36 C37 C38 C33 2.8(7) . . . . ?
C21 C24 C25 C26 177.8(4) . . . . ?
C21 C24 C29 C28 179.3(4) . . . . ?
C19 C18 C17 O4 175.7(3) . . . . ?
C19 C18 C17 O3 -6.6(6) . . . . ?
C19 C18 C23 C22 -1.0(6) . . . . ?
C10 C9 C8 C5 -178.2(4) . . . . ?
C10 C9 C8 C13 -6.4(7) . . . . ?
C10 C11 C12 C13 -9.4(7) . . . . ?
C9 C10 C11 N1 171.8(4) . . . . ?
C9 C10 C11 C12 2.4(7) . . . . ?
C9 C8 C13 C12 -0.6(7) . . . . ?
C35 C36 C37 C38 -3.4(6) . . . . ?
C23 C18 C17 O4 -6.1(5) . . . . ?
C23 C18 C17 O3 171.7(4) . . . . ?
C23 C18 C19 C20 0.8(6) . . . . ?
C3 C2 C1 O2 8.2(6) . . . . ?
C3 C2 C1 O1 -175.7(5) . . . . ?
C3 C2 C7 C6 -3.0(7) . . . . ?
C37 C36 C35 C34 4.0(6) . . . . ?
C1 C2 C3 C4 178.3(4) . . . . ?
C1 C2 C7 C6 178.2(4) . . . . ?
C20 C21 C22 C23 1.7(7) . . . . ?
C20 C21 C24 C25 42.5(7) . . . . ?
C20 C21 C24 C29 -139.6(4) . . . . ?
N1 C14 C15 C16 -178.4(4) . . . . ?
N1 C27 C26 C25 -175.2(4) . . . . ?
N1 C27 C28 C29 172.7(4) . . . . ?
N1 C11 C12 C13 -179.2(4) . . . . ?
C14 N1 C27 C26 133.7(4) . . . . ?
C14 N1 C27 C28 -40.9(6) . . . . ?
C14 N1 C11 C10 -20.5(6) . . . . ?
C14 N1 C11 C12 149.2(4) . . . . ?
C14 C15 C16 C14 -0.9(7) . . . 11_655 ?
C22 C21 C20 C19 -1.9(6) . . . . ?
C22 C21 C24 C25 -130.5(5) . . . . ?
C22 C21 C24 C29 47.4(6) . . . . ?
C24 C21 C20 C19 -175.3(3) . . . . ?
C24 C21 C22 C23 174.9(4) . . . . ?
C38 C33 C34 C35 3.1(6) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C7 C2 C1 O2 -173.0(4) . . . . ?
C7 C2 C1 O1 3.0(7) . . . . ?
C7 C6 C5 C4 3.1(7) . . . . ?
C7 C6 C5 C8 -178.4(4) . . . . ?
C34 C33 C38 C37 -2.5(7) . . . . ?
C6 C5 C4 C3 -6.7(7) . . . . ?
C6 C5 C8 C9 -158.4(4) . . . . ?
C6 C5 C8 C13 30.1(7) . . . . ?
C5 C8 C13 C12 171.1(4) . . . . ?
C27 N1 C14 C15 125.3(4) . . . . ?
C27 N1 C14 C16 -49.3(5) . . . 11_655 ?
C27 N1 C11 C10 146.5(4) . . . . ?
C27 N1 C11 C12 -43.7(6) . . . . ?
C27 C26 C25 C24 1.7(7) . . . . ?
C27 C28 C29 C24 3.7(7) . . . . ?
C26 C27 C28 C29 -2.1(7) . . . . ?
C25 C24 C29 C28 -2.5(7) . . . . ?
C4 C5 C8 C9 20.1(6) . . . . ?
C4 C5 C8 C13 -151.4(5) . . . . ?
C11 C10 C9 C8 5.7(6) . . . . ?
C11 N1 C14 C15 -66.9(5) . . . . ?
C11 N1 C14 C16 118.5(4) . . . 11_655 ?
C11 N1 C27 C26 -33.4(6) . . . . ?
C11 N1 C27 C28 152.0(4) . . . . ?
C11 C12 C13 C8 8.4(7) . . . . ?
C16 C14 C15 C16 -3.6(5) 11_655 . . . ?
C28 C27 C26 C25 -0.6(7) . . . . ?
C8 C5 C4 C3 174.8(4) . . . . ?
C29 C24 C25 C26 -0.2(7) . . . . ?

_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 -0.718 -0.748 -0.698 21434.7 3145.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.550(13)
2 0.450(13)

####################################################################### 
# 
# 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-TPBD-50
_database_code_depnum_ccdc_archive 'CCDC 2127447'
loop_
_audit_author_name
_audit_author_address
'hou leixin'
;Dalian University of Technology 
China
;
_audit_update_record             
;
2022-07-24 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H36 In N2 O8'
_chemical_formula_sum            'C58 H36 In N2 O8'
_chemical_formula_weight         1003.71
_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           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   40.306(11)
_cell_length_b                   36.400(11)
_cell_length_c                   23.204(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34044(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.7916.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            117335
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13371
_reflns_number_total             29893
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         29893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      0.908
_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)+(0.1027P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1969
_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:
 C25(H25), C57(H57), C58(H58), C32(H32), C31(H31), C29(H29), C28(H28),
 C19(H19), C51(H51), C26(H26), C7(H7), C6(H6), C20(H20), C52(H52), C4(H4),
 C23(H23), C22(H22), C35(H35), C10(H10), C54(H54), C45(H45), C42(H42), C3(H3),
 C13(H13), C44(H44), C9(H9), C41(H41), C36(H36), C39(H39), C48(H48), C49(H49),
 C38(H38), C12(H12), C55(H55), C16(H16), C17(H17)
2.b Fitted hexagon refined as free rotating group:
 C27(C32,C31,C30,C29,C28)
;
_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 0.94502(2) 0.60433(2) 0.16600(2) 0.07427(12) Uani 1 1 d . . . . .
