# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_wx-304
_database_code_depnum_ccdc_archive 'CCDC 1837588'
_audit_update_record             
;
2018-04-17 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20.5 H11.83 F In1.5 O7.67'
_chemical_formula_sum            'C20.50 H11.83 F In1.50 O7.67'
_chemical_formula_weight         572.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' C H O F In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+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'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-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'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   27.3963(13)
_cell_length_b                   27.3963(13)
_cell_length_c                   75.861(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     49310(5)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    12474
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.4330
_cell_measurement_theta_min      4.3950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            37141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.779
_diffrn_reflns_theta_min         3.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  70.00   0.75    9.23    --    0.00  77.00-150.00  136
  2  ω     22.00 124.00   0.75   36.94    --   54.00  77.00 -90.00  136
  3  ω     33.00 123.00   0.75   36.94    --   54.00  77.00 150.00  120
  4  ω    116.00 169.25   0.75   36.94    --  108.00  77.00  30.00   71
  5  ω    109.00 175.00   0.75   36.94    --  108.00  77.00 -90.00   88
  6  ω     77.00 171.50   0.75   36.94    --  108.00  77.00 150.00  126
  7  ω    113.00 177.50   0.75   36.94    --  108.00  77.00  60.00   86
  8  ω     81.00 108.00   0.75   36.94    --  108.00  77.00  30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0603554000
_diffrn_orient_matrix_UB_12      -0.0155290000
_diffrn_orient_matrix_UB_13      0.0054767000
_diffrn_orient_matrix_UB_21      -0.0244253000
_diffrn_orient_matrix_UB_22      -0.0477635000
_diffrn_orient_matrix_UB_23      -0.0137316000
_diffrn_orient_matrix_UB_31      -0.0001907000
_diffrn_orient_matrix_UB_32      -0.0409454000
_diffrn_orient_matrix_UB_33      0.0139067000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7892
_reflns_number_total             10368
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         10368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.092
_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)+(0.1596P)²+689.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: C29(0.5) H29(0.5) O30(0.66667) H30A(0.66667) H30B(0.66667)
 H8A(0.5) H8B(0.5)
3.a Rotating group:
 O30(H30A,H30B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C11(H11), C12(H12), C13(H13), C19(H19), C20(H20), C25(H25),
 C29(H29), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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 0.20460(2) 0.26862(2) 0.57201(2) 0.0504(2) Uani 1 1 d . . . . .
In2 In 0.34855(3) 0.3333 0.5833 0.0579(3) Uani 1 2 d S T P . .
O4 O 0.2463(3) 0.2606(3) 0.54869(8) 0.0703(17) Uani 1 1 d . . . . .
O6 O 0.3333(4) 0.2910(4) 0.55876(10) 0.101(3) Uani 1 1 d . . . . .
F7 F 0.4439(5) 0.3686(3) 0.48188(12) 0.162(5) Uani 1 1 d . . . . .
C2 C 0.3618(5) 0.2250(5) 0.46686(14) 0.088(4) Uani 1 1 d . . . . .
H2 H 0.3312 0.1907 0.4703 0.105 Uiso 1 1 calc R . . . .
C3 C 0.3811(6) 0.2717(5) 0.47792(15) 0.095(4) Uani 1 1 d . . . . .
C6 C 0.2967(6) 0.2735(5) 0.54696(12) 0.077(3) Uani 1 1 d . . . . .
C7 C 0.4498(7) 0.3269(5) 0.45522(18) 0.121(6) Uani 1 1 d . . . . .
C8 C 0.3582(6) 0.2686(5) 0.49567(15) 0.096(4) Uani 1 1 d . . . . .
C9 C 0.3948(6) 0.2865(7) 0.51005(18) 0.120(6) Uani 1 1 d . . . . .
H9 H 0.4326 0.2975 0.5087 0.144 Uiso 1 1 calc R . . . .
C11 C 0.2804(5) 0.2480(6) 0.51494(14) 0.094(4) Uani 1 1 d . . . . .
H11 H 0.2421 0.2343 0.5166 0.113 Uiso 1 1 calc R . . . .
C12 C 0.4319(6) 0.2802(4) 0.44503(16) 0.101(4) Uani 1 1 d . . . . .
H12 H 0.4493 0.2827 0.4343 0.121 Uiso 1 1 calc R . . . .
C13 C 0.3009(6) 0.2468(6) 0.49831(15) 0.100(4) Uani 1 1 d . . . . .
H13 H 0.2760 0.2312 0.4889 0.120 Uiso 1 1 calc R . . . .
C14 C 0.4254(6) 0.3210(5) 0.47172(18) 0.116(5) Uani 1 1 d . . . . .
C16 C 0.3170(5) 0.2697(5) 0.52908(13) 0.078(3) Uani 1 1 d . . . . .
