# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1823434'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 In N0 O10 S'
_chemical_formula_weight         583.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

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

_cell_length_a                   14.5653(3)
_cell_length_b                   21.0484(5)
_cell_length_c                   23.9140(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7331.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4507
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      28.31

_exptl_crystal_description       columnar
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            31740
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.703
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4507
_reflns_number_gt                2122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 The hydrogen atom was added by geom(inferred from neighbouring sites) 
 , we have not use the diffraction between 2 theta 40 to 50 degree. We 
 used squeeze in this structure because the solvent disordered seriously. 
 The residual electron in the void are 831, the solvent in the structure is 
 (Me2NH2)?BDMF and H2O, and the total electron with these solvent is 1208, and 
 we also confirm these solvent in the void by TGA and EA analysis.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1518P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0876
_refine_ls_wR_factor_ref         0.2852
_refine_ls_wR_factor_gt          0.2662
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.0000 0.32876(3) 0.0358(3) Uani 1 2 d S T P . .
S1 S 0.0000 -0.2500 0.08690(12) 0.0480(9) Uani 1 2 d S T P . .
O1 O 0.2474(4) -0.0960(3) 0.2817(2) 0.0516(16) Uani 1 1 d . . . . .
O2 O 0.1430(5) -0.0226(3) 0.2630(3) 0.0509(17) Uani 1 1 d . . . . .
O3 O -0.0677(5) -0.2159(4) 0.0570(2) 0.073(2) Uani 1 1 d . . . . .
O4 O 0.3739(4) -0.0470(3) 0.3746(2) 0.0496(16) Uani 1 1 d . . . . .
O5 O 0.3298(4) 0.0484(3) 0.3963(2) 0.0467(16) Uani 1 1 d . . . . .
C1 C 0.1767(6) -0.0756(5) 0.2549(3) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.1356(6) -0.1195(4) 0.2111(3) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.1739(6) -0.1783(5) 0.1994(3) 0.051(2) Uani 1 1 d . . . . .
H3B H 0.2282 -0.1909 0.2167 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1302(7) -0.2180(6) 0.1618(4) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.1525 -0.2588 0.1557 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0543(5) -0.1975(4) 0.1336(3) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.0151(5) -0.1396(4) 0.1449(3) 0.041(2) Uani 1 1 d . . . . .
H6A H -0.0374 -0.1265 0.1259 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0547(6) -0.1010(5) 0.1848(3) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.0272 -0.0625 0.1942 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3784(6) 0.0028(5) 0.4054(3) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.4423(6) 0.0016(5) 0.4538(3) 0.0411(19) Uani 1 1 d . . . . .
C10 C 0.4941(7) -0.0522(5) 0.4669(4) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.4904 -0.0876 0.4438 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4504(6) 0.0543(5) 0.4875(4) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.4179 0.0911 0.4791 0.061 Uiso 1 1 calc R U . . .