O2 O 0.89609(6) 0.57731(7) 0.14513(11) 0.0810(7) Uani 1 1 d . . . . .
O5 O 0.47462(6) 0.60202(7) 0.75201(11) 0.0906(8) Uani 1 1 d . . . . .
O1 O 0.89841(6) 0.60997(7) 0.22122(11) 0.0872(7) Uani 1 1 d . . . . .
O6 O 0.45888(6) 0.55030(7) 0.78741(11) 0.0900(8) Uani 1 1 d . . . . .
O4 O 0.45900(7) 0.57392(7) -0.08311(11) 0.0962(8) Uani 1 1 d . . . . .
O8 O 0.57450(6) 0.15148(7) 0.39072(11) 0.0887(7) Uani 1 1 d . . . . .
O7 O 0.54764(7) 0.16532(6) 0.31324(11) 0.0921(8) Uani 1 1 d . . . . .
O3 O 0.49598(7) 0.61008(8) -0.12188(13) 0.1059(9) Uani 1 1 d . . . . .
N2 N 0.59338(8) 0.44537(8) 0.42590(12) 0.0832(9) Uani 1 1 d . . . . .
C1 C 0.88200(10) 0.58945(11) 0.18805(18) 0.0719(10) Uani 1 1 d . . . . .
N1 N 0.64123(7) 0.53590(8) 0.24581(14) 0.0844(9) Uani 1 1 d . . . . .
C33 C 0.47330(9) 0.56751(11) 0.75038(17) 0.0726(10) Uani 1 1 d . . . . .
C56 C 0.59064(9) 0.40703(10) 0.41539(17) 0.0790(11) Uani 1 1 d . . . . .
C14 C 0.48762(12) 0.58826(12) -0.0832(2) 0.0903(13) Uani 1 1 d . . . . .
C25 C 0.59670(9) 0.51545(10) 0.18381(16) 0.0782(10) Uani 1 1 d . . . . .
H25 H 0.5961 0.4924 0.2030 0.094 Uiso 1 1 calc R . . . .
C24 C 0.61855(9) 0.54203(11) 0.20033(16) 0.0744(10) Uani 1 1 d . . . . .
C2 C 0.84719(9) 0.58120(10) 0.19778(17) 0.0745(10) Uani 1 1 d . . . . .
C43 C 0.57566(10) 0.46138(9) 0.47226(16) 0.0783(10) Uani 1 1 d . . . . .
C57 C 0.58690(10) 0.39233(10) 0.35981(16) 0.0842(11) Uani 1 1 d . . . . .
H57 H 0.5869 0.4084 0.3275 0.101 Uiso 1 1 calc R . . . .
C40 C 0.54153(10) 0.49472(10) 0.56264(16) 0.0808(11) Uani 1 1 d . . . . .
C5 C 0.77934(9) 0.56662(11) 0.21763(18) 0.0802(11) Uani 1 1 d . . . . .
C21 C 0.57493(9) 0.55610(10) 0.10660(16) 0.0752(10) Uani 1 1 d . . . . .
C34 C 0.48971(9) 0.54902(10) 0.70231(17) 0.0769(10) Uani 1 1 d . . . . .
C58 C 0.58334(9) 0.35563(10) 0.35121(17) 0.0860(11) Uani 1 1 d . . . . .
H58 H 0.5804 0.3469 0.3129 0.103 Uiso 1 1 calc R . . . .
C18 C 0.55345(9) 0.56270(10) 0.05910(17) 0.0794(10) Uani 1 1 d . . . . .
C27 C 0.62986(7) 0.51323(7) 0.29369(9) 0.0798(10) Uani 1 1 d . . . . .
C32 C 0.59929(6) 0.52067(6) 0.31884(12) 0.0924(12) Uani 1 1 d G . . . .
H32 H 0.5865 0.5410 0.3060 0.111 Uiso 1 1 calc R . . . .
C31 C 0.58737(5) 0.49830(8) 0.36275(11) 0.0893(11) Uani 1 1 d G . . . .
H31 H 0.5665 0.5034 0.3799 0.107 Uiso 1 1 calc R . . . .
C30 C 0.60602(7) 0.46849(7) 0.38151(9) 0.0740(10) Uani 1 1 d G . . . .
C29 C 0.63659(6) 0.46104(6) 0.35635(11) 0.0797(10) Uani 1 1 d G . . . .
H29 H 0.6493 0.4407 0.3692 0.096 Uiso 1 1 calc R . . . .
