# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_437-MOF

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 In O7'
_chemical_formula_weight         454.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   32.3006(7)
_cell_length_b                   32.3006(7)
_cell_length_c                   7.2707(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6569.4(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    15415
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      66.92

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    4.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3686
_exptl_absorpt_correction_T_max  0.6900
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45935
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         66.47
_reflns_number_total             2095
_reflns_number_gt                1588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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)+(0.0507P)²+40.1742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2095
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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 0.5000 1.0000 0.0000 0.0605(5) Uani 1 4 d S . .
O1 O 0.5115(2) 0.94304(18) 0.0961(7) 0.0725(17) Uani 1 1 d . . .
O2 O 0.4690(4) 1.0000 0.2500 0.059(3) Uani 1 4 d S . .
H2 H 0.4428 1.0000 0.2500 0.089 Uiso 1 4 d SR . .
O3 O 0.4316(2) 0.7245(2) 0.2500 0.062(2) Uani 1 2 d S . .
C1 C 0.5042(5) 0.9231(4) 0.2500 0.062(3) Uani 1 2 d S . .
C2 C 0.4889(4) 0.8705(4) 0.2500 0.051(3) Uani 1 2 d S . .
C3 C 0.4801(3) 0.8465(2) 0.0853(12) 0.061(2) Uani 1 1 d . . .
H3 H 0.4868 0.8631 -0.0253 0.073 Uiso 1 1 calc R . .
C4 C 0.4608(3) 0.7968(2) 0.0856(12) 0.063(2) Uani 1 1 d . . .
H4 H 0.4552 0.7799 -0.0239 0.076 Uiso 1 1 calc R . .
C5 C 0.4506(4) 0.7740(3) 0.2500 0.050(3) Uani 1 2 d S . .
C6 C 0.3817(3) 0.6976(3) 0.2500 0.046(2) Uani 1 2 d S . .
C7 C 0.3646(3) 0.6481(3) 0.2500 0.045(2) Uani 1 2 d S . .
H7 H 0.3854 0.6361 0.2500 0.054 Uiso 1 2 calc SR . .

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 0.0956(8) 0.0360(5) 0.0301(6) 0.000 -0.0009(6) 0.0180(3)
O1 0.120(5) 0.050(3) 0.049(3) 0.008(3) 0.006(4) 0.043(3)
O2 0.081(6) 0.050(6) 0.037(6) 0.000 0.000 0.025(3)
O3 0.039(4) 0.034(4) 0.114(7) 0.000 0.000 0.020(3)
C1 0.088(9) 0.045(6) 0.041(7) 0.000 0.000 0.025(6)
C2 0.055(6) 0.047(6) 0.048(7) 0.000 0.000 0.022(5)
C3 0.087(6) 0.038(4) 0.053(4) -0.013(4) -0.010(5) 0.028(4)
C4 0.082(6) 0.041(4) 0.063(5) -0.017(4) -0.017(5) 0.028(4)
C5 0.048(6) 0.031(5) 0.070(8) 0.000 0.000 0.018(5)
C6 0.053(6) 0.037(5) 0.050(6) 0.000 0.000 0.026(5)
C7 0.038(5) 0.032(5) 0.061(6) 0.000 0.000 0.014(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 O2 2.075(6) 13_675 ?
In1 O2 2.075(6) . ?
In1 O1 2.167(5) 23_675 ?
In1 O1 2.167(5) 11 ?
In1 O1 2.167(5) . ?
In1 O1 2.167(5) 13_675 ?
O1 C1 1.254(7) . ?
O2 In1 2.075(6) 4_675 ?
O2 H2 0.8488 . ?
O3 C5 1.397(10) . ?
O3 C6 1.400(11) . ?
C1 O1 1.254(7) 16_556 ?
C1 C2 1.513(14) . ?
C2 C3 1.377(9) . ?
C2 C3 1.377(9) 16_556 ?
C3 C4 1.402(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(9) . ?
C4 H4 0.9300 . ?
C5 C4 1.355(9) 16_556 ?
C6 C7 1.373(12) 2_665 ?
C6 C7 1.406(12) . ?
C7 C6 1.373(12) 3_565 ?
C7 H7 0.9300 . ?

