# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_mil-68-125k
_database_code_depnum_ccdc_archive 'CCDC 1811824'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_mil-68-125k         
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE:  
;
# Added during the CSD deposition process: Sunday 17 December 2017 03:02 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H0 In3 O15'
_chemical_formula_weight         884.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.892(10)
_cell_length_b                   37.916(8)
_cell_length_c                   7.2570(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6024(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    3605
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.09

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.72
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12011
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.09
_reflns_number_total             3605
_reflns_number_gt                2970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0713P)²+264.8159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3605
_refine_ls_number_parameters     108
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1922
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.2500 0.5000 0.0106(2) Uani 1 2 d SD . .
In2 In 0.0000 0.0000 0.5000 0.0109(2) Uani 1 4 d SD . .
O4 O 0.0645(2) 0.03895(13) 0.5950(8) 0.0387(15) Uani 1 1 d D . .
O2 O 0.2208(3) 0.19861(8) 0.5965(8) 0.0322(13) Uani 1 1 d D . .
O1 O 0.34124(11) 0.23885(17) 0.5959(8) 0.0318(13) Uani 1 1 d D . .
O3 O 0.2727(4) 0.22487(12) 0.2500 0.036(2) Uani 1 2 d SD . .
O5 O 0.0000 -0.02519(6) 0.7500 0.0109(2) Uani 1 4 d SD . .
C1 C 0.3670(5) 0.2380(3) 0.7500 0.020(2) Uani 1 2 d S . .
C9 C 0.0784(5) 0.0517(3) 0.7500 0.025(2) Uani 1 2 d S . .
C8 C 0.1149(5) 0.0858(3) 0.7500 0.021(2) Uani 1 2 d S . .
C3 C 0.4684(3) 0.2364(3) 0.5848(11) 0.037(2) Uani 1 1 d . . .
H3 H 0.4472 0.2366 0.4737 0.044 Uiso 1 1 calc R . .
C6 C 0.1627(5) 0.1337(2) 0.5863(11) 0.038(2) Uani 1 1 d . . .
H6 H 0.1736 0.1443 0.4756 0.045 Uiso 1 1 calc R . .
C4 C 0.2086(5) 0.1858(3) 0.7500 0.025(2) Uani 1 2 d S . .
C7 C 0.1312(5) 0.1016(2) 0.5850(12) 0.037(2) Uani 1 1 d . . .
H7 H 0.1212 0.0908 0.4737 0.045 Uiso 1 1 calc R . .
C5 C 0.1775(5) 0.1496(3) 0.7500 0.023(2) Uani 1 2 d S . .
C2 C 0.4365(5) 0.2360(3) 0.7500 0.021(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0093(3) 0.0151(3) 0.0074(3) -0.0008(2) 0.0003(2) -0.00543(19)
In2 0.0193(4) 0.0061(4) 0.0074(4) 0.0002(3) 0.000 0.000
O4 0.052(4) 0.031(3) 0.033(3) -0.008(3) 0.000(3) -0.031(3)
O2 0.048(3) 0.023(2) 0.026(3) 0.006(2) 0.006(3) -0.021(2)
O1 0.013(2) 0.063(4) 0.020(3) -0.003(3) -0.008(2) 0.006(2)
O3 0.050(5) 0.039(5) 0.020(4) 0.000 0.000 -0.014(4)
O5 0.0193(4) 0.0061(4) 0.0074(4) 0.0002(3) 0.000 0.000
C1 0.016(5) 0.034(5) 0.009(5) 0.000 0.000 0.000(4)
C9 0.036(6) 0.018(5) 0.022(6) 0.000 0.000 -0.009(4)
C8 0.029(5) 0.013(4) 0.021(5) 0.000 0.000 -0.009(4)
C3 0.007(4) 0.093(7) 0.011(4) -0.001(4) -0.002(3) -0.003(4)
C6 0.066(6) 0.031(4) 0.015(4) 0.003(3) -0.003(4) -0.032(4)
C4 0.022(5) 0.036(6) 0.018(5) 0.000 0.000 -0.009(4)
C7 0.065(6) 0.028(4) 0.019(4) -0.003(3) 0.008(4) -0.031(4)
C5 0.030(5) 0.014(4) 0.026(6) 0.000 0.000 -0.010(4)
C2 0.013(4) 0.037(6) 0.012(5) 0.000 0.000 -0.005(4)

_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 O3 2.1087(11) . ?
In1 O3 2.1088(11) 13_556 ?
In1 O1 2.1571(13) 13_556 ?
In1 O1 2.1571(13) . ?
In1 O2 2.1670(11) . ?
In1 O2 2.1672(11) 13_556 ?
In2 O5 2.0502(11) 9_556 ?
In2 O5 2.0503(11) . ?
In2 O4 2.1570(11) 11 ?
In2 O4 2.1570(11) . ?
In2 O4 2.1570(11) 9_556 ?
In2 O4 2.1570(11) 3_556 ?
O4 C9 1.262(7) . ?
O2 C4 1.244(7) . ?
O1 C1 1.253(6) . ?
O3 In1 2.1088(11) 6_554 ?
O5 In2 2.0503(11) 2 ?
C1 O1 1.253(6) 10_557 ?
C1 C2 1.522(14) . ?
C9 O4 1.262(7) 10_557 ?
C9 C8 1.518(13) . ?
C8 C7 1.385(9) 10_557 ?
C8 C7 1.385(9) . ?
C3 C3 1.385(13) 11_655 ?
C3 C2 1.388(9) . ?
C3 H3 0.9300 . ?
C6 C5 1.371(9) . ?
C6 C7 1.400(10) . ?
C6 H6 0.9300 . ?
C4 O2 1.244(7) 10_557 ?
C4 C5 1.534(14) . ?
C7 H7 0.9300 . ?
C5 C6 1.370(9) 10_557 ?
C2 C3 1.388(9) 10_557 ?

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 In1 O3 179.996(1) . 13_556 ?
O3 In1 O1 91.7(2) . 13_556 ?
O3 In1 O1 88.3(2) 13_556 13_556 ?
O3 In1 O1 88.3(2) . . ?
O3 In1 O1 91.7(2) 13_556 . ?
O1 In1 O1 179.999(1) 13_556 . ?
O3 In1 O2 86.6(2) . . ?
O3 In1 O2 93.4(2) 13_556 . ?
O1 In1 O2 90.4(2) 13_556 . ?
O1 In1 O2 89.6(2) . . ?
O3 In1 O2 93.4(2) . 13_556 ?
O3 In1 O2 86.6(2) 13_556 13_556 ?
O1 In1 O2 89.6(2) 13_556 13_556 ?
O1 In1 O2 90.4(2) . 13_556 ?
O2 In1 O2 180.0 . 13_556 ?
O5 In2 O5 180.0 9_556 . ?
O5 In2 O4 87.93(18) 9_556 11 ?
O5 In2 O4 92.07(18) . 11 ?
O5 In2 O4 87.93(18) 9_556 . ?
O5 In2 O4 92.07(18) . . ?
O4 In2 O4 81.8(4) 11 . ?
O5 In2 O4 92.07(18) 9_556 9_556 ?
O5 In2 O4 87.93(18) . 9_556 ?
O4 In2 O4 98.2(4) 11 9_556 ?
O4 In2 O4 180.0 . 9_556 ?
O5 In2 O4 92.07(18) 9_556 3_556 ?
O5 In2 O4 87.93(18) . 3_556 ?
O4 In2 O4 180.0 11 3_556 ?
O4 In2 O4 98.2(4) . 3_556 ?
O4 In2 O4 81.8(4) 9_556 3_556 ?
C9 O4 In2 134.9(6) . . ?
C4 O2 In1 134.7(6) . . ?
C1 O1 In1 135.2(5) . . ?
In1 O3 In1 118.71(9) . 6_554 ?
In2 O5 In2 124.47(11) . 2 ?
O1 C1 O1 126.4(9) . 10_557 ?
O1 C1 C2 116.8(5) . . ?
O1 C1 C2 116.8(5) 10_557 . ?
O4 C9 O4 126.1(9) . 10_557 ?
O4 C9 C8 116.9(5) . . ?
O4 C9 C8 116.9(5) 10_557 . ?
C7 C8 C7 119.6(9) 10_557 . ?
C7 C8 C9 120.2(5) 10_557 . ?
C7 C8 C9 120.2(5) . . ?
C3 C3 C2 120.2(5) 11_655 . ?
C3 C3 H3 119.9 11_655 . ?
C2 C3 H3 119.9 . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
O2 C4 O2 127.2(10) . 10_557 ?
O2 C4 C5 116.4(5) . . ?
O2 C4 C5 116.4(5) 10_557 . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C5 C6 120.2(9) 10_557 . ?
C6 C5 C4 119.9(5) 10_557 . ?
C6 C5 C4 119.9(5) . . ?
C3 C2 C3 119.5(9) 10_557 . ?
C3 C2 C1 120.1(5) 10_557 . ?
C3 C2 C1 120.1(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
O5 In2 O4 C9 153.8(10) 9_556 . . . ?
O5 In2 O4 C9 -26.3(10) . . . . ?
O4 In2 O4 C9 65.5(11) 11 . . . ?
O4 In2 O4 C9 -69.8(17) 9_556 . . . ?
O4 In2 O4 C9 -114.5(11) 3_556 . . . ?
O3 In1 O2 C4 165.2(10) . . . . ?
O3 In1 O2 C4 -14.8(10) 13_556 . . . ?
O1 In1 O2 C4 -103.1(10) 13_556 . . . ?
O1 In1 O2 C4 76.9(10) . . . . ?
O2 In1 O2 C4 18(6) 13_556 . . . ?
O3 In1 O1 C1 -162.3(10) . . . . ?
O3 In1 O1 C1 17.7(10) 13_556 . . . ?
O1 In1 O1 C1 -84(6) 13_556 . . . ?
O2 In1 O1 C1 -75.6(10) . . . . ?
O2 In1 O1 C1 104.4(10) 13_556 . . . ?
O3 In1 O3 In1 -47.9(7) 13_556 . . 6_554 ?
O1 In1 O3 In1 46.9(4) 13_556 . . 6_554 ?
O1 In1 O3 In1 -133.1(4) . . . 6_554 ?
O2 In1 O3 In1 137.2(5) . . . 6_554 ?
O2 In1 O3 In1 -42.8(5) 13_556 . . 6_554 ?
O5 In2 O5 In2 180.000(6) 9_556 . . 2 ?
O4 In2 O5 In2 -40.95(18) 11 . . 2 ?
O4 In2 O5 In2 40.95(18) . . . 2 ?
O4 In2 O5 In2 -139.05(18) 9_556 . . 2 ?
O4 In2 O5 In2 139.05(18) 3_556 . . 2 ?
In1 O1 C1 O1 11.5(19) . . . 10_557 ?
In1 O1 C1 C2 -167.9(7) . . . . ?
In2 O4 C9 O4 16(2) . . . 10_557 ?
In2 O4 C9 C8 -164.0(7) . . . . ?
O4 C9 C8 C7 179.3(10) . . . 10_557 ?
O4 C9 C8 C7 -0.5(16) 10_557 . . 10_557 ?
O4 C9 C8 C7 0.5(16) . . . . ?
O4 C9 C8 C7 -179.3(10) 10_557 . . . ?
In1 O2 C4 O2 -14(2) . . . 10_557 ?
In1 O2 C4 C5 168.5(7) . . . . ?
C7 C8 C7 C6 -1.5(19) 10_557 . . . ?
C9 C8 C7 C6 177.4(10) . . . . ?
C5 C6 C7 C8 0.0(16) . . . . ?
C7 C6 C5 C6 1(2) . . . 10_557 ?
C7 C6 C5 C4 -176.3(10) . . . . ?
O2 C4 C5 C6 179.9(10) . . . 10_557 ?
O2 C4 C5 C6 2.4(16) 10_557 . . 10_557 ?
O2 C4 C5 C6 -2.4(16) . . . . ?
O2 C4 C5 C6 -179.9(10) 10_557 . . . ?
C3 C3 C2 C3 1.4(15) 11_655 . . 10_557 ?
C3 C3 C2 C1 176.7(7) 11_655 . . . ?
O1 C1 C2 C3 177.3(10) . . . 10_557 ?
O1 C1 C2 C3 -2.1(16) 10_557 . . 10_557 ?
O1 C1 C2 C3 2.1(16) . . . . ?
O1 C1 C2 C3 -177.3(10) 10_557 . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.088
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.255
# SQUEEZE RESULTS (Version =  50315)
# 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 0.500 0.000 -0.163 1493 346 ' '
2 0.000 0.165 0.007 194 41 ' '
3 0.500 0.335 -0.059 196 41 ' '
4 0.000 0.500 -0.061 1493 346 ' '
5 0.500 0.665 0.007 194 41 ' '
6 0.000 0.835 -0.059 196 41 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_mil-225
_database_code_depnum_ccdc_archive 'CCDC 1811827'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 In3 O15'
_chemical_formula_weight         884.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.851(4)
_cell_length_b                   37.882(13)
_cell_length_c                   7.2460(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5998(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    225(2)
_cell_measurement_reflns_used    3606
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.14

