# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_InOF-1A
_database_code_depnum_ccdc_archive 'CCDC 1477458'
_audit_update_record             
;
2016-05-01 deposited with the CCDC.
2016-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        InOF-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H4 In O5'
_chemical_formula_sum            'C8 H4 In O5'
_chemical_formula_weight         294.93

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.4625(7)
_cell_length_b                   15.4625(7)
_cell_length_c                   12.3370(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2949.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4692
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.26

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.597
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7409
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         26.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1517
_reflns_number_gt                1420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.10(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1517
_refine_ls_number_parameters     74
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.68709(2) 0.68709(2) 0.5000 0.01259(11) Uani 1 2 d DS T P . .
O1 O 0.6175(2) 0.6114(2) 0.38533(17) 0.0207(6) Uani 1 1 d . . . . .
O2 O 0.70891(16) 0.59401(18) 0.2432(2) 0.0237(6) Uani 1 1 d . . . . .
O3 O 0.7546(3) 0.7594(17) 0.6176(14) 0.021(4) Uani 0.5 1 d D U P A -1
H3 H 0.8058(18) 0.774(4) 0.606(3) 0.025 Uiso 0.5 1 d D U P B -1
C1 C 0.5000 0.5000 0.0613(4) 0.0293(13) Uani 1 2 d S T P . .
C2 C 0.5682(3) 0.5369(3) 0.1177(3) 0.0289(13) Uani 1 1 d . . . . .
H2 H 0.6157 0.5607 0.0790 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5676(3) 0.5394(3) 0.2318(3) 0.0291(12) Uani 1 1 d . . . . .
C4 C 0.5000 0.5000 0.2873(4) 0.0282(13) Uani 1 2 d S T P . .
H4 H 0.5000 0.5000 0.3643 0.034 Uiso 1 2 calc R U P . .
C5 C 0.6378(3) 0.5841(3) 0.2915(3) 0.0231(10) 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 O3 2.108(8) . ?
In1 O1 2.128(2) 15_445 ?
In1 O1 2.128(2) . ?
In1 O2 2.160(2) 5_655 ?
In1 O2 2.160(2) 12_464 ?
O1 C5 1.271(4) . ?
O2 C5 1.260(5) . ?
O2 In1 2.160(2) 11_644 ?
O3 In1 2.107(8) 12_464 ?
O3 H3 0.838(7) . ?
C1 C2 1.386(5) . ?
C1 C2 1.386(5) 10_554 ?
C1 C1 1.513(10) 15_444 ?
C2 C3 1.408(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(5) . ?
C3 C5 1.482(5) . ?
C4 C3 1.391(5) 10_554 ?
C4 H4 0.9500 . ?

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 O1 94.8(7) . 15_445 ?
O3 In1 O1 178.1(8) . . ?
O1 In1 O1 83.44(12) 15_445 . ?
O3 In1 O2 87.6(5) . 5_655 ?
O1 In1 O2 92.70(13) 15_445 5_655 ?
O1 In1 O2 92.04(13) . 5_655 ?
O3 In1 O2 87.8(6) . 12_464 ?
O1 In1 O2 92.04(13) 15_445 12_464 ?
O1 In1 O2 92.70(13) . 12_464 ?
O2 In1 O2 173.66(15) 5_655 12_464 ?
C5 O1 In1 131.5(3) . . ?
C5 O2 In1 135.5(3) . 11_644 ?
In1 O3 In1 119.8(3) 12_464 . ?
In1 O3 H3 119.7(12) 12_464 . ?
In1 O3 H3 119.5(11) . . ?
C2 C1 C2 119.8(5) . 10_554 ?
C2 C1 C1 120.1(2) . 15_444 ?
C2 C1 C1 120.1(2) 10_554 15_444 ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 C5 120.6(3) . . ?
C2 C3 C5 120.4(4) . . ?
C3 C4 C3 121.0(5) . 10_554 ?
C3 C4 H4 119.5 . . ?
C3 C4 H4 119.5 10_554 . ?
O2 C5 O1 127.3(4) . . ?
O2 C5 C3 117.4(3) . . ?
O1 C5 C3 115.3(4) . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.068

