# Electronic Supplementary Material (ESI) 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2ft6k1
_database_code_depnum_ccdc_archive 'CCDC 2258553'
loop_
_audit_author_name
_audit_author_address
'He xin'
;nanjing tech university
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H84 Cl6 In8 O33'
_chemical_formula_sum            'C96 H84 Cl6 In8 O33'
_chemical_formula_weight         2896.89

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   18.1442(4)
_cell_length_b                   18.1442(4)
_cell_length_c                   81.274(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     23172(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.6406
_cell_measurement_theta_max      27.5072

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             8508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74873
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -96
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4573
_reflns_number_gt                4251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+657.4837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4573
_refine_ls_number_parameters     280
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.1958
_refine_ls_wR_factor_gt          0.1929
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 1.000000 1.000000 0.39757(2) 0.0241(3) Uani 1 3 d S T P . .
In2 In 0.85854(4) 0.78244(4) 0.41584(2) 0.0348(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8013(4) 0.8495(3) 0.43421(7) 0.1261(18) Uani 1 1 d . . . . .
O5 O 0.9749(4) 0.8928(3) 0.41230(7) 0.0367(13) Uani 1 1 d . . . . .
H5 H 1.021405 0.895568 0.417755 0.055 Uiso 1 1 d R U . . .
O1W O 0.7437(5) 0.666667 0.416667 0.040(2) Uani 1 2 d S T P . .
H1WA H 0.710974 0.664820 0.407090 0.061 Uiso 0.5 1 d R U P . .
H1WB H 0.712796 0.668510 0.426240 0.061 Uiso 0.5 1 d R U P . .
O1 O 0.9120(5) 0.7507(4) 0.43647(8) 0.0554(19) Uani 1 1 d . U . . .
O2 O 0.8478(6) 0.6096(5) 0.43511(10) 0.068(2) Uani 1 1 d . U . . .
O3 O 1.2399(5) 0.6570(5) 0.54644(7) 0.0536(18) Uani 1 1 d . U . . .
O4 O 1.1403(5) 0.6625(6) 0.56102(9) 0.069(2) Uani 1 1 d . U . . .
C1 C 0.8948(7) 0.6793(7) 0.44175(13) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.9374(8) 0.6772(7) 0.45765(15) 0.062(3) Uani 1 1 d . U . . .
C3 C 1.018(2) 0.744(3) 0.4607(5) 0.068(11) Uani 0.42(3) 1 d . U P A 1
H3A H 1.045633 0.789227 0.453349 0.082 Uiso 0.42(3) 1 calc R U P A 1
C4 C 1.055(2) 0.742(2) 0.4754(5) 0.065(10) Uani 0.42(3) 1 d D U P A 1
C3A C 0.990(2) 0.7514(17) 0.4662(4) 0.065(7) Uani 0.58(3) 1 d . U P A 2
H3AA H 1.000318 0.803255 0.462039 0.078 Uiso 0.58(3) 1 calc R U P A 2
C4A C 1.0296(19) 0.7499(17) 0.4811(4) 0.069(8) Uani 0.58(3) 1 d D U P A 2
C5 C 1.0155(10) 0.6726(9) 0.48673(18) 0.084(4) Uani 1 1 d . U . . .
C6 C 0.968(2) 0.603(3) 0.4774(4) 0.063(11) Uani 0.42(3) 1 d D U P A 1
H6C H 0.973580 0.554475 0.478720 0.076 Uiso 0.42(3) 1 calc R U P A 1
C6A C 0.9400(17) 0.6025(18) 0.4819(2) 0.057(7) Uani 0.58(3) 1 d D U P A 2
H6AA H 0.909147 0.556956 0.489022 0.068 Uiso 0.58(3) 1 calc R U P A 2
C7 C 0.9119(9) 0.6033(8) 0.46587(15) 0.082(4) Uani 1 1 d D U . . .
H7A H 0.868584 0.551101 0.461075 0.099 Uiso 1 1 d R U . A .
C8 C 1.0572(9) 0.6706(10) 0.50263(16) 0.081(4) Uani 1 1 d D U . . .
C9 C 1.1224(11) 0.6514(12) 0.50239(16) 0.097(5) Uani 1 1 d D U . . .
C10 C 1.1616(9) 0.6505(11) 0.51717(12) 0.081(4) Uani 1 1 d D U . . .
