# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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-TATB
_database_code_depnum_ccdc_archive 'CCDC 2303160'
loop_
_audit_author_name
_audit_author_address
'Bo Liu'
;Northwest A and F University
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 In3 N9 O21'
_chemical_formula_sum            'C60 H48 In3 N9 O21'
_chemical_formula_weight         1575.53
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4568(10)
_cell_length_b                   31.007(3)
_cell_length_c                   18.5528(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.270(2)
_cell_angle_gamma                90
_cell_volume                     7467.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3609
_cell_measurement_temperature    199.00
_cell_measurement_theta_max      26.201
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1381 before and 0.0713 after correction.
 
For component 2:
 wR2(int) was 0.1602 before and 0.0754 after correction.
 
For component 3:
 wR2(int) was 0.1356 before and 0.0747 after correction.
 The Ratio of minimum to maximum transmission is 0.75.

Final HKLF 4 output contains 113970 reflections, Rint = 0.0998
 (40091 with I > 3sig(I), Rint = 0.0686)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.569
_diffrn_ambient_temperature      199.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9669
_reflns_number_total             13145
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.301
_refine_diff_density_min         -2.706
_refine_diff_density_rms         0.405
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         13145
_refine_ls_number_restraints     771
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.1503
_refine_ls_restrained_S_all      2.673
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3623
_refine_ls_wR_factor_ref         0.3978
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.878(5)
 0.122(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C11(H11), C16(H16), C24(H24), C25(H25), C34(H34), C35(H35),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52),
  C56(H56), C57(H57), C59(H59), C60(H60), C67(H67), C68(H68), C73(H73),
 C74(H74), C77(H77), C78(H78), C80(H80), C81(H81), C87(H87), C90(H90)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.71974(9) 0.38810(4) 0.49078(6) 0.0296(4) Uani 1 1 d . . . . .
In5 In 0.41410(9) 0.31871(3) 0.58631(6) 0.0292(3) Uani 1 1 d . . . . .
In9 In 0.02894(9) 0.29631(3) 0.42323(6) 0.0287(3) Uani 1 1 d . . . . .
O2 O 0.6557(9) 0.3227(4) 0.4764(6) 0.041(3) Uani 1 1 d . . . . .
O4 O 0.5452(8) 0.3337(3) 0.5443(6) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.3265(8) 0.3548(3) 0.4897(6) 0.034(2) Uani 1 1 d . . . . .
O8 O 0.1858(8) 0.3141(3) 0.4692(6) 0.031(2) Uani 1 1 d . . . . .
O10 O -0.1234(9) 0.2692(4) 0.3859(6) 0.045(3) Uani 1 1 d . . . . .
O15 O 0.2946(10) 0.3161(4) 0.6442(6) 0.044(3) Uani 1 1 d . . . . .
O20 O 0.7614(9) 0.4422(4) 0.4217(6) 0.041(3) Uani 1 1 d . . . . .
O22 O 0.6869(8) 0.3834(3) 0.3673(6) 0.033(2) Uani 1 1 d . . . . .
O38 O 0.6175(10) 0.7629(3) -0.0061(6) 0.049(3) Uani 1 1 d . . . . .
O39 O 0.5481(9) 0.7499(3) -0.1244(6) 0.041(3) Uani 1 1 d . . . . .
O49 O 0.4361(9) 0.3857(3) -0.3662(6) 0.036(3) Uani 1 1 d . . . . .
O50 O 0.5127(8) 0.3321(3) -0.2972(6) 0.031(2) Uani 1 1 d . . . . .
O53 O 0.7680(11) 0.4373(4) 0.5793(7) 0.055(3) Uani 1 1 d . . . . .
O71 O 0.9343(9) 0.7377(3) 0.9994(6) 0.033(2) Uani 1 1 d . . . . .
O72 O 0.9235(9) 0.7322(3) 1.1167(6) 0.035(3) Uani 1 1 d . . . . .
O83 O 1.0178(12) 0.3116(4) 1.3026(6) 0.061(4) Uani 1 1 d . . . . .
O84 O 0.9908(10) 0.3624(3) 1.3741(6) 0.042(3) Uani 1 1 d . . . . .
O85 O 0.7606(10) 0.3713(4) 0.6172(6) 0.046(3) Uani 1 1 d . . . . .
O86 O 0.8635(9) 0.3550(4) 0.4865(6) 0.045(3) Uani 1 1 d . . . . .
O88 O 1.0106(8) 0.3244(3) 0.5281(6) 0.033(2) Uani 1 1 d . . . . .
O89 O 0.5742(9) 0.4209(4) 0.4584(6) 0.046(3) Uani 1 1 d . . . . .
N12 N -0.2869(12) 0.2568(5) 0.3288(10) 0.065(5) Uani 1 1 d . . . . .
N17 N 0.1742(11) 0.2919(5) 0.6958(7) 0.046(4) Uani 1 1 d . . . . .
N28 N 0.6320(10) 0.4686(4) 0.0148(7) 0.031(3) Uani 1 1 d . . . . .
N30 N 0.5987(10) 0.5297(4) -0.0680(7) 0.031(3) Uani 1 1 d . . . . .
N32 N 0.6485(10) 0.5399(4) 0.0634(7) 0.029(3) Uani 1 1 d . . . . .
N62 N 0.8735(10) 0.4467(4) 0.9907(6) 0.026(3) Uani 1 1 d . . . . .
N64 N 0.8937(11) 0.5054(4) 1.0709(7) 0.031(3) Uani 1 1 d . . . . .
N75 N 0.8600(10) 0.5181(4) 0.9417(6) 0.029(3) Uani 1 1 d . . . . .
N91 N 0.4272(11) 0.4566(4) 0.4611(7) 0.039(3) Uani 1 1 d . . . . .
C3 C 0.5871(14) 0.3107(6) 0.5082(9) 0.042(4) Uani 1 1 d . . . . .
H3 H 0.566999 0.281280 0.503191 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2338(12) 0.3453(5) 0.4543(9) 0.033(3) Uani 1 1 d . . . . .