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      225(2)
_diffrn_radiation_wavelength     0.72
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12124
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         27.14
_reflns_number_total             3606
_reflns_number_gt                2935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0787P)²+186.5072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3606
_refine_ls_number_parameters     108
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.2500 0.5000 0.0124(2) Uani 1 2 d SD . .
In2 In 0.0000 0.0000 0.5000 0.0127(2) Uani 1 4 d SD . .
O4 O 0.0648(3) 0.03891(14) 0.5954(8) 0.0457(16) Uani 1 1 d D . .
O2 O 0.2208(3) 0.19856(8) 0.5968(8) 0.0403(15) Uani 1 1 d D . .
O1 O 0.34142(11) 0.23892(18) 0.5962(7) 0.0385(14) Uani 1 1 d D . .
O3 O 0.2724(4) 0.22461(12) 0.2500 0.040(2) Uani 1 2 d SD . .
O5 O 0.0000 -0.02534(6) 0.7500 0.0127(2) Uani 1 4 d SD . .
C1 C 0.3671(5) 0.2377(3) 0.7500 0.025(2) Uani 1 2 d S . .
C9 C 0.0790(5) 0.0516(3) 0.7500 0.028(2) Uani 1 2 d S . .
C8 C 0.1151(5) 0.0858(2) 0.7500 0.027(2) Uani 1 2 d S . .
C3 C 0.4684(3) 0.2362(3) 0.5873(11) 0.047(3) Uani 1 1 d . . .
H3 H 0.4474 0.2365 0.4757 0.056 Uiso 1 1 calc R . .
C6 C 0.1627(5) 0.1336(2) 0.5878(11) 0.047(3) Uani 1 1 d . . .
H6 H 0.1737 0.1442 0.4768 0.057 Uiso 1 1 calc R . .
C4 C 0.2082(5) 0.1858(3) 0.7500 0.028(2) Uani 1 2 d S . .
C7 C 0.1313(5) 0.1016(2) 0.5860(11) 0.045(2) Uani 1 1 d . . .
H7 H 0.1213 0.0909 0.4744 0.054 Uiso 1 1 calc R . .
C5 C 0.1776(5) 0.1496(3) 0.7500 0.027(2) Uani 1 2 d S . .
C2 C 0.4364(5) 0.2356(3) 0.7500 0.028(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0119(3) 0.0187(3) 0.0066(3) -0.0001(2) -0.0001(2) -0.00634(19)
In2 0.0234(4) 0.0080(4) 0.0068(4) -0.0005(3) 0.000 0.000
O4 0.064(4) 0.036(3) 0.037(3) -0.007(3) -0.001(3) -0.038(3)
O2 0.060(4) 0.029(3) 0.032(3) 0.007(2) 0.005(3) -0.026(3)
O1 0.014(2) 0.081(4) 0.020(3) -0.003(3) -0.008(2) 0.007(3)
O3 0.060(6) 0.043(5) 0.017(4) 0.000 0.000 -0.012(4)
O5 0.0234(4) 0.0080(4) 0.0068(4) -0.0005(3) 0.000 0.000
C1 0.019(5) 0.046(6) 0.010(5) 0.000 0.000 0.001(4)
C9 0.042(6) 0.018(4) 0.024(5) 0.000 0.000 -0.016(4)
C8 0.039(6) 0.016(4) 0.026(5) 0.000 0.000 -0.017(4)
C3 0.012(4) 0.116(8) 0.011(4) -0.001(4) -0.001(3) -0.003(4)
C6 0.085(7) 0.042(4) 0.015(4) 0.003(3) -0.006(4) -0.044(5)
C4 0.032(5) 0.037(6) 0.016(5) 0.000 0.000 -0.013(5)
C7 0.078(7) 0.037(4) 0.020(4) -0.004(3) 0.008(4) -0.039(4)
C5 0.037(6) 0.018(4) 0.027(5) 0.000 0.000 -0.013(4)
C2 0.016(4) 0.052(7) 0.015(5) 0.000 0.000 -0.004(4)

_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 O3 2.1085(11) 13_556 ?
In1 O3 2.1085(11) . ?
In1 O1 2.1569(11) . ?
In1 O1 2.1570(11) 13_556 ?
In1 O2 2.1670(12) . ?
In1 O2 2.1671(12) 13_556 ?
In2 O5 2.0502(11) . ?
In2 O5 2.0502(11) 9_556 ?
In2 O4 2.1569(11) 11 ?
In2 O4 2.1570(11) . ?
In2 O4 2.1571(11) 9_556 ?
In2 O4 2.1571(11) 3_556 ?
O4 C9 1.259(6) . ?
O2 C4 1.242(6) . ?
O1 C1 1.249(6) . ?
O3 In1 2.1085(11) 6_554 ?
O5 In2 2.0501(11) 2 ?
C1 O1 1.249(6) 10_557 ?
C1 C2 1.515(14) . ?
C9 O4 1.259(6) 10_557 ?
C9 C8 1.516(12) . ?
C8 C7 1.377(9) . ?
C8 C7 1.377(9) 10_557 ?
C3 C2 1.372(9) . ?
C3 C3 1.379(14) 11_655 ?
C3 H3 0.9300 . ?
C6 C5 1.361(9) . ?
C6 C7 1.394(10) . ?
C6 H6 0.9300 . ?
C4 O2 1.242(6) 10_557 ?
C4 C5 1.527(14) . ?
C7 H7 0.9300 . ?
C5 C6 1.361(9) 10_557 ?
C2 C3 1.372(9) 10_557 ?

