# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1045859'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Compound1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H6 In3 O19, 3(N0.17 O0.50), 6(O0.50)'
_chemical_formula_sum            'C18 H6 In3 N0.50 O23.50'
_chemical_formula_weight         949.69

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'
N N 0.0061 0.0033 '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           Rhombohedral
_symmetry_space_group_name_H-M   R32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   13.9508(19)
_cell_length_b                   13.9508(19)
_cell_length_c                   22.402(7)
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                120.000(8)
_cell_volume                     3775.9(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    5874
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.60

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      1.2
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1357.0
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(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         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7305
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         23.84
_reflns_number_total             1273
_reflns_number_gt                1244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.1063P)²+20.1798P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_number_reflns         1273
_refine_ls_number_parameters     80
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.026
_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 0.47964(5) 0.6667 0.1667 0.0250(3) Uani 1 2 d S . .
O1W O 0.6290(7) 0.6667 0.1667 0.071(4) Uani 1 2 d S . .
O1 O 0.4324(6) 0.5551(5) 0.0912(3) 0.0453(16) Uani 1 1 d . . .
O2 O 0.2491(5) 0.4405(5) 0.1091(3) 0.0412(15) Uani 1 1 d . . .
O3 O 0.4215(6) 0.4215(6) 0.0000 0.0362(17) Uani 1 2 d S . .
O4 O 0.3333 0.6667 0.1667 0.028(3) Uani 1 6 d S . .
C1 C 0.3373(7) 0.4686(7) 0.0828(4) 0.036(2) Uani 1 1 d . . .
C2 C 0.3293(7) 0.3886(7) 0.0359(3) 0.0352(18) Uani 1 1 d . . .
C3 C 0.2503(9) 0.2896(8) 0.0234(5) 0.056(3) Uani 1 1 d . . .
H3A H 0.1813 0.2517 0.0417 0.067 Uiso 1 1 calc R . .
N1 N 0.0000 0.0000 0.0000 0.167(18) Uani 0.50 6 d SPU . .
O5 O 0.0000 0.083(2) 0.0000 0.164(17) Uani 0.50 2 d SPU . .
O2W O 0.8538(11) 0.8490(13) 0.1660(7) 0.062(4) Uani 0.50 1 d PU . .

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 0.0273(4) 0.0272(5) 0.0205(4) 0.0031(3) 0.00154(15) 0.0136(2)
O1W 0.040(4) 0.062(7) 0.119(11) 0.004(7) 0.002(3) 0.031(3)
O1 0.045(4) 0.040(3) 0.043(4) -0.014(3) 0.013(3) 0.016(3)
O2 0.047(4) 0.044(4) 0.030(3) -0.007(3) 0.016(3) 0.021(3)
O3 0.040(3) 0.040(3) 0.032(4) -0.010(2) 0.010(2) 0.022(4)
O4 0.036(4) 0.036(4) 0.011(6) 0.000 0.000 0.018(2)
C1 0.041(5) 0.038(5) 0.033(5) -0.002(4) -0.003(4) 0.023(4)
C2 0.034(4) 0.036(4) 0.034(4) -0.006(4) 0.014(4) 0.017(4)
C3 0.047(6) 0.046(6) 0.058(6) -0.013(5) 0.023(5) 0.012(5)
N1 0.060(11) 0.060(11) 0.38(5) 0.000 0.000 0.030(6)
O5 0.048(12) 0.055(9) 0.39(5) -0.018(7) -0.037(15) 0.024(6)
O2W 0.039(8) 0.077(9) 0.063(9) 0.028(8) 0.008(6) 0.023(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O4 2.0410(7) . ?
In1 O1W 2.084(10) . ?
In1 O2 2.149(5) 12 ?
In1 O2 2.149(5) 2_665 ?
In1 O1 2.165(6) 11_565 ?
In1 O1 2.165(6) . ?
O1 C1 1.284(12) . ?
O2 C1 1.238(11) . ?
O2 In1 2.149(5) 3_565 ?
