# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_libao_0m_a_sq_sq_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2k5kmy
_database_code_depnum_ccdc_archive 'CCDC 2358840'
loop_
_audit_author_name
_audit_author_address
'Bao Li'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H54 In2.05 N12 O24'
_chemical_formula_weight         2211.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 -0.8224 1.1982 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0099 0.0055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   20.318(4)
_cell_length_b                   20.318(4)
_cell_length_c                   34.047(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12173(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5267
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      13.21

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.302
_exptl_crystal_F_000             1115
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.67012
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114238
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.228
_diffrn_reflns_theta_max         22.080
_diffrn_reflns_theta_full        22.080
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             11784
_reflns_number_gt                7840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0194(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11784
_refine_ls_number_parameters     575
_refine_ls_number_restraints     863
_refine_ls_R_factor_all          0.2225
_refine_ls_R_factor_gt           0.1832
_refine_ls_wR_factor_ref         0.4399
_refine_ls_wR_factor_gt          0.4204
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.000000 0.000000 0.500000 0.1203(9) Uani 1 6 d S T P . .
In1 In 1.000000 1.000000 0.16676(7) 0.1420(16) Uani 0.528(5) 3 d DS T P . .
N1 N 0.3825(10) 0.3859(7) 0.3713(3) 0.226(8) Uani 0.3333 1 d DG U P A -1
C2 C 0.3258(9) 0.3252(7) 0.3504(4) 0.215(8) Uani 0.3333 1 d DG U P A -1
C3 C 0.3215(9) 0.3297(8) 0.3098(4) 0.223(8) Uani 0.3333 1 d DG U P A -1
N4 N 0.3740(9) 0.3950(9) 0.2901(3) 0.231(9) Uani 0.3333 1 d G U P A -1
C5 C 0.4307(7) 0.4557(7) 0.3110(3) 0.240(8) Uani 0.3333 1 d DG U P A -1
C6 C 0.4350(7) 0.4512(6) 0.3515(3) 0.239(8) Uani 0.3333 1 d DG U P A -1
C7 C 0.4917(9) 0.5119(7) 0.3724(3) 0.249(9) Uani 0.3333 1 d DG U P A -1
H7 H 0.494596 0.508842 0.400096 0.298 Uiso 0.3333 1 calc R U P A -1
C8 C 0.5441(7) 0.5772(6) 0.3526(3) 0.243(8) Uani 0.3333 1 d DG U P A -1
C9 C 0.5399(7) 0.5817(7) 0.3121(3) 0.245(8) Uani 0.3333 1 d DG U P A -1
C10 C 0.4832(9) 0.5210(8) 0.2912(3) 0.244(9) Uani 0.3333 1 d G U P A -1