H7 H 0.199912 0.363384 0.414015 0.040 Uiso 1 1 calc R U . . .
C11 C -0.2132(13) 0.2833(5) 0.3646(9) 0.041(4) Uani 1 1 d . . . . .
H11 H -0.228393 0.312433 0.373787 0.050 Uiso 1 1 calc R U . . .
C13 C -0.3914(15) 0.2710(8) 0.3072(11) 0.067(6) Uani 1 1 d . . . . .
H13A H -0.433311 0.250167 0.272439 0.100 Uiso 1 1 calc R U . . .
H13B H -0.395186 0.299217 0.282723 0.100 Uiso 1 1 calc R U . . .
H13C H -0.417567 0.273509 0.351586 0.100 Uiso 1 1 calc R U . . .
C14 C -0.2701(16) 0.2127(7) 0.3206(16) 0.087(8) Uani 1 1 d . . . . .
H14A H -0.195838 0.207136 0.332482 0.130 Uiso 1 1 calc R U . . .
H14B H -0.302269 0.204018 0.268938 0.130 Uiso 1 1 calc R U . . .
H14C H -0.300273 0.196219 0.354576 0.130 Uiso 1 1 calc R U . . .
C16 C 0.2184(14) 0.2958(5) 0.6419(9) 0.038(4) Uani 1 1 d . . . . .
H16 H 0.187363 0.281170 0.596476 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2189(17) 0.3164(8) 0.7689(10) 0.078(8) Uani 1 1 d . . . . .
H18A H 0.162762 0.329742 0.785557 0.117 Uiso 1 1 calc R U . . .
H18B H 0.266129 0.338760 0.760783 0.117 Uiso 1 1 calc R U . . .
H18C H 0.256326 0.296214 0.807256 0.117 Uiso 1 1 calc R U . . .
C19 C 0.0798(15) 0.2717(8) 0.6940(11) 0.069(6) Uani 1 1 d . . . . .
H19A H 0.067796 0.248013 0.657750 0.104 Uiso 1 1 calc R U . . .
H19B H 0.023807 0.292765 0.679333 0.104 Uiso 1 1 calc R U . . .
H19C H 0.082087 0.260282 0.743667 0.104 Uiso 1 1 calc R U . . .
C21 C 0.7249(12) 0.4212(5) 0.3631(9) 0.030(3) Uani 1 1 d . . . . .
C23 C 0.7098(14) 0.4403(5) 0.2863(8) 0.034(4) Uani 1 1 d . . . . .
C24 C 0.6807(13) 0.4161(5) 0.2265(8) 0.034(4) Uani 1 1 d . . . . .
H24 H 0.672256 0.385921 0.231528 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6617(15) 0.4348(5) 0.1540(9) 0.044(5) Uani 1 1 d . . . . .
H25 H 0.639319 0.417268 0.110738 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6761(12) 0.4786(4) 0.1469(8) 0.026(3) Uani 1 1 d . . . . .
C27 C 0.6514(12) 0.4961(5) 0.0712(8) 0.027(3) Uani 1 1 d . . . . .
C29 C 0.6047(11) 0.4864(5) -0.0544(8) 0.024(3) Uani 1 1 d . . . . .
C31 C 0.6206(12) 0.5531(4) -0.0067(8) 0.026(3) Uani 1 1 d . . . . .
C33 C 0.6118(12) 0.6014(4) -0.0186(8) 0.027(3) Uani 1 1 d . . . . .
C34 C 0.5820(16) 0.6169(5) -0.0911(9) 0.049(5) Uani 1 1 d . . . . .
H34 H 0.567204 0.597276 -0.131833 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5736(14) 0.6603(5) -0.1043(8) 0.036(4) Uani 1 1 d . . . . .
H35 H 0.552235 0.670825 -0.154068 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5961(13) 0.6889(5) -0.0453(8) 0.031(3) Uani 1 1 d . . . . .
C37 C 0.5915(14) 0.7361(5) -0.0605(9) 0.038(4) Uani 1 1 d . . . . .
C40 C 0.6254(14) 0.6730(5) 0.0261(8) 0.036(4) Uani 1 1 d . . . . .
H40 H 0.640881 0.692663 0.066701 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6331(12) 0.6295(5) 0.0409(8) 0.030(3) Uani 1 1 d . . . . .
H41 H 0.652557 0.619162 0.090834 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5799(12) 0.4570(5) -0.1179(8) 0.027(3) Uani 1 1 d . . . . .
C43 C 0.5845(13) 0.4122(5) -0.1074(8) 0.033(4) Uani 1 1 d . . . . .
H43 H 0.607142 0.400560 -0.058438 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5561(13) 0.3852(5) -0.1681(8) 0.032(3) Uani 1 1 d . . . . .
H44 H 0.558250 0.354853 -0.160263 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5250(13) 0.4007(4) -0.2392(8) 0.029(3) Uani 1 1 d . . . . .
C46 C 0.5192(13) 0.4453(5) -0.2522(8) 0.033(4) Uani 1 1 d . . . . .
H46 H 0.493604 0.456291 -0.301413 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5517(12) 0.4733(5) -0.1917(8) 0.031(3) Uani 1 1 d . . . . .
H47 H 0.554989 0.503405 -0.200176 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4894(11) 0.3719(4) -0.3057(8) 0.023(3) Uani 1 1 d . . . . .
C51 C 0.7078(14) 0.5028(5) 0.2091(8) 0.037(4) Uani 1 1 d . . . . .
H51 H 0.717339 0.532872 0.204132 0.045 Uiso 1 1 calc R U . . .
C52 C 0.7270(12) 0.4850(5) 0.2811(8) 0.030(3) Uani 1 1 d . . . . .
H52 H 0.750669 0.502342 0.324530 0.036 Uiso 1 1 calc R U . . .
C54 C 0.7730(14) 0.4112(5) 0.6319(9) 0.040(4) Uani 1 1 d . . . . .
C55 C 0.7998(12) 0.4276(5) 0.7111(8) 0.031(3) Uani 1 1 d . . . . .