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
O2 In1 O2 180.000(2) 13_675 . ?
O2 In1 O1 89.7(2) 13_675 23_675 ?
O2 In1 O1 90.3(2) . 23_675 ?
O2 In1 O1 90.3(2) 13_675 11 ?
O2 In1 O1 89.7(2) . 11 ?
O1 In1 O1 180.0(3) 23_675 11 ?
O2 In1 O1 89.7(2) 13_675 . ?
O2 In1 O1 90.3(2) . . ?
O1 In1 O1 94.7(3) 23_675 . ?
O1 In1 O1 85.3(3) 11 . ?
O2 In1 O1 90.3(2) 13_675 13_675 ?
O2 In1 O1 89.7(2) . 13_675 ?
O1 In1 O1 85.3(3) 23_675 13_675 ?
O1 In1 O1 94.7(3) 11 13_675 ?
O1 In1 O1 180.000(1) . 13_675 ?
C1 O1 In1 131.0(7) . . ?
In1 O2 In1 122.4(6) 4_675 . ?
In1 O2 H2 118.8 4_675 . ?
In1 O2 H2 118.8 . . ?
C5 O3 C6 114.9(7) . . ?
O1 C1 O1 126.4(10) 16_556 . ?
O1 C1 C2 116.7(5) 16_556 . ?
O1 C1 C2 116.7(5) . . ?
C3 C2 C3 120.8(10) . 16_556 ?
C3 C2 C1 119.5(5) . . ?
C3 C2 C1 119.5(5) 16_556 . ?
C2 C3 C4 119.5(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C4 123.9(9) 16_556 . ?
C4 C5 O3 118.0(5) 16_556 . ?
C4 C5 O3 118.0(5) . . ?
C7 C6 O3 124.8(8) 2_665 . ?
C7 C6 C7 122.8(10) 2_665 . ?
O3 C6 C7 112.4(8) . . ?
C6 C7 C6 117.2(10) 3_565 . ?
C6 C7 H7 121.4 3_565 . ?
C6 C7 H7 121.4 . . ?

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
O2 In1 O1 C1 175.6(9) 13_675 . . . ?
O2 In1 O1 C1 -4.4(9) . . . . ?
O1 In1 O1 C1 85.9(9) 23_675 . . . ?
O1 In1 O1 C1 -94.1(9) 11 . . . ?
O1 In1 O2 In1 -47.33(16) 23_675 . . 4_675 ?
O1 In1 O2 In1 132.67(16) 11 . . 4_675 ?
O1 In1 O2 In1 47.33(16) . . . 4_675 ?
O1 In1 O2 In1 -132.67(16) 13_675 . . 4_675 ?
In1 O1 C1 O1 -39(2) . . . 16_556 ?
In1 O1 C1 C2 146.2(7) . . . . ?
O1 C1 C2 C3 179.7(10) 16_556 . . . ?
O1 C1 C2 C3 -5.3(17) . . . . ?
O1 C1 C2 C3 5.3(17) 16_556 . . 16_556 ?
O1 C1 C2 C3 -179.7(10) . . . 16_556 ?
C3 C2 C3 C4 1.5(17) 16_556 . . . ?
C1 C2 C3 C4 -172.9(9) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 C4 -4.6(18) . . . 16_556 ?
C3 C4 C5 O3 -179.7(7) . . . . ?
C6 O3 C5 C4 92.3(9) . . . 16_556 ?
C6 O3 C5 C4 -92.3(9) . . . . ?
C5 O3 C6 C7 0.0 . . . 2_665 ?
C5 O3 C6 C7 180.0 . . . . ?
C7 C6 C7 C6 0.0 2_665 . . 3_565 ?
O3 C6 C7 C6 180.0 . . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        66.47
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.565
_refine_diff_density_min         -3.535
_refine_diff_density_rms         0.087



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.036 4380 706 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 952936'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_437-MOF-CH2Cl2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 In O7'
_chemical_formula_weight         454.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   32.182(2)
_cell_length_b                   32.182(2)
_cell_length_c                   7.2741(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6524.5(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2077
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      58.85