O3 C2 1.387(9) 4 ?
O3 C2 1.387(9) . ?
O4 In1 2.0410(7) 2_665 ?
O4 In1 2.0410(7) 3_565 ?
C1 C2 1.495(12) . ?
C2 C3 1.295(14) . ?
C3 C3 1.416(19) 4 ?
C3 H3A 0.9300 . ?
N1 O5 1.16(3) 2 ?
N1 O5 1.16(3) . ?
N1 O5 1.16(3) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 In1 O1W 180.000(2) . . ?
O4 In1 O2 93.29(18) . 12 ?
O1W In1 O2 86.71(17) . 12 ?
O4 In1 O2 93.30(17) . 2_665 ?
O1W In1 O2 86.70(18) . 2_665 ?
O2 In1 O2 173.4(4) 12 2_665 ?
O4 In1 O1 93.15(19) . 11_565 ?
O1W In1 O1 86.85(19) . 11_565 ?
O2 In1 O1 91.5(3) 12 11_565 ?
O2 In1 O1 88.2(3) 2_665 11_565 ?
O4 In1 O1 93.15(19) . . ?
O1W In1 O1 86.85(19) . . ?
O2 In1 O1 88.2(3) 12 . ?
O2 In1 O1 91.5(3) 2_665 . ?
O1 In1 O1 173.7(4) 11_565 . ?
C1 O1 In1 126.1(6) . . ?
C1 O2 In1 135.7(6) . 3_565 ?
C2 O3 C2 102.1(8) 4 . ?
In1 O4 In1 120.0 2_665 3_565 ?
In1 O4 In1 120.0 2_665 . ?
In1 O4 In1 120.0 3_565 . ?
O2 C1 O1 128.6(8) . . ?
O2 C1 C2 114.0(8) . . ?
O1 C1 C2 117.4(8) . . ?
C3 C2 O3 112.4(7) . . ?
C3 C2 C1 130.8(8) . . ?
O3 C2 C1 116.7(7) . . ?
C2 C3 C3 106.6(5) . 4 ?
C2 C3 H3A 126.7 . . ?
C3 C3 H3A 126.7 4 . ?
O5 N1 O5 120.000(1) 2 . ?
O5 N1 O5 120.0 2 3 ?
O5 N1 O5 120.0 . 3 ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        23.84
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.226
####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1045860'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Compound2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H4 In O10, 1.04(C2 H7 N), 8(H0.50)'
_chemical_formula_sum            'C14.08 H15.28 In N1.04 O10'
_chemical_formula_weight         473.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/amd

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

_cell_length_a                   9.7460(4)
_cell_length_b                   9.7460(4)
_cell_length_c                   31.081(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2952.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    3642
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      24.71

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      1.01
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6628
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         24.83
_reflns_number_total             725
_reflns_number_gt                694
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.1050P)²+7.3168P] 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         725
_refine_ls_number_parameters     64
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005

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 -1.0000 0.7500 0.6250 0.0229(3) Uani 1 8 d S . .
O3 O -0.5000 0.7500 0.6487(2) 0.0352(14) Uani 1 4 d S . .
O1 O -0.7645(4) 0.7500 0.61545(12) 0.0380(9) Uani 1 2 d S . .
O2 O -0.8508(4) 0.7500 0.68076(11) 0.0346(9) Uani 1 2 d S . .
C1 C -0.7486(5) 0.7500 0.65582(18) 0.0333(12) Uani 1 2 d S . .
C2 C -0.6122(5) 0.7500 0.67566(17) 0.0371(13) Uani 1 2 d S . .
C3 C -0.5735(6) 0.7500 0.7171(2) 0.0517(17) Uani 1 2 d S . .
H3A H -0.6308 0.7500 0.7411 0.062 Uiso 1 2 calc SR . .