C56 C 0.8099(13) 0.3984(5) 0.7689(9) 0.037(4) Uani 1 1 d . . . . .
H56 H 0.803931 0.368427 0.758089 0.044 Uiso 1 1 calc R U . . .
C57 C 0.8287(13) 0.4122(5) 0.8427(9) 0.036(3) Uani 1 1 d . . . . .
H57 H 0.835430 0.392104 0.882342 0.043 Uiso 1 1 calc R U . . .
C58 C 0.8375(12) 0.4570(5) 0.8566(8) 0.031(3) Uani 1 1 d . . . . .
C59 C 0.8310(13) 0.4858(5) 0.7976(8) 0.034(3) Uani 1 1 d . . . . .
H59 H 0.841106 0.515759 0.807316 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8098(12) 0.4705(5) 0.7244(9) 0.033(3) Uani 1 1 d . . . . .
H60 H 0.802466 0.490146 0.683974 0.040 Uiso 1 1 calc R U . . .
C61 C 0.8603(11) 0.4749(4) 0.9336(8) 0.025(3) Uani 1 1 d . . . . .
C63 C 0.8952(11) 0.4634(4) 1.0570(8) 0.024(3) Uani 1 1 d . . . . .
C65 C 0.8778(10) 0.5316(4) 1.0108(8) 0.021(3) Uani 1 1 d . . . . .
C66 C 0.8806(11) 0.5788(4) 1.0224(8) 0.027(3) Uani 1 1 d . . . . .
C67 C 0.8679(13) 0.6057(5) 0.9624(9) 0.035(4) Uani 1 1 d . . . . .
H67 H 0.853405 0.593877 0.913453 0.042 Uiso 1 1 calc R U . . .
C68 C 0.8760(14) 0.6505(5) 0.9723(9) 0.040(4) Uani 1 1 d . . . . .
H68 H 0.861856 0.668857 0.929816 0.048 Uiso 1 1 calc R U . . .
C69 C 0.9042(12) 0.6682(4) 1.0428(8) 0.027(3) Uani 1 1 d . . . . .
C70 C 0.9209(12) 0.7160(4) 1.0541(8) 0.029(3) Uani 1 1 d . . . . .
C73 C 0.9169(13) 0.6406(5) 1.1051(9) 0.037(4) Uani 1 1 d . . . . .
H73 H 0.931846 0.651963 1.154338 0.045 Uiso 1 1 calc R U . . .
C74 C 0.9071(12) 0.5963(4) 1.0927(8) 0.027(3) Uani 1 1 d . . . . .
H74 H 0.919314 0.577553 1.134549 0.032 Uiso 1 1 calc R U . . .
C76 C 0.9172(12) 0.4333(5) 1.1230(8) 0.030(3) Uani 1 1 d . . . . .
C77 C 0.9358(14) 0.4507(5) 1.1943(9) 0.040(4) Uani 1 1 d . . . . .
H77 H 0.931134 0.480960 1.200315 0.047 Uiso 1 1 calc R U . . .
C78 C 0.9614(12) 0.4241(5) 1.2573(9) 0.033(3) Uani 1 1 d . . . . .
H78 H 0.976019 0.435663 1.306377 0.039 Uiso 1 1 calc R U . . .
C79 C 0.9644(12) 0.3798(5) 1.2447(8) 0.031(3) Uani 1 1 d . . . . .
C80 C 0.9455(13) 0.3635(5) 1.1737(8) 0.034(4) Uani 1 1 d . . . . .
H80 H 0.949609 0.333247 1.167199 0.041 Uiso 1 1 calc R U . . .
C81 C 0.9206(15) 0.3896(5) 1.1117(9) 0.042(5) Uani 1 1 d . . . . .
H81 H 0.906397 0.377862 1.062712 0.050 Uiso 1 1 calc R U . . .
C82 C 0.9941(15) 0.3497(5) 1.3128(9) 0.040(4) Uani 1 1 d . . . . .
C87 C 0.9382(14) 0.3473(5) 0.5387(10) 0.043(4) Uani 1 1 d . . . . .
H87 H 0.941838 0.358510 0.586961 0.052 Uiso 1 1 calc R U . . .
C90 C 0.5018(11) 0.4276(4) 0.4899(8) 0.027(3) Uani 1 1 d . . . . .
H90 H 0.500403 0.412084 0.533738 0.032 Uiso 1 1 calc R U . . .
C92 C 0.3383(14) 0.4613(5) 0.4884(11) 0.051(5) Uani 1 1 d . . . . .
H92A H 0.348388 0.445313 0.535375 0.077 Uiso 1 1 calc R U . . .
H92B H 0.278043 0.449820 0.451503 0.077 Uiso 1 1 calc R U . . .
H92C H 0.327385 0.491865 0.497136 0.077 Uiso 1 1 calc R U . . .
C93 C 0.4211(15) 0.4764(6) 0.3839(10) 0.055(5) Uani 1 1 d . . . . .
H93A H 0.490855 0.480819 0.378450 0.082 Uiso 1 1 calc R U . . .
H93B H 0.385020 0.504102 0.379263 0.082 Uiso 1 1 calc R U . . .
H93C H 0.383471 0.456735 0.344722 0.082 Uiso 1 1 calc R U . . .

# end Validation Reply Form

_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 2.193(11) . ?
In1 O20 2.269(12) . ?
In1 O22 2.220(10) . ?
In1 O53 2.209(13) . ?
In1 O85 2.324(11) . ?
In1 O86 2.209(12) . ?
In1 O89 2.147(12) . ?
In1 C21 2.599(15) . ?
In1 C54 2.626(16) . ?
In5 O4 2.159(11) . ?
In5 O6 2.177(10) . ?
In5 O15 2.158(12) . ?
In5 O38 2.248(11) 2_645 ?
In5 O39 2.262(11) 2_645 ?
In5 O49 2.245(10) 1_556 ?
In5 O50 2.258(10) 1_556 ?
In5 C37 2.602(16) 2_645 ?
In5 C48 2.586(14) 1_556 ?
In9 O8 2.130(10) . ?