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    4.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_T_max  0.6627
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8990
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         58.93
_reflns_number_total             1656
_reflns_number_gt                828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1656
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.1676
_refine_ls_wR_factor_ref         0.4309
_refine_ls_wR_factor_gt          0.4097
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_restrained_S_all      1.299
_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 0.5000 1.0000 0.0000 0.201(2) Uani 1 4 d S . .
O1 O 0.5087(8) 0.9419(4) 0.0998(13) 0.283(10) Uani 1 1 d . . .
O2 O 0.4664(8) 1.0000 0.2500 0.178(8) Uani 1 4 d S . .
H2 H 0.4401 1.0000 0.2500 0.267 Uiso 1 4 d SR . .
O3 O 0.4310(7) 0.7246(7) 0.2500 0.165(5) Uani 1 2 d S . .
C1 C 0.5055(12) 0.9256(7) 0.2500 0.200(13) Uani 1 2 d S . .
C2 C 0.4914(11) 0.8714(12) 0.2500 0.196(11) Uani 1 2 d S . .
C3 C 0.4803(6) 0.8467(6) 0.088(2) 0.164(6) Uani 1 1 d . . .
H3 H 0.4864 0.8625 -0.0246 0.197 Uiso 1 1 calc R . .
C4 C 0.4591(7) 0.7961(7) 0.098(3) 0.175(6) Uani 1 1 d . . .
H4 H 0.4491 0.7777 -0.0088 0.210 Uiso 1 1 calc R . .
C5 C 0.4537(9) 0.7762(8) 0.2500 0.153(8) Uani 1 2 d S . .
C6 C 0.3814(10) 0.6987(9) 0.2500 0.149(8) Uani 1 2 d S . .
C7 C 0.3648(6) 0.6482(8) 0.2500 0.134(7) Uani 1 2 d S . .
H7 H 0.3860 0.6365 0.2500 0.161 Uiso 1 2 calc SR . .

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 0.342(5) 0.0889(14) 0.0882(15) 0.000 0.0005(13) 0.0445(7)
O1 0.53(3) 0.122(8) 0.089(5) 0.046(6) 0.047(11) 0.080(12)
O2 0.195(17) 0.133(15) 0.186(19) 0.000 0.000 0.067(8)
O3 0.171(15) 0.176(14) 0.172(14) 0.000 0.000 0.104(12)
C1 0.33(4) 0.080(12) 0.134(17) 0.000 0.000 0.060(16)
C2 0.26(3) 0.21(3) 0.105(13) 0.000 0.000 0.11(2)
C3 0.213(17) 0.144(13) 0.119(10) 0.024(10) 0.005(11) 0.077(12)
C4 0.206(17) 0.161(16) 0.151(12) -0.008(13) -0.017(13) 0.087(13)
C5 0.18(2) 0.105(15) 0.132(15) 0.000 0.000 0.040(14)
C6 0.127(18) 0.16(2) 0.121(14) 0.000 0.000 0.039(18)
C7 0.078(11) 0.122(17) 0.131(14) 0.000 0.000 -0.003(12)

_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 O2 2.115(13) 13_675 ?
In1 O2 2.115(13) . ?
In1 O1 2.152(17) 11 ?
In1 O1 2.152(17) 23_675 ?
In1 O1 2.152(17) . ?
In1 O1 2.152(17) 13_675 ?
O1 C1 1.194(12) . ?
O2 In1 2.115(13) 4_675 ?
O2 H2 0.8458 . ?
O3 C6 1.38(3) . ?
O3 C5 1.44(2) . ?
C1 O1 1.194(12) 16_556 ?
C1 C2 1.57(4) . ?
C2 C3 1.37(2) . ?
C2 C3 1.37(2) 16_556 ?
C3 C4 1.42(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.25(2) . ?
C4 H4 0.9300 . ?
C5 C4 1.25(2) 16_556 ?
C6 C7 1.34(3) 2_665 ?
C6 C7 1.44(3) . ?
C7 C6 1.34(3) 3_565 ?
C7 H7 0.9300 . ?