H10A H 1.207498 0.641136 0.517014 0.097 Uiso 1 1 calc R U . . .
C11 C 1.1326(7) 0.6635(8) 0.53193(12) 0.059(3) Uani 1 1 d D . . . .
C12 C 1.078(2) 0.697(2) 0.5313(4) 0.054(8) Uani 0.42(3) 1 d . U P A 1
H12A H 1.064745 0.714033 0.540997 0.065 Uiso 0.42(3) 1 calc R U P A 1
C13 C 1.044(3) 0.705(3) 0.5167(4) 0.085(13) Uani 0.42(3) 1 d D U P A 1
H13A H 1.012373 0.732478 0.516434 0.102 Uiso 0.42(3) 1 calc R U P A 1
C12A C 1.0534(15) 0.659(2) 0.5328(3) 0.080(9) Uani 0.58(3) 1 d D U P A 2
H12B H 1.025294 0.651413 0.542703 0.096 Uiso 0.58(3) 1 calc R U P A 2
C13A C 1.018(2) 0.665(3) 0.5178(2) 0.084(9) Uani 0.58(3) 1 d D U P A 2
H13B H 0.967363 0.665079 0.518020 0.100 Uiso 0.58(3) 1 calc R U P A 2
C14 C 1.1750(6) 0.6610(7) 0.54767(11) 0.045(2) Uani 1 1 d D . . . .
C15 C 1.132(2) 0.824(2) 0.4818(5) 0.097(14) Uani 0.42(3) 1 d D U P A 1
H15A H 1.150650 0.811904 0.492013 0.145 Uiso 0.42(3) 1 calc R U P A 1
H15B H 1.177207 0.843855 0.473893 0.145 Uiso 0.42(3) 1 calc R U P A 1
H15C H 1.115978 0.866097 0.483520 0.145 Uiso 0.42(3) 1 calc R U P A 1
C15A C 1.080(3) 0.830(2) 0.4914(6) 0.168(19) Uani 0.58(3) 1 d D U P A 2
H15D H 1.083944 0.878314 0.485655 0.252 Uiso 0.58(3) 1 calc R U P A 2
H15E H 1.051909 0.823643 0.501756 0.252 Uiso 0.58(3) 1 calc R U P A 2
H15F H 1.136354 0.839538 0.493332 0.252 Uiso 0.58(3) 1 calc R U P A 2
C16 C 1.176(4) 0.671(5) 0.4868(5) 0.17(3) Uani 0.42(3) 1 d D U P A 1
H16A H 1.218318 0.654154 0.488416 0.249 Uiso 0.42(3) 1 calc R U P A 1
H16B H 1.140057 0.639295 0.477751 0.249 Uiso 0.42(3) 1 calc R U P A 1
H16C H 1.203615 0.730433 0.484493 0.249 Uiso 0.42(3) 1 calc R U P A 1
C16A C 1.138(3) 0.607(3) 0.4878(4) 0.143(15) Uani 0.58(3) 1 d D U P A 2
H16D H 1.185634 0.599779 0.490084 0.214 Uiso 0.58(3) 1 calc R U P A 2
H16E H 1.088142 0.552472 0.486001 0.214 Uiso 0.58(3) 1 calc R U P A 2
H16F H 1.149222 0.641368 0.478071 0.214 Uiso 0.58(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O5 2.131(5) . ?
In1 O5 2.131(5) 2_765 ?
In1 O5 2.131(5) 3_675 ?
In1 O3 2.168(6) 30_655 ?
In1 O3 2.168(6) 29_455 ?
In1 O3 2.168(6) 28_675 ?
In2 O5 2.079(6) . ?
In2 O1W 2.093(4) . ?
In2 O1 2.154(6) . ?
In2 O4 2.164(7) 29_455 ?
In2 O2 2.187(7) 12_565 ?
In2 Cl1 2.461(5) . ?
O5 H5 0.9309 . ?
O1W H1WA 0.9696 . ?
O1W H1WB 0.9697 . ?
O1 C1 1.248(12) . ?
O2 C1 1.241(13) . ?
O3 C14 1.221(12) . ?
O4 C14 1.261(12) . ?
C1 C2 1.516(14) . ?
C2 C7 1.356(16) . ?
C2 C3 1.38(4) . ?
C2 C3A 1.39(3) . ?
C3 C4 1.38(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.43(4) . ?