# SQUEEZE RESULTS (Version = 150216)
# 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 0.250 0.750 -0.017 752 37 ' '
2 0.750 0.250 -0.016 752 37 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_exptl_crystal_recrystallization_method 'From synthesis'
####################################################################### 
# 
# 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_InOF-1B
_database_code_depnum_ccdc_archive 'CCDC 1477459'
_audit_update_record             
;
2016-05-01 deposited with the CCDC.
2016-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        InOF-1.Ethanol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H4 In O5, C2 H6 O'
_chemical_formula_sum            'C10 H10 In O6'
_chemical_formula_weight         341.00

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_H-M_alt        'I 41 2 2'
_space_group_name_Hall           'I 4bw 2bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   15.483(2)
_cell_length_b                   15.483(2)
_cell_length_c                   12.308(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2950.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9465
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.612
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            22300
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         27.860
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1769
_reflns_number_gt                1730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+3.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic-phasing
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.15(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1769
_refine_ls_number_parameters     130
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.31142(2) 0.68858(2) 0.5000 0.00850(12) Uani 1 2 d DS T P . .
O1 O 0.3829(2) 0.6137(2) 0.3851(2) 0.0160(5) Uani 1 1 d . . . . .
O2 O 0.29072(17) 0.59251(18) 0.2458(2) 0.0189(5) Uani 1 1 d . . . . .
O3 O 0.2344(4) 0.7548(4) 0.3873(5) 0.0137(18) Uani 0.5 1 d D . P A -1
H3 H 0.2221(19) 0.8069(8) 0.3967(16) 0.016 Uiso 0.5 1 d D U P B -1
C1 C 0.5000 0.5000 0.0602(4) 0.0191(10) Uani 1 2 d S T P . .
C2 C 0.4319(3) 0.5372(2) 0.1188(3) 0.0182(8) Uani 1 1 d . . . . .
H2 H 0.3844 0.5614 0.0805 0.022 Uiso 1 1 calc DR U . . .
C3 C 0.4323(3) 0.5396(2) 0.2328(3) 0.0167(8) Uani 1 1 d . . . . .
C4 C 0.5000 0.5000 0.2886(4) 0.0158(9) Uani 1 2 d S T P . .
H4 H 0.5000 0.5000 0.3658 0.019 Uiso 1 2 calc R U P . .
C5 C 0.3625(3) 0.5849(3) 0.2918(3) 0.0137(7) Uani 1 1 d . . . . .
O4 O 0.244(2) 0.942(2) 0.408(3) 0.055(7) Uani 0.146(11) 1 d D U P C -1
H4A H 0.2037 0.9256 0.4494 0.082 Uiso 0.146(11) 1 calc R U P C -1
C6 C 0.247(2) 1.037(2) 0.409(5) 0.064(6) Uani 0.146(11) 1 d D U P C -1
H6A H 0.2758 1.0576 0.3424 0.077 Uiso 0.146(11) 1 calc R U P C -1
H6B H 0.2807 1.0567 0.4726 0.077 Uiso 0.146(11) 1 calc R U P C -1
C7 C 0.154(3) 1.073(3) 0.415(6) 0.080(10) Uani 0.146(11) 1 d D U P C -1
H7A H 0.1557 1.1361 0.4157 0.120 Uiso 0.146(11) 1 calc R U P C -1