N1 N -0.526(6) 1.171(5) 0.6017(17) 0.13(2) Uani 0.13 1 d PDU A -1
H1A H -0.4996 1.2500 0.6141 0.157 Uiso 0.50 4 calc SPR A -1
H1B H -0.5726 1.1911 0.5775 0.157 Uiso 0.13 1 calc PR A -1
C4 C -0.400(8) 1.081(9) 0.591(4) 0.14(2) Uani 0.13 1 d PDU A -1
H4A H -0.3412 1.1298 0.5716 0.207 Uiso 0.13 1 calc PR A -1
H4B H -0.4298 0.9971 0.5780 0.207 Uiso 0.13 1 calc PR A -1
H4C H -0.3510 1.0611 0.6171 0.207 Uiso 0.13 1 calc PR A -1
C5 C -0.619(7) 1.090(7) 0.633(2) 0.11(2) Uani 0.13 1 d PDU A -1
H5A H -0.6992 1.1430 0.6395 0.158 Uiso 0.13 1 calc PR A -1
H5B H -0.5697 1.0701 0.6588 0.158 Uiso 0.13 1 calc PR A -1
H5C H -0.6466 1.0051 0.6194 0.158 Uiso 0.13 1 calc PR A -1

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 0.0229(4) 0.0229(4) 0.0228(5) 0.000 0.000 0.000
O3 0.022(2) 0.055(3) 0.029(3) 0.000 0.000 0.000
O1 0.030(2) 0.054(3) 0.0301(19) 0.000 0.0001(17) 0.000
O2 0.0210(17) 0.050(2) 0.0332(19) 0.000 0.0018(15) 0.000
C1 0.027(3) 0.037(3) 0.036(3) 0.000 -0.006(2) 0.000
C2 0.019(2) 0.056(4) 0.036(3) 0.000 0.005(2) 0.000
C3 0.029(3) 0.097(6) 0.030(3) 0.000 0.007(3) 0.000
N1 0.14(4) 0.09(3) 0.16(4) 0.02(3) 0.09(4) 0.05(3)
C4 0.13(5) 0.10(4) 0.18(5) 0.00(4) 0.04(4) 0.06(4)
C5 0.14(5) 0.04(3) 0.14(5) 0.00(3) 0.03(4) -0.02(3)

_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 2.262(4) 27_356 ?
In1 O2 2.262(4) . ?
In1 O2 2.262(4) 20_577 ?
In1 O2 2.262(4) 10_264 ?
In1 O1 2.315(4) 20_577 ?
In1 O1 2.315(4) . ?
In1 O1 2.315(4) 27_356 ?
In1 O1 2.315(4) 10_264 ?
In1 C1 2.631(5) 27_356 ?
In1 C1 2.631(5) . ?
In1 C1 2.631(5) 20_577 ?
In1 C1 2.631(5) 10_264 ?
O3 C2 1.378(6) 10_364 ?
O3 C2 1.378(6) . ?
O1 C1 1.264(7) . ?
O2 C1 1.263(7) . ?
C1 C2 1.465(7) . ?
C2 C3 1.343(8) . ?
C3 C3 1.434(12) 10_364 ?
C3 H3A 0.9300 . ?
N1 C5 1.54(2) . ?
N1 C4 1.55(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In1 O2 125.94(11) 27_356 . ?
O2 In1 O2 79.98(18) 27_356 20_577 ?
O2 In1 O2 125.94(11) . 20_577 ?
O2 In1 O2 125.94(11) 27_356 10_264 ?
O2 In1 O2 79.98(18) . 10_264 ?
O2 In1 O2 125.94(11) 20_577 10_264 ?
O2 In1 O1 137.36(13) 27_356 20_577 ?
O2 In1 O1 84.36(7) . 20_577 ?
O2 In1 O1 57.38(13) 20_577 20_577 ?
O2 In1 O1 84.36(7) 10_264 20_577 ?
O2 In1 O1 84.36(7) 27_356 . ?
O2 In1 O1 57.38(13) . . ?
O2 In1 O1 84.36(7) 20_577 . ?
O2 In1 O1 137.36(13) 10_264 . ?