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 In1 O3 179.997(1) 13_556 . ?
O3 In1 O1 91.5(2) 13_556 . ?
O3 In1 O1 88.5(2) . . ?
O3 In1 O1 88.5(2) 13_556 13_556 ?
O3 In1 O1 91.5(2) . 13_556 ?
O1 In1 O1 180.0 . 13_556 ?
O3 In1 O2 93.7(2) 13_556 . ?
O3 In1 O2 86.3(2) . . ?
O1 In1 O2 89.6(3) . . ?
O1 In1 O2 90.4(3) 13_556 . ?
O3 In1 O2 86.3(2) 13_556 13_556 ?
O3 In1 O2 93.7(2) . 13_556 ?
O1 In1 O2 90.4(3) . 13_556 ?
O1 In1 O2 89.6(3) 13_556 13_556 ?
O2 In1 O2 180.00(7) . 13_556 ?
O5 In2 O5 180.0 . 9_556 ?
O5 In2 O4 92.12(17) . 11 ?
O5 In2 O4 87.88(17) 9_556 11 ?
O5 In2 O4 92.12(17) . . ?
O5 In2 O4 87.88(17) 9_556 . ?
O4 In2 O4 82.0(4) 11 . ?
O5 In2 O4 87.88(17) . 9_556 ?
O5 In2 O4 92.12(17) 9_556 9_556 ?
O4 In2 O4 98.0(4) 11 9_556 ?
O4 In2 O4 180.0 . 9_556 ?
O5 In2 O4 87.88(17) . 3_556 ?
O5 In2 O4 92.12(17) 9_556 3_556 ?
O4 In2 O4 180.0 11 3_556 ?
O4 In2 O4 98.0(4) . 3_556 ?
O4 In2 O4 82.0(4) 9_556 3_556 ?
C9 O4 In2 135.1(6) . . ?
C4 O2 In1 134.8(6) . . ?
C1 O1 In1 135.4(5) . . ?
In1 O3 In1 118.44(9) 6_554 . ?
In2 O5 In2 124.16(11) 2 . ?
O1 C1 O1 126.3(9) 10_557 . ?
O1 C1 C2 116.8(5) 10_557 . ?
O1 C1 C2 116.8(5) . . ?
O4 C9 O4 125.8(9) . 10_557 ?
O4 C9 C8 117.1(4) . . ?
O4 C9 C8 117.1(4) 10_557 . ?
C7 C8 C7 119.3(9) . 10_557 ?
C7 C8 C9 120.4(4) . . ?
C7 C8 C9 120.4(4) 10_557 . ?
C2 C3 C3 120.7(5) . 11_655 ?
C2 C3 H3 119.6 . . ?
C3 C3 H3 119.6 11_655 . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
O2 C4 O2 126.7(10) . 10_557 ?
O2 C4 C5 116.6(5) . . ?
O2 C4 C5 116.6(5) 10_557 . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C5 C6 119.5(9) . 10_557 ?
C6 C5 C4 120.2(5) . . ?
C6 C5 C4 120.2(5) 10_557 . ?
C3 C2 C3 118.5(10) . 10_557 ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C1 120.6(5) 10_557 . ?

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
O5 In2 O4 C9 -25.9(10) . . . . ?
O5 In2 O4 C9 154.1(10) 9_556 . . . ?
O4 In2 O4 C9 65.9(11) 11 . . . ?
O4 In2 O4 C9 -97.4(12) 9_556 . . . ?
O4 In2 O4 C9 -114.1(11) 3_556 . . . ?
O3 In1 O2 C4 -14.0(10) 13_556 . . . ?
O3 In1 O2 C4 166.0(10) . . . . ?
O1 In1 O2 C4 77.5(10) . . . . ?
O1 In1 O2 C4 -102.5(10) 13_556 . . . ?
O2 In1 O2 C4 35(6) 13_556 . . . ?
O3 In1 O1 C1 18.8(10) 13_556 . . . ?
O3 In1 O1 C1 -161.2(10) . . . . ?
O1 In1 O1 C1 65(2) 13_556 . . . ?
O2 In1 O1 C1 -74.8(10) . . . . ?
O2 In1 O1 C1 105.2(10) 13_556 . . . ?
O3 In1 O3 In1 -171(5) 13_556 . . 6_554 ?
O1 In1 O3 In1 -132.5(5) . . . 6_554 ?
O1 In1 O3 In1 47.5(5) 13_556 . . 6_554 ?
O2 In1 O3 In1 137.8(5) . . . 6_554 ?
O2 In1 O3 In1 -42.2(5) 13_556 . . 6_554 ?
O5 In2 O5 In2 0(82) 9_556 . . 2 ?
O4 In2 O5 In2 -41.03(19) 11 . . 2 ?
O4 In2 O5 In2 41.03(19) . . . 2 ?
O4 In2 O5 In2 -138.97(19) 9_556 . . 2 ?
O4 In2 O5 In2 138.97(19) 3_556 . . 2 ?
In1 O1 C1 O1 10(2) . . . 10_557 ?
In1 O1 C1 C2 -168.5(7) . . . . ?
In2 O4 C9 O4 15(2) . . . 10_557 ?
In2 O4 C9 C8 -163.5(7) . . . . ?
O4 C9 C8 C7 -0.4(17) . . . . ?
O4 C9 C8 C7 -178.7(11) 10_557 . . . ?
O4 C9 C8 C7 178.7(11) . . . 10_557 ?
O4 C9 C8 C7 0.4(17) 10_557 . . 10_557 ?
In1 O2 C4 O2 -16(2) . . . 10_557 ?
In1 O2 C4 C5 168.6(7) . . . . ?
C7 C8 C7 C6 -1(2) 10_557 . . . ?
C9 C8 C7 C6 177.9(10) . . . . ?
C5 C6 C7 C8 -0.1(17) . . . . ?
C7 C6 C5 C6 1(2) . . . 10_557 ?
C7 C6 C5 C4 -175.9(10) . . . . ?
O2 C4 C5 C6 -3.2(17) . . . . ?
O2 C4 C5 C6 -179.4(11) 10_557 . . . ?
O2 C4 C5 C6 179.4(11) . . . 10_557 ?
O2 C4 C5 C6 3.2(17) 10_557 . . 10_557 ?
C3 C3 C2 C3 2.1(16) 11_655 . . 10_557 ?
C3 C3 C2 C1 176.4(8) 11_655 . . . ?
O1 C1 C2 C3 -176.4(11) 10_557 . . . ?
O1 C1 C2 C3 2.1(18) . . . . ?
O1 C1 C2 C3 -2.1(18) 10_557 . . 10_557 ?
O1 C1 C2 C3 176.4(11) . . . 10_557 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.368
_refine_diff_density_min         -2.300
_refine_diff_density_rms         0.243
# SQUEEZE RESULTS (Version =  50315)
# 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 0.500 0.000 -0.163 1495 314 ' '
2 0.000 0.165 0.012 198 38 ' '
3 0.500 0.335 -0.062 200 38 ' '
4 0.000 0.500 -0.062 1495 314 ' '
5 0.500 0.665 0.012 198 38 ' '
6 0.000 0.835 -0.062 200 38 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_mil-150_sqd
_database_code_depnum_ccdc_archive 'CCDC 1811825'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 In3 O15'
_chemical_formula_weight         884.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmcm
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.884(4)
_cell_length_b                   37.906(13)
_cell_length_c                   7.2530(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6017(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3607
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.10

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.72
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12021
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3607
_reflns_number_gt                2929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0752P)²+235.7372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3607
_refine_ls_number_parameters     108
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.1985
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.2500 0.5000 0.0110(2) Uani 1 2 d SD . .
In2 In 0.0000 0.0000 0.5000 0.0113(2) Uani 1 4 d SD . .
O4 O 0.0647(2) 0.03890(14) 0.5950(8) 0.0406(16) Uani 1 1 d D . .
O2 O 0.2207(3) 0.19861(8) 0.5965(8) 0.0346(14) Uani 1 1 d D . .
O1 O 0.34130(11) 0.23884(17) 0.5957(8) 0.0331(13) Uani 1 1 d D . .
O3 O 0.2727(4) 0.22482(12) 0.2500 0.036(2) Uani 1 2 d SD . .
O5 O 0.0000 -0.02524(6) 0.7500 0.0113(2) Uani 1 4 d SD . .
C1 C 0.3670(5) 0.2378(3) 0.7500 0.021(2) Uani 1 2 d S . .
C9 C 0.0786(5) 0.0517(3) 0.7500 0.026(2) Uani 1 2 d S . .
C8 C 0.1150(5) 0.0857(3) 0.7500 0.023(2) Uani 1 2 d S . .
C3 C 0.4684(3) 0.2362(3) 0.5856(11) 0.039(2) Uani 1 1 d . . .
H3 H 0.4473 0.2366 0.4743 0.046 Uiso 1 1 calc R . .
C6 C 0.1626(5) 0.1337(2) 0.5866(11) 0.040(2) Uani 1 1 d . . .
H6 H 0.1736 0.1443 0.4757 0.048 Uiso 1 1 calc R . .
C4 C 0.2086(5) 0.1857(3) 0.7500 0.027(2) Uani 1 2 d S . .
C7 C 0.1311(5) 0.1016(2) 0.5852(12) 0.039(2) Uani 1 1 d . . .
H7 H 0.1209 0.0910 0.4737 0.047 Uiso 1 1 calc R . .
C5 C 0.1776(5) 0.1496(3) 0.7500 0.024(2) Uani 1 2 d S . .
C2 C 0.4362(5) 0.2357(3) 0.7500 0.023(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0102(3) 0.0161(3) 0.0066(3) -0.0008(2) 0.0001(2) -0.00557(19)
In2 0.0204(4) 0.0070(4) 0.0065(4) 0.0000(3) 0.000 0.000
O4 0.056(4) 0.032(3) 0.034(3) -0.006(3) 0.000(3) -0.034(3)
O2 0.051(4) 0.024(3) 0.028(3) 0.007(2) 0.006(3) -0.022(3)
O1 0.013(2) 0.067(4) 0.019(3) -0.003(3) -0.008(2) 0.006(2)
O3 0.054(6) 0.037(4) 0.017(4) 0.000 0.000 -0.014(4)
O5 0.0204(4) 0.0070(4) 0.0065(4) 0.0000(3) 0.000 0.000
C1 0.017(5) 0.039(6) 0.008(5) 0.000 0.000 0.001(4)
C9 0.038(6) 0.018(5) 0.023(6) 0.000 0.000 -0.011(4)
C8 0.032(5) 0.015(4) 0.023(5) 0.000 0.000 -0.011(4)
C3 0.009(4) 0.096(7) 0.011(4) 0.000(4) -0.002(3) -0.004(4)
C6 0.072(6) 0.035(4) 0.014(4) 0.002(3) -0.003(4) -0.036(4)
C4 0.026(5) 0.037(6) 0.017(5) 0.000 0.000 -0.007(5)
C7 0.069(6) 0.029(4) 0.019(4) -0.001(3) 0.008(4) -0.033(4)
C5 0.029(5) 0.016(4) 0.027(6) 0.000 0.000 -0.009(4)
C2 0.014(4) 0.042(6) 0.013(5) 0.000 0.000 -0.006(4)