C19 C 0.5379(6) 0.3894(5) 0.4396(2) 0.122(6) Uani 1 1 d . . . . .
H19 H 0.5409 0.3572 0.4383 0.146 Uiso 1 1 calc R . . . .
C20 C 0.3727(6) 0.2874(7) 0.52682(17) 0.119(6) Uani 1 1 d . . . . .
H20 H 0.3968 0.3003 0.5365 0.143 Uiso 1 1 calc R . . . .
C22 C 0.4915(8) 0.3864(7) 0.4481(2) 0.158(9) Uani 1 1 d . . . . .
C25 C 0.5796(6) 0.4405(5) 0.43291(18) 0.108(5) Uani 1 1 d . . . . .
H25 H 0.6114 0.4434 0.4275 0.129 Uiso 1 1 calc R . . . .
C29 C 0.4840(8) 0.4325(6) 0.4490(3) 0.071(6) Uani 0.5 1 d . . . . .
H29 H 0.4522 0.4288 0.4547 0.085 Uiso 0.5 1 calc R . . . .
O30 O 0.1306(4) 0.1990(4) 0.56112(12) 0.066(2) Uani 0.6667 1 d . . . . .
H30A H 0.1057 0.1676 0.5670 0.100 Uiso 0.6667 1 d GR . . . .
H30B H 0.1188 0.1954 0.5497 0.100 Uiso 0.6667 1 d GR . . . .
C1 C 0.3679(5) 0.1791(4) 0.43909(11) 0.079(3) Uani 1 1 d . . . . .
C4 C 0.3877(5) 0.2289(4) 0.45064(13) 0.085(3) Uani 1 1 d . . . . .
C5 C 0.5728(6) 0.4875(5) 0.43441(19) 0.100(4) Uani 1 1 d . . . . .
C10 C 0.5209(7) 0.4825(7) 0.4421(2) 0.134(6) Uani 1 1 d . . . . .
H10 H 0.5142 0.5126 0.4420 0.160 Uiso 1 1 calc R . . . .
O1 O 0.2746(3) 0.3333 0.5833 0.0583(19) Uani 1 2 d S T P . .
O2 O 0.3216(3) 0.1354(3) 0.44383(7) 0.080(2) Uani 1 1 d . . . . .
O5 O 0.3972(4) 0.1849(3) 0.42580(9) 0.092(3) Uani 1 1 d . . . . .
O8 O 0.4288(4) 0.3333 0.5833 0.117(5) Uani 1 2 d S T P . .
H8A H 0.4350 0.2977 0.5825 0.176 Uiso 0.5 1 d GR . . . .
H8B H 0.4707 0.3690 0.5841 0.176 Uiso 0.5 1 d GR . . . .
C15 C 0.6143(6) 0.5413(4) 0.42688(17) 0.086(3) Uani 1 1 d . . . . .
O3 O 0.6560(3) 0.5394(3) 0.41866(10) 0.089(2) Uani 1 1 d . . . . .
O7 O 0.6073(4) 0.5839(4) 0.42913(14) 0.116(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O4 2.176(6) . ?
In1 O30 2.136(8) . ?
In1 O1 2.040(4) . ?
In1 O2 2.130(6) 22_556 ?
In1 O5 2.194(7) 33 ?
In1 O3 2.153(7) 35_545 ?
In2 O6 2.124(6) . ?
In2 O6 2.124(6) 17 ?
In2 O1 2.025(8) . ?
In2 O8 2.199(12) . ?
In2 O7 2.182(9) 35_545 ?
In2 O7 2.182(9) 19_666 ?
O4 C6 1.249(13) . ?
O6 C6 1.247(13) . ?
F7 C14 1.375(13) . ?
C2 C3 1.394(14) . ?
C2 C4 1.398(13) . ?
C3 C8 1.470(14) . ?
C3 C14 1.370(16) . ?
C6 C16 1.490(13) . ?
C7 C12 1.359(16) . ?
C7 C14 1.390(16) . ?
C7 C22 1.546(18) . ?
C8 C9 1.394(19) . ?
C8 C13 1.389(18) . ?
C9 C20 1.414(17) . ?
C11 C13 1.388(15) . ?
C11 C16 1.384(15) . ?
C12 C4 1.385(14) . ?
C16 C20 1.361(17) . ?
C19 C22 1.39(2) . ?
C19 C25 1.386(16) . ?
C22 C29 1.38(3) . ?
C25 C5 1.395(18) . ?
C29 C10 1.34(2) . ?
C1 C4 1.478(13) . ?
C1 O2 1.285(12) . ?
C1 O5 1.249(11) . ?
C5 C10 1.48(2) . ?
C5 C15 1.455(16) . ?
O1 In1 2.039(4) 17 ?
O2 In1 2.130(6) 20_556 ?
