# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1402651'
_audit_update_record             
;
2015-05-23 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C20.50 H14.50 Cd N1.50 O4.50'
_chemical_formula_sum            'C20.50 H14.50 Cd N1.50 O4.50'
_chemical_formula_weight         466.24

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.709(3)
_cell_length_b                   15.867(3)
_cell_length_c                   8.0026(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.96(3)
_cell_angle_gamma                90.00
_cell_volume                     1938.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1726
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2458
_exptl_absorpt_correction_T_max  0.4334
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7049
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.09
_reflns_number_total             1726
_reflns_number_gt                1495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0389P)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         1726
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cd1 Cd 0.5000 0.013757(18) 0.7500 0.03720(13) Uani 1 2 d S . .
O1 O 0.40351(16) 0.10760(16) 0.5818(3) 0.0662(7) Uani 1 1 d . . .
O2 O 0.39571(14) 0.00299(13) 0.3960(3) 0.0516(6) Uani 1 1 d . . .
N1 N 0.0000 0.3711(2) -0.2500 0.0347(8) Uani 1 2 d S . .
C1 C 0.06557(16) 0.32812(18) -0.1234(3) 0.0336(7) Uani 1 1 d . . .
H1 H 0.1103 0.3582 -0.0338 0.100 Uiso 1 1 calc . . .
C2 C 0.06999(15) 0.24062(18) -0.1194(3) 0.0300(6) Uani 1 1 d . . .
C3 C 0.0000 0.1971(2) -0.2500 0.0328(9) Uani 1 2 d S . .
H3 H 0.0000 0.1384 -0.2500 0.100 Uiso 1 2 calc S . .
C4 C 0.14724(16) 0.19716(17) 0.0197(3) 0.0321(6) Uani 1 1 d . . .
C5 C 0.19655(18) 0.23545(19) 0.1862(3) 0.0386(7) Uani 1 1 d . . .
H5 H 0.1814 0.2890 0.2104 0.100 Uiso 1 1 calc . . .
C6 C 0.26763(18) 0.1950(2) 0.3160(4) 0.0412(7) Uani 1 1 d . . .
H6 H 0.3001 0.2220 0.4260 0.100 Uiso 1 1 calc . . .
C7 C 0.29151(17) 0.11449(19) 0.2847(3) 0.0372(7) Uani 1 1 d . . .
C8 C 0.24309(19) 0.0764(2) 0.1183(4) 0.0483(8) Uani 1 1 d . . .
H8 H 0.2585 0.0229 0.0941 0.100 Uiso 1 1 calc . . .
C9 C 0.17206(19) 0.1172(2) -0.0121(4) 0.0445(8) Uani 1 1 d . . .
H9 H 0.1403 0.0907 -0.1231 0.100 Uiso 1 1 calc . . .
C10 C 0.36869(19) 0.0724(2) 0.4290(4) 0.0474(8) Uani 1 1 d . . .

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
Cd1 0.03249(18) 0.02185(18) 0.03450(17) 0.000 -0.00980(12) 0.000
O1 0.0573(15) 0.0619(17) 0.0454(12) 0.0085(11) -0.0142(11) 0.0187(12)
O2 0.0352(12) 0.0365(14) 0.0678(15) 0.0147(10) 0.0052(11) 0.0094(9)
N1 0.0290(16) 0.0268(19) 0.0320(15) 0.000 -0.0044(13) 0.000
C1 0.0278(13) 0.0274(17) 0.0313(13) -0.0010(11) -0.0027(11) -0.0020(11)
C2 0.0268(13) 0.0288(16) 0.0273(12) 0.0022(10) 0.0039(11) 0.0010(11)
C3 0.0254(18) 0.029(2) 0.0363(19) 0.000 0.0041(16) 0.000
C4 0.0252(13) 0.0271(16) 0.0343(13) 0.0035(11) 0.0021(11) 0.0011(11)
C5 0.0339(15) 0.0359(18) 0.0333(13) -0.0002(12) 0.0008(11) 0.0086(12)
C6 0.0320(15) 0.047(2) 0.0326(13) -0.0009(13) 0.0003(12) 0.0045(13)
C7 0.0297(14) 0.0362(18) 0.0355(14) 0.0089(12) 0.0028(12) 0.0044(12)
C8 0.0379(16) 0.0325(18) 0.0546(17) -0.0016(14) -0.0015(14) 0.0072(13)
C9 0.0377(16) 0.0362(19) 0.0417(15) -0.0066(13) -0.0021(13) 0.0047(13)
C10 0.0297(15) 0.046(2) 0.0523(18) 0.0179(15) 0.0020(14) 0.0044(14)