_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 O5 2.236(6) . ?
In1 O5 2.236(6) 2 ?
In1 O2 2.264(6) 2 ?
In1 O2 2.264(6) . ?
In1 O1 2.313(7) 2 ?
In1 O1 2.313(7) . ?
In1 O4 2.331(6) . ?
In1 O4 2.331(6) 2 ?
S1 O3 1.413(7) 6_445 ?
S1 O3 1.413(7) . ?
S1 C5 1.760(8) 6_445 ?
S1 C5 1.760(8) . ?
O1 C1 1.285(10) . ?
O2 C1 1.233(11) . ?
O4 C8 1.284(11) . ?
O5 C8 1.212(11) . ?
C1 C2 1.520(11) . ?
C2 C3 1.387(12) . ?
C2 C7 1.391(11) . ?
C3 C4 1.383(13) . ?
C3 H3B 0.9300 . ?
C4 C5 1.364(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.373(12) . ?
C6 C7 1.380(11) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.486(11) . ?
C9 C11 1.375(12) . ?
C9 C10 1.396(12) . ?
C10 C11 1.359(11) 9_656 ?
C10 H10A 0.9300 . ?
C11 C10 1.359(11) 9_656 ?
C11 H11A 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
O5 In1 O5 87.5(3) . 2 ?
O5 In1 O2 92.7(2) . 2 ?
O5 In1 O2 162.8(2) 2 2 ?
O5 In1 O2 162.8(2) . . ?
O5 In1 O2 92.7(2) 2 . ?
O2 In1 O2 92.1(3) 2 . ?
O5 In1 O1 86.8(2) . 2 ?
O5 In1 O1 139.3(2) 2 2 ?
O2 In1 O1 57.8(2) 2 2 ?
O2 In1 O1 81.8(2) . 2 ?
O5 In1 O1 139.3(2) . . ?
O5 In1 O1 86.8(2) 2 . ?
O2 In1 O1 81.8(2) 2 . ?
O2 In1 O1 57.8(2) . . ?
O1 In1 O1 121.8(3) 2 . ?
O5 In1 O4 56.7(2) . . ?
O5 In1 O4 82.5(2) 2 . ?
O2 In1 O4 83.3(2) 2 . ?
O2 In1 O4 140.3(2) . . ?
O1 In1 O4 125.9(2) 2 . ?
O1 In1 O4 82.6(2) . . ?
O5 In1 O4 82.5(2) . 2 ?
O5 In1 O4 56.7(2) 2 2 ?
O2 In1 O4 140.3(2) 2 2 ?
O2 In1 O4 83.3(2) . 2 ?
O1 In1 O4 82.6(2) 2 2 ?
O1 In1 O4 125.9(2) . 2 ?
O4 In1 O4 124.0(3) . 2 ?
O3 S1 O3 119.3(6) 6_445 . ?
O3 S1 C5 108.4(4) 6_445 6_445 ?
O3 S1 C5 109.1(4) . 6_445 ?
O3 S1 C5 109.1(4) 6_445 . ?
O3 S1 C5 108.4(4) . . ?
C5 S1 C5 101.2(5) 6_445 . ?
C1 O1 In1 87.9(6) . . ?
C1 O2 In1 91.4(5) . . ?
C8 O4 In1 87.9(5) . . ?
C8 O5 In1 94.2(5) . . ?
O2 C1 O1 122.9(8) . . ?
O2 C1 C2 120.0(8) . . ?
O1 C1 C2 117.1(9) . . ?
C3 C2 C7 120.0(8) . . ?
C3 C2 C1 121.5(8) . . ?
C7 C2 C1 118.4(8) . . ?
C4 C3 C2 119.0(9) . . ?
C4 C3 H3B 120.5 . . ?
C2 C3 H3B 120.5 . . ?
C5 C4 C3 120.2(10) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 S1 118.6(8) . . ?
C6 C5 S1 119.6(6) . . ?
C5 C6 C7 118.9(7) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C6 C7 C2 120.2(9) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
O5 C8 O4 120.9(8) . . ?
O5 C8 C9 121.3(9) . . ?
O4 C8 C9 117.8(9) . . ?
C11 C9 C10 118.5(8) . . ?
C11 C9 C8 119.7(9) . . ?
C10 C9 C8 121.8(9) . . ?
C11 C10 C9 121.9(8) 9_656 . ?
C11 C10 H10A 119.1 9_656 . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C9 119.6(9) 9_656 . ?
C10 C11 H11A 120.2 9_656 . ?
C9 C11 H11A 120.2 . . ?

_refine_diff_density_max         1.695
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.197



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1823437'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 In N O10 S'
_chemical_formula_weight         597.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

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

_cell_length_a                   15.0622(4)
_cell_length_b                   20.9202(6)
_cell_length_c                   23.4817(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7399.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4594
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      28.33