O5 In1 2.194(7) 27 ?
C15 O3 1.325(15) . ?
C15 O7 1.284(14) . ?
O3 In1 2.153(7) 29 ?
O7 In2 2.182(9) 19_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 In1 O5 169.3(3) . 33 ?
O30 In1 O4 84.7(3) . . ?
O30 In1 O5 85.7(3) . 33 ?
O30 In1 O3 85.8(4) . 35_545 ?
O1 In1 O4 96.7(2) . . ?
O1 In1 O30 177.7(3) . . ?
O1 In1 O2 94.9(2) . 22_556 ?
O1 In1 O5 93.0(2) . 33 ?
O1 In1 O3 92.4(3) . 35_545 ?
O2 In1 O4 85.7(3) 22_556 . ?
O2 In1 O30 87.0(4) 22_556 . ?
O2 In1 O5 89.2(3) 22_556 33 ?
O2 In1 O3 172.0(3) 22_556 35_545 ?
O3 In1 O4 90.2(3) 35_545 . ?
O3 In1 O5 93.7(3) 35_545 33 ?
O6 In2 O6 171.2(4) . 17 ?
O6 In2 O8 85.6(2) 17 . ?
O6 In2 O8 85.6(2) . . ?
O6 In2 O7 92.5(4) . 19_666 ?
O6 In2 O7 87.2(4) 17 19_666 ?
O6 In2 O7 92.5(4) 17 35_545 ?
O6 In2 O7 87.2(4) . 35_545 ?
O1 In2 O6 94.4(2) . . ?
O1 In2 O6 94.4(2) . 17 ?
O1 In2 O8 180.0 . . ?
O1 In2 O7 92.0(3) . 19_666 ?
O1 In2 O7 92.0(3) . 35_545 ?
O7 In2 O8 88.0(3) 35_545 . ?
O7 In2 O8 88.0(3) 19_666 . ?
O7 In2 O7 176.0(6) 19_666 35_545 ?
C6 O4 In1 128.2(6) . . ?
C6 O6 In2 137.7(7) . . ?
C3 C2 C4 120.9(10) . . ?
C2 C3 C8 122.9(10) . . ?
C14 C3 C2 116.2(10) . . ?
C14 C3 C8 120.9(10) . . ?
O4 C6 C16 118.4(10) . . ?
O6 C6 O4 126.6(9) . . ?
O6 C6 C16 115.0(11) . . ?
C12 C7 C14 118.4(10) . . ?
C12 C7 C22 121.6(11) . . ?
C14 C7 C22 119.7(11) . . ?
C9 C8 C3 119.0(12) . . ?
C13 C8 C3 121.0(12) . . ?
C13 C8 C9 119.9(11) . . ?
C8 C9 C20 118.1(13) . . ?
C16 C11 C13 120.0(12) . . ?
C7 C12 C4 120.1(10) . . ?
C11 C13 C8 120.3(12) . . ?
F7 C14 C7 117.8(11) . . ?
C3 C14 F7 117.9(10) . . ?
C3 C14 C7 124.2(11) . . ?
C11 C16 C6 121.3(11) . . ?
C20 C16 C6 118.8(10) . . ?
C20 C16 C11 119.9(10) . . ?
C25 C19 C22 119.7(14) . . ?
C16 C20 C9 121.3(13) . . ?
C19 C22 C7 113.3(17) . . ?
C29 C22 C7 125.4(16) . . ?
C29 C22 C19 121.3(13) . . ?
C19 C25 C5 118.7(12) . . ?
C10 C29 C22 122.3(15) . . ?
O2 C1 C4 115.5(8) . . ?
O5 C1 C4 116.4(9) . . ?
O5 C1 O2 128.1(9) . . ?
C2 C4 C1 120.8(9) . . ?
C12 C4 C2 120.1(9) . . ?
C12 C4 C1 119.1(9) . . ?
C25 C5 C10 120.8(12) . . ?
C25 C5 C15 120.5(12) . . ?
C15 C5 C10 118.4(13) . . ?
C29 C10 C5 116.8(16) . . ?
In1 O1 In1 119.2(4) 17 . ?
In2 O1 In1 120.4(2) . . ?
In2 O1 In1 120.4(2) . 17 ?
C1 O2 In1 126.8(5) . 20_556 ?
C1 O5 In1 135.5(7) . 27 ?
O3 C15 C5 113.4(10) . . ?
O7 C15 C5 118.2(12) . . ?
O7 C15 O3 128.5(11) . . ?
C15 O3 In1 133.2(7) . 29 ?
C15 O7 In2 129.0(9) . 19_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.757
_oxdiff_exptl_absorpt_empirical_full_min 0.713

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.010 -0.017 -0.001 35034 7338 ' '
_platon_squeeze_details          
;
;