_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 O3 2.1086(11) 13_556 ?
In1 O3 2.1086(11) . ?
In1 O1 2.1570(11) . ?
In1 O1 2.1570(11) 13_556 ?
In1 O2 2.1669(12) 13_556 ?
In1 O2 2.1669(12) . ?
In2 O5 2.0501(11) 9_556 ?
In2 O5 2.0502(11) . ?
In2 O4 2.1569(11) 9_556 ?
In2 O4 2.1569(11) 3_556 ?
In2 O4 2.1570(11) . ?
In2 O4 2.1570(11) 11 ?
O4 C9 1.262(6) . ?
O2 C4 1.244(7) . ?
O1 C1 1.253(6) . ?
O3 In1 2.1086(11) 6_554 ?
O5 In2 2.0502(11) 2 ?
C1 O1 1.253(6) 10_557 ?
C1 C2 1.515(14) . ?
C9 O4 1.262(6) 10_557 ?
C9 C8 1.513(13) . ?
C8 C7 1.385(9) 10_557 ?
C8 C7 1.385(9) . ?
C3 C3 1.385(13) 11_655 ?
C3 C2 1.385(9) . ?
C3 H3 0.9300 . ?
C6 C5 1.369(9) . ?
C6 C7 1.398(10) . ?
C6 H6 0.9300 . ?
C4 O2 1.244(7) 10_557 ?
C4 C5 1.529(14) . ?
C7 H7 0.9300 . ?
C5 C6 1.369(9) 10_557 ?
C2 C3 1.385(9) 10_557 ?

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 In1 O3 179.998(1) 13_556 . ?
O3 In1 O1 91.8(2) 13_556 . ?
O3 In1 O1 88.2(2) . . ?
O3 In1 O1 88.2(2) 13_556 13_556 ?
O3 In1 O1 91.8(2) . 13_556 ?
O1 In1 O1 180.0(4) . 13_556 ?
O3 In1 O2 86.6(2) 13_556 13_556 ?
O3 In1 O2 93.4(2) . 13_556 ?
O1 In1 O2 90.3(2) . 13_556 ?
O1 In1 O2 89.7(2) 13_556 13_556 ?
O3 In1 O2 93.4(2) 13_556 . ?
O3 In1 O2 86.6(2) . . ?
O1 In1 O2 89.7(2) . . ?
O1 In1 O2 90.3(2) 13_556 . ?
O2 In1 O2 180.0 13_556 . ?
O5 In2 O5 180.0 9_556 . ?
O5 In2 O4 92.09(18) 9_556 9_556 ?
O5 In2 O4 87.90(18) . 9_556 ?
O5 In2 O4 92.09(18) 9_556 3_556 ?
O5 In2 O4 87.90(18) . 3_556 ?
O4 In2 O4 82.0(4) 9_556 3_556 ?
O5 In2 O4 87.90(18) 9_556 . ?
O5 In2 O4 92.10(18) . . ?
O4 In2 O4 180.0 9_556 . ?
O4 In2 O4 98.0(4) 3_556 . ?
O5 In2 O4 87.90(18) 9_556 11 ?
O5 In2 O4 92.10(18) . 11 ?
O4 In2 O4 98.0(4) 9_556 11 ?
O4 In2 O4 180.0 3_556 11 ?
O4 In2 O4 82.0(4) . 11 ?
C9 O4 In2 134.9(6) . . ?
C4 O2 In1 134.8(6) . . ?
C1 O1 In1 135.2(5) . . ?
In1 O3 In1 118.62(9) 6_554 . ?
In2 O5 In2 124.37(11) 2 . ?
O1 C1 O1 126.5(9) 10_557 . ?
O1 C1 C2 116.7(5) 10_557 . ?
O1 C1 C2 116.7(5) . . ?
O4 C9 O4 126.0(9) 10_557 . ?
O4 C9 C8 117.0(5) 10_557 . ?
O4 C9 C8 117.0(5) . . ?
C7 C8 C7 119.2(9) 10_557 . ?
C7 C8 C9 120.4(5) 10_557 . ?
C7 C8 C9 120.4(5) . . ?
C3 C3 C2 120.6(5) 11_655 . ?
C3 C3 H3 119.7 11_655 . ?
C2 C3 H3 119.7 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
O2 C4 O2 127.0(10) 10_557 . ?
O2 C4 C5 116.5(5) 10_557 . ?
O2 C4 C5 116.5(5) . . ?
C8 C7 C6 120.0(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C5 C6 119.9(9) 10_557 . ?
C6 C5 C4 120.0(5) 10_557 . ?
C6 C5 C4 120.0(5) . . ?
C3 C2 C3 118.8(9) . 10_557 ?
C3 C2 C1 120.5(5) . . ?
C3 C2 C1 120.5(5) 10_557 . ?

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
O5 In2 O4 C9 153.7(10) 9_556 . . . ?
O5 In2 O4 C9 -26.3(10) . . . . ?
O4 In2 O4 C9 101(3) 9_556 . . . ?
O4 In2 O4 C9 -114.5(11) 3_556 . . . ?
O4 In2 O4 C9 65.5(11) 11 . . . ?
O3 In1 O2 C4 -15.1(10) 13_556 . . . ?
O3 In1 O2 C4 164.9(10) . . . . ?
O1 In1 O2 C4 76.7(10) . . . . ?
O1 In1 O2 C4 -103.3(10) 13_556 . . . ?
O2 In1 O2 C4 72(5) 13_556 . . . ?
O3 In1 O1 C1 18.1(10) 13_556 . . . ?
O3 In1 O1 C1 -161.9(10) . . . . ?
O1 In1 O1 C1 -65(96) 13_556 . . . ?
O2 In1 O1 C1 104.8(10) 13_556 . . . ?
O2 In1 O1 C1 -75.2(10) . . . . ?
O3 In1 O3 In1 135.2(10) 13_556 . . 6_554 ?
O1 In1 O3 In1 -133.0(4) . . . 6_554 ?
O1 In1 O3 In1 47.0(4) 13_556 . . 6_554 ?
O2 In1 O3 In1 -42.8(5) 13_556 . . 6_554 ?
O2 In1 O3 In1 137.2(5) . . . 6_554 ?
O5 In2 O5 In2 180.000(6) 9_556 . . 2 ?
O4 In2 O5 In2 -138.95(19) 9_556 . . 2 ?
O4 In2 O5 In2 138.95(19) 3_556 . . 2 ?
O4 In2 O5 In2 41.05(19) . . . 2 ?
O4 In2 O5 In2 -41.05(19) 11 . . 2 ?
In1 O1 C1 O1 11(2) . . . 10_557 ?
In1 O1 C1 C2 -168.1(7) . . . . ?
In2 O4 C9 O4 16(2) . . . 10_557 ?
In2 O4 C9 C8 -163.8(7) . . . . ?
O4 C9 C8 C7 -0.6(17) 10_557 . . 10_557 ?
O4 C9 C8 C7 178.9(11) . . . 10_557 ?
O4 C9 C8 C7 -178.9(11) 10_557 . . . ?
O4 C9 C8 C7 0.6(17) . . . . ?
In1 O2 C4 O2 -14(2) . . . 10_557 ?
In1 O2 C4 C5 168.7(7) . . . . ?
C7 C8 C7 C6 -1(2) 10_557 . . . ?
C9 C8 C7 C6 177.6(10) . . . . ?
C5 C6 C7 C8 -0.3(17) . . . . ?
C7 C6 C5 C6 1(2) . . . 10_557 ?
C7 C6 C5 C4 -176.2(10) . . . . ?
O2 C4 C5 C6 2.4(16) 10_557 . . 10_557 ?
O2 C4 C5 C6 -179.8(11) . . . 10_557 ?
O2 C4 C5 C6 179.8(11) 10_557 . . . ?
O2 C4 C5 C6 -2.4(16) . . . . ?
C3 C3 C2 C3 1.7(15) 11_655 . . 10_557 ?
C3 C3 C2 C1 176.6(7) 11_655 . . . ?
O1 C1 C2 C3 -176.8(10) 10_557 . . . ?
O1 C1 C2 C3 2.1(17) . . . . ?
O1 C1 C2 C3 -2.1(17) 10_557 . . 10_557 ?
O1 C1 C2 C3 176.8(10) . . . 10_557 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.088
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.254
# SQUEEZE RESULTS (Version = 160617)
# 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 0.500 0.000 -0.163 1504 334 ' '
2 0.000 0.165 0.007 203 40 ' '
3 0.500 0.335 -0.058 201 39 ' '
4 0.000 0.500 -0.061 1504 334 ' '
5 0.500 0.665 0.007 203 40 ' '
6 0.000 0.835 -0.058 201 39 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_mil-250
_database_code_depnum_ccdc_archive 'CCDC 1811826'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 In3 O15'
_chemical_formula_weight         884.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.841(10)
_cell_length_b                   37.870(8)
_cell_length_c                   7.2460(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5993(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    3605
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.15