In9 O10 2.154(11) . ?
In9 O71 2.289(9) 2_646 ?
In9 O72 2.271(9) 2_646 ?
In9 O83 2.253(11) 1_454 ?
In9 O84 2.246(10) 1_454 ?
In9 O88 2.203(10) 1_455 ?
In9 C70 2.586(14) 2_646 ?
In9 C82 2.580(15) 1_454 ?
O2 C3 1.27(2) . ?
O4 C3 1.214(19) . ?
O6 C7 1.282(18) . ?
O8 C7 1.233(18) . ?
O10 C11 1.247(19) . ?
O15 C16 1.195(19) . ?
O20 C21 1.253(19) . ?
O22 C21 1.287(18) . ?
O38 C37 1.284(19) . ?
O39 C37 1.250(19) . ?
O49 C48 1.238(16) . ?
O50 C48 1.272(16) . ?
O53 C54 1.25(2) . ?
O71 C70 1.270(18) . ?
O72 C70 1.259(18) . ?
O83 C82 1.252(19) . ?
O84 C82 1.217(19) . ?
O85 C54 1.270(19) . ?
O86 C87 1.223(19) . ?
O88 C87 1.263(19) . ?
O89 C90 1.279(18) . ?
N12 C11 1.33(2) . ?
N12 C13 1.43(2) . ?
N12 C14 1.40(2) . ?
N17 C16 1.30(2) . ?
N17 C18 1.53(2) . ?
N17 C19 1.41(2) . ?
N28 C27 1.322(18) . ?
N28 C29 1.356(18) . ?
N30 C29 1.364(18) . ?
N30 C31 1.316(18) . ?
N32 C27 1.365(17) . ?
N32 C31 1.321(18) . ?
N62 C61 1.349(17) . ?
N62 C63 1.295(18) . ?
N64 C63 1.328(17) . ?
N64 C65 1.350(17) . ?
N75 C61 1.348(17) . ?
N75 C65 1.309(18) . ?
N91 C90 1.349(18) . ?
N91 C92 1.42(2) . ?
N91 C93 1.540(19) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C23 1.51(2) . ?
C23 C24 1.31(2) . ?
C23 C52 1.41(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.43(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C26 C27 1.459(19) . ?
C26 C51 1.35(2) . ?
C29 C42 1.457(19) . ?
C31 C33 1.514(18) . ?
C33 C34 1.38(2) . ?
C33 C41 1.38(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(2) . ?
C36 C37 1.49(2) . ?
C36 C40 1.37(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.37(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.40(2) . ?
C42 C47 1.41(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.38(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.36(2) . ?
C45 C46 1.403(19) . ?
C45 C48 1.496(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.39(2) . ?
C47 H47 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.40(2) . ?
C52 H52 0.9500 . ?
C54 C55 1.51(2) . ?
C55 C56 1.38(2) . ?
C55 C60 1.35(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.39(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.41(2) . ?
C58 C59 1.40(2) . ?
C58 C61 1.49(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.40(2) . ?
C60 H60 0.9500 . ?
C63 C76 1.506(19) . ?
C65 C66 1.479(18) . ?
C66 C67 1.37(2) . ?
C66 C74 1.37(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.403(19) . ?
C68 H68 0.9500 . ?
C68 C69 1.38(2) . ?
C69 C70 1.505(18) . ?
C69 C73 1.41(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(19) . ?
C74 H74 0.9500 . ?
C76 C77 1.39(2) . ?
C76 C81 1.37(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.40(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.40(2) . ?
C79 C80 1.37(2) . ?
C79 C82 1.54(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.37(2) . ?
C81 H81 0.9500 . ?
C87 H87 0.9500 . ?
C90 H90 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?

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 O20 139.7(4) . . ?
O2 In1 O22 81.4(4) . . ?
O2 In1 O53 139.3(4) . . ?
O2 In1 O85 84.0(4) . . ?
O2 In1 O86 83.5(4) . . ?
O2 In1 C21 111.0(5) . . ?
O2 In1 C54 111.7(5) . . ?
O20 In1 O85 135.1(4) . . ?
O20 In1 C21 28.8(4) . . ?
O20 In1 C54 108.5(5) . . ?
O22 In1 O20 58.5(4) . . ?
O22 In1 O85 163.1(4) . . ?
O22 In1 C21 29.7(4) . . ?
O22 In1 C54 167.0(5) . . ?
O53 In1 O20 80.9(5) . . ?
O53 In1 O22 138.7(4) . . ?
O53 In1 O85 57.3(4) . . ?
O53 In1 O86 105.0(5) . . ?
O53 In1 C21 109.4(5) . . ?
O53 In1 C54 28.4(5) . . ?
O85 In1 C21 162.3(5) . . ?
O85 In1 C54 28.9(4) . . ?
O86 In1 O20 88.5(4) . . ?
O86 In1 O22 82.6(4) . . ?
O86 In1 O85 87.5(4) . . ?
O86 In1 C21 85.2(5) . . ?
O86 In1 C54 98.7(5) . . ?
O89 In1 O2 96.0(5) . . ?
O89 In1 O20 80.5(4) . . ?
O89 In1 O22 79.8(4) . . ?
O89 In1 O53 87.1(5) . . ?
O89 In1 O85 110.2(5) . . ?
O89 In1 O86 162.3(4) . . ?
O89 In1 C21 78.4(4) . . ?
O89 In1 C54 98.0(5) . . ?
C21 In1 C54 137.3(5) . . ?
O4 In5 O6 84.8(4) . . ?
O4 In5 O38 87.5(5) . 2_645 ?
O4 In5 O39 100.3(4) . 2_645 ?
O4 In5 O49 84.6(4) . 1_556 ?
O4 In5 O50 88.6(4) . 1_556 ?
O4 In5 C37 97.6(5) . 2_645 ?
O4 In5 C48 87.2(4) . 1_556 ?
O6 In5 O38 83.3(4) . 2_645 ?
O6 In5 O39 140.4(4) . 2_645 ?
O6 In5 O49 80.5(4) . 1_556 ?