O1 In1 O1 90.94(3) 20_577 . ?
O2 In1 O1 57.38(13) 27_356 27_356 ?
O2 In1 O1 84.36(7) . 27_356 ?
O2 In1 O1 137.36(13) 20_577 27_356 ?
O2 In1 O1 84.36(7) 10_264 27_356 ?
O1 In1 O1 165.26(19) 20_577 27_356 ?
O1 In1 O1 90.94(2) . 27_356 ?
O2 In1 O1 84.36(7) 27_356 10_264 ?
O2 In1 O1 137.36(13) . 10_264 ?
O2 In1 O1 84.36(7) 20_577 10_264 ?
O2 In1 O1 57.38(13) 10_264 10_264 ?
O1 In1 O1 90.94(2) 20_577 10_264 ?
O1 In1 O1 165.26(19) . 10_264 ?
O1 In1 O1 90.94(3) 27_356 10_264 ?
O2 In1 C1 28.66(16) 27_356 27_356 ?
O2 In1 C1 106.20(9) . 27_356 ?
O2 In1 C1 108.64(15) 20_577 27_356 ?
O2 In1 C1 106.20(9) 10_264 27_356 ?
O1 In1 C1 166.02(15) 20_577 27_356 ?
O1 In1 C1 87.32(4) . 27_356 ?
O1 In1 C1 28.72(16) 27_356 27_356 ?
O1 In1 C1 87.32(4) 10_264 27_356 ?
O2 In1 C1 106.20(9) 27_356 . ?
O2 In1 C1 28.66(16) . . ?
O2 In1 C1 106.20(9) 20_577 . ?
O2 In1 C1 108.64(15) 10_264 . ?
O1 In1 C1 87.32(4) 20_577 . ?
O1 In1 C1 28.72(16) . . ?
O1 In1 C1 87.32(4) 27_356 . ?
O1 In1 C1 166.02(15) 10_264 . ?
C1 In1 C1 97.62(8) 27_356 . ?
O2 In1 C1 108.64(15) 27_356 20_577 ?
O2 In1 C1 106.20(9) . 20_577 ?
O2 In1 C1 28.66(16) 20_577 20_577 ?
O2 In1 C1 106.20(9) 10_264 20_577 ?
O1 In1 C1 28.72(16) 20_577 20_577 ?
O1 In1 C1 87.32(4) . 20_577 ?
O1 In1 C1 166.02(15) 27_356 20_577 ?
O1 In1 C1 87.32(4) 10_264 20_577 ?
C1 In1 C1 137.3(2) 27_356 20_577 ?
C1 In1 C1 97.62(9) . 20_577 ?
O2 In1 C1 106.20(9) 27_356 10_264 ?
O2 In1 C1 108.64(15) . 10_264 ?
O2 In1 C1 106.20(9) 20_577 10_264 ?
O2 In1 C1 28.66(16) 10_264 10_264 ?
O1 In1 C1 87.32(4) 20_577 10_264 ?
O1 In1 C1 166.02(15) . 10_264 ?
O1 In1 C1 87.32(4) 27_356 10_264 ?
O1 In1 C1 28.72(16) 10_264 10_264 ?
C1 In1 C1 97.62(9) 27_356 10_264 ?
C1 In1 C1 137.3(2) . 10_264 ?
C1 In1 C1 97.62(8) 20_577 10_264 ?
C2 O3 C2 105.1(6) 10_364 . ?
C1 O1 In1 89.7(3) . . ?
C1 O2 In1 92.1(3) . . ?
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 117.2(5) . . ?
O1 C1 C2 121.9(5) . . ?
O2 C1 In1 59.2(3) . . ?
O1 C1 In1 61.6(3) . . ?
C2 C1 In1 176.5(4) . . ?
C3 C2 O3 111.1(5) . . ?
C3 C2 C1 131.2(5) . . ?
O3 C2 C1 117.7(5) . . ?
C2 C3 C3 106.3(3) . 10_364 ?
C2 C3 H3A 126.8 . . ?