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
O2 In1 O2 180.000(4) 13_675 . ?
O2 In1 O1 89.9(5) 13_675 11 ?
O2 In1 O1 90.1(5) . 11 ?
O2 In1 O1 90.1(5) 13_675 23_675 ?
O2 In1 O1 89.9(5) . 23_675 ?
O1 In1 O1 180.0(6) 11 23_675 ?
O2 In1 O1 90.1(5) 13_675 . ?
O2 In1 O1 89.9(5) . . ?
O1 In1 O1 82.3(10) 11 . ?
O1 In1 O1 97.7(10) 23_675 . ?
O2 In1 O1 89.9(5) 13_675 13_675 ?
O2 In1 O1 90.1(5) . 13_675 ?
O1 In1 O1 97.7(10) 11 13_675 ?
O1 In1 O1 82.3(10) 23_675 13_675 ?
O1 In1 O1 180.000(5) . 13_675 ?
C1 O1 In1 132.0(17) . . ?
In1 O2 In1 118.6(12) 4_675 . ?
In1 O2 H2 120.7 4_675 . ?
In1 O2 H2 120.7 . . ?
C6 O3 C5 117.5(18) . . ?
O1 C1 O1 133(2) 16_556 . ?
O1 C1 C2 113.7(11) 16_556 . ?
O1 C1 C2 113.7(11) . . ?
C3 C2 C3 119(3) . 16_556 ?
C3 C2 C1 119.5(14) . . ?
C3 C2 C1 119.5(14) 16_556 . ?
C2 C3 C4 117.3(19) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C4 125(3) 16_556 . ?
C4 C5 O3 116.8(13) 16_556 . ?
C4 C5 O3 116.8(13) . . ?
C7 C6 O3 127(3) 2_665 . ?
C7 C6 C7 123(3) 2_665 . ?
O3 C6 C7 110(2) . . ?
C6 C7 C6 117(3) 3_565 . ?
C6 C7 H7 121.5 3_565 . ?
C6 C7 H7 121.5 . . ?

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
O2 In1 O1 C1 165(3) 13_675 . . . ?
O2 In1 O1 C1 -15(3) . . . . ?
O1 In1 O1 C1 -105(3) 11 . . . ?
O1 In1 O1 C1 75(3) 23_675 . . . ?
O1 In1 O2 In1 131.2(5) 11 . . 4_675 ?
O1 In1 O2 In1 -48.8(5) 23_675 . . 4_675 ?
O1 In1 O2 In1 48.8(5) . . . 4_675 ?
O1 In1 O2 In1 -131.2(5) 13_675 . . 4_675 ?
In1 O1 C1 O1 -23(7) . . . 16_556 ?
In1 O1 C1 C2 153.2(19) . . . . ?
O1 C1 C2 C3 171(3) 16_556 . . . ?
O1 C1 C2 C3 -5(4) . . . . ?
O1 C1 C2 C3 5(4) 16_556 . . 16_556 ?
O1 C1 C2 C3 -171(3) . . . 16_556 ?
C3 C2 C3 C4 -2(4) 16_556 . . . ?
C1 C2 C3 C4 -168(2) . . . . ?
C2 C3 C4 C5 -4(4) . . . . ?
C3 C4 C5 C4 11(5) . . . 16_556 ?
C3 C4 C5 O3 178.8(18) . . . . ?
C6 O3 C5 C4 84(2) . . . 16_556 ?
C6 O3 C5 C4 -84(2) . . . . ?
C5 O3 C6 C7 0.0 . . . 2_665 ?
C5 O3 C6 C7 180.0 . . . . ?
C7 C6 C7 C6 0.0 2_665 . . 3_565 ?
O3 C6 C7 C6 180.0 . . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.936
_refine_diff_density_max         1.486
_refine_diff_density_min         -3.269
_refine_diff_density_rms         0.138



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.036 4380 706 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 952937'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_437-MOF-boiling-water