C28 C 0.64851(5) 0.48342(7) 0.31244(11) 0.0786(10) Uani 1 1 d G . . . .
H28 H 0.6694 0.4783 0.2952 0.094 Uiso 1 1 calc R . . . .
C19 C 0.52315(10) 0.54500(10) 0.05336(18) 0.0935(12) Uani 1 1 d . . . . .
H19 H 0.5168 0.5274 0.0815 0.112 Uiso 1 1 calc R . . . .
C51 C 0.56136(10) 0.27795(10) 0.33811(15) 0.0883(12) Uani 1 1 d . . . . .
H51 H 0.5524 0.2948 0.3110 0.106 Uiso 1 1 calc R . . . .
C26 C 0.57500(9) 0.52291(11) 0.13770(18) 0.0888(11) Uani 1 1 d . . . . .
H26 H 0.5595 0.5045 0.1270 0.107 Uiso 1 1 calc R . . . .
C15 C 0.50986(10) 0.57824(11) -0.03338(18) 0.0838(11) Uani 1 1 d . . . . .
C53 C 0.58376(9) 0.33026(10) 0.39593(16) 0.0774(10) Uani 1 1 d . . . . .
C37 C 0.52346(9) 0.51306(11) 0.60993(17) 0.0819(11) Uani 1 1 d . . . . .
C47 C 0.56925(10) 0.21540(10) 0.36734(17) 0.0780(10) Uani 1 1 d . . . . .
C50 C 0.57864(10) 0.29083(10) 0.38508(16) 0.0797(11) Uani 1 1 d . . . . .
C7 C 0.83022(9) 0.55747(10) 0.16442(15) 0.0809(10) Uani 1 1 d . . . . .
H7 H 0.8415 0.5456 0.1337 0.097 Uiso 1 1 calc R . . . .
C46 C 0.56375(10) 0.17623(12) 0.35743(18) 0.0843(12) Uani 1 1 d . . . . .
C6 C 0.79715(10) 0.54961(11) 0.17296(18) 0.0924(12) Uani 1 1 d . . . . .
H6 H 0.7863 0.5325 0.1484 0.111 Uiso 1 1 calc R . . . .
C20 C 0.50190(10) 0.55220(11) 0.00788(17) 0.0892(11) Uani 1 1 d . . . . .
H20 H 0.4816 0.5391 0.0049 0.107 Uiso 1 1 calc R . . . .
C52 C 0.55691(9) 0.24129(10) 0.33011(15) 0.0851(11) Uani 1 1 d . . . . .
H52 H 0.5448 0.2333 0.2974 0.102 Uiso 1 1 calc R . . . .
C8 C 0.74369(9) 0.55869(10) 0.2253(2) 0.0849(11) Uani 1 1 d . . . . .
C11 C 0.67517(9) 0.54328(10) 0.23868(19) 0.0797(10) Uani 1 1 d . . . . .
C4 C 0.79621(10) 0.59070(11) 0.25336(17) 0.0858(11) Uani 1 1 d . . . . .
H4 H 0.7849 0.6021 0.2845 0.103 Uiso 1 1 calc R . . . .
C23 C 0.61856(10) 0.57519(11) 0.17118(18) 0.0986(13) Uani 1 1 d . . . . .
H23 H 0.6334 0.5939 0.1831 0.118 Uiso 1 1 calc R . . . .
C22 C 0.59736(10) 0.58187(11) 0.12488(19) 0.0979(13) Uani 1 1 d . . . . .
H22 H 0.5985 0.6048 0.1055 0.117 Uiso 1 1 calc R . . . .
C35 C 0.50482(10) 0.56919(11) 0.65837(17) 0.0958(13) Uani 1 1 d . . . . .
H35 H 0.5035 0.5953 0.6586 0.115 Uiso 1 1 calc R . . . .
C10 C 0.69476(9) 0.55030(11) 0.28625(18) 0.0970(13) Uani 1 1 d . . . . .
H10 H 0.6853 0.5496 0.3237 0.116 Uiso 1 1 calc R . . . .
C54 C 0.58883(10) 0.34440(10) 0.45077(16) 0.0925(12) Uani 1 1 d . . . . .
H54 H 0.5901 0.3282 0.4828 0.111 Uiso 1 1 calc R . . . .
C45 C 0.52929(10) 0.46387(11) 0.53659(16) 0.0985(13) Uani 1 1 d . . . . .
H45 H 0.5089 0.4536 0.5493 0.118 Uiso 1 1 calc R . . . .
C42 C 0.58733(10) 0.49231(10) 0.49984(18) 0.1010(13) Uani 1 1 d . . . . .
H42 H 0.6077 0.5027 0.4874 0.121 Uiso 1 1 calc R . . . .
C3 C 0.82949(11) 0.59822(10) 0.24397(17) 0.0894(12) Uani 1 1 d . . . . .
H3 H 0.8407 0.6149 0.2686 0.107 Uiso 1 1 calc R . . . .
C13 C 0.72293(10) 0.55147(11) 0.17760(17) 0.0945(12) Uani 1 1 d . . . . .
H13 H 0.7320 0.5521 0.1398 0.113 Uiso 1 1 calc R . . . .
C44 C 0.54618(10) 0.44779(10) 0.49257(18) 0.0969(13) Uani 1 1 d . . . . .