H7B H 0.1208 1.0532 0.3518 0.120 Uiso 0.146(11) 1 calc R U P C -1
H7C H 0.1257 1.0522 0.4816 0.120 Uiso 0.146(11) 1 calc R U P C -1
O4A O 0.2478(7) 0.9216(9) 0.4568(13) 0.048(3) Uani 0.354(11) 1 d D U P C -2
H4A1 H 0.1978 0.9057 0.4399 0.072 Uiso 0.354(11) 1 calc R U P C -2
C6A C 0.2534(17) 1.0141(10) 0.4500(16) 0.064(5) Uani 0.354(11) 1 d D U P C -2
H6A1 H 0.2028 1.0361 0.4093 0.077 Uiso 0.354(11) 1 calc R U P C -2
H6A2 H 0.3059 1.0299 0.4086 0.077 Uiso 0.354(11) 1 calc R U P C -2
C7A C 0.257(2) 1.0583(16) 0.562(2) 0.102(8) Uani 0.354(11) 1 d D U P C -2
H7A1 H 0.2603 1.1210 0.5524 0.152 Uiso 0.354(11) 1 calc R U P C -2
H7A2 H 0.2040 1.0441 0.6028 0.152 Uiso 0.354(11) 1 calc R U P C -2
H7A3 H 0.3072 1.0379 0.6022 0.152 Uiso 0.354(11) 1 calc R U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O3 2.097(6) . ?
In1 O1 2.137(2) 8_666 ?
In1 O1 2.137(2) . ?
In1 O2 2.172(3) 5 ?
In1 O2 2.172(3) 3_655 ?
O1 C5 1.271(5) . ?
O2 C5 1.254(5) . ?
O2 In1 2.172(3) 5 ?
O3 In1 2.099(7) 5 ?
O3 H3 0.838(7) . ?
C1 C2 1.401(4) . ?
C1 C2 1.401(4) 10_554 ?
C1 C1 1.483(9) 15_444 ?
C2 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(4) . ?
C3 C5 1.479(5) . ?
C4 C3 1.395(4) 10_554 ?
C4 H4 0.9500 . ?
O4 C6 1.458(12) . ?
O4 H4A 0.8400 . ?
C6 C7 1.551(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O4A C6A 1.437(11) . ?
O4A H4A1 0.8400 . ?
C6A C7A 1.540(12) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 In1 O1 177.8(2) . 8_666 ?
O3 In1 O1 96.98(16) . . ?
O1 In1 O1 82.92(13) 8_666 . ?
O3 In1 O2 86.34(19) . 5 ?
O1 In1 O2 91.42(12) 8_666 5 ?
O1 In1 O2 91.21(13) . 5 ?
O3 In1 O2 91.03(19) . 3_655 ?
O1 In1 O2 91.21(13) 8_666 3_655 ?
O1 In1 O2 91.42(12) . 3_655 ?
O2 In1 O2 176.49(15) 5 3_655 ?
C5 O1 In1 131.3(3) . . ?
C5 O2 In1 134.4(3) . 5 ?
In1 O3 In1 119.1(2) . 5 ?
In1 O3 H3 120.6(9) . . ?
In1 O3 H3 120.4(9) 5 . ?
C2 C1 C2 118.1(5) . 10_554 ?
C2 C1 C1 121.0(2) . 15_444 ?
C2 C1 C1 121.0(2) 10_554 15_444 ?
C1 C2 C3 121.5(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C5 121.0(3) . . ?
C2 C3 C5 120.0(3) . . ?
C3 C4 C3 121.0(5) 10_554 . ?
C3 C4 H4 119.5 10_554 . ?
C3 C4 H4 119.5 . . ?
O2 C5 O1 126.5(4) . . ?
O2 C5 C3 118.0(3) . . ?
O1 C5 C3 115.4(3) . . ?
C6 O4 H4A 109.5 . . ?
O4 C6 C7 109.2(13) . . ?
O4 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
O4 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6A O4A H4A1 109.5 . . ?
O4A C6A C7A 113.1(12) . . ?
O4A C6A H6A1 109.0 . . ?
C7A C6A H6A1 109.0 . . ?
O4A C6A H6A2 109.0 . . ?
C7A C6A H6A2 109.0 . . ?
H6A1 C6A H6A2 107.8 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O4 0.838(7) 2.13(4) 2.92(4) 158(3) .
O3 H3 O4A 0.838(7) 1.965(17) 2.730(14) 151.4(18) .

_refine_diff_density_max         1.205
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.121

# SQUEEZE RESULTS (Version = 150216)
# 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 0.250 0.250 -0.004 266 94 ' '
2 0.750 0.750 -0.024 266 94 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?






_exptl_crystal_recrystallization_method 'from synthesis'