C3 C3 H3A 126.8 10_364 . ?
C5 N1 C4 108(6) . . ?
C5 N1 H1A 110.2 . . ?
C4 N1 H1A 110.1 . . ?
C5 N1 H1B 110.0 . . ?
C4 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.3 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.4 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.83
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.201
####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1045861'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Compound3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H4 In2 O13'
_chemical_formula_sum            'C12 H4 In2 O13'
_chemical_formula_weight         585.79

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   10.7435(6)
_cell_length_b                   21.4819(12)
_cell_length_c                   10.7721(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1130(10)
_cell_angle_gamma                90.00
_cell_volume                     2400.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    2808
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      1.57
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112.0
_exptl_absorpt_coefficient_mu    1.97
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8139
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.04
_reflns_number_total             4274
_reflns_number_gt                3434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0341P)²+5.6855P] 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         4274
_refine_ls_number_parameters     260
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In -0.67853(3) 0.058066(16) 1.18607(3) 0.01184(10) Uani 1 1 d . . .
In3 In -1.0000 0.0000 1.0000 0.01089(12) Uani 1 2 d S . .
In4 In -0.5000 0.0000 1.5000 0.01253(12) Uani 1 2 d S . .
O1W O -0.5609(3) -0.00994(16) 1.3013(3) 0.0216(8) Uani 1 1 d . . .
O2W O -0.5814(4) 0.0649(2) 1.0396(3) 0.0361(11) Uani 1 1 d . . .
O3W O -0.7994(3) -0.01010(16) 1.0764(3) 0.0150(8) Uani 1 1 d . . .
O1 O -0.7910(3) 0.06516(18) 1.3243(3) 0.0242(9) Uani 1 1 d . . .
O2 O -0.6831(3) 0.03503(17) 1.5220(3) 0.0199(8) Uani 1 1 d . . .
O3 O -0.9620(3) 0.03902(16) 1.8273(3) 0.0179(8) Uani 1 1 d . . .
O4 O -1.1448(4) 0.09424(18) 1.7579(3) 0.0272(9) Uani 1 1 d . . .
O5 O -1.0026(3) 0.09392(16) 1.0728(3) 0.0204(8) Uani 1 1 d . . .
O6 O -0.8034(3) 0.13321(16) 1.0960(3) 0.0181(8) Uani 1 1 d . . .
O7 O -0.5574(3) 0.13327(16) 1.2869(3) 0.0204(8) Uani 1 1 d . . .
O8 O -0.4368(3) 0.09353(17) 1.4726(3) 0.0228(8) Uani 1 1 d . . .
O9 O -0.8962(3) 0.06302(16) 1.6082(3) 0.0167(7) Uani 1 1 d . . .
O10 O -0.9046(4) 0.2500 1.0801(4) 0.0180(11) Uani 1 2 d SU . .
O11 O -0.4825(4) 0.2500 1.3713(4) 0.0167(11) Uani 1 2 d S . .
C1 C -0.7822(4) 0.0555(2) 1.4411(4) 0.0146(10) Uani 1 1 d . . .
C2 C -0.8989(5) 0.0697(2) 1.4814(4) 0.0134(11) Uani 1 1 d . . .
C3 C -1.0170(5) 0.0869(3) 1.4136(5) 0.0217(12) Uani 1 1 d . . .
H3A H -1.0437 0.0932 1.3252 0.026 Uiso 1 1 calc R . .
C4 C -1.0930(5) 0.0937(3) 1.5015(5) 0.0217(12) Uani 1 1 d . . .
H4A H -1.1785 0.1065 1.4835 0.026 Uiso 1 1 calc R . .
C5 C -1.0170(5) 0.0779(2) 1.6153(5) 0.0168(11) Uani 1 1 d . . .
C6 C -1.0445(5) 0.0709(2) 1.7444(5) 0.0170(11) Uani 1 1 d . . .
C7 C -0.9232(5) 0.1372(2) 1.0756(5) 0.0199(12) Uani 1 1 d U . .