H44 H 0.5372 0.4263 0.4752 0.116 Uiso 1 1 calc R . . . .
C9 C 0.72825(11) 0.55843(11) 0.27952(18) 0.1021(13) Uani 1 1 d . . . . .
H9 H 0.7411 0.5640 0.3127 0.123 Uiso 1 1 calc R . . . .
C41 C 0.57083(11) 0.50853(10) 0.54422(17) 0.1010(13) Uani 1 1 d . . . . .
H41 H 0.5799 0.5297 0.5623 0.121 Uiso 1 1 calc R . . . .
C36 C 0.52180(10) 0.55138(11) 0.61417(16) 0.0990(13) Uani 1 1 d . . . . .
H36 H 0.5327 0.5658 0.5858 0.119 Uiso 1 1 calc R . . . .
C39 C 0.49073(9) 0.51130(11) 0.69897(17) 0.0971(12) Uani 1 1 d . . . . .
H39 H 0.4804 0.4969 0.7280 0.116 Uiso 1 1 calc R . . . .
C48 C 0.58696(10) 0.22741(11) 0.41447(17) 0.0987(13) Uani 1 1 d . . . . .
H48 H 0.5959 0.2101 0.4409 0.118 Uiso 1 1 calc R . . . .
C49 C 0.59177(10) 0.26436(11) 0.42348(17) 0.1005(13) Uani 1 1 d . . . . .
H49 H 0.6041 0.2723 0.4561 0.121 Uiso 1 1 calc R . . . .
C38 C 0.50742(10) 0.49357(11) 0.65153(18) 0.0954(13) Uani 1 1 d . . . . .
H38 H 0.5072 0.4675 0.6492 0.114 Uiso 1 1 calc R . . . .
C12 C 0.69007(10) 0.54360(10) 0.18497(19) 0.0901(12) Uani 1 1 d . . . . .
H12 H 0.6770 0.5382 0.1520 0.108 Uiso 1 1 calc R . . . .
C55 C 0.59198(10) 0.38100(11) 0.45913(16) 0.0942(12) Uani 1 1 d . . . . .
H55 H 0.5953 0.3895 0.4974 0.113 Uiso 1 1 calc R . . . .
C16 C 0.54088(12) 0.59609(12) -0.0292(2) 0.1220(16) Uani 1 1 d . . . . .
H16 H 0.5477 0.6131 -0.0579 0.146 Uiso 1 1 calc R . . . .
C17 C 0.56115(10) 0.58832(13) 0.0175(2) 0.1183(15) Uani 1 1 d . . . . .
H17 H 0.5814 0.6014 0.0211 0.142 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.256(2) . ?
In1 O5 2.247(2) 6_656 ?
In1 O1 2.283(2) . ?
In1 O6 2.313(2) 6_656 ?
In1 O4 2.290(3) 6_655 ?
In1 O8 2.302(2) 3_655 ?
In1 O7 2.291(2) 3_655 ?
In1 O3 2.305(3) 6_655 ?
In1 C1 2.647(4) . ?
In1 C33 2.619(4) 6_656 ?
In1 C14 2.643(5) 6_655 ?
In1 C46 2.696(4) 3_655 ?
O2 C1 1.229(4) . ?
O5 In1 2.247(2) 6_556 ?
O5 C33 1.258(4) . ?
O1 C1 1.260(4) . ?
O6 In1 2.313(2) 6_556 ?
O6 C33 1.212(4) . ?
O4 In1 2.290(3) 6 ?
O4 C14 1.266(4) . ?
O8 In1 2.302(2) 3_645 ?
O8 C46 1.263(4) . ?
O7 In1 2.291(2) 3_645 ?
O7 C46 1.277(4) . ?
O3 In1 2.305(3) 6 ?
O3 C14 1.245(5) . ?
N2 C56 1.421(4) . ?
N2 C43 1.417(4) . ?
N2 C30 1.424(3) . ?
C1 C2 1.452(5) . ?
N1 C24 1.414(4) . ?
N1 C27 1.458(3) . ?
N1 C11 1.404(4) . ?
C33 In1 2.619(4) 6_556 ?
C33 C34 1.461(5) . ?
C56 C57 1.404(5) . ?
C56 C55 1.390(5) . ?
C14 In1 2.643(5) 6 ?
C14 C15 1.507(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.363(4) . ?
C25 C26 1.408(5) . ?
C24 C23 1.384(5) . ?
C2 C7 1.347(4) . ?
C2 C3 1.429(5) . ?
C43 C42 1.378(4) . ?
C43 C44 1.371(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(4) . ?
C40 C37 1.476(5) . ?
C40 C45 1.367(4) . ?
C40 C41 1.353(5) . ?
C5 C6 1.405(5) . ?
C5 C8 1.476(5) . ?
C5 C4 1.385(5) . ?
C21 C18 1.422(5) . ?
C21 C26 1.407(4) . ?
C21 C22 1.370(4) . ?
C34 C35 1.396(5) . ?
C34 C39 1.376(4) . ?
C58 H58 0.9500 . ?
C58 C53 1.389(4) . ?
C18 C19 1.387(4) . ?
C18 C17 1.377(5) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.376(4) . ?
C51 C52 1.359(5) . ?