_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
Cd1 O1 2.206(2) 2_656 ?
Cd1 O1 2.206(2) . ?
Cd1 N1 2.264(3) 3_546 ?
Cd1 O2 2.475(3) 6_556 ?
Cd1 O2 2.475(3) 5_656 ?
O1 C10 1.251(4) . ?
O2 C10 1.259(4) . ?
O2 Cd1 2.475(3) 5_656 ?
N1 C1 1.338(3) 2_554 ?
N1 C1 1.338(3) . ?
N1 Cd1 2.264(3) 3_454 ?
C1 C2 1.390(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(3) . ?
C2 C4 1.488(3) . ?
C3 C2 1.395(3) 2_554 ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C4 C9 1.390(4) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(4) . ?
C7 C10 1.494(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 H9 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
O1 Cd1 O1 95.09(13) 2_656 . ?
O1 Cd1 N1 132.45(7) 2_656 3_546 ?
O1 Cd1 N1 132.45(7) . 3_546 ?
O1 Cd1 O2 105.34(9) 2_656 6_556 ?
O1 Cd1 O2 83.13(9) . 6_556 ?
N1 Cd1 O2 83.84(5) 3_546 6_556 ?
O1 Cd1 O2 83.13(9) 2_656 5_656 ?
O1 Cd1 O2 105.34(9) . 5_656 ?
N1 Cd1 O2 83.84(5) 3_546 5_656 ?
O2 Cd1 O2 167.67(10) 6_556 5_656 ?
C10 O1 Cd1 103.3(2) . . ?
C10 O2 Cd1 125.0(2) . 5_656 ?
C1 N1 C1 118.8(3) 2_554 . ?
C1 N1 Cd1 120.62(16) 2_554 3_454 ?
C1 N1 Cd1 120.62(16) . 3_454 ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 117.2(2) . . ?
C1 C2 C4 120.1(2) . . ?
C3 C2 C4 122.7(3) . . ?
C2 C3 C2 120.6(3) . 2_554 ?
C2 C3 H3 119.7 . . ?
C2 C3 H3 119.7 2_554 . ?
C5 C4 C9 118.0(2) . . ?
C5 C4 C2 120.8(2) . . ?
C9 C4 C2 121.2(2) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C10 122.1(3) . . ?
C6 C7 C10 119.5(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
O1 C10 O2 122.1(3) . . ?
O1 C10 C7 118.0(3) . . ?
O2 C10 C7 120.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1403645'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C69 H67 In3 N8 O23'
_chemical_formula_sum            'C69 H67 In3 N8 O23'
_chemical_formula_weight         1720.77

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           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   19.627(3)
_cell_length_b                   19.627(3)
_cell_length_c                   45.856(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     15298(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5208
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            25368
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.85
_reflns_number_total             3291
_reflns_number_gt                3068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0416P)²+13.7466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3291
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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 0.6667 0.436707(8) 0.5833 0.01816(8) Uani 1 2 d S . .
O1 O 0.48583(8) 0.73785(8) 0.45315(3) 0.0369(3) Uani 1 1 d . . .
O2 O 0.42741(9) 0.60708(8) 0.44828(3) 0.0389(3) Uani 1 1 d . . .
O3 O 0.6667 0.3333 0.5833 0.0189(5) Uani 1 6 d S . .
N1 N 0.6667 0.54997(10) 0.5833 0.0283(5) Uani 1 2 d S . .
C1 C 0.63195(13) 0.56734(11) 0.56198(4) 0.0359(5) Uani 1 1 d . . .
H1 H 0.6085 0.5314 0.5469 0.080 Uiso 1 1 calc . . .
C2 C 0.62915(15) 0.63659(12) 0.56121(5) 0.0467(6) Uani 1 1 d . . .
C3 C 0.6667 0.69027(15) 0.5833 0.0560(10) Uani 1 2 d S . .
H3 H 0.6667 0.7376 0.5833 0.080 Uiso 1 2 calc S . .
C4 C 0.58713(16) 0.64899(13) 0.53665(5) 0.0544(7) Uani 1 1 d . . .
C5 C 0.51598(17) 0.58486(14) 0.52702(6) 0.0614(8) Uani 1 1 d . . .
H5 H 0.4938 0.5372 0.5370 0.080 Uiso 1 1 calc . . .
C6 C 0.47918(16) 0.59286(15) 0.50273(6) 0.0567(7) Uani 1 1 d . . .
H6 H 0.4328 0.5501 0.4960 0.080 Uiso 1 1 calc . . .
C7 C 0.51126(14) 0.66502(12) 0.48814(5) 0.0425(5) Uani 1 1 d . . .
C8 C 0.5720(2) 0.72809(14) 0.50090(7) 0.0747(10) Uani 1 1 d . . .
H8 H 0.5892 0.7781 0.4934 0.080 Uiso 1 1 calc . . .
C9 C 0.6091(2) 0.71930(15) 0.52505(7) 0.0810(11) Uani 1 1 d . . .
H9 H 0.6507 0.7638 0.5335 0.080 Uiso 1 1 calc . . .
C10 C 0.47187(12) 0.67096(11) 0.46111(4) 0.0314(4) Uani 1 1 d . . .