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.72
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12048
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         27.15
_reflns_number_total             3605
_reflns_number_gt                2875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0843P)²+163.7918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3605
_refine_ls_number_parameters     108
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.2029
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.2500 0.5000 0.0139(2) Uani 1 2 d SD . .
In2 In 0.0000 0.0000 0.5000 0.0142(2) Uani 1 4 d SD . .
O4 O 0.0649(3) 0.03879(14) 0.5959(8) 0.0514(18) Uani 1 1 d D . .
O2 O 0.2207(3) 0.19862(8) 0.5975(8) 0.0433(15) Uani 1 1 d D . .
O1 O 0.34142(11) 0.23882(18) 0.5963(7) 0.0406(14) Uani 1 1 d D . .
O3 O 0.2722(4) 0.22454(12) 0.2500 0.044(2) Uani 1 2 d SD . .
O5 O 0.0000 -0.02536(6) 0.7500 0.0142(2) Uani 1 4 d SD . .
C1 C 0.3671(5) 0.2379(3) 0.7500 0.028(2) Uani 1 2 d S . .
C9 C 0.0789(6) 0.0516(3) 0.7500 0.031(2) Uani 1 2 d S . .
C8 C 0.1150(5) 0.0858(3) 0.7500 0.031(2) Uani 1 2 d S . .
C3 C 0.4684(3) 0.2361(3) 0.5880(11) 0.052(3) Uani 1 1 d . . .
H3 H 0.4474 0.2365 0.4764 0.062 Uiso 1 1 calc R . .
C6 C 0.1624(5) 0.1335(2) 0.5877(11) 0.050(3) Uani 1 1 d . . .
H6 H 0.1730 0.1442 0.4765 0.060 Uiso 1 1 calc R . .
C4 C 0.2080(5) 0.1859(3) 0.7500 0.032(2) Uani 1 2 d S . .
C7 C 0.1316(5) 0.1016(2) 0.5862(12) 0.049(3) Uani 1 1 d . . .
H7 H 0.1221 0.0908 0.4745 0.058 Uiso 1 1 calc R . .
C5 C 0.1774(6) 0.1497(3) 0.7500 0.031(2) Uani 1 2 d S . .
C2 C 0.4363(5) 0.2355(3) 0.7500 0.032(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0135(3) 0.0212(3) 0.0068(3) 0.0000(2) -0.0005(2) -0.00705(19)
In2 0.0262(4) 0.0092(4) 0.0071(4) -0.0004(3) 0.000 0.000
O4 0.074(4) 0.041(3) 0.038(4) -0.008(3) 0.000(3) -0.044(3)
O2 0.062(4) 0.034(3) 0.034(3) 0.009(2) 0.003(3) -0.028(3)
O1 0.016(2) 0.086(4) 0.020(3) -0.003(3) -0.007(2) 0.008(3)
O3 0.072(6) 0.043(5) 0.017(4) 0.000 0.000 -0.014(5)
O5 0.0262(4) 0.0092(4) 0.0071(4) -0.0004(3) 0.000 0.000
C1 0.019(5) 0.055(7) 0.011(5) 0.000 0.000 0.000(4)
C9 0.049(6) 0.021(5) 0.021(5) 0.000 0.000 -0.016(5)
C8 0.047(6) 0.018(4) 0.027(6) 0.000 0.000 -0.017(4)
C3 0.012(4) 0.132(9) 0.011(4) -0.004(4) -0.002(3) -0.001(4)
C6 0.088(7) 0.046(5) 0.016(4) 0.005(3) -0.007(4) -0.045(5)
C4 0.038(6) 0.038(6) 0.019(5) 0.000 0.000 -0.016(5)
C7 0.084(7) 0.040(4) 0.022(4) -0.004(3) 0.008(4) -0.042(5)
C5 0.044(6) 0.020(5) 0.030(6) 0.000 0.000 -0.016(4)
C2 0.016(4) 0.062(7) 0.017(5) 0.000 0.000 -0.003(5)

_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 O3 2.1085(11) . ?
In1 O3 2.1085(11) 13_556 ?
In1 O1 2.1569(13) . ?
In1 O1 2.1569(13) 13_556 ?
In1 O2 2.1670(11) . ?
In1 O2 2.1670(11) 13_556 ?
In2 O5 2.0503(10) 9_556 ?
In2 O5 2.0503(10) . ?
In2 O4 2.1570(11) . ?
In2 O4 2.1570(11) 9_556 ?
In2 O4 2.1570(11) 3_556 ?
In2 O4 2.1570(11) 11 ?
O4 C9 1.256(6) . ?
O2 C4 1.237(7) . ?
O1 C1 1.248(6) . ?
O3 In1 2.1085(11) 6_554 ?
O5 In2 2.0503(10) 2 ?
C1 O1 1.248(6) 10_557 ?
C1 C2 1.513(14) . ?
C9 O4 1.255(6) 10_557 ?
C9 C8 1.514(13) . ?
C8 C7 1.378(9) 10_557 ?
C8 C7 1.378(9) . ?
C3 C2 1.368(9) . ?
C3 C3 1.380(14) 11_655 ?
C3 H3 0.9300 . ?
C6 C5 1.365(9) . ?
C6 C7 1.384(10) . ?
C6 H6 0.9300 . ?
C4 O2 1.237(7) 10_557 ?
C4 C5 1.525(14) . ?
C7 H7 0.9300 . ?
C5 C6 1.365(9) 10_557 ?
C2 C3 1.368(9) 10_557 ?

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 In1 O3 180.0(4) . 13_556 ?
O3 In1 O1 88.6(2) . . ?
O3 In1 O1 91.4(2) 13_556 . ?
O3 In1 O1 91.4(2) . 13_556 ?
O3 In1 O1 88.6(2) 13_556 13_556 ?
O1 In1 O1 180.0 . 13_556 ?
O3 In1 O2 86.4(2) . . ?
O3 In1 O2 93.6(2) 13_556 . ?
O1 In1 O2 89.5(3) . . ?
O1 In1 O2 90.5(3) 13_556 . ?
O3 In1 O2 93.6(2) . 13_556 ?
O3 In1 O2 86.4(2) 13_556 13_556 ?
O1 In1 O2 90.5(3) . 13_556 ?
O1 In1 O2 89.5(3) 13_556 13_556 ?
O2 In1 O2 180.0(3) . 13_556 ?
O5 In2 O5 180.00(10) 9_556 . ?
O5 In2 O4 88.02(18) 9_556 . ?
O5 In2 O4 91.98(18) . . ?
O5 In2 O4 91.98(18) 9_556 9_556 ?
O5 In2 O4 88.02(18) . 9_556 ?
O4 In2 O4 180.0 . 9_556 ?
O5 In2 O4 91.98(18) 9_556 3_556 ?
O5 In2 O4 88.02(18) . 3_556 ?
O4 In2 O4 97.8(4) . 3_556 ?
O4 In2 O4 82.2(4) 9_556 3_556 ?
O5 In2 O4 88.02(18) 9_556 11 ?
O5 In2 O4 91.98(18) . 11 ?
O4 In2 O4 82.2(4) . 11 ?
O4 In2 O4 97.8(4) 9_556 11 ?
O4 In2 O4 180.00(13) 3_556 11 ?
C9 O4 In2 135.2(6) . . ?
C4 O2 In1 135.0(6) . . ?
C1 O1 In1 135.3(5) . . ?
In1 O3 In1 118.44(9) . 6_554 ?
In2 O5 In2 124.15(11) 2 . ?
O1 C1 O1 126.4(9) 10_557 . ?
O1 C1 C2 116.8(5) 10_557 . ?
O1 C1 C2 116.8(5) . . ?
O4 C9 O4 125.6(9) 10_557 . ?
O4 C9 C8 117.2(4) 10_557 . ?
O4 C9 C8 117.2(4) . . ?
C7 C8 C7 119.0(9) 10_557 . ?
C7 C8 C9 120.5(5) 10_557 . ?
C7 C8 C9 120.5(5) . . ?
C2 C3 C3 120.9(5) . 11_655 ?
C2 C3 H3 119.6 . . ?
C3 C3 H3 119.6 11_655 . ?
C5 C6 C7 121.0(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
O2 C4 O2 126.6(10) 10_557 . ?
O2 C4 C5 116.6(5) 10_557 . ?
O2 C4 C5 116.6(5) . . ?
C8 C7 C6 120.0(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C5 C6 118.9(9) . 10_557 ?
C6 C5 C4 120.5(5) . . ?
C6 C5 C4 120.5(5) 10_557 . ?
C3 C2 C3 118.3(10) 10_557 . ?
C3 C2 C1 120.7(5) 10_557 . ?
C3 C2 C1 120.7(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
O5 In2 O4 C9 153.4(11) 9_556 . . . ?
O5 In2 O4 C9 -26.6(11) . . . . ?
O4 In2 O4 C9 -104.6(19) 9_556 . . . ?
O4 In2 O4 C9 -114.9(11) 3_556 . . . ?
O4 In2 O4 C9 65.1(11) 11 . . . ?
O3 In1 O2 C4 166.1(11) . . . . ?
O3 In1 O2 C4 -13.9(11) 13_556 . . . ?
O1 In1 O2 C4 77.5(10) . . . . ?
O1 In1 O2 C4 -102.5(10) 13_556 . . . ?
O2 In1 O2 C4 -22(12) 13_556 . . . ?
O3 In1 O1 C1 -161.7(11) . . . . ?
O3 In1 O1 C1 18.3(11) 13_556 . . . ?
O1 In1 O1 C1 -89(2) 13_556 . . . ?
O2 In1 O1 C1 -75.3(11) . . . . ?
O2 In1 O1 C1 104.7(11) 13_556 . . . ?
O3 In1 O3 In1 4(11) 13_556 . . 6_554 ?
O1 In1 O3 In1 -132.3(5) . . . 6_554 ?
O1 In1 O3 In1 47.7(5) 13_556 . . 6_554 ?
O2 In1 O3 In1 138.0(5) . . . 6_554 ?
O2 In1 O3 In1 -42.0(5) 13_556 . . 6_554 ?
O5 In2 O5 In2 0(82) 9_556 . . 2 ?
O4 In2 O5 In2 41.1(2) . . . 2 ?
O4 In2 O5 In2 -138.9(2) 9_556 . . 2 ?
O4 In2 O5 In2 138.9(2) 3_556 . . 2 ?
O4 In2 O5 In2 -41.1(2) 11 . . 2 ?
In1 O1 C1 O1 11(2) . . . 10_557 ?
In1 O1 C1 C2 -168.5(7) . . . . ?
In2 O4 C9 O4 16(2) . . . 10_557 ?
In2 O4 C9 C8 -163.1(8) . . . . ?
O4 C9 C8 C7 0.2(18) 10_557 . . 10_557 ?
O4 C9 C8 C7 179.4(11) . . . 10_557 ?
O4 C9 C8 C7 -179.4(11) 10_557 . . . ?
O4 C9 C8 C7 -0.2(18) . . . . ?
In1 O2 C4 O2 -16(2) . . . 10_557 ?
In1 O2 C4 C5 168.7(7) . . . . ?
C7 C8 C7 C6 -2(2) 10_557 . . . ?
C9 C8 C7 C6 177.3(11) . . . . ?
C5 C6 C7 C8 0.7(18) . . . . ?
C7 C6 C5 C6 1(2) . . . 10_557 ?
C7 C6 C5 C4 -176.5(11) . . . . ?
O2 C4 C5 C6 -179.4(11) 10_557 . . . ?
O2 C4 C5 C6 -3.2(18) . . . . ?
O2 C4 C5 C6 3.2(18) 10_557 . . 10_557 ?
O2 C4 C5 C6 179.4(11) . . . 10_557 ?
C3 C3 C2 C3 2.1(17) 11_655 . . 10_557 ?
C3 C3 C2 C1 176.0(8) 11_655 . . . ?
O1 C1 C2 C3 -3.0(18) 10_557 . . 10_557 ?
O1 C1 C2 C3 176.7(11) . . . 10_557 ?
O1 C1 C2 C3 -176.7(11) 10_557 . . . ?
O1 C1 C2 C3 3.0(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.15
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.318
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.240
# SQUEEZE RESULTS (Version =  50315)
# 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 0.500 0.000 -0.163 1494 307 ' '
2 0.000 0.166 0.005 199 37 ' '
3 0.500 0.334 -0.057 201 37 ' '
4 0.000 0.500 -0.062 1494 307 ' '
5 0.500 0.666 0.005 199 37 ' '
6 0.000 0.834 -0.057 201 37 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_mil-200
_database_code_depnum_ccdc_archive 'CCDC 1811828'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 In3 O15'
_chemical_formula_weight         884.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.860(4)
_cell_length_b                   37.890(13)
_cell_length_c                   7.2480(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6003(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3607
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.13