H10 H 0.480250 0.524072 0.263493 0.292 Uiso 0.3333 1 calc R U P A -1
C21 C 0.2618(8) 0.2793(14) 0.2819(7) 0.230(9) Uani 0.3333 1 d DG U P A -1
C22 C 0.2271(13) 0.2049(16) 0.2955(7) 0.235(10) Uani 0.3333 1 d G U P A -1
H22 H 0.243083 0.193818 0.319636 0.282 Uiso 0.3333 1 calc R U P A -1
C23 C 0.1691(12) 0.1468(12) 0.2739(8) 0.241(11) Uani 0.3333 1 d DG U P A -1
H23 H 0.145398 0.096010 0.283291 0.289 Uiso 0.3333 1 calc R U P A -1
C24 C 0.1458(7) 0.1631(11) 0.2387(7) 0.241(10) Uani 0.3333 1 d DG U P A -1
C25 C 0.1805(15) 0.2375(13) 0.2250(7) 0.230(11) Uani 0.3333 1 d DG U P A -1
H25 H 0.164541 0.248626 0.200916 0.276 Uiso 0.3333 1 calc R U P A -1
C26 C 0.2385(15) 0.2956(10) 0.2466(9) 0.231(10) Uani 0.3333 1 d G U P A -1
H26 H 0.262226 0.346435 0.237260 0.277 Uiso 0.3333 1 calc R U P A -1
C27 C 0.0840(8) 0.1002(15) 0.2154(10) 0.248(11) Uani 0.3333 1 d D U P A -1
C30 C 0.2678(7) 0.2645(6) 0.3762(4) 0.191(8) Uani 0.3333 1 d DG U P A -1
C31 C 0.1928(8) 0.2484(9) 0.3750(6) 0.180(8) Uani 0.3333 1 d DG U P A -1
H31 H 0.178548 0.275951 0.357787 0.217 Uiso 0.3333 1 calc R U P A -1
C32 C 0.1386(8) 0.1918(10) 0.3989(7) 0.166(8) Uani 0.3333 1 d DG U P A -1
H32 H 0.087319 0.180798 0.398117 0.199 Uiso 0.3333 1 calc R U P A -1
C33 C 0.1594(10) 0.1515(6) 0.4241(5) 0.134(6) Uani 0.3333 1 d DG U P A -1
C34 C 0.2344(11) 0.1676(10) 0.4253(6) 0.159(8) Uani 0.3333 1 d DG U P A -1
H34 H 0.248639 0.140000 0.442456 0.190 Uiso 0.3333 1 calc R U P A -1
C35 C 0.2886(8) 0.2241(10) 0.4013(6) 0.180(8) Uani 0.3333 1 d DG U P A -1
H35 H 0.339870 0.235154 0.402126 0.215 Uiso 0.3333 1 calc R U P A -1
C36 C 0.0919(8) 0.0921(7) 0.4477(6) 0.093(3) Uani 0.3333 1 d D U P A -1
C40 C 0.7099(7) 0.7616(7) 0.2879(4) 0.247(9) Uani 0.3333 1 d DG U P A -1
C41 C 0.7433(12) 0.8388(7) 0.2960(6) 0.249(10) Uani 0.3333 1 d DG U P A -1
H41 H 0.726016 0.855648 0.317661 0.299 Uiso 0.3333 1 calc R U P A -1
C42 C 0.8020(13) 0.8914(8) 0.2725(6) 0.243(10) Uani 0.3333 1 d DG U P A -1
H42 H 0.824887 0.944131 0.278043 0.291 Uiso 0.3333 1 calc R U P A -1
C43 C 0.8273(8) 0.8667(11) 0.2409(4) 0.231(9) Uani 0.3333 1 d DG U P A -1
C44 C 0.7939(13) 0.7895(12) 0.2328(6) 0.244(10) Uani 0.3333 1 d DG U P A -1
H44 H 0.811201 0.772710 0.211151 0.292 Uiso 0.3333 1 calc R U P A -1
C45 C 0.7352(13) 0.7370(9) 0.2563(6) 0.246(10) Uani 0.3333 1 d DG U P A -1
H45 H 0.712330 0.684226 0.250768 0.295 Uiso 0.3333 1 calc R U P A -1
C46 C 0.8905(9) 0.9231(15) 0.2154(5) 0.199(8) Uani 0.3333 1 d D U P A -1
O5 O 0.8776(6) 0.9216(9) 0.1789(4) 0.165(7) Uani 0.3333 1 d D U P A -1
O6 O 0.9581(8) 0.9498(13) 0.2270(4) 0.198(9) Uani 0.3333 1 d D U P A -1