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 0.02082(10) 0.01932(9) 0.01486(11) -0.00099(3) -0.00199(5) 0.01041(5)
O1 0.0444(8) 0.0299(7) 0.0338(7) -0.0005(6) -0.0191(6) 0.0166(6)
O2 0.0500(9) 0.0331(7) 0.0379(8) -0.0122(6) -0.0265(7) 0.0239(7)
O3 0.0153(8) 0.0153(8) 0.0261(14) 0.000 0.000 0.0077(4)
N1 0.0381(12) 0.0263(8) 0.0243(11) -0.0052(4) -0.0103(9) 0.0191(6)
C1 0.0534(12) 0.0292(10) 0.0275(10) -0.0092(8) -0.0199(9) 0.0225(9)
C2 0.0713(15) 0.0323(10) 0.0436(12) -0.0135(9) -0.0337(11) 0.0312(11)
C3 0.089(3) 0.0404(11) 0.0549(19) -0.0240(10) -0.0480(19) 0.0444(13)
C4 0.0861(18) 0.0370(11) 0.0499(13) -0.0199(10) -0.0481(13) 0.0383(12)
C5 0.0846(19) 0.0447(13) 0.0528(15) -0.0040(11) -0.0302(13) 0.0307(14)
C6 0.0679(16) 0.0473(13) 0.0504(14) -0.0077(11) -0.0275(12) 0.0254(12)
C7 0.0582(13) 0.0314(10) 0.0415(12) -0.0115(9) -0.0295(11) 0.0251(10)
C8 0.108(2) 0.0341(12) 0.0769(19) -0.0126(12) -0.0658(18) 0.0313(14)
C9 0.117(2) 0.0352(13) 0.086(2) -0.0221(13) -0.078(2) 0.0343(15)
C10 0.0341(10) 0.0326(10) 0.0288(10) -0.0047(8) -0.0126(8) 0.0177(8)

_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 2.0289(3) . ?
In1 O2 2.1592(13) 36 ?
In1 O2 2.1593(13) 19_666 ?
In1 O1 2.1763(12) 35_545 ?
In1 O1 2.1764(13) 21_656 ?
In1 N1 2.223(2) . ?
O1 C10 1.254(2) . ?
O1 In1 2.1764(12) 20_566 ?
O2 C10 1.259(2) . ?
O2 In1 2.1593(13) 19_666 ?
O3 In1 2.0289(3) 3_665 ?
O3 In1 2.0289(3) 2_655 ?
N1 C1 1.331(2) 18_655 ?
N1 C1 1.331(2) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(2) . ?
C2 C4 1.486(3) . ?
C3 C2 1.381(2) 18_655 ?
C3 H3 0.9300 . ?
C4 C9 1.333(3) . ?
C4 C5 1.404(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.349(3) . ?
C7 C10 1.496(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 H9 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
O3 In1 O2 91.69(4) . 36 ?
O3 In1 O2 91.69(4) . 19_666 ?
O2 In1 O2 176.62(7) 36 19_666 ?
O3 In1 O1 94.38(4) . 35_545 ?
O2 In1 O1 87.25(6) 36 35_545 ?
O2 In1 O1 92.50(6) 19_666 35_545 ?
O3 In1 O1 94.38(4) . 21_656 ?
O2 In1 O1 92.49(6) 36 21_656 ?
O2 In1 O1 87.24(6) 19_666 21_656 ?
O1 In1 O1 171.24(7) 35_545 21_656 ?
O3 In1 N1 180.000(1) . . ?
O2 In1 N1 88.31(4) 36 . ?
O2 In1 N1 88.31(4) 19_666 . ?
O1 In1 N1 85.62(4) 35_545 . ?
O1 In1 N1 85.62(4) 21_656 . ?
C10 O1 In1 129.13(12) . 20_566 ?
C10 O2 In1 137.65(12) . 19_666 ?
In1 O3 In1 120.0 3_665 2_655 ?
In1 O3 In1 120.0 3_665 . ?
In1 O3 In1 120.0 2_655 . ?
C1 N1 C1 118.4(2) 18_655 . ?
C1 N1 In1 120.80(11) 18_655 . ?
C1 N1 In1 120.80(11) . . ?
N1 C1 C2 123.07(17) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 117.47(19) . . ?
C3 C2 C4 124.05(19) . . ?
C1 C2 C4 118.48(17) . . ?
C2 C3 C2 120.5(3) 18_655 . ?
C2 C3 H3 119.8 18_655 . ?
C2 C3 H3 119.8 . . ?
C9 C4 C5 117.7(2) . . ?
C9 C4 C2 123.6(2) . . ?
C5 C4 C2 118.4(2) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C10 122.8(2) . . ?
C6 C7 C10 119.12(19) . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 122.0(2) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
O1 C10 O2 125.89(17) . . ?
O1 C10 C7 118.16(16) . . ?
O2 C10 C7 115.94(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.85
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.056