C8 C -0.9819(5) 0.1991(3) 1.0497(6) 0.0332(14) Uani 1 1 d U . .
C9 C -1.0992(9) 0.2176(4) 0.9679(12) 0.038(3) Uani 0.631(13) 1 d PU . 1
H9A H -1.1646 0.1917 0.9222 0.046 Uiso 0.631(13) 1 calc PR . 1
C9' C -1.1042(16) 0.2173(8) 1.066(2) 0.036(3) Uani 0.369(13) 1 d PU . 2
H9'A H -1.1705 0.1912 1.0744 0.044 Uiso 0.369(13) 1 calc PR . 2
C10 C -0.4779(5) 0.1375(2) 1.3952(4) 0.0152(11) Uani 1 1 d . . .
C11 C -0.4255(5) 0.1994(2) 1.4411(4) 0.0154(11) Uani 1 1 d . . .
C12 C -0.3370(5) 0.2175(2) 1.5475(5) 0.0224(12) Uani 1 1 d . . .
H12A H -0.2855 0.1917 1.6094 0.027 Uiso 1 1 calc R . .

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 0.00969(17) 0.01433(19) 0.01058(15) -0.00013(15) 0.00102(12) -0.00026(16)
In3 0.0095(2) 0.0114(3) 0.0120(2) -0.00060(19) 0.00314(18) -0.0016(2)
In4 0.0103(3) 0.0116(3) 0.0136(2) 0.00262(19) -0.00062(18) -0.0005(2)
O1W 0.026(2) 0.018(2) 0.0161(17) 0.0013(15) -0.0026(15) 0.0060(16)
O2W 0.037(2) 0.056(3) 0.0233(19) 0.001(2) 0.0220(18) -0.008(2)
O3W 0.0064(17) 0.018(2) 0.0205(17) -0.0032(14) 0.0030(13) -0.0018(14)
O1 0.019(2) 0.039(2) 0.0166(17) 0.0053(17) 0.0092(15) 0.0081(18)
O2 0.0147(18) 0.029(2) 0.0152(16) 0.0008(15) 0.0035(14) 0.0007(17)
O3 0.0183(19) 0.022(2) 0.0160(16) 0.0002(15) 0.0088(14) -0.0012(16)
O4 0.032(2) 0.029(2) 0.028(2) 0.0105(17) 0.0205(17) 0.0089(19)
O5 0.020(2) 0.0128(19) 0.0281(19) -0.0052(15) 0.0056(16) -0.0042(16)
O6 0.0101(19) 0.017(2) 0.0243(19) 0.0016(15) 0.0003(15) 0.0030(15)
O7 0.0185(19) 0.015(2) 0.0217(18) -0.0006(14) -0.0059(16) -0.0067(15)
O8 0.026(2) 0.017(2) 0.0217(18) 0.0034(16) 0.0001(15) -0.0044(17)
O9 0.0134(17) 0.023(2) 0.0150(16) 0.0026(15) 0.0067(13) 0.0000(16)
O10 0.015(2) 0.011(2) 0.025(2) 0.000 -0.001(2) 0.000
O11 0.017(3) 0.013(3) 0.016(2) 0.000 -0.003(2) 0.000
C1 0.014(3) 0.015(3) 0.013(2) 0.003(2) 0.0002(19) -0.002(2)
C2 0.017(3) 0.016(3) 0.007(2) 0.0030(19) 0.0037(19) 0.002(2)
C3 0.023(3) 0.030(3) 0.013(2) 0.001(2) 0.006(2) 0.009(3)
C4 0.015(3) 0.029(3) 0.022(3) 0.001(2) 0.006(2) 0.004(2)
C5 0.016(3) 0.017(3) 0.021(2) 0.002(2) 0.011(2) 0.002(2)
C6 0.016(3) 0.018(3) 0.020(2) 0.003(2) 0.009(2) -0.002(2)
C7 0.024(3) 0.015(3) 0.020(2) -0.002(2) 0.004(2) 0.003(2)
C8 0.010(2) 0.017(3) 0.066(3) 0.001(3) -0.002(2) -0.002(2)
C9 0.023(4) 0.018(4) 0.064(6) 0.000(4) -0.006(4) -0.003(3)
C9' 0.020(5) 0.020(6) 0.066(7) -0.003(6) 0.006(5) 0.000(4)
C10 0.012(3) 0.016(3) 0.018(2) 0.004(2) 0.003(2) -0.001(2)
C11 0.019(3) 0.007(3) 0.017(2) 0.0036(19) 0.001(2) 0.002(2)
C12 0.022(3) 0.018(3) 0.023(3) 0.001(2) -0.001(2) 0.003(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 O3W 2.104(3) . ?