C26 H26 0.9500 . ?
C15 C20 1.385(5) . ?
C15 C16 1.412(5) . ?
C53 C50 1.472(4) . ?
C53 C54 1.388(4) . ?
C37 C36 1.400(5) . ?
C37 C38 1.361(5) . ?
C47 C46 1.461(5) . ?
C47 C52 1.372(5) . ?
C47 C48 1.377(5) . ?
C50 C49 1.415(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(5) . ?
C46 In1 2.696(4) 3_645 ?
C6 H6 0.9500 . ?
C20 H20 0.9500 . ?
C52 H52 0.9500 . ?
C8 C13 1.411(5) . ?
C8 C9 1.405(5) . ?
C11 C10 1.381(5) . ?
C11 C12 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.352(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.360(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.361(4) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.366(5) . ?
C44 H44 0.9500 . ?
C9 H9 0.9500 . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.443(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(5) . ?
C49 H49 0.9500 . ?
C38 H38 0.9500 . ?
C12 H12 0.9500 . ?
C55 H55 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In1 O1 55.98(9) . . ?
O2 In1 O6 86.60(9) . 6_656 ?
O2 In1 O4 79.86(11) . 6_655 ?
O2 In1 O8 84.46(9) . 3_655 ?
O2 In1 O7 125.48(9) . 3_655 ?
O2 In1 O3 136.32(11) . 6_655 ?
O2 In1 C1 27.58(9) . . ?
O2 In1 C33 108.45(10) . 6_656 ?
O2 In1 C14 108.38(14) . 6_655 ?
O2 In1 C46 105.37(11) . 3_655 ?
O5 In1 O2 129.01(9) 6_656 . ?
O5 In1 O1 88.00(9) 6_656 . ?
O5 In1 O6 56.24(9) 6_656 6_656 ?
O5 In1 O4 124.23(10) 6_656 6_655 ?
O5 In1 O8 133.91(10) 6_656 3_655 ?
O5 In1 O7 77.86(9) 6_656 3_655 ?
O5 In1 O3 84.63(10) 6_656 6_655 ?
O5 In1 C1 109.76(11) 6_656 . ?
O5 In1 C33 28.67(9) 6_656 6_656 ?
O5 In1 C14 105.22(13) 6_656 6_655 ?
O5 In1 C46 106.06(12) 6_656 3_655 ?
O1 In1 O6 90.74(9) . 6_656 ?
O1 In1 O4 135.83(10) . 6_655 ?
O1 In1 O8 88.42(8) . 3_655 ?
O1 In1 O7 84.32(9) . 3_655 ?
O1 In1 O3 167.03(11) . 6_655 ?
O1 In1 C1 28.40(9) . . ?
O1 In1 C33 89.34(10) . 6_656 ?
O1 In1 C14 164.28(14) . 6_655 ?
O1 In1 C46 85.29(10) . 3_655 ?
O6 In1 C1 88.13(10) 6_656 . ?
O6 In1 C33 27.57(9) 6_656 6_656 ?
O6 In1 C14 89.70(11) 6_656 6_655 ?
O6 In1 C46 162.06(12) 6_656 3_655 ?
O4 In1 O6 85.54(9) 6_655 6_656 ?
O4 In1 O8 87.95(9) 6_655 3_655 ?
O4 In1 O7 127.83(9) 6_655 3_655 ?
O4 In1 O3 56.73(10) 6_655 6_655 ?
O4 In1 C1 107.43(13) 6_655 . ?
O4 In1 C33 105.54(11) 6_655 6_656 ?
O4 In1 C14 28.62(11) 6_655 6_655 ?
O4 In1 C46 109.39(11) 6_655 3_655 ?
O8 In1 O6 169.75(10) 3_655 6_656 ?
O8 In1 O3 89.02(9) 3_655 6_655 ?
O8 In1 C1 86.27(10) 3_655 . ?
O8 In1 C33 162.55(12) 3_655 6_656 ?
O8 In1 C14 88.36(11) 3_655 6_655 ?
O8 In1 C46 27.87(9) 3_655 3_655 ?
O7 In1 O6 134.00(10) 3_655 6_656 ?
O7 In1 O8 56.06(9) 3_655 3_655 ?
O7 In1 O3 83.70(10) 3_655 6_655 ?
O7 In1 C1 106.35(11) 3_655 . ?
O7 In1 C33 106.49(12) 3_655 6_656 ?
O7 In1 C14 106.47(12) 3_655 6_655 ?
O7 In1 C46 28.20(10) 3_655 3_655 ?
O3 In1 O6 94.00(9) 6_655 6_656 ?
O3 In1 C1 163.68(13) 6_655 . ?
O3 In1 C33 89.29(11) 6_655 6_656 ?
O3 In1 C14 28.11(11) 6_655 6_655 ?
O3 In1 C46 86.51(11) 6_655 3_655 ?
C1 In1 C46 96.41(12) . 3_655 ?
C33 In1 C1 99.78(11) 6_656 . ?
C33 In1 C14 98.20(13) 6_656 6_655 ?
C33 In1 C46 134.68(14) 6_656 3_655 ?
C14 In1 C1 135.95(15) 6_655 . ?
C14 In1 C46 98.83(12) 6_655 3_655 ?