O6 In5 O50 138.4(4) . 1_556 ?
O6 In5 C37 111.8(5) . 2_645 ?
O6 In5 C48 109.1(4) . 1_556 ?
O15 In5 O4 167.1(4) . . ?
O15 In5 O6 96.6(4) . . ?
O15 In5 O38 105.4(5) . 2_645 ?
O15 In5 O39 86.8(5) . 2_645 ?
O15 In5 O49 83.0(4) . 1_556 ?
O15 In5 O50 81.8(4) . 1_556 ?
O15 In5 C37 93.7(5) . 2_645 ?
O15 In5 C48 80.2(4) . 1_556 ?
O38 In5 O39 58.0(4) 2_645 2_645 ?
O38 In5 O50 137.5(4) 2_645 1_556 ?
O38 In5 C37 29.6(4) 2_645 2_645 ?
O38 In5 C48 166.1(4) 2_645 1_556 ?
O39 In5 C37 28.7(4) 2_645 2_645 ?
O39 In5 C48 110.4(4) 2_645 1_556 ?
O49 In5 O38 162.5(4) 1_556 2_645 ?
O49 In5 O39 138.9(4) 1_556 2_645 ?
O49 In5 O50 58.0(3) 1_556 1_556 ?
O49 In5 C37 167.6(4) 1_556 2_645 ?
O49 In5 C48 28.6(4) 1_556 1_556 ?
O50 In5 O39 81.2(4) 1_556 2_645 ?
O50 In5 C37 109.8(4) 1_556 2_645 ?
O50 In5 C48 29.5(4) 1_556 1_556 ?
C48 In5 C37 139.1(5) 1_556 2_645 ?
O8 In9 O10 171.3(4) . . ?
O8 In9 O71 85.8(4) . 2_646 ?
O8 In9 O72 91.3(4) . 2_646 ?
O8 In9 O83 98.2(5) . 1_454 ?
O8 In9 O84 91.3(4) . 1_454 ?
O8 In9 O88 82.7(4) . 1_455 ?
O8 In9 C70 89.8(4) . 2_646 ?
O8 In9 C82 96.0(5) . 1_454 ?
O10 In9 O71 85.6(4) . 2_646 ?
O10 In9 O72 83.1(4) . 2_646 ?
O10 In9 O83 87.3(5) . 1_454 ?
O10 In9 O84 97.4(4) . 1_454 ?
O10 In9 O88 96.9(4) . 1_455 ?
O10 In9 C70 82.1(5) . 2_646 ?
O10 In9 C82 92.1(5) . 1_454 ?
O71 In9 C70 29.4(4) 2_646 2_646 ?
O71 In9 C82 166.5(5) 2_646 1_454 ?
O72 In9 O71 58.5(4) 2_646 2_646 ?
O72 In9 C70 29.1(4) 2_646 2_646 ?
O72 In9 C82 108.1(5) 2_646 1_454 ?
O83 In9 O71 137.5(4) 1_454 2_646 ?
O83 In9 O72 79.1(4) 1_454 2_646 ?
O83 In9 C70 108.1(5) 1_454 2_646 ?
O83 In9 C82 29.0(5) 1_454 1_454 ?
O84 In9 O71 165.4(4) 1_454 2_646 ?
O84 In9 O72 136.0(4) 1_454 2_646 ?
O84 In9 O83 57.1(4) 1_454 1_454 ?
O84 In9 C70 165.2(4) 1_454 2_646 ?
O84 In9 C82 28.1(5) 1_454 1_454 ?
O88 In9 O71 79.4(4) 1_455 2_646 ?
O88 In9 O72 137.8(4) 1_455 2_646 ?
O88 In9 O83 143.1(4) 1_455 1_454 ?
O88 In9 O84 86.0(4) 1_455 1_454 ?
O88 In9 C70 108.8(4) 1_455 2_646 ?
O88 In9 C82 114.1(5) 1_455 1_454 ?
C82 In9 C70 137.1(5) 1_454 2_646 ?
C3 O2 In1 121.5(11) . . ?
C3 O4 In5 127.9(11) . . ?
C7 O6 In5 123.1(10) . . ?
C7 O8 In9 129.5(11) . . ?
C11 O10 In9 136.5(11) . . ?
C16 O15 In5 138.3(11) . . ?
C21 O20 In1 90.4(10) . . ?
C21 O22 In1 91.7(9) . . ?
C37 O38 In5 90.7(9) . 2_655 ?
C37 O39 In5 90.9(9) . 2_655 ?
C48 O49 In5 91.2(8) . 1_554 ?
C48 O50 In5 89.7(8) . 1_554 ?
C54 O53 In1 94.6(10) . . ?
C70 O71 In9 88.4(8) . 2_656 ?
C70 O72 In9 89.5(8) . 2_656 ?
C82 O83 In9 90.1(9) . 1_656 ?
C82 O84 In9 91.4(10) . 1_656 ?
C54 O85 In1 88.9(9) . . ?
C87 O86 In1 127.4(11) . . ?
C87 O88 In9 129.1(10) . 1_655 ?
C90 O89 In1 134.3(10) . . ?
C11 N12 C13 120.0(18) . . ?
C11 N12 C14 122.7(18) . . ?
C14 N12 C13 116.6(17) . . ?
C16 N17 C18 119.0(15) . . ?
C16 N17 C19 128.1(16) . . ?
C19 N17 C18 112.4(15) . . ?
C27 N28 C29 115.7(12) . . ?
C31 N30 C29 113.2(12) . . ?
C31 N32 C27 114.0(12) . . ?
C63 N62 C61 116.0(12) . . ?
C63 N64 C65 115.9(12) . . ?
C65 N75 C61 115.0(12) . . ?
C90 N91 C92 122.2(13) . . ?
C90 N91 C93 119.0(14) . . ?
C92 N91 C93 116.6(13) . . ?
O2 C3 H3 117.2 . . ?
O4 C3 O2 125.7(17) . . ?
O4 C3 H3 117.2 . . ?
O6 C7 H7 117.9 . . ?