In1 O1W 2.110(3) . ?
In1 O2W 2.111(3) . ?
In1 O1 2.154(3) . ?
In1 O6 2.160(3) . ?
In1 O7 2.178(3) . ?
In3 O3W 2.109(3) . ?
In3 O3W 2.109(3) 3_357 ?
In3 O5 2.168(3) . ?
In3 O5 2.168(3) 3_357 ?
In3 O3 2.174(3) 1_554 ?
In3 O3 2.174(3) 3_358 ?
In4 O1W 2.080(3) 3_458 ?
In4 O1W 2.080(3) . ?
In4 O8 2.166(4) . ?
In4 O8 2.166(4) 3_458 ?
In4 O2 2.176(3) 3_458 ?
In4 O2 2.176(3) . ?
O1 C1 1.254(5) . ?
O2 C1 1.267(5) . ?
O3 C6 1.281(6) . ?
O3 In3 2.174(3) 1_556 ?
O4 C6 1.231(6) . ?
O5 C7 1.258(6) . ?
O6 C7 1.251(6) . ?
O7 C10 1.257(6) . ?
O8 C10 1.262(6) . ?
O9 C5 1.358(6) . ?
O9 C2 1.366(5) . ?
O10 C8 1.360(6) . ?
O10 C8 1.360(6) 4_565 ?
O11 C11 1.372(5) 4_565 ?
O11 C11 1.372(5) . ?
C1 C2 1.461(7) . ?
C2 C3 1.341(7) . ?
C3 C4 1.410(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.327(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.503(6) . ?
C7 C8 1.467(7) . ?
C8 C9 1.394(11) . ?
C8 C9' 1.423(18) . ?
C9 C9 1.393(19) 4_565 ?
C9 H9A 0.9300 . ?
C9' C9' 1.40(3) 4_565 ?
C9' H9'A 0.9300 . ?
C10 C11 1.477(7) . ?
C11 C12 1.342(7) . ?
C12 C12 1.397(10) 4_565 ?
C12 H12A 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
O3W In1 O1W 92.04(13) . . ?
O3W In1 O2W 88.97(14) . . ?
O1W In1 O2W 98.67(15) . . ?
O3W In1 O1 93.56(13) . . ?
O1W In1 O1 90.03(14) . . ?
O2W In1 O1 170.85(16) . . ?
O3W In1 O6 92.75(12) . . ?
O1W In1 O6 171.04(13) . . ?
O2W In1 O6 88.98(15) . . ?
O1 In1 O6 82.12(13) . . ?
O3W In1 O7 175.64(13) . . ?
O1W In1 O7 91.83(13) . . ?
O2W In1 O7 88.47(15) . . ?
O1 In1 O7 88.43(14) . . ?
O6 In1 O7 83.68(12) . . ?
O3W In3 O3W 180.0 . 3_357 ?
O3W In3 O5 93.61(13) . . ?
O3W In3 O5 86.39(13) 3_357 . ?
O3W In3 O5 86.39(13) . 3_357 ?
O3W In3 O5 93.61(13) 3_357 3_357 ?
O5 In3 O5 180.00(7) . 3_357 ?
O3W In3 O3 88.44(12) . 1_554 ?