_exptl_crystal_description       LUMP
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            32876
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4594
_reflns_number_gt                2034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 We used squeeze in this structure because the solvent disordered seriously. 
 The residual electron in the void are 945, the solvent in the structure is 
 (Me2NH2)?BDMF and H2O, and the total electron with these solvent is 1088, 
 and we also confirm these solvent in the void by TGA and EA analysis. 
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4594
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.2500 0.0000 0.33009(2) 0.04648(18) Uani 1 2 d S T P . .
S1 S 0.0000 -0.2500 0.08531(8) 0.0612(5) Uani 1 2 d S T P . .
O1 O 0.2439(2) -0.09584(18) 0.28148(15) 0.0682(10) Uani 1 1 d . . . . .
O2 O 0.1448(2) -0.02186(17) 0.26341(14) 0.0634(10) Uani 1 1 d . . . . .
O3 O -0.0665(3) -0.21413(16) 0.05504(14) 0.0783(12) Uani 1 1 d . . . . .
O4 O 0.3653(2) -0.05092(17) 0.37703(14) 0.0629(10) Uani 1 1 d . . . . .
O5 O 0.3314(2) 0.04772(16) 0.39682(14) 0.0601(9) Uani 1 1 d . . . . .
C1 C 0.1767(4) -0.0760(3) 0.2543(2) 0.0561(13) Uani 1 1 d . . . . .
C2 C 0.1348(3) -0.1195(2) 0.2119(2) 0.0537(13) Uani 1 1 d . . . . .
C3 C 0.1716(4) -0.1782(2) 0.1985(2) 0.0647(15) Uani 1 1 d . . . . .
H3B H 0.2239 -0.1909 0.2162 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1323(4) -0.2175(2) 0.1600(2) 0.0668(15) Uani 1 1 d . . . . .
H4A H 0.1570 -0.2572 0.1518 0.080 Uiso 1 1 calc R U . . .
C5 C 0.0534(3) -0.1974(2) 0.13254(19) 0.0491(12) Uani 1 1 d . . . . .
C6 C 0.0161(3) -0.1395(2) 0.14555(19) 0.0547(13) Uani 1 1 d . . . . .
H6A H -0.0363 -0.1268 0.1279 0.066 Uiso 1 1 calc R U . . .
C7 C 0.0559(4) -0.1003(2) 0.1844(2) 0.0623(15) Uani 1 1 d . . . . .
H7A H 0.0309 -0.0607 0.1928 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3765(3) -0.0016(3) 0.40697(19) 0.0516(12) Uani 1 1 d . . . . .
C9 C 0.4409(3) -0.0014(3) 0.45472(18) 0.0506(11) Uani 1 1 d . . . . .
C10 C 0.4882(4) -0.0570(2) 0.4694(2) 0.0608(14) Uani 1 1 d . . . . .
C11 C 0.4537(3) 0.0544(2) 0.4843(2) 0.0569(14) Uani 1 1 d . . . . .
H11A H 0.4232 0.0910 0.4734 0.068 Uiso 1 1 calc R U . . .
N1 N 0.4785(7) -0.1159(4) 0.4430(4) 0.089(3) Uani 0.5 1 d . . P . .
H1A H 0.5075 -0.1485 0.4553 0.107 Uiso 0.5 1 calc R U P . .
H1B H 0.4434 -0.1198 0.4143 0.107 Uiso 0.5 1 calc R U P . .


_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 O5 2.226(3) 2 ?
In1 O5 2.226(3) . ?
In1 O2 2.275(3) . ?
In1 O2 2.275(3) 2 ?
In1 O1 2.309(3) 2 ?
In1 O1 2.309(3) . ?
In1 O4 2.317(3) . ?
In1 O4 2.317(3) 2 ?
S1 O3 1.440(4) . ?
S1 O3 1.440(4) 6_445 ?
S1 C5 1.758(5) . ?
S1 C5 1.758(5) 6_445 ?
O1 C1 1.267(6) . ?
O2 C1 1.249(6) . ?
O4 C8 1.260(5) . ?
O5 C8 1.258(5) . ?
C1 C2 1.491(6) . ?
C2 C3 1.383(6) . ?
C2 C7 1.411(7) . ?
C3 C4 1.357(7) . ?
C3 H3B 0.9300 . ?
C4 C5 1.417(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.370(6) . ?
C6 C7 1.365(6) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.483(6) . ?
C9 C11 1.372(6) . ?
C9 C10 1.407(6) . ?
C10 N1 1.387(8) . ?
C10 C11 1.396(6) 9_656 ?
C11 C10 1.396(6) 9_656 ?
C11 H11A 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?