C1 O2 In1 94.2(2) . . ?
C33 O5 In1 92.3(2) . 6_556 ?
C1 O1 In1 92.1(2) . . ?
C33 O6 In1 90.4(2) . 6_556 ?
C14 O4 In1 91.4(3) . 6 ?
C46 O8 In1 93.7(2) . 3_645 ?
C46 O7 In1 93.8(2) . 3_645 ?
C14 O3 In1 91.2(3) . 6 ?
C56 N2 C30 118.9(3) . . ?
C43 N2 C56 119.7(3) . . ?
C43 N2 C30 119.1(3) . . ?
O2 C1 In1 58.21(19) . . ?
O2 C1 O1 117.7(4) . . ?
O2 C1 C2 119.9(4) . . ?
O1 C1 In1 59.54(19) . . ?
O1 C1 C2 122.3(4) . . ?
C2 C1 In1 177.8(3) . . ?
C24 N1 C27 117.1(3) . . ?
C11 N1 C24 120.8(3) . . ?
C11 N1 C27 120.3(3) . . ?
O5 C33 In1 59.01(19) . 6_556 ?
O5 C33 C34 117.6(4) . . ?
O6 C33 In1 62.0(2) . 6_556 ?
O6 C33 O5 121.0(4) . . ?
O6 C33 C34 121.3(4) . . ?
C34 C33 In1 176.7(3) . 6_556 ?
C57 C56 N2 122.7(4) . . ?
C55 C56 N2 122.8(3) . . ?
C55 C56 C57 114.5(3) . . ?
O4 C14 In1 60.0(2) . 6 ?
O4 C14 C15 116.2(4) . . ?
O3 C14 In1 60.7(2) . 6 ?
O3 C14 O4 120.7(4) . . ?
O3 C14 C15 123.1(4) . . ?
C15 C14 In1 175.9(4) . 6 ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(4) . . ?
C26 C25 H25 120.7 . . ?
C25 C24 N1 121.0(4) . . ?
C25 C24 C23 118.8(4) . . ?
C23 C24 N1 120.2(4) . . ?
C7 C2 C1 122.3(4) . . ?
C7 C2 C3 117.1(4) . . ?
C3 C2 C1 120.6(4) . . ?
C42 C43 N2 121.1(4) . . ?
C44 C43 N2 123.3(3) . . ?
C44 C43 C42 115.5(3) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.4(4) . . ?
C58 C57 H57 119.3 . . ?
C45 C40 C37 121.5(4) . . ?
C41 C40 C37 119.8(4) . . ?
C41 C40 C45 118.7(3) . . ?
C6 C5 C8 120.0(4) . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 C8 122.0(4) . . ?
C26 C21 C18 122.9(4) . . ?
C22 C21 C18 121.7(4) . . ?
C22 C21 C26 115.3(4) . . ?
C35 C34 C33 120.8(4) . . ?
C39 C34 C33 121.1(4) . . ?
C39 C34 C35 118.1(4) . . ?
C57 C58 H58 118.6 . . ?
C57 C58 C53 122.9(4) . . ?
C53 C58 H58 118.6 . . ?
C19 C18 C21 122.1(4) . . ?
C17 C18 C21 121.3(4) . . ?
C17 C18 C19 116.5(4) . . ?
C32 C27 N1 119.2(2) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 N1 120.7(2) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 N2 119.6(2) . . ?
C31 C30 C29 120.0 . . ?
C29 C30 N2 120.4(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C52 C51 C50 120.6(4) . . ?
C25 C26 H26 118.1 . . ?
C21 C26 C25 123.8(4) . . ?
C21 C26 H26 118.1 . . ?
C20 C15 C14 123.9(4) . . ?
C20 C15 C16 118.2(4) . . ?
C16 C15 C14 117.9(4) . . ?
C58 C53 C50 121.3(3) . . ?
C54 C53 C58 116.1(3) . . ?
C54 C53 C50 122.6(4) . . ?
C36 C37 C40 121.8(4) . . ?
C38 C37 C40 121.7(4) . . ?
C38 C37 C36 116.5(4) . . ?
C52 C47 C46 121.1(4) . . ?
C52 C47 C48 118.0(3) . . ?
C48 C47 C46 120.9(4) . . ?
C51 C50 C53 122.6(4) . . ?
C51 C50 C49 117.1(3) . . ?
C49 C50 C53 120.3(3) . . ?
C2 C7 H7 118.6 . . ?
C2 C7 C6 122.8(4) . . ?
C6 C7 H7 118.6 . . ?
O8 C46 In1 58.4(2) . 3_645 ?
O8 C46 O7 116.3(4) . . ?
O8 C46 C47 123.2(4) . . ?
O7 C46 In1 57.96(19) . 3_645 ?
O7 C46 C47 120.5(4) . . ?
C47 C46 In1 177.2(3) . 3_645 ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C51 C52 C47 122.7(3) . . ?
C51 C52 H52 118.6 . . ?
C47 C52 H52 118.6 . . ?
C13 C8 C5 121.3(4) . . ?
C9 C8 C5 122.7(4) . . ?
C9 C8 C13 116.0(3) . . ?
C10 C11 N1 119.9(4) . . ?
C10 C11 C12 118.1(3) . . ?