O8 C7 O6 124.2(15) . . ?
O8 C7 H7 117.9 . . ?
O10 C11 N12 118.4(16) . . ?
O10 C11 H11 120.8 . . ?
N12 C11 H11 120.8 . . ?
N12 C13 H13A 109.5 . . ?
N12 C13 H13B 109.5 . . ?
N12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N12 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
N12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O15 C16 N17 125.7(16) . . ?
O15 C16 H16 117.1 . . ?
N17 C16 H16 117.1 . . ?
N17 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
N17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N17 C19 H19A 109.5 . . ?
N17 C19 H19B 109.5 . . ?
N17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O20 C21 In1 60.8(8) . . ?
O20 C21 O22 119.4(14) . . ?
O20 C21 C23 122.7(14) . . ?
O22 C21 In1 58.6(7) . . ?
O22 C21 C23 117.3(13) . . ?
C23 C21 In1 171.0(12) . . ?
C24 C23 C21 120.8(14) . . ?
C24 C23 C52 121.4(14) . . ?
C52 C23 C21 117.8(13) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(14) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(14) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 117.0(13) . . ?
C51 C26 C25 119.0(14) . . ?
C51 C26 C27 124.0(13) . . ?
N28 C27 N32 124.4(13) . . ?
N28 C27 C26 118.0(12) . . ?
N32 C27 C26 117.6(12) . . ?
N28 C29 N30 124.4(13) . . ?
N28 C29 C42 117.2(13) . . ?
N30 C29 C42 118.4(12) . . ?
N30 C31 N32 128.4(13) . . ?
N30 C31 C33 115.4(12) . . ?
N32 C31 C33 116.2(12) . . ?
C34 C33 C31 118.4(13) . . ?
C41 C33 C31 121.2(13) . . ?
C41 C33 C34 120.4(14) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(15) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(14) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 119.4(14) . . ?
C40 C36 C35 118.9(14) . . ?
C40 C36 C37 121.7(14) . . ?
O38 C37 In5 59.8(8) . 2_655 ?
O38 C37 C36 119.8(14) . . ?
O39 C37 In5 60.4(8) . 2_655 ?
O39 C37 O38 119.2(14) . . ?
O39 C37 C36 120.1(14) . . ?
C36 C37 In5 179.3(13) . 2_655 ?
C36 C40 H40 118.8 . . ?
C36 C40 C41 122.3(14) . . ?
C41 C40 H40 118.8 . . ?
C33 C41 H41 120.9 . . ?
C40 C41 C33 118.1(14) . . ?
C40 C41 H41 120.9 . . ?
C43 C42 C29 121.0(13) . . ?
C43 C42 C47 118.6(13) . . ?
C47 C42 C29 120.4(13) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(14) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.7(14) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C46 120.3(13) . . ?
C44 C45 C48 122.5(13) . . ?
C46 C45 C48 117.1(12) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 118.9(14) . . ?
C47 C46 H46 120.5 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.3(14) . . ?
C46 C47 H47 119.8 . . ?
O49 C48 In5 60.2(7) . 1_554 ?
O49 C48 O50 120.9(13) . . ?
O49 C48 C45 121.6(12) . . ?
O50 C48 In5 60.8(7) . 1_554 ?
O50 C48 C45 117.5(12) . . ?
C45 C48 In5 174.0(11) . 1_554 ?
C26 C51 H51 118.8 . . ?
C26 C51 C52 122.3(14) . . ?
C52 C51 H51 118.8 . . ?
C23 C52 H52 121.4 . . ?
C51 C52 C23 117.2(14) . . ?
C51 C52 H52 121.4 . . ?
O53 C54 In1 57.0(9) . . ?
O53 C54 O85 118.9(15) . . ?
O53 C54 C55 119.5(15) . . ?
O85 C54 In1 62.2(8) . . ?
O85 C54 C55 121.4(14) . . ?
C55 C54 In1 175.9(12) . . ?
C56 C55 C54 119.1(14) . . ?
C60 C55 C54 119.6(14) . . ?
C60 C55 C56 121.2(15) . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.2(15) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 121.1 . . ?
C56 C57 C58 117.8(15) . . ?
C58 C57 H57 121.1 . . ?
C57 C58 C61 121.8(13) . . ?
C59 C58 C57 120.0(14) . . ?
C59 C58 C61 118.1(14) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(15) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 119.7(15) . . ?
C55 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
N62 C61 C58 117.8(13) . . ?
N75 C61 N62 123.9(13) . . ?
N75 C61 C58 118.1(12) . . ?
N62 C63 N64 124.4(13) . . ?
N62 C63 C76 118.1(12) . . ?
N64 C63 C76 117.4(13) . . ?
N64 C65 C66 118.8(13) . . ?
N75 C65 N64 124.4(13) . . ?
N75 C65 C66 116.8(12) . . ?
C67 C66 C65 119.5(13) . . ?
C67 C66 C74 118.6(13) . . ?
C74 C66 C65 121.5(13) . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.6(14) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.8(15) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C70 121.3(13) . . ?
C68 C69 C73 118.7(14) . . ?
C73 C69 C70 120.1(13) . . ?
O71 C70 In9 62.2(7) . 2_656 ?
O71 C70 C69 117.2(13) . . ?
O72 C70 In9 61.4(7) . 2_656 ?
O72 C70 O71 123.5(13) . . ?
O72 C70 C69 119.3(13) . . ?
C69 C70 In9 173.7(11) . 2_656 ?
C69 C73 H73 120.8 . . ?
C74 C73 C69 118.4(14) . . ?
C74 C73 H73 120.8 . . ?
C66 C74 C73 122.6(14) . . ?
C66 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C77 C76 C63 118.8(13) . . ?
C81 C76 C63 119.6(13) . . ?
C81 C76 C77 121.6(14) . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.7(15) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 121.6 . . ?
C79 C78 C77 116.9(15) . . ?
C79 C78 H78 121.6 . . ?
C78 C79 C82 118.3(14) . . ?
C80 C79 C78 121.2(14) . . ?
C80 C79 C82 120.5(14) . . ?