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 In O7'
_chemical_formula_weight         454.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   32.2297(13)
_cell_length_b                   32.2297(13)
_cell_length_c                   7.2618(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6532.6(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5065
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      66.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    4.478
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.4129
_exptl_absorpt_correction_T_max  0.6630
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21518
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         64.90
_reflns_number_total             2009
_reflns_number_gt                1023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2009
_refine_ls_number_parameters     73
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1063
_refine_ls_wR_factor_ref         0.3410
_refine_ls_wR_factor_gt          0.2962
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.036
_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 0.5000 1.0000 0.0000 0.0779(8) Uani 1 4 d S . .
O1 O 0.5112(2) 0.94331(19) 0.0977(8) 0.101(2) Uani 1 1 d . . .
O2 O 0.4682(3) 1.0000 0.2500 0.090(3) Uani 1 4 d S . .
H2 H 0.4419 1.0000 0.2500 0.135 Uiso 1 4 d SR . .
O3 O 0.4313(3) 0.7237(3) 0.2500 0.085(3) Uani 1 2 d S . .
C1 C 0.5051(4) 0.9246(4) 0.2500 0.076(3) Uani 1 2 d S . .
C2 C 0.4899(4) 0.8717(4) 0.2500 0.076(3) Uani 1 2 d S . .
C3 C 0.4804(3) 0.8462(3) 0.0860(13) 0.081(2) Uani 1 1 d . . .
H3 H 0.4871 0.8627 -0.0250 0.097 Uiso 1 1 calc R . .
C4 C 0.4612(3) 0.7964(3) 0.0826(13) 0.080(2) Uani 1 1 d U . .
H4 H 0.4557 0.7799 -0.0280 0.096 Uiso 1 1 calc R . .
C5 C 0.4507(4) 0.7727(4) 0.2500 0.071(3) Uani 1 2 d SU . .
C6 C 0.3813(5) 0.6955(4) 0.2500 0.076(4) Uani 1 2 d SU . .
C7 C 0.3635(3) 0.6470(3) 0.2500 0.058(3) Uani 1 2 d S . .
H7 H 0.3834 0.6339 0.2500 0.070 Uiso 1 2 calc SR . .

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 0.1131(12) 0.0464(9) 0.0520(11) 0.000 0.0000(5) 0.0232(4)
O1 0.172(6) 0.074(4) 0.049(4) 0.034(3) 0.013(4) 0.057(4)
O2 0.106(6) 0.071(7) 0.082(8) 0.000 0.000 0.036(4)
O3 0.056(5) 0.060(5) 0.139(8) 0.000 0.000 0.029(4)
C1 0.106(9) 0.048(7) 0.061(9) 0.000 0.000 0.028(6)
C2 0.079(7) 0.076(8) 0.053(8) 0.000 0.000 0.023(6)
C3 0.102(6) 0.058(5) 0.069(6) -0.005(5) -0.017(5) 0.029(4)
C4 0.089(5) 0.063(4) 0.079(5) 0.001(4) -0.009(4) 0.031(4)
C5 0.071(5) 0.062(5) 0.078(5) 0.000 0.000 0.033(4)
C6 0.070(7) 0.081(7) 0.077(7) 0.000 0.000 0.038(6)
C7 0.053(7) 0.041(6) 0.083(9) 0.000 0.000 0.025(6)

_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 O2 2.085(6) . ?
In1 O2 2.085(6) 13_675 ?
In1 O1 2.153(5) 11 ?
In1 O1 2.153(5) 23_675 ?
In1 O1 2.153(5) 13_675 ?
In1 O1 2.153(5) . ?
O1 C1 1.227(7) . ?
O2 In1 2.085(6) 4_675 ?
O2 H2 0.8469 . ?
O3 C5 1.378(11) . ?
O3 C6 1.400(15) . ?
C1 O1 1.227(7) 16_556 ?
C1 C2 1.519(15) . ?
C2 C3 1.393(10) . ?
C2 C3 1.393(10) 16_556 ?
C3 C4 1.400(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(9) . ?
C4 H4 0.9300 . ?
C5 C4 1.385(9) 16_556 ?
C6 C7 1.369(12) . ?
C6 C7 1.381(13) 2_665 ?
C7 C6 1.381(13) 3_565 ?
C7 H7 0.9300 . ?