C4 C15 1.53(2) . ?
C3A C4A 1.41(3) . ?
C3A H3AA 0.9300 . ?
C4A C5 1.37(3) . ?
C4A C15A 1.531(19) . ?
C5 C6 1.35(4) . ?
C5 C6A 1.38(3) . ?
C5 C8 1.506(16) . ?
C6 C7 1.395(18) . ?
C6 H6C 0.9300 . ?
C6A C7 1.405(16) . ?
C6A H6AA 0.9300 . ?
C7 H7A 0.9601 . ?
C8 C13 1.381(19) . ?
C8 C9 1.39(2) . ?
C8 C13A 1.398(18) . ?
C9 C10 1.399(13) . ?
C9 C16 1.53(2) . ?
C9 C16A 1.536(18) . ?
C10 C11 1.377(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.39(3) . ?
C11 C12A 1.395(18) . ?
C11 C14 1.505(11) . ?
C12 C13 1.38(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C12A C13A 1.399(19) . ?
C12A H12B 0.9300 . ?
C13A H13B 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?

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 In1 O5 91.5(2) . 2_765 ?
O5 In1 O5 91.5(2) . 3_675 ?
O5 In1 O5 91.5(2) 2_765 3_675 ?
O5 In1 O3 98.0(3) . 30_655 ?
O5 In1 O3 90.0(2) 2_765 30_655 ?
O5 In1 O3 170.3(2) 3_675 30_655 ?
O5 In1 O3 90.0(2) . 29_455 ?
O5 In1 O3 170.3(2) 2_765 29_455 ?
O5 In1 O3 98.0(3) 3_675 29_455 ?
O3 In1 O3 80.3(3) 30_655 29_455 ?
O5 In1 O3 170.3(3) . 28_675 ?
O5 In1 O3 98.0(3) 2_765 28_675 ?
O5 In1 O3 90.0(2) 3_675 28_675 ?
O3 In1 O3 80.3(3) 30_655 28_675 ?
O3 In1 O3 80.3(3) 29_455 28_675 ?
O5 In2 O1W 173.18(19) . . ?
O5 In2 O1 89.3(2) . . ?
O1W In2 O1 93.6(2) . . ?
O5 In2 O4 90.6(3) . 29_455 ?
O1W In2 O4 86.2(3) . 29_455 ?
O1 In2 O4 177.3(3) . 29_455 ?
O5 In2 O2 85.8(3) . 12_565 ?
O1W In2 O2 87.9(3) . 12_565 ?
O1 In2 O2 92.6(3) . 12_565 ?
O4 In2 O2 84.6(4) 29_455 12_565 ?
O5 In2 Cl1 94.8(2) . . ?
O1W In2 Cl1 91.3(2) . . ?
O1 In2 Cl1 91.0(3) . . ?
O4 In2 Cl1 91.8(3) 29_455 . ?
O2 In2 Cl1 176.3(3) 12_565 . ?
In2 O5 In1 127.4(3) . . ?
In2 O5 H5 116.3 . . ?
In1 O5 H5 116.3 . . ?
In2 O1W In2 120.9(4) 12_565 . ?
In2 O1W H1WA 107.1 12_565 . ?
In2 O1W H1WA 107.1 . . ?
In2 O1W H1WB 107.1 12_565 . ?
In2 O1W H1WB 107.1 . . ?
H1WA O1W H1WB 106.9 . . ?
C1 O1 In2 129.3(6) . . ?
C1 O2 In2 140.2(7) . 12_565 ?
C14 O3 In1 132.8(6) . 34_765 ?
C14 O4 In2 131.0(7) . 35 ?
O2 C1 O1 126.6(9) . . ?
O2 C1 C2 116.4(9) . . ?
O1 C1 C2 116.9(9) . . ?
C7 C2 C3 118.2(19) . . ?
C7 C2 C3A 116.1(14) . . ?
C7 C2 C1 121.2(10) . . ?
C3 C2 C1 117.5(19) . . ?
C3A C2 C1 121.2(13) . . ?
C2 C3 C4 117(3) . . ?
C2 C3 H3A 121.7 . . ?
C4 C3 H3A 121.7 . . ?
C3 C4 C5 123(3) . . ?
C3 C4 C15 119(3) . . ?
C5 C4 C15 116(3) . . ?
C2 C3A C4A 122(2) . . ?