C50 C 0.7114(7) 0.7511(6) 0.3814(4) 0.214(9) Uani 0.3333 1 d DG U P A -1
C51 C 0.6939(8) 0.7851(12) 0.4119(6) 0.205(10) Uani 0.3333 1 d DG U P A -1
H51 H 0.643539 0.776068 0.414812 0.246 Uiso 0.3333 1 calc R U P A -1
C52 C 0.7500(9) 0.8322(12) 0.4383(6) 0.193(10) Uani 0.3333 1 d DG U P A -1
H52 H 0.738072 0.855445 0.459190 0.232 Uiso 0.3333 1 calc R U P A -1
C53 C 0.8237(9) 0.8454(7) 0.4341(5) 0.181(9) Uani 0.3333 1 d DG U P A -1
C54 C 0.8412(8) 0.8114(12) 0.4035(7) 0.197(10) Uani 0.3333 1 d DG U P A -1
H54 H 0.891565 0.820360 0.400676 0.236 Uiso 0.3333 1 calc R U P A -1
C55 C 0.7851(8) 0.7642(11) 0.3772(6) 0.207(10) Uani 0.3333 1 d DG U P A -1
H55 H 0.797033 0.740983 0.356298 0.248 Uiso 0.3333 1 calc R U P A -1
C56 C 0.8838(10) 0.8965(10) 0.4624(7) 0.159(9) Uani 0.3333 1 d D U P A -1
N3 N 0.6002(10) 0.6368(8) 0.3742(4) 0.235(9) Uani 0.3333 1 d D U P A -1
C11 C 0.6471(8) 0.7054(8) 0.3131(4) 0.239(8) Uani 0.3333 1 d D U P A -1
C12 C 0.6511(8) 0.7005(7) 0.3532(4) 0.230(8) Uani 0.3333 1 d D U P A -1
N2 N 0.5910(9) 0.6457(8) 0.2913(4) 0.243(9) Uani 0.3333 1 d D U P A -1
O1 O 0.020620 0.092866 0.2114(6) 0.240(15) Uani 0.3333 1 d D U P A -1
O2 O 0.102440 0.055818 0.1977(5) 0.265(15) Uani 0.3333 1 d D U P A -1
O3 O 0.0267(9) 0.0877(7) 0.4506(7) 0.093(3) Uani 0.3333 1 d D U P A -1
O4 O 0.0896(9) 0.0274(8) 0.4502(7) 0.093(3) Uani 0.3333 1 d D U P A -1
O7 O 0.9412(10) 0.8903(10) 0.4678(6) 0.130(8) Uani 0.3333 1 d D U P A -1
O8 O 0.8853(9) 0.9572(9) 0.4727(6) 0.104(6) Uani 0.3333 1 d D U P A -1
O3_1 O 1.080(2) 1.956(3) 0.1513(13) 0.46(2) Uani 0.3333 1 d D U P A -1
C36_1 C 1.046(2) 1.9249(17) 0.1190(10) 0.425(17) Uani 0.3333 1 d D U P A -1
O4_1 O 0.983(2) 1.924(3) 0.1146(10) 0.45(2) Uani 0.3333 1 d D U P A -1
C33_1 C 1.049(3) 1.8607(17) 0.0974(9) 0.412(16) Uani 0.3333 1 d D U P A -1
C32_1 C 1.053(4) 1.8713(15) 0.0568(10) 0.410(16) Uani 0.3333 1 d D U P A -1
H32_1 H 1.060374 1.917543 0.046090 0.493 Uiso 0.3333 1 calc R U P A -1
C31_1 C 1.047(4) 1.8140(9) 0.0320(8) 0.407(16) Uani 0.3333 1 d D U P A -1
H31_1 H 1.064365 1.825079 0.005579 0.489 Uiso 0.3333 1 calc R U P A -1
C30_1 C 1.016(3) 1.7402(10) 0.0464(4) 0.403(15) Uani 0.3333 1 d D U P A -1
C35_1 C 1.016(5) 1.7301(18) 0.0869(4) 0.397(16) Uani 0.3333 1 d D U P A -1
H35_1 H 1.003559 1.681786 0.097256 0.476 Uiso 0.3333 1 calc R U P A -1
C34_1 C 1.035(5) 1.791(2) 0.1122(6) 0.399(16) Uani 0.3333 1 d D U P A -1
H34_1 H 1.036987 1.784325 0.139656 0.479 Uiso 0.3333 1 calc R U P A -1
C2_1 C 0.999300 1.675667 0.019272 0.407(15) Uani 0.3333 1 d D U P A -1