C79 C80 H80 119.0 . . ?
C79 C80 C81 122.0(14) . . ?
C81 C80 H80 119.0 . . ?
C76 C81 C80 117.6(15) . . ?
C76 C81 H81 121.2 . . ?
C80 C81 H81 121.2 . . ?
O83 C82 In9 60.8(8) . 1_656 ?
O83 C82 C79 118.2(14) . . ?
O84 C82 In9 60.5(8) . 1_656 ?
O84 C82 O83 121.3(14) . . ?
O84 C82 C79 120.5(14) . . ?
C79 C82 In9 175.3(13) . 1_656 ?
O86 C87 O88 119.6(15) . . ?
O86 C87 H87 120.2 . . ?
O88 C87 H87 120.2 . . ?
O89 C90 N91 120.4(13) . . ?
O89 C90 H90 119.8 . . ?
N91 C90 H90 119.8 . . ?
N91 C92 H92A 109.5 . . ?
N91 C92 H92B 109.5 . . ?
N91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N91 C93 H93A 109.5 . . ?
N91 C93 H93B 109.5 . . ?
N91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?

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 C3 O4 5(2) . . . . ?
In1 O20 C21 O22 -0.9(15) . . . . ?
In1 O20 C21 C23 170.4(14) . . . . ?
In1 O22 C21 O20 1.0(15) . . . . ?
In1 O22 C21 C23 -170.9(12) . . . . ?
In1 O53 C54 O85 6.3(19) . . . . ?
In1 O53 C54 C55 -177.4(14) . . . . ?
In1 O85 C54 O53 -6.0(18) . . . . ?
In1 O85 C54 C55 177.8(16) . . . . ?
In1 O86 C87 O88 173.2(11) . . . . ?
In1 O89 C90 N91 167.2(11) . . . . ?
In5 O4 C3 O2 170.4(12) . . . . ?
In5 O6 C7 O8 -3(2) . . . . ?
In5 O15 C16 N17 159.0(13) . . . . ?
In5 O38 C37 O39 -11.4(18) 2_655 . . . ?
In5 O38 C37 C36 179.3(15) 2_655 . . . ?
In5 O39 C37 O38 11.3(18) 2_655 . . . ?
In5 O39 C37 C36 -179.4(15) 2_655 . . . ?
In5 O49 C48 O50 4.1(15) 1_554 . . . ?
In5 O49 C48 C45 -173.3(13) 1_554 . . . ?
In5 O50 C48 O49 -4.1(15) 1_554 . . . ?
In5 O50 C48 C45 173.4(12) 1_554 . . . ?
In9 O8 C7 O6 174.3(10) . . . . ?
In9 O10 C11 N12 164.0(13) . . . . ?
In9 O71 C70 O72 5.3(17) 2_656 . . . ?
In9 O71 C70 C69 -172.9(13) 2_656 . . . ?
In9 O72 C70 O71 -5.3(17) 2_656 . . . ?
In9 O72 C70 C69 172.8(13) 2_656 . . . ?
In9 O83 C82 O84 3(2) 1_656 . . . ?
In9 O83 C82 C79 -174.7(15) 1_656 . . . ?
In9 O84 C82 O83 -3(2) 1_656 . . . ?
In9 O84 C82 C79 174.6(15) 1_656 . . . ?
In9 O88 C87 O86 3(3) 1_655 . . . ?
O20 C21 C23 C24 173.4(17) . . . . ?
O20 C21 C23 C52 -7(2) . . . . ?
O22 C21 C23 C24 -15(2) . . . . ?
O22 C21 C23 C52 164.3(15) . . . . ?
O53 C54 C55 C56 -176.9(17) . . . . ?
O53 C54 C55 C60 5(3) . . . . ?
O85 C54 C55 C56 -1(3) . . . . ?
O85 C54 C55 C60 -178.4(16) . . . . ?
N28 C29 C42 C43 0(2) . . . . ?
N28 C29 C42 C47 -179.4(14) . . . . ?
N30 C29 C42 C43 -179.9(14) . . . . ?
N30 C29 C42 C47 1(2) . . . . ?
N30 C31 C33 C34 0(2) . . . . ?
N30 C31 C33 C41 -179.7(15) . . . . ?
N32 C31 C33 C34 -179.4(16) . . . . ?
N32 C31 C33 C41 1(2) . . . . ?
N62 C63 C76 C77 -177.0(15) . . . . ?
N62 C63 C76 C81 4(2) . . . . ?
N64 C63 C76 C77 -1(2) . . . . ?
N64 C63 C76 C81 -179.3(16) . . . . ?
N64 C65 C66 C67 177.9(15) . . . . ?
N64 C65 C66 C74 5(2) . . . . ?
N75 C65 C66 C67 -2(2) . . . . ?
N75 C65 C66 C74 -174.4(14) . . . . ?
C13 N12 C11 O10 176.6(18) . . . . ?
C14 N12 C11 O10 7(3) . . . . ?
C18 N17 C16 O15 3(3) . . . . ?
C19 N17 C16 O15 174(2) . . . . ?
C21 C23 C24 C25 176.9(16) . . . . ?
C21 C23 C52 C51 -176.9(15) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C23 C52 C51 2(3) . . . . ?
C24 C25 C26 C27 -177.6(16) . . . . ?
C24 C25 C26 C51 0(3) . . . . ?
C25 C26 C27 N28 -10(2) . . . . ?
C25 C26 C27 N32 169.2(15) . . . . ?
C25 C26 C51 C52 0(3) . . . . ?
C26 C51 C52 C23 -1(3) . . . . ?
C27 N28 C29 N30 1(2) . . . . ?
C27 N28 C29 C42 -178.3(14) . . . . ?
C27 N32 C31 N30 -2(2) . . . . ?
C27 N32 C31 C33 177.6(13) . . . . ?
C27 C26 C51 C52 177.5(16) . . . . ?
C29 N28 C27 N32 -2(2) . . . . ?
C29 N28 C27 C26 177.0(14) . . . . ?
C29 N30 C31 N32 1(2) . . . . ?