C2 C3A H3AA 119.2 . . ?
C4A C3A H3AA 119.2 . . ?
C5 C4A C3A 118(2) . . ?
C5 C4A C15A 120(3) . . ?
C3A C4A C15A 121(3) . . ?
C4A C5 C6A 116.0(17) . . ?
C6 C5 C4 106(2) . . ?
C6 C5 C8 123.1(17) . . ?
C4A C5 C8 118.3(15) . . ?
C6A C5 C8 119.9(14) . . ?
C4 C5 C8 122.5(17) . . ?
C5 C6 C7 119(3) . . ?
C5 C6 H6C 120.3 . . ?
C7 C6 H6C 120.3 . . ?
C5 C6A C7 117(2) . . ?
C5 C6A H6AA 121.6 . . ?
C7 C6A H6AA 121.6 . . ?
C2 C7 C6 117(2) . . ?
C2 C7 C6A 121.4(16) . . ?
C2 C7 H7A 118.8 . . ?
C6 C7 H7A 120.4 . . ?
C6A C7 H7A 119.3 . . ?
C13 C8 C9 119(2) . . ?
C9 C8 C13A 116.8(15) . . ?
C13 C8 C5 120(2) . . ?
C9 C8 C5 119.6(13) . . ?
C13A C8 C5 121.3(16) . . ?
C8 C9 C10 119.4(13) . . ?
C8 C9 C16 119(3) . . ?
C10 C9 C16 116(3) . . ?
C8 C9 C16A 123(2) . . ?
C10 C9 C16A 116(2) . . ?
C11 C10 C9 120.4(12) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 117.0(17) . . ?
C10 C11 C12A 120.0(14) . . ?
C10 C11 C14 119.4(9) . . ?
C12 C11 C14 122.0(16) . . ?
C12A C11 C14 118.9(13) . . ?
C13 C12 C11 123(3) . . ?
C13 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
C12 C13 C8 118(3) . . ?
C12 C13 H13A 121.0 . . ?
C8 C13 H13A 121.0 . . ?
C11 C12A C13A 117(2) . . ?
C11 C12A H12B 121.7 . . ?
C13A C12A H12B 121.7 . . ?
C8 C13A C12A 123(2) . . ?
C8 C13A H13B 118.6 . . ?
C12A C13A H13B 118.6 . . ?
O3 C14 O4 125.4(8) . . ?
O3 C14 C11 117.1(9) . . ?
O4 C14 C11 117.5(9) . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4A C15A H15D 109.5 . . ?
C4A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C4A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C16A H16D 109.5 . . ?
C9 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C9 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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
In2 O2 C1 O1 -23(2) 12_565 . . . ?
In2 O2 C1 C2 159.0(10) 12_565 . . . ?
In2 O1 C1 O2 7.6(19) . . . . ?
In2 O1 C1 C2 -174.2(8) . . . . ?
O2 C1 C2 C7 -13(2) . . . . ?
O1 C1 C2 C7 168.2(14) . . . . ?
O2 C1 C2 C3 146(3) . . . . ?
O1 C1 C2 C3 -32(3) . . . . ?
O2 C1 C2 C3A -179(2) . . . . ?
O1 C1 C2 C3A 2(3) . . . . ?
C7 C2 C3 C4 -21(5) . . . . ?
C1 C2 C3 C4 179(3) . . . . ?
C2 C3 C4 C5 2(6) . . . . ?
C2 C3 C4 C15 -164(4) . . . . ?
C7 C2 C3A C4A 13(4) . . . . ?
C1 C2 C3A C4A 179(2) . . . . ?
C2 C3A C4A C5 2(5) . . . . ?
C2 C3A C4A C15A -173(3) . . . . ?
C3A C4A C5 C6A -27(4) . . . . ?
C15A C4A C5 C6A 148(3) . . . . ?
C3A C4A C5 C8 -180(2) . . . . ?
C15A C4A C5 C8 -5(4) . . . . ?
C3 C4 C5 C6 32(5) . . . . ?
C15 C4 C5 C6 -162(3) . . . . ?
C3 C4 C5 C8 180(3) . . . . ?
C15 C4 C5 C8 -14(5) . . . . ?
C4 C5 C6 C7 -51(5) . . . . ?
C8 C5 C6 C7 161(2) . . . . ?
C4A C5 C6A C7 37(4) . . . . ?