N1_1 N 1.005606 1.618896 0.038691 0.413(15) Uani 0.3333 1 d D U P A -1
C6_1 C 0.997400 1.556293 0.017982 0.417(15) Uani 0.3333 1 d D U P A -1
C7_1 C 1.003796 1.499430 0.037395 0.420(15) Uani 0.3333 1 d D U P A -1
H7_1 H 1.013723 1.503419 0.064815 0.503 Uiso 0.3333 1 calc R U P A -1
C8_1 C 0.995667 1.436829 0.016685 0.423(15) Uani 0.3333 1 d D U P A -1
N3_1 N 1.002163 1.380680 0.036386 0.420(15) Uani 0.3333 1 d D U P A -1
C12_1 C 0.993790 1.318653 0.015198 0.417(15) Uani 0.3333 1 d D U P A -1
C50_1 C 0.9986(9) 1.2677(9) 0.0455(5) 0.409(15) Uani 0.3333 1 d D U P A -1
C55_1 C 0.942(2) 1.234(3) 0.0738(13) 0.407(16) Uani 0.3333 1 d D U P A -1
H55_1 H 0.897665 1.239516 0.072103 0.488 Uiso 0.3333 1 calc R U P A -1
C54_1 C 0.949(3) 1.194(3) 0.1047(10) 0.408(16) Uani 0.3333 1 d D U P A -1
H54_1 H 0.913243 1.175165 0.125414 0.490 Uiso 0.3333 1 calc R U P A -1
C53_1 C 1.011(2) 1.181(2) 0.1050(13) 0.409(16) Uani 0.3333 1 d D U P A -1
C52_1 C 1.0740(17) 1.228(3) 0.0824(15) 0.406(16) Uani 0.3333 1 d D U P A -1
H52_1 H 1.120281 1.227943 0.086058 0.487 Uiso 0.3333 1 calc R U P A -1
C51_1 C 1.0692(13) 1.275(3) 0.0543(14) 0.405(16) Uani 0.3333 1 d D U P A -1
H51_1 H 1.113626 1.312447 0.041162 0.486 Uiso 0.3333 1 calc R U P A -1
C56_1 C 1.007(3) 1.1161(19) 0.1275(8) 0.410(17) Uani 0.3333 1 d D U P A -1
O8_1 O 1.038(3) 1.081(2) 0.1144(9) 0.403(18) Uani 0.3333 1 d D U P A -1
O7_1 O 0.984(4) 1.104(2) 0.1623(9) 0.420(18) Uani 0.3333 1 d D U P A -1


_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 O3 2.309(19) . ?
In2 O4 2.34(2) . ?
In2 C36 2.582(15) . ?
In1 O5 2.221(9) . ?
In1 O6 2.259(9) . ?
In1 O8_1 2.279(10) . ?
In1 O7_1 2.285(10) . ?
In1 C46 2.580(12) . ?
In1 C56_1 2.656(14) . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C30 1.492(9) . ?
C3 N4 1.3900 . ?
C3 C21 1.478(9) . ?
N4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 N3 1.387(4) . ?
C8 C9 1.3900 . ?
C9 N2 1.386(6) . ?
C9 C10 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C27 1.494(7) . ?
C25 C26 1.3900 . ?
C27 O1 1.228(8) . ?
C27 O2 1.287(8) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C36 1.525(9) . ?
C34 C35 1.3900 . ?
C36 O3 1.287(9) . ?
C36 O4 1.294(9) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C40 C11 1.486(8) . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 C46 1.497(7) . ?
C44 C45 1.3900 . ?
C46 O6 1.263(9) . ?
C46 O5 1.265(9) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 C12 1.488(10) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C56 1.493(7) . ?
C54 C55 1.3900 . ?
C56 O7 1.248(9) . ?
C56 O8 1.267(9) . ?
N3 C12 1.384(4) . ?
C11 C12 1.376(8) . ?
C11 N2 1.391(7) . ?