C29 N30 C31 C33 -178.1(13) . . . . ?
C29 C42 C43 C44 177.0(15) . . . . ?
C29 C42 C47 C46 -174.3(15) . . . . ?
C31 N30 C29 N28 -1(2) . . . . ?
C31 N30 C29 C42 178.7(13) . . . . ?
C31 N32 C27 N28 2(2) . . . . ?
C31 N32 C27 C26 -176.8(14) . . . . ?
C31 C33 C34 C35 -179.6(16) . . . . ?
C31 C33 C41 C40 178.8(15) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C33 C41 C40 -1(3) . . . . ?
C34 C35 C36 C37 177.1(17) . . . . ?
C34 C35 C36 C40 -1(3) . . . . ?
C35 C36 C37 O38 -176.4(17) . . . . ?
C35 C36 C37 O39 14(3) . . . . ?
C35 C36 C40 C41 0(3) . . . . ?
C36 C40 C41 C33 1(3) . . . . ?
C37 C36 C40 C41 -177.9(16) . . . . ?
C40 C36 C37 O38 2(3) . . . . ?
C40 C36 C37 O39 -167.7(17) . . . . ?
C41 C33 C34 C35 0(3) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C42 C47 C46 6(2) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C43 C44 C45 C48 -177.2(15) . . . . ?
C44 C45 C46 C47 4(3) . . . . ?
C44 C45 C48 O49 160.0(16) . . . . ?
C44 C45 C48 O50 -17(2) . . . . ?
C45 C46 C47 C42 -7(2) . . . . ?
C46 C45 C48 O49 -16(2) . . . . ?
C46 C45 C48 O50 166.4(14) . . . . ?
C47 C42 C43 C44 -4(2) . . . . ?
C48 C45 C46 C47 -180.0(14) . . . . ?
C51 C26 C27 N28 172.9(16) . . . . ?
C51 C26 C27 N32 -8(2) . . . . ?
C52 C23 C24 C25 -2(3) . . . . ?
C54 C55 C56 C57 -176.3(16) . . . . ?
C54 C55 C60 C59 177.7(15) . . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C56 C55 C60 C59 0(2) . . . . ?
C56 C57 C58 C59 -2(2) . . . . ?
C56 C57 C58 C61 -178.3(15) . . . . ?
C57 C58 C59 C60 4(2) . . . . ?
C57 C58 C61 N62 1(2) . . . . ?
C57 C58 C61 N75 -175.2(14) . . . . ?
C58 C59 C60 C55 -3(2) . . . . ?
C59 C58 C61 N62 -175.5(14) . . . . ?
C59 C58 C61 N75 9(2) . . . . ?
C60 C55 C56 C57 1(3) . . . . ?
C61 N62 C63 N64 8(2) . . . . ?
C61 N62 C63 C76 -176.2(13) . . . . ?
C61 N75 C65 N64 -1(2) . . . . ?
C61 N75 C65 C66 178.6(12) . . . . ?
C61 C58 C59 C60 179.9(14) . . . . ?
C63 N62 C61 N75 -6(2) . . . . ?
C63 N62 C61 C58 178.7(13) . . . . ?
C63 N64 C65 N75 3(2) . . . . ?
C63 N64 C65 C66 -176.8(13) . . . . ?
C63 C76 C77 C78 -176.9(15) . . . . ?
C63 C76 C81 C80 177.2(15) . . . . ?
C65 N64 C63 N62 -7(2) . . . . ?
C65 N64 C63 C76 177.5(13) . . . . ?
C65 N75 C61 N62 3(2) . . . . ?
C65 N75 C61 C58 178.1(13) . . . . ?
C65 C66 C67 C68 -176.4(15) . . . . ?
C65 C66 C74 C73 175.7(14) . . . . ?
C66 C67 C68 C69 5(3) . . . . ?
C67 C66 C74 C73 3(2) . . . . ?
C67 C68 C69 C70 175.4(15) . . . . ?
C67 C68 C69 C73 -5(3) . . . . ?
C68 C69 C70 O71 -18(2) . . . . ?
C68 C69 C70 O72 164.0(16) . . . . ?
C68 C69 C73 C74 4(2) . . . . ?
C69 C73 C74 C66 -3(2) . . . . ?
C70 C69 C73 C74 -176.1(15) . . . . ?
C73 C69 C70 O71 162.6(15) . . . . ?
C73 C69 C70 O72 -16(2) . . . . ?
C74 C66 C67 C68 -4(2) . . . . ?
C76 C77 C78 C79 -2(3) . . . . ?
C77 C76 C81 C80 -1(3) . . . . ?
C77 C78 C79 C80 2(2) . . . . ?
C77 C78 C79 C82 179.0(15) . . . . ?
C78 C79 C80 C81 -1(3) . . . . ?
C78 C79 C82 O83 -165.3(17) . . . . ?
C78 C79 C82 O84 17(3) . . . . ?
C79 C80 C81 C76 1(3) . . . . ?
C80 C79 C82 O83 12(3) . . . . ?
C80 C79 C82 O84 -165.2(17) . . . . ?
C81 C76 C77 C78 2(3) . . . . ?
C82 C79 C80 C81 -178.7(17) . . . . ?
C92 N91 C90 O89 171.8(15) . . . . ?
C93 N91 C90 O89 9(2) . . . . ?

_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 0.116 0.000 0.000 1031.5 405.6 ?
2 0.132 0.500 0.500 1031.5 405.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.878(5)
2 0.122(5)

# start Validation Reply Form
_vrf_PLAT084_mo_in1_7_0m_4_tw    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: this is due to the twinning
;
_vrf_PLAT413_mo_in1_7_0m_4_tw    
;
PROBLEM: Short Inter XH3 .. XHn     H18A     ..H73      .       1.98 Ang.  
RESPONSE: the DMF molecular has a little disorder, which mean the distance 
between these two molecular is larger than the reported
;
_vrf_PLAT919_mo_in1_7_0m_4_tw    
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          2 Check 
RESPONSE: the large errorr of these reflections is because of twinning,
;