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12030
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.13
_reflns_number_total             3607
_reflns_number_gt                2913
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+218.7258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3607
_refine_ls_number_parameters     108
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.2500 0.5000 0.0119(2) Uani 1 2 d SD . .
In2 In 0.0000 0.0000 0.5000 0.0122(2) Uani 1 4 d SD . .
O4 O 0.0647(3) 0.03892(14) 0.5952(8) 0.0443(17) Uani 1 1 d D . .
O2 O 0.2207(3) 0.19853(8) 0.5959(8) 0.0387(15) Uani 1 1 d D . .
O1 O 0.34140(11) 0.23894(18) 0.5960(7) 0.0370(14) Uani 1 1 d D . .
O3 O 0.2724(4) 0.22463(12) 0.2500 0.039(2) Uani 1 2 d SD . .
O5 O 0.0000 -0.02531(6) 0.7500 0.0122(2) Uani 1 4 d SD . .
C1 C 0.3672(5) 0.2377(3) 0.7500 0.024(2) Uani 1 2 d S . .
C9 C 0.0790(6) 0.0517(3) 0.7500 0.028(2) Uani 1 2 d S . .
C8 C 0.1151(5) 0.0857(3) 0.7500 0.025(2) Uani 1 2 d S . .
C3 C 0.4685(3) 0.2363(3) 0.5862(11) 0.045(3) Uani 1 1 d . . .
H3 H 0.4474 0.2367 0.4748 0.054 Uiso 1 1 calc R . .
C6 C 0.1625(5) 0.1337(2) 0.5874(11) 0.045(3) Uani 1 1 d . . .
H6 H 0.1733 0.1443 0.4764 0.054 Uiso 1 1 calc R . .
C4 C 0.2083(5) 0.1858(3) 0.7500 0.028(2) Uani 1 2 d S . .
C7 C 0.1313(5) 0.1016(2) 0.5860(12) 0.044(2) Uani 1 1 d . . .
H7 H 0.1214 0.0909 0.4744 0.052 Uiso 1 1 calc R . .
C5 C 0.1775(5) 0.1496(3) 0.7500 0.027(2) Uani 1 2 d S . .
C2 C 0.4363(5) 0.2357(3) 0.7500 0.025(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0122(3) 0.0185(3) 0.0050(3) -0.0004(2) 0.0000(2) -0.00613(19)
In2 0.0234(4) 0.0083(4) 0.0050(4) -0.0003(3) 0.000 0.000
O4 0.063(4) 0.037(3) 0.033(3) -0.008(3) 0.000(3) -0.037(3)
O2 0.058(4) 0.030(3) 0.028(3) 0.006(2) 0.007(3) -0.025(3)
O1 0.014(2) 0.078(4) 0.019(3) -0.003(3) -0.007(2) 0.006(3)
O3 0.061(6) 0.040(5) 0.015(4) 0.000 0.000 -0.011(4)
O5 0.0234(4) 0.0083(4) 0.0050(4) -0.0003(3) 0.000 0.000
C1 0.020(5) 0.045(6) 0.007(4) 0.000 0.000 0.002(4)
C9 0.043(6) 0.019(5) 0.021(5) 0.000 0.000 -0.014(4)
C8 0.039(6) 0.018(4) 0.019(5) 0.000 0.000 -0.015(4)
C3 0.013(4) 0.114(8) 0.008(4) -0.003(4) -0.001(3) -0.004(4)
C6 0.081(7) 0.041(5) 0.011(4) 0.002(3) -0.004(4) -0.040(5)
C4 0.032(6) 0.038(6) 0.014(5) 0.000 0.000 -0.012(5)
C7 0.077(7) 0.035(4) 0.018(4) -0.002(3) 0.009(4) -0.037(4)
C5 0.039(6) 0.017(5) 0.024(5) 0.000 0.000 -0.013(4)
C2 0.014(4) 0.050(7) 0.012(5) 0.000 0.000 -0.005(4)

_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 O3 2.1086(11) 13_556 ?
In1 O3 2.1086(11) . ?
In1 O1 2.1569(11) 13_556 ?
In1 O1 2.1570(11) . ?
In1 O2 2.1669(12) 13_556 ?
In1 O2 2.1669(12) . ?
In2 O5 2.0502(11) . ?
In2 O5 2.0503(11) 9_556 ?
In2 O4 2.1570(11) 11 ?
In2 O4 2.1570(11) . ?
In2 O4 2.1571(11) 9_556 ?
In2 O4 2.1571(11) 3_556 ?
O4 C9 1.261(6) . ?
O2 C4 1.247(7) . ?
O1 C1 1.251(6) . ?
O3 In1 2.1087(11) 6_554 ?
O5 In2 2.0502(11) 2 ?
C1 O1 1.251(6) 10_557 ?
C1 C2 1.512(14) . ?
C9 O4 1.261(6) 10_557 ?
C9 C8 1.513(13) . ?
C8 C7 1.379(9) . ?
C8 C7 1.379(9) 10_557 ?
C3 C3 1.378(14) 11_655 ?
C3 C2 1.380(9) . ?
C3 H3 0.9300 . ?
C6 C5 1.364(9) . ?
C6 C7 1.393(10) . ?
C6 H6 0.9300 . ?
C4 O2 1.247(7) 10_557 ?
C4 C5 1.527(14) . ?
C7 H7 0.9300 . ?
C5 C6 1.364(9) 10_557 ?
C2 C3 1.380(9) 10_557 ?