O3_1 C36_1 1.287(10) . ?
C36_1 O4_1 1.295(11) . ?
C36_1 C33_1 1.526(11) . ?
C33_1 C34_1 1.392(5) . ?
C33_1 C32_1 1.394(5) . ?
C32_1 C31_1 1.393(5) . ?
C31_1 C30_1 1.392(5) . ?
C30_1 C35_1 1.393(5) . ?
C30_1 C2_1 1.499(10) . ?
C35_1 C34_1 1.391(5) . ?
C2_1 N1_1 1.3899(3) . ?
N1_1 C6_1 1.3895(2) . ?
C6_1 C7_1 1.3924(3) . ?
C7_1 C8_1 1.3900(2) . ?
C8_1 N3_1 1.3854(3) . ?
N3_1 C12_1 1.3868(3) . ?
C12_1 C50_1 1.499(10) . ?
C50_1 C51_1 1.395(5) . ?
C50_1 C55_1 1.396(5) . ?
C55_1 C54_1 1.393(5) . ?
C54_1 C53_1 1.394(5) . ?
C53_1 C52_1 1.393(5) . ?
C53_1 C56_1 1.487(8) . ?
C52_1 C51_1 1.394(5) . ?
C56_1 O7_1 1.248(10) . ?
C56_1 O8_1 1.265(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 In2 O4 55.5(4) . . ?
O3 In2 C36 29.8(3) . . ?
O4 In2 C36 30.0(3) . . ?
O5 In1 O6 58.2(3) . . ?
O5 In1 O8_1 121.2(16) . . ?
O6 In1 O8_1 162.0(11) . . ?
O5 In1 O7_1 93.0(15) . . ?
O6 In1 O7_1 106.3(10) . . ?
O8_1 In1 O7_1 56.0(4) . . ?
O5 In1 C46 29.4(2) . . ?
O6 In1 C46 29.3(2) . . ?
O8_1 In1 C46 144.9(14) . . ?
O7_1 In1 C46 97.2(13) . . ?
O5 In1 C56_1 105.8(12) . . ?
O6 In1 C56_1 134.3(10) . . ?
O8_1 In1 C56_1 28.4(3) . . ?
O7_1 In1 C56_1 28.0(3) . . ?
C46 In1 C56_1 120.3(12) . . ?
N1 C2 C3 120.0 . . ?
N1 C2 C30 113.3(4) . . ?
C3 C2 C30 126.1(5) . . ?
N4 C3 C2 120.0 . . ?
N4 C3 C21 108.8(13) . . ?
C2 C3 C21 130.6(12) . . ?
C5 N4 C3 120.0 . . ?
N4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 120.0 . . ?
C5 C6 N1 120.0 . . ?
C6 C7 C8 120.0 . . ?
N3 C8 C7 118.7(4) . . ?
N3 C8 C9 121.3(4) . . ?
C7 C8 C9 120.0 . . ?
N2 C9 C10 118.2(5) . . ?
N2 C9 C8 121.8(5) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C5 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C3 109.4(19) . . ?
C26 C21 C3 130.6(19) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C27 119.6(4) . . ?
C25 C24 C27 120.4(4) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
O1 C27 O2 121.2(8) . . ?
O1 C27 C24 123.0(8) . . ?
O2 C27 C24 115.7(6) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C2 119.9(4) . . ?
C35 C30 C2 120.1(4) . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C36 128.1(12) . . ?
C32 C33 C36 111.9(12) . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C30 120.0 . . ?
O3 C36 O4 114.2(10) . . ?
O3 C36 C33 125.7(15) . . ?
O4 C36 C33 113.6(12) . . ?
O3 C36 In2 63.3(10) . . ?
O4 C36 In2 64.7(11) . . ?
C33 C36 In2 167.1(11) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C11 120.1(4) . . ?
C45 C40 C11 119.9(4) . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 C46 120.2(4) . . ?
C44 C43 C46 119.8(4) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C40 120.0 . . ?
O6 C46 O5 119.0(11) . . ?