C8 C5 C6A C7 -169.9(18) . . . . ?
C3 C2 C7 C6 3(3) . . . . ?
C1 C2 C7 C6 162(2) . . . . ?
C3A C2 C7 C6A -2(3) . . . . ?
C1 C2 C7 C6A -168.3(19) . . . . ?
C5 C6 C7 C2 37(5) . . . . ?
C5 C6A C7 C2 -23(3) . . . . ?
C6 C5 C8 C13 -128(4) . . . . ?
C4 C5 C8 C13 90(4) . . . . ?
C6 C5 C8 C9 66(3) . . . . ?
C4A C5 C8 C9 -111(3) . . . . ?
C6A C5 C8 C9 97(2) . . . . ?
C4 C5 C8 C9 -77(3) . . . . ?
C4A C5 C8 C13A 87(3) . . . . ?
C6A C5 C8 C13A -65(3) . . . . ?
C13 C8 C9 C10 13(4) . . . . ?
C13A C8 C9 C10 -17(3) . . . . ?
C5 C8 C9 C10 179.3(16) . . . . ?
C13 C8 C9 C16 -140(5) . . . . ?
C5 C8 C9 C16 26(4) . . . . ?
C13A C8 C9 C16A 145(4) . . . . ?
C5 C8 C9 C16A -18(3) . . . . ?
C8 C9 C10 C11 4(3) . . . . ?
C16 C9 C10 C11 157(4) . . . . ?
C16A C9 C10 C11 -160(3) . . . . ?
C9 C10 C11 C12 -15(3) . . . . ?
C9 C10 C11 C12A 14(3) . . . . ?
C9 C10 C11 C14 179.1(15) . . . . ?
C10 C11 C12 C13 10(5) . . . . ?
C14 C11 C12 C13 175(3) . . . . ?
C11 C12 C13 C8 7(6) . . . . ?
C9 C8 C13 C12 -18(5) . . . . ?
C5 C8 C13 C12 176(3) . . . . ?
C10 C11 C12A C13A -18(4) . . . . ?
C14 C11 C12A C13A 177(2) . . . . ?
C9 C8 C13A C12A 14(5) . . . . ?
C5 C8 C13A C12A 177(3) . . . . ?
C11 C12A C13A C8 4(5) . . . . ?
In1 O3 C14 O4 -9.2(18) 34_765 . . . ?
In1 O3 C14 C11 171.6(8) 34_765 . . . ?
In2 O4 C14 O3 52.1(16) 35 . . . ?
In2 O4 C14 C11 -128.7(9) 35 . . . ?
C10 C11 C14 O3 8.0(18) . . . . ?
C12 C11 C14 O3 -157(2) . . . . ?
C12A C11 C14 O3 173(2) . . . . ?
C10 C11 C14 O4 -171.3(13) . . . . ?
C12 C11 C14 O4 23(3) . . . . ?
C12A C11 C14 O4 -6(2) . . . . ?

_refine_diff_density_max         1.945
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.177


# SQUEEZE RESULTS (Version = 260918)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 336 72 ' '
2 -0.333 0.333 0.083 1252 319 ' '
3 0.000 0.000 0.165 8 1 ' '
4 0.000 0.000 0.250 1252 319 ' '
5 0.000 0.000 0.335 7 1 ' '
6 0.333 0.667 0.417 1252 319 ' '
7 0.000 0.000 0.500 336 72 ' '
8 -0.333 0.333 0.583 1252 319 ' '
9 0.000 0.000 0.665 8 1 ' '
10 0.000 0.000 0.750 1252 319 ' '
11 0.000 0.000 0.835 7 1 ' '
12 0.333 0.667 0.917 1251 319 ' '
13 0.333 0.667 0.167 336 72 ' '
14 0.333 0.667 0.667 336 72 ' '
15 0.333 0.667 0.002 8 1 ' '
16 0.333 0.667 0.331 8 0 ' '
17 0.333 0.667 0.502 8 1 ' '
18 0.333 0.667 0.831 8 1 ' '
19 0.667 0.333 0.333 336 72 ' '
20 0.667 0.333 0.833 336 72 ' '
21 0.667 0.333 -0.002 8 1 ' '
22 0.667 0.333 0.169 8 0 ' '
23 0.667 0.333 0.498 8 1 ' '
24 0.667 0.333 0.669 8 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