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 In1 O3 180.0(2) 13_556 . ?
O3 In1 O1 88.5(2) 13_556 13_556 ?
O3 In1 O1 91.5(2) . 13_556 ?
O3 In1 O1 91.5(2) 13_556 . ?
O3 In1 O1 88.5(2) . . ?
O1 In1 O1 180.00(5) 13_556 . ?
O3 In1 O2 86.2(2) 13_556 13_556 ?
O3 In1 O2 93.8(2) . 13_556 ?
O1 In1 O2 89.7(3) 13_556 13_556 ?
O1 In1 O2 90.3(3) . 13_556 ?
O3 In1 O2 93.8(2) 13_556 . ?
O3 In1 O2 86.2(2) . . ?
O1 In1 O2 90.3(3) 13_556 . ?
O1 In1 O2 89.7(3) . . ?
O2 In1 O2 180.00(7) 13_556 . ?
O5 In2 O5 179.996(1) . 9_556 ?
O5 In2 O4 92.13(18) . 11 ?
O5 In2 O4 87.87(18) 9_556 11 ?
O5 In2 O4 92.12(18) . . ?
O5 In2 O4 87.87(18) 9_556 . ?
O4 In2 O4 82.0(4) 11 . ?
O5 In2 O4 87.87(18) . 9_556 ?
O5 In2 O4 92.13(18) 9_556 9_556 ?
O4 In2 O4 98.0(4) 11 9_556 ?
O4 In2 O4 180.0 . 9_556 ?
O5 In2 O4 87.87(18) . 3_556 ?
O5 In2 O4 92.13(18) 9_556 3_556 ?
O4 In2 O4 180.0 11 3_556 ?
O4 In2 O4 98.0(4) . 3_556 ?
O4 In2 O4 82.0(4) 9_556 3_556 ?
C9 O4 In2 135.2(6) . . ?
C4 O2 In1 134.4(6) . . ?
C1 O1 In1 135.4(5) . . ?
In1 O3 In1 118.48(9) . 6_554 ?
In2 O5 In2 124.21(11) . 2 ?
O1 C1 O1 126.3(9) 10_557 . ?
O1 C1 C2 116.9(5) 10_557 . ?
O1 C1 C2 116.9(5) . . ?
O4 C9 O4 125.7(9) . 10_557 ?
O4 C9 C8 117.2(5) . . ?
O4 C9 C8 117.2(5) 10_557 . ?
C7 C8 C7 119.1(9) . 10_557 ?
C7 C8 C9 120.4(5) . . ?
C7 C8 C9 120.4(5) 10_557 . ?
C3 C3 C2 120.7(5) 11_655 . ?
C3 C3 H3 119.7 11_655 . ?
C2 C3 H3 119.7 . . ?
C5 C6 C7 120.6(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
O2 C4 O2 127.2(10) 10_557 . ?
O2 C4 C5 116.3(5) 10_557 . ?
O2 C4 C5 116.3(5) . . ?
C8 C7 C6 120.0(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C5 C6 119.5(9) . 10_557 ?
C6 C5 C4 120.2(5) . . ?
C6 C5 C4 120.2(5) 10_557 . ?
C3 C2 C3 118.6(9) 10_557 . ?
C3 C2 C1 120.6(5) 10_557 . ?
C3 C2 C1 120.6(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
O5 In2 O4 C9 -26.0(11) . . . . ?
O5 In2 O4 C9 154.0(11) 9_556 . . . ?
O4 In2 O4 C9 65.8(11) 11 . . . ?
O4 In2 O4 C9 -68(2) 9_556 . . . ?
O4 In2 O4 C9 -114.2(11) 3_556 . . . ?
O3 In1 O2 C4 -14.3(10) 13_556 . . . ?
O3 In1 O2 C4 165.7(10) . . . . ?
O1 In1 O2 C4 -102.8(10) 13_556 . . . ?
O1 In1 O2 C4 77.2(10) . . . . ?
O2 In1 O2 C4 -112(9) 13_556 . . . ?
O3 In1 O1 C1 18.9(10) 13_556 . . . ?
O3 In1 O1 C1 -161.1(10) . . . . ?
O1 In1 O1 C1 -122(4) 13_556 . . . ?
O2 In1 O1 C1 105.1(10) 13_556 . . . ?
O2 In1 O1 C1 -74.9(10) . . . . ?
O3 In1 O3 In1 -179(21) 13_556 . . 6_554 ?
O1 In1 O3 In1 47.5(5) 13_556 . . 6_554 ?
O1 In1 O3 In1 -132.5(5) . . . 6_554 ?
O2 In1 O3 In1 -42.3(5) 13_556 . . 6_554 ?
O2 In1 O3 In1 137.7(5) . . . 6_554 ?
O5 In2 O5 In2 0(82) 9_556 . . 2 ?
O4 In2 O5 In2 -41.03(19) 11 . . 2 ?
O4 In2 O5 In2 41.03(19) . . . 2 ?
O4 In2 O5 In2 -138.98(19) 9_556 . . 2 ?
O4 In2 O5 In2 138.98(19) 3_556 . . 2 ?
In1 O1 C1 O1 10(2) . . . 10_557 ?
In1 O1 C1 C2 -168.3(7) . . . . ?
In2 O4 C9 O4 15(2) . . . 10_557 ?
In2 O4 C9 C8 -163.6(7) . . . . ?
O4 C9 C8 C7 0.0(17) . . . . ?
O4 C9 C8 C7 -178.7(11) 10_557 . . . ?
O4 C9 C8 C7 178.7(11) . . . 10_557 ?
O4 C9 C8 C7 0.0(17) 10_557 . . 10_557 ?
In1 O2 C4 O2 -15(2) . . . 10_557 ?
In1 O2 C4 C5 168.6(7) . . . . ?
C7 C8 C7 C6 -1(2) 10_557 . . . ?
C9 C8 C7 C6 177.5(11) . . . . ?
C5 C6 C7 C8 0.1(18) . . . . ?
C7 C6 C5 C6 1(2) . . . 10_557 ?
C7 C6 C5 C4 -176.3(11) . . . . ?
O2 C4 C5 C6 -179.7(11) 10_557 . . . ?
O2 C4 C5 C6 -2.9(17) . . . . ?
O2 C4 C5 C6 2.9(17) 10_557 . . 10_557 ?
O2 C4 C5 C6 179.7(11) . . . 10_557 ?
C3 C3 C2 C3 2.1(16) 11_655 . . 10_557 ?
C3 C3 C2 C1 176.6(8) 11_655 . . . ?
O1 C1 C2 C3 -1.9(18) 10_557 . . 10_557 ?
O1 C1 C2 C3 176.3(11) . . . 10_557 ?
O1 C1 C2 C3 -176.3(11) 10_557 . . . ?
O1 C1 C2 C3 1.9(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.13
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.257
_refine_diff_density_min         -2.291
_refine_diff_density_rms         0.249
# SQUEEZE RESULTS (Version =  50315)
# 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 0.500 0.000 -0.163 1495 322 ' '
2 0.000 0.165 0.007 195 38 ' '
3 0.500 0.335 -0.059 197 38 ' '
4 0.000 0.500 -0.061 1495 322 ' '
5 0.500 0.665 0.007 195 38 ' '
6 0.000 0.835 -0.059 197 38 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_mil-175_sqd
_database_code_depnum_ccdc_archive 'CCDC 1811829'
_audit_update_record             
;
2017-12-17 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 In3 O15'
_chemical_formula_weight         884.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmcm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.872(10)
_cell_length_b                   37.897(8)
_cell_length_c                   7.2500(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6009(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    3607
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.12

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.72
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12025
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.12
_reflns_number_total             3608
_reflns_number_gt                2919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0748P)²+237.5385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3608
_refine_ls_number_parameters     108
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.2500 0.5000 0.0113(2) Uani 1 2 d SD . .
In2 In 0.0000 0.0000 0.5000 0.0117(2) Uani 1 4 d SD . .
O4 O 0.0646(3) 0.03896(14) 0.5951(8) 0.0422(16) Uani 1 1 d D . .
O2 O 0.2207(3) 0.19858(8) 0.5963(8) 0.0366(14) Uani 1 1 d D . .
O1 O 0.34137(11) 0.23891(17) 0.5958(7) 0.0344(14) Uani 1 1 d D . .
O3 O 0.2725(4) 0.22471(12) 0.2500 0.038(2) Uani 1 2 d SD . .
O5 O 0.0000 -0.02528(6) 0.7500 0.0117(2) Uani 1 4 d SD . .
C1 C 0.3671(5) 0.2379(3) 0.7500 0.022(2) Uani 1 2 d S . .
C9 C 0.0789(6) 0.0516(3) 0.7500 0.027(2) Uani 1 2 d S . .
C8 C 0.1151(5) 0.0857(3) 0.7500 0.024(2) Uani 1 2 d S . .
C3 C 0.4684(3) 0.2363(3) 0.5857(11) 0.042(2) Uani 1 1 d . . .
H3 H 0.4473 0.2366 0.4744 0.050 Uiso 1 1 calc R . .
C6 C 0.1625(5) 0.1337(2) 0.5869(11) 0.042(2) Uani 1 1 d . . .
H6 H 0.1734 0.1443 0.4759 0.051 Uiso 1 1 calc R . .
C4 C 0.2083(5) 0.1857(3) 0.7500 0.027(2) Uani 1 2 d S . .
C7 C 0.1313(5) 0.1016(2) 0.5852(12) 0.041(2) Uani 1 1 d . . .
H7 H 0.1214 0.0909 0.4736 0.050 Uiso 1 1 calc R . .
C5 C 0.1775(5) 0.1497(3) 0.7500 0.025(2) Uani 1 2 d S . .
C2 C 0.4364(5) 0.2358(3) 0.7500 0.024(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0106(3) 0.0170(3) 0.0064(3) -0.0005(2) 0.0000(2) -0.00594(19)
In2 0.0215(4) 0.0071(4) 0.0064(4) -0.0002(3) 0.000 0.000
O4 0.059(4) 0.035(3) 0.033(3) -0.006(3) -0.001(3) -0.036(3)
O2 0.055(4) 0.027(3) 0.028(3) 0.007(2) 0.006(3) -0.025(3)
O1 0.012(2) 0.073(4) 0.018(3) -0.004(3) -0.007(2) 0.007(2)
O3 0.058(6) 0.038(5) 0.019(4) 0.000 0.000 -0.012(4)
O5 0.0215(4) 0.0071(4) 0.0064(4) -0.0002(3) 0.000 0.000
C1 0.017(5) 0.041(6) 0.009(5) 0.000 0.000 0.001(4)
C9 0.039(6) 0.019(5) 0.024(6) 0.000 0.000 -0.014(4)
C8 0.036(6) 0.016(4) 0.019(5) 0.000 0.000 -0.013(4)
C3 0.012(4) 0.104(8) 0.009(4) -0.005(4) -0.001(3) -0.003(4)
C6 0.076(7) 0.038(4) 0.014(4) 0.003(3) -0.005(4) -0.038(5)
C4 0.029(6) 0.035(6) 0.018(5) 0.000 0.000 -0.009(5)
C7 0.072(6) 0.033(4) 0.019(4) 0.000(3) 0.007(4) -0.035(4)
C5 0.033(6) 0.016(4) 0.027(6) 0.000 0.000 -0.011(4)
C2 0.014(4) 0.047(6) 0.011(5) 0.000 0.000 -0.006(4)