O6 C46 C43 118.6(9) . . ?
O5 C46 C43 117.5(8) . . ?
O6 C46 In1 61.1(5) . . ?
O5 C46 In1 59.4(5) . . ?
C43 C46 In1 170.0(11) . . ?
C46 O5 In1 91.3(6) . . ?
C46 O6 In1 89.5(6) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C12 119.9(4) . . ?
C55 C50 C12 120.1(4) . . ?
C52 C51 C50 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C56 119.6(4) . . ?
C54 C53 C56 120.4(4) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
O7 C56 O8 119.2(9) . . ?
O7 C56 C53 120.4(8) . . ?
O8 C56 C53 118.0(8) . . ?
C12 N3 C8 116.6(6) . . ?
C12 C11 N2 121.3(5) . . ?
C12 C11 C40 124.6(6) . . ?
N2 C11 C40 112.2(6) . . ?
C11 C12 N3 122.4(5) . . ?
C11 C12 C50 130.4(6) . . ?
N3 C12 C50 106.6(5) . . ?
C9 N2 C11 116.7(7) . . ?
C36 O3 In2 86.9(11) . . ?
C36 O4 In2 85.4(11) . . ?
O3_1 C36_1 O4_1 112.7(13) . . ?
O3_1 C36_1 C33_1 126.7(16) . . ?
O4_1 C36_1 C33_1 113.7(15) . . ?
C34_1 C33_1 C32_1 118.9(6) . . ?
C34_1 C33_1 C36_1 128.2(16) . . ?
C32_1 C33_1 C36_1 111.7(13) . . ?
C31_1 C32_1 C33_1 119.8(8) . . ?
C30_1 C31_1 C32_1 119.2(9) . . ?
C31_1 C30_1 C35_1 118.3(9) . . ?
C31_1 C30_1 C2_1 120.4(7) . . ?
C35_1 C30_1 C2_1 119.8(6) . . ?
C34_1 C35_1 C30_1 120.0(7) . . ?
C35_1 C34_1 C33_1 120.4(7) . . ?
N1_1 C2_1 C30_1 111.0(7) . . ?
C6_1 N1_1 C2_1 119.978(18) . . ?
N1_1 C6_1 C7_1 120.031(18) . . ?
C8_1 C7_1 C6_1 120.053(18) . . ?
N3_1 C8_1 C7_1 119.422(18) . . ?
C8_1 N3_1 C12_1 118.527(19) . . ?
N3_1 C12_1 C50_1 104.5(7) . . ?
C51_1 C50_1 C55_1 117.6(9) . . ?
C51_1 C50_1 C12_1 119.3(7) . . ?
C55_1 C50_1 C12_1 119.0(6) . . ?
C54_1 C55_1 C50_1 119.7(7) . . ?
C55_1 C54_1 C53_1 119.7(8) . . ?
C52_1 C53_1 C54_1 118.0(6) . . ?
C52_1 C53_1 C56_1 121.1(6) . . ?
C54_1 C53_1 C56_1 120.8(6) . . ?
C53_1 C52_1 C51_1 119.7(7) . . ?
C52_1 C51_1 C50_1 119.5(8) . . ?
O7_1 C56_1 O8_1 117.0(12) . . ?
O7_1 C56_1 C53_1 121.6(10) . . ?
O8_1 C56_1 C53_1 120.2(9) . . ?
O7_1 C56_1 In1 59.3(6) . . ?
O8_1 C56_1 In1 59.0(6) . . ?
C53_1 C56_1 In1 179.2(9) . . ?
C56_1 O8_1 In1 92.6(8) . . ?
C56_1 O7_1 In1 92.7(8) . . ?

_refine_diff_density_max         1.598
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.071




# start Validation Reply Form
_vrf_PLAT307_libao_0m_a_sq_sq_sq 
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        In1 Check 
RESPONSE: The metal is bonded with surrounding atoms but with occupancy disorder
;
# end Validation Reply Form