O3W In3 O3 91.56(12) 3_357 1_554 ?
O5 In3 O3 88.51(13) . 1_554 ?
O5 In3 O3 91.49(13) 3_357 1_554 ?
O3W In3 O3 91.56(12) . 3_358 ?
O3W In3 O3 88.44(12) 3_357 3_358 ?
O5 In3 O3 91.49(13) . 3_358 ?
O5 In3 O3 88.51(13) 3_357 3_358 ?
O3 In3 O3 180.000(1) 1_554 3_358 ?
O1W In4 O1W 180.000(1) 3_458 . ?
O1W In4 O8 91.11(13) 3_458 . ?
O1W In4 O8 88.89(13) . . ?
O1W In4 O8 88.89(13) 3_458 3_458 ?
O1W In4 O8 91.11(13) . 3_458 ?
O8 In4 O8 180.000(1) . 3_458 ?
O1W In4 O2 95.57(13) 3_458 3_458 ?
O1W In4 O2 84.43(13) . 3_458 ?
O8 In4 O2 88.94(14) . 3_458 ?
O8 In4 O2 91.06(14) 3_458 3_458 ?
O1W In4 O2 84.43(13) 3_458 . ?
O1W In4 O2 95.57(13) . . ?
O8 In4 O2 91.06(14) . . ?
O8 In4 O2 88.94(14) 3_458 . ?
O2 In4 O2 180.000(1) 3_458 . ?
In4 O1W In1 120.91(16) . . ?
In1 O3W In3 124.46(16) . . ?
C1 O1 In1 140.6(3) . . ?
C1 O2 In4 131.8(3) . . ?
C6 O3 In3 123.5(3) . 1_556 ?
C7 O5 In3 128.7(3) . . ?
C7 O6 In1 128.4(3) . . ?
C10 O7 In1 133.6(3) . . ?
C10 O8 In4 135.8(3) . . ?
C5 O9 C2 105.1(4) . . ?
C8 O10 C8 106.9(6) . 4_565 ?
C11 O11 C11 104.9(5) 4_565 . ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C2 114.7(4) . . ?
O2 C1 C2 120.0(4) . . ?
C3 C2 O9 110.1(4) . . ?
C3 C2 C1 131.2(4) . . ?
O9 C2 C1 118.6(4) . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
C5 C4 C3 105.6(4) . . ?
C5 C4 H4A 127.2 . . ?
C3 C4 H4A 127.2 . . ?
C4 C5 O9 112.0(4) . . ?
C4 C5 C6 131.2(5) . . ?
O9 C5 C6 116.7(4) . . ?
O4 C6 O3 127.1(4) . . ?
O4 C6 C5 117.2(4) . . ?
O3 C6 C5 115.6(4) . . ?
O6 C7 O5 127.8(5) . . ?
O6 C7 C8 117.9(5) . . ?
O5 C7 C8 114.3(5) . . ?
O10 C8 C9 108.6(6) . . ?
O10 C8 C9' 106.0(8) . . ?
C9 C8 C9' 44.6(8) . . ?
O10 C8 C7 118.5(5) . . ?
C9 C8 C7 130.6(6) . . ?
C9' C8 C7 126.2(9) . . ?
C9 C9 C8 106.5(5) 4_565 . ?
C9 C9 H9A 126.7 4_565 . ?
C8 C9 H9A 126.7 . . ?
C9' C9' C8 105.9(7) 4_565 . ?
C9' C9' H9'A 127.0 4_565 . ?
C8 C9' H9'A 127.0 . . ?
O7 C10 O8 126.5(5) . . ?
O7 C10 C11 118.9(4) . . ?
O8 C10 C11 114.6(4) . . ?
C12 C11 O11 110.7(4) . . ?
C12 C11 C10 132.0(4) . . ?
O11 C11 C10 116.9(4) . . ?
C11 C12 C12 106.8(3) . 4_565 ?
C11 C12 H12A 126.6 . . ?
C12 C12 H12A 126.6 4_565 . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.113