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
O2 In1 O2 180.0 . 13_675 ?
O2 In1 O1 89.8(2) . 11 ?
O2 In1 O1 90.2(2) 13_675 11 ?
O2 In1 O1 90.2(2) . 23_675 ?
O2 In1 O1 89.8(2) 13_675 23_675 ?
O1 In1 O1 180.000(1) 11 23_675 ?
O2 In1 O1 89.8(2) . 13_675 ?
O2 In1 O1 90.2(2) 13_675 13_675 ?
O1 In1 O1 94.6(3) 11 13_675 ?
O1 In1 O1 85.4(3) 23_675 13_675 ?
O2 In1 O1 90.2(2) . . ?
O2 In1 O1 89.8(2) 13_675 . ?
O1 In1 O1 85.4(3) 11 . ?
O1 In1 O1 94.6(3) 23_675 . ?
O1 In1 O1 180.000(1) 13_675 . ?
C1 O1 In1 131.3(7) . . ?
In1 O2 In1 121.1(5) 4_675 . ?
In1 O2 H2 119.4 4_675 . ?
In1 O2 H2 119.4 . . ?
C5 O3 C6 117.4(8) . . ?
O1 C1 O1 128.6(10) 16_556 . ?
O1 C1 C2 115.7(5) 16_556 . ?
O1 C1 C2 115.7(5) . . ?
C3 C2 C3 117.6(11) . 16_556 ?
C3 C2 C1 121.1(5) . . ?
C3 C2 C1 121.1(5) 16_556 . ?
C2 C3 C4 122.2(9) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.5(9) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
O3 C5 C4 118.6(5) . 16_556 ?
O3 C5 C4 118.6(5) . . ?
C4 C5 C4 122.8(11) 16_556 . ?
C7 C6 C7 123.7(12) . 2_665 ?
C7 C6 O3 115.6(10) . . ?
C7 C6 O3 120.6(10) 2_665 . ?
C6 C7 C6 116.3(12) . 3_565 ?
C6 C7 H7 121.9 . . ?
C6 C7 H7 121.9 3_565 . ?

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
O2 In1 O1 C1 -7.0(9) . . . . ?
O2 In1 O1 C1 172.9(9) 13_675 . . . ?
O1 In1 O1 C1 -96.8(9) 11 . . . ?
O1 In1 O1 C1 83.2(9) 23_675 . . . ?
O1 In1 O2 In1 132.68(16) 11 . . 4_675 ?
O1 In1 O2 In1 -47.32(16) 23_675 . . 4_675 ?
O1 In1 O2 In1 -132.68(16) 13_675 . . 4_675 ?
O1 In1 O2 In1 47.32(16) . . . 4_675 ?
In1 O1 C1 O1 -35.4(19) . . . 16_556 ?
In1 O1 C1 C2 147.2(7) . . . . ?
O1 C1 C2 C3 178.0(10) 16_556 . . . ?
O1 C1 C2 C3 -4.3(16) . . . . ?
O1 C1 C2 C3 4.3(16) 16_556 . . 16_556 ?
O1 C1 C2 C3 -178.0(10) . . . 16_556 ?
C3 C2 C3 C4 1.3(16) 16_556 . . . ?
C1 C2 C3 C4 -172.6(9) . . . . ?
C2 C3 C4 C5 1.3(13) . . . . ?
C6 O3 C5 C4 91.7(8) . . . 16_556 ?
C6 O3 C5 C4 -91.7(8) . . . . ?
C3 C4 C5 O3 179.4(7) . . . . ?
C3 C4 C5 C4 -4.1(16) . . . 16_556 ?
C5 O3 C6 C7 180.0 . . . . ?
C5 O3 C6 C7 0.0 . . . 2_665 ?
C7 C6 C7 C6 0.0 2_665 . . 3_565 ?
O3 C6 C7 C6 180.0 . . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        64.90
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         1.300
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.127



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.036 4341 1335 ' '
_platon_squeeze_details          
;
;


#===END
_database_code_depnum_ccdc_archive 'CCDC 952938'