_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 O3 2.1086(11) 13_556 ?
In1 O3 2.1086(11) . ?
In1 O1 2.1570(13) 13_556 ?
In1 O1 2.1570(13) . ?
In1 O2 2.1669(11) 13_556 ?
In1 O2 2.1670(11) . ?
In2 O5 2.0502(11) 9_556 ?
In2 O5 2.0502(11) . ?
In2 O4 2.1570(11) . ?
In2 O4 2.1570(11) 9_556 ?
In2 O4 2.1570(11) 3_556 ?
In2 O4 2.1570(11) 11 ?
O4 C9 1.261(6) . ?
O2 C4 1.246(7) . ?
O1 C1 1.252(6) . ?
O3 In1 2.1087(11) 6_554 ?
O5 In2 2.0503(11) 2 ?
C1 O1 1.252(6) 10_557 ?
C1 C2 1.518(14) . ?
C9 O4 1.261(6) 10_557 ?
C9 C8 1.516(13) . ?
C8 C7 1.384(9) 10_557 ?
C8 C7 1.384(9) . ?
C3 C2 1.382(9) . ?
C3 C3 1.383(14) 11_655 ?
C3 H3 0.9300 . ?
C6 C5 1.369(9) . ?
C6 C7 1.393(10) . ?
C6 H6 0.9300 . ?
C4 O2 1.246(7) 10_557 ?
C4 C5 1.522(14) . ?
C7 H7 0.9300 . ?
C5 C6 1.369(9) 10_557 ?
C2 C3 1.382(9) 10_557 ?

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 In1 O3 180.0(2) 13_556 . ?
O3 In1 O1 88.4(2) 13_556 13_556 ?
O3 In1 O1 91.6(2) . 13_556 ?
O3 In1 O1 91.6(2) 13_556 . ?
O3 In1 O1 88.4(2) . . ?
O1 In1 O1 180.0(3) 13_556 . ?
O3 In1 O2 86.4(2) 13_556 13_556 ?
O3 In1 O2 93.6(2) . 13_556 ?
O1 In1 O2 89.7(2) 13_556 13_556 ?
O1 In1 O2 90.3(2) . 13_556 ?
O3 In1 O2 93.6(2) 13_556 . ?
O3 In1 O2 86.4(2) . . ?
O1 In1 O2 90.3(2) 13_556 . ?
O1 In1 O2 89.7(2) . . ?
O2 In1 O2 180.0 13_556 . ?
O5 In2 O5 180.00(10) 9_556 . ?
O5 In2 O4 87.85(18) 9_556 . ?
O5 In2 O4 92.15(18) . . ?
O5 In2 O4 92.15(18) 9_556 9_556 ?
O5 In2 O4 87.85(18) . 9_556 ?
O4 In2 O4 180.0 . 9_556 ?
O5 In2 O4 92.15(18) 9_556 3_556 ?
O5 In2 O4 87.85(18) . 3_556 ?
O4 In2 O4 98.1(4) . 3_556 ?
O4 In2 O4 81.9(4) 9_556 3_556 ?
O5 In2 O4 87.85(18) 9_556 11 ?
O5 In2 O4 92.15(18) . 11 ?
O4 In2 O4 81.9(4) . 11 ?
O4 In2 O4 98.1(4) 9_556 11 ?
O4 In2 O4 180.00(13) 3_556 11 ?
C9 O4 In2 135.0(6) . . ?
C4 O2 In1 134.8(6) . . ?
C1 O1 In1 135.2(5) . . ?
In1 O3 In1 118.53(9) . 6_554 ?
In2 O5 In2 124.27(11) . 2 ?
O1 C1 O1 126.5(9) 10_557 . ?
O1 C1 C2 116.7(5) 10_557 . ?
O1 C1 C2 116.7(5) . . ?
O4 C9 O4 126.0(9) . 10_557 ?
O4 C9 C8 117.0(5) . . ?
O4 C9 C8 117.0(5) 10_557 . ?
C7 C8 C7 119.4(9) 10_557 . ?
C7 C8 C9 120.3(5) 10_557 . ?
C7 C8 C9 120.3(5) . . ?
C2 C3 C3 120.5(5) . 11_655 ?
C2 C3 H3 119.8 . . ?
C3 C3 H3 119.8 11_655 . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
O2 C4 O2 126.8(10) . 10_557 ?
O2 C4 C5 116.6(5) . . ?
O2 C4 C5 116.6(5) 10_557 . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C6 C5 C6 119.5(9) 10_557 . ?
C6 C5 C4 120.2(5) 10_557 . ?
C6 C5 C4 120.2(5) . . ?
C3 C2 C3 119.1(10) . 10_557 ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C1 120.4(5) 10_557 . ?

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
O5 In2 O4 C9 154.3(10) 9_556 . . . ?
O5 In2 O4 C9 -25.7(10) . . . . ?
O4 In2 O4 C9 82(3) 9_556 . . . ?
O4 In2 O4 C9 -113.9(11) 3_556 . . . ?
O4 In2 O4 C9 66.1(11) 11 . . . ?
O3 In1 O2 C4 -14.5(10) 13_556 . . . ?
O3 In1 O2 C4 165.5(10) . . . . ?
O1 In1 O2 C4 -102.9(10) 13_556 . . . ?
O1 In1 O2 C4 77.1(10) . . . . ?
O2 In1 O2 C4 -179(15) 13_556 . . . ?
O3 In1 O1 C1 18.3(10) 13_556 . . . ?
O3 In1 O1 C1 -161.7(10) . . . . ?
O1 In1 O1 C1 -142(9) 13_556 . . . ?
O2 In1 O1 C1 104.7(10) 13_556 . . . ?
O2 In1 O1 C1 -75.3(10) . . . . ?
O3 In1 O3 In1 -123(78) 13_556 . . 6_554 ?
O1 In1 O3 In1 47.3(5) 13_556 . . 6_554 ?
O1 In1 O3 In1 -132.7(5) . . . 6_554 ?
O2 In1 O3 In1 -42.5(5) 13_556 . . 6_554 ?
O2 In1 O3 In1 137.5(5) . . . 6_554 ?
O5 In2 O5 In2 0(82) 9_556 . . 2 ?
O4 In2 O5 In2 40.97(19) . . . 2 ?
O4 In2 O5 In2 -139.03(19) 9_556 . . 2 ?
O4 In2 O5 In2 139.03(19) 3_556 . . 2 ?
O4 In2 O5 In2 -40.97(19) 11 . . 2 ?
In1 O1 C1 O1 11(2) . . . 10_557 ?
In1 O1 C1 C2 -168.2(7) . . . . ?
In2 O4 C9 O4 14(2) . . . 10_557 ?
In2 O4 C9 C8 -163.8(7) . . . . ?
O4 C9 C8 C7 178.6(11) . . . 10_557 ?
O4 C9 C8 C7 0.2(17) 10_557 . . 10_557 ?
O4 C9 C8 C7 -0.2(17) . . . . ?
O4 C9 C8 C7 -178.6(11) 10_557 . . . ?
In1 O2 C4 O2 -15(2) . . . 10_557 ?
In1 O2 C4 C5 168.5(7) . . . . ?
C7 C8 C7 C6 -1(2) 10_557 . . . ?
C9 C8 C7 C6 177.5(10) . . . . ?
C5 C6 C7 C8 0.0(17) . . . . ?
C7 C6 C5 C6 1(2) . . . 10_557 ?
C7 C6 C5 C4 -176.5(10) . . . . ?
O2 C4 C5 C6 179.7(11) . . . 10_557 ?
O2 C4 C5 C6 2.5(17) 10_557 . . 10_557 ?
O2 C4 C5 C6 -2.5(17) . . . . ?
O2 C4 C5 C6 -179.7(11) 10_557 . . . ?
C3 C3 C2 C3 1.7(16) 11_655 . . 10_557 ?
C3 C3 C2 C1 176.6(7) 11_655 . . . ?
O1 C1 C2 C3 -176.9(10) 10_557 . . . ?
O1 C1 C2 C3 2.1(17) . . . . ?
O1 C1 C2 C3 -2.1(17) 10_557 . . 10_557 ?
O1 C1 C2 C3 176.9(10) . . . 10_557 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.12
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.143
_refine_diff_density_min         -2.163
_refine_diff_density_rms         0.251
# SQUEEZE RESULTS (Version =  50315)
# 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 0.500 0.000 -0.163 1494 325 ' '
2 0.000 0.165 0.008 195 38 ' '
3 0.500 0.335 -0.059 197 38 ' '
4 0.000 0.500 -0.061 1494 325 ' '
5 0.500 0.665 0.008 195 38 ' '
6 0.000 0.835 -0.058 197 38 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