C12 C11 N1 122.1(4) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C24 C23 H23 119.0 . . ?
C24 C23 C22 121.9(4) . . ?
C22 C23 H23 119.0 . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.6 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C43 C42 H42 118.7 . . ?
C41 C42 C43 122.6(4) . . ?
C41 C42 H42 118.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.5(3) . . ?
C45 C44 H44 118.8 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C36 H36 118.7 . . ?
C35 C36 C37 122.6(4) . . ?
C35 C36 H36 118.7 . . ?
C34 C39 H39 119.9 . . ?
C34 C39 C38 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C50 C49 H49 119.4 . . ?
C48 C49 C50 121.2(4) . . ?
C48 C49 H49 119.4 . . ?
C37 C38 C39 122.0(4) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 H12 118.8 . . ?
C56 C55 H55 117.9 . . ?
C54 C55 C56 124.3(4) . . ?
C54 C55 H55 117.9 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 123.6(4) . . ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 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 O2 C1 O1 1.2(3) . . . . ?
In1 O2 C1 C2 178.7(3) . . . . ?
In1 O5 C33 O6 0.1(4) 6_556 . . . ?
In1 O5 C33 C34 180.0(3) 6_556 . . . ?
In1 O1 C1 O2 -1.2(3) . . . . ?
In1 O1 C1 C2 -178.6(3) . . . . ?
In1 O6 C33 O5 -0.1(4) 6_556 . . . ?
In1 O6 C33 C34 -180.0(3) 6_556 . . . ?
In1 O4 C14 O3 0.3(4) 6 . . . ?
In1 O4 C14 C15 178.4(3) 6 . . . ?
In1 O8 C46 O7 2.2(4) 3_645 . . . ?
In1 O8 C46 C47 -177.3(3) 3_645 . . . ?
In1 O7 C46 O8 -2.2(4) 3_645 . . . ?
In1 O7 C46 C47 177.3(3) 3_645 . . . ?
In1 O3 C14 O4 -0.3(4) 6 . . . ?
In1 O3 C14 C15 -178.3(3) 6 . . . ?
O2 C1 C2 C7 6.9(5) . . . . ?
O2 C1 C2 C3 -173.3(3) . . . . ?
O5 C33 C34 C35 -3.2(5) . . . . ?
O5 C33 C34 C39 176.9(3) . . . . ?
O1 C1 C2 C7 -175.7(3) . . . . ?
O1 C1 C2 C3 4.1(5) . . . . ?
O6 C33 C34 C35 176.8(4) . . . . ?
O6 C33 C34 C39 -3.2(6) . . . . ?
O4 C14 C15 C20 6.4(6) . . . . ?
O4 C14 C15 C16 -174.7(4) . . . . ?
O3 C14 C15 C20 -175.4(4) . . . . ?
O3 C14 C15 C16 3.5(6) . . . . ?
N2 C56 C57 C58 -178.0(3) . . . . ?
N2 C56 C55 C54 178.7(4) . . . . ?
N2 C43 C42 C41 179.5(4) . . . . ?
N2 C43 C44 C45 -179.0(4) . . . . ?
N2 C30 C29 C28 179.0(2) . . . . ?
C1 C2 C7 C6 -179.5(3) . . . . ?
C1 C2 C3 C4 179.6(3) . . . . ?
N1 C24 C23 C22 177.8(3) . . . . ?
N1 C27 C32 C31 177.0(2) . . . . ?
N1 C27 C28 C29 -177.0(2) . . . . ?
N1 C11 C10 C9 -178.6(3) . . . . ?
N1 C11 C12 C13 178.7(3) . . . . ?
C33 C34 C35 C36 176.9(4) . . . . ?
C33 C34 C39 C38 -179.2(3) . . . . ?
C56 N2 C43 C42 151.4(4) . . . . ?
C56 N2 C43 C44 -29.0(5) . . . . ?
C56 N2 C30 C31 124.6(3) . . . . ?
C56 N2 C30 C29 -54.4(3) . . . . ?
C56 C57 C58 C53 -1.3(6) . . . . ?
C14 C15 C20 C19 -178.4(4) . . . . ?
C14 C15 C16 C17 177.5(4) . . . . ?
C25 C24 C23 C22 -1.2(6) . . . . ?
C24 N1 C27 C32 -48.7(3) . . . . ?
C24 N1 C27 C28 128.3(3) . . . . ?
C24 N1 C11 C10 156.3(4) . . . . ?
C24 N1 C11 C12 -24.1(5) . . . . ?
C24 C25 C26 C21 1.3(5) . . . . ?
C24 C23 C22 C21 1.3(6) . . . . ?
C2 C7 C6 C5 0.4(6) . . . . ?
C43 N2 C56 C57 136.8(4) . . . . ?
C43 N2 C56 C55 -44.3(5) . . . . ?
C43 N2 C30 C31 -38.2(4) . . . . ?
C43 N2 C30 C29 142.7(3) . . . . ?
C43 C42 C41 C40 -0.8(7) . . . . ?
C57 C56 C55 C54 -2.3(6) . . . . ?
C57 C58 C53 C50 177.8(4) . . . . ?
C57 C58 C53 C54 -1.4(6) . . . . ?
C40 C37 C36 C35 179.8(4) . . . . ?
C40 C37 C38 C39 177.8(3) . . . . ?
C40 C45 C44 C43 -0.2(7) . . . . ?
C5 C8 C13 C12 179.0(4) . . . . ?
C5 C8 C9 C10 -178.8(4) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C21 C18 C19 C20 178.3(4) . . . . ?
C21 C18 C17 C16 -179.2(4) . . . . ?
C34 C35 C36 C37 2.8(6) . . . . ?
C34 C39 C38 C37 2.1(6) . . . . ?
C58 C53 C50 C51 -25.3(6) . . . . ?
C58 C53 C50 C49 154.4(4) . . . . ?
C58 C53 C54 C55 2.2(6) . . . . ?
C18 C21 C26 C25 178.2(3) . . . . ?
C18 C21 C22 C23 -179.5(4) . . . . ?
C18 C19 C20 C15 -1.5(6) . . . . ?
C27 N1 C24 C25 -35.0(5) . . . . ?
C27 N1 C24 C23 145.9(3) . . . . ?
C27 N1 C11 C10 -39.7(5) . . . . ?
C27 N1 C11 C12 139.9(3) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 N2 -179.0(2) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 N2 C56 C57 -26.0(5) . . . . ?
C30 N2 C56 C55 152.9(3) . . . . ?
C30 N2 C43 C42 -45.9(5) . . . . ?
C30 N2 C43 C44 133.7(4) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C19 C18 C17 C16 -1.9(7) . . . . ?
C51 C50 C49 C48 -0.9(6) . . . . ?
C26 C25 C24 N1 -179.1(3) . . . . ?
C26 C25 C24 C23 0.0(5) . . . . ?
C26 C21 C18 C19 26.3(6) . . . . ?
C26 C21 C18 C17 -156.5(4) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C15 C16 C17 C18 3.3(7) . . . . ?
C53 C50 C49 C48 179.3(4) . . . . ?
C53 C54 C55 C56 -0.3(6) . . . . ?
C37 C40 C45 C44 179.1(4) . . . . ?
C37 C40 C41 C42 -178.6(4) . . . . ?
C47 C48 C49 C50 0.3(6) . . . . ?
C50 C51 C52 C47 -0.4(6) . . . . ?
C50 C53 C54 C55 -177.1(4) . . . . ?
C7 C2 C3 C4 -0.6(5) . . . . ?
C46 C47 C52 C51 179.6(4) . . . . ?
C46 C47 C48 C49 -179.6(4) . . . . ?
C6 C5 C8 C13 -33.5(5) . . . . ?
C6 C5 C8 C9 147.5(4) . . . . ?
C6 C5 C4 C3 1.5(5) . . . . ?
C20 C15 C16 C17 -3.6(6) . . . . ?
C52 C51 C50 C53 -179.3(3) . . . . ?
C52 C51 C50 C49 0.9(6) . . . . ?
C52 C47 C46 O8 -179.6(4) . . . . ?
C52 C47 C46 O7 0.9(6) . . . . ?
C52 C47 C48 C49 0.3(6) . . . . ?
C8 C5 C6 C7 178.3(3) . . . . ?
C8 C5 C4 C3 -178.3(3) . . . . ?
C8 C13 C12 C11 1.9(6) . . . . ?
C11 N1 C24 C25 129.5(4) . . . . ?
C11 N1 C24 C23 -49.6(5) . . . . ?
C11 N1 C27 C32 146.7(3) . . . . ?
C11 N1 C27 C28 -36.3(4) . . . . ?
C11 C10 C9 C8 -2.1(6) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C8 C13 146.3(4) . . . . ?
C4 C5 C8 C9 -32.7(6) . . . . ?
C22 C21 C18 C19 -154.3(4) . . . . ?
C22 C21 C18 C17 22.9(6) . . . . ?
C22 C21 C26 C25 -1.3(6) . . . . ?
C35 C34 C39 C38 0.8(6) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C54 C53 C50 C51 153.8(4) . . . . ?
C54 C53 C50 C49 -26.4(6) . . . . ?
C45 C40 C37 C36 -140.2(4) . . . . ?
C45 C40 C37 C38 39.4(6) . . . . ?
C45 C40 C41 C42 1.3(6) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C3 C2 C7 C6 0.6(5) . . . . ?
C13 C8 C9 C10 2.2(6) . . . . ?
C44 C43 C42 C41 -0.2(6) . . . . ?
C9 C8 C13 C12 -2.0(6) . . . . ?
C41 C40 C37 C36 39.7(6) . . . . ?
C41 C40 C37 C38 -140.7(4) . . . . ?
C41 C40 C45 C44 -0.8(6) . . . . ?
C36 C37 C38 C39 -2.6(6) . . . . ?
C39 C34 C35 C36 -3.2(6) . . . . ?
C48 C47 C46 O8 0.3(6) . . . . ?
C48 C47 C46 O7 -179.2(4) . . . . ?
C48 C47 C52 C51 -0.3(6) . . . . ?
C38 C37 C36 C35 0.2(6) . . . . ?
C12 C11 C10 C9 1.8(6) . . . . ?
C55 C56 C57 C58 3.0(6) . . . . ?
C16 C15 C20 C19 2.8(6) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?

_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 -0.457 -0.504 -0.349 26944.3 5692.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