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
O5 In1 O5 90.51(18) 2 . ?
O5 In1 O2 90.61(13) 2 . ?
O5 In1 O2 163.45(13) . . ?
O5 In1 O2 163.45(13) 2 2 ?
O5 In1 O2 90.61(13) . 2 ?
O2 In1 O2 92.99(18) . 2 ?
O5 In1 O1 139.40(13) 2 2 ?
O5 In1 O1 86.38(12) . 2 ?
O2 In1 O1 82.06(13) . 2 ?
O2 In1 O1 57.15(12) 2 2 ?
O5 In1 O1 86.38(12) 2 . ?
O5 In1 O1 139.39(13) . . ?
O2 In1 O1 57.15(12) . . ?
O2 In1 O1 82.06(13) 2 . ?
O1 In1 O1 120.75(18) 2 . ?
O5 In1 O4 82.64(13) 2 . ?
O5 In1 O4 57.20(12) . . ?
O2 In1 O4 139.26(13) . . ?
O2 In1 O4 84.11(13) 2 . ?
O1 In1 O4 127.22(13) 2 . ?
O1 In1 O4 82.28(13) . . ?
O5 In1 O4 57.20(12) 2 2 ?
O5 In1 O4 82.63(13) . 2 ?
O2 In1 O4 84.11(13) . 2 ?
O2 In1 O4 139.26(13) 2 2 ?
O1 In1 O4 82.28(13) 2 2 ?
O1 In1 O4 127.22(13) . 2 ?
O4 In1 O4 123.18(17) . 2 ?
O3 S1 O3 120.8(3) . 6_445 ?
O3 S1 C5 107.7(2) . . ?
O3 S1 C5 108.6(2) 6_445 . ?
O3 S1 C5 108.6(2) . 6_445 ?
O3 S1 C5 107.7(2) 6_445 6_445 ?
C5 S1 C5 101.8(3) . 6_445 ?
C1 O1 In1 89.8(3) . . ?
C1 O2 In1 91.8(3) . . ?
C8 O4 In1 89.4(3) . . ?
C8 O5 In1 93.6(3) . . ?
O2 C1 O1 121.3(5) . . ?
O2 C1 C2 120.3(5) . . ?
O1 C1 C2 118.4(5) . . ?
C3 C2 C7 119.2(5) . . ?
C3 C2 C1 121.6(5) . . ?
C7 C2 C1 119.2(5) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3B 119.6 . . ?
C2 C3 H3B 119.6 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 S1 120.5(4) . . ?
C4 C5 S1 119.1(4) . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 120.2(5) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
O5 C8 O4 119.6(4) . . ?
O5 C8 C9 119.7(5) . . ?
O4 C8 C9 120.7(5) . . ?
C11 C9 C10 120.5(4) . . ?
C11 C9 C8 118.4(5) . . ?
C10 C9 C8 121.0(5) . . ?
N1 C10 C11 116.7(6) . 9_656 ?
N1 C10 C9 124.8(6) . . ?
C11 C10 C9 118.4(4) 9_656 . ?
C9 C11 C10 121.1(5) . 9_656 ?
C9 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 9_656 . ?
C10 N1 H1A 120.0 . . ?
C10 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1823435'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 In O12 S2'
_chemical_formula_weight         723.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2971(2)
_cell_length_b                   12.0993(3)
_cell_length_c                   21.0277(5)
_cell_angle_alpha                78.6910(10)
_cell_angle_beta                 85.1390(10)
_cell_angle_gamma                84.4750(10)
_cell_volume                     1807.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8920
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      28.28

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            32279
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8920
_reflns_number_gt                7521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
We have check this structure again and we add the hydrogen atom by 
difference Fourier map. 

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.0610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8920
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.59933(2) 0.41007(2) 0.28215(2) 0.02709(5) Uani 1 1 d . . . . .
O1 O 0.32191(18) 0.46566(11) 0.31474(6) 0.0332(3) Uani 1 1 d . . . . .
S1 S -0.21909(6) 0.74033(4) 0.51695(2) 0.02707(10) Uani 1 1 d . . . . .
C1 C 0.3719(3) 0.51354(15) 0.35818(9) 0.0298(4) Uani 1 1 d . . . . .
O2 O 0.53972(18) 0.51582(12) 0.36538(7) 0.0389(3) Uani 1 1 d . . . . .
S2 S 1.30534(7) 0.89885(4) 0.05872(2) 0.03022(11) Uani 1 1 d . . . . .
C2 C 0.2255(2) 0.56715(14) 0.39942(8) 0.0277(4) Uani 1 1 d . . . . .
O3 O -0.38408(18) 0.68249(11) 0.52451(7) 0.0358(3) Uani 1 1 d . . . . .
C3 C 0.2740(3) 0.61266(16) 0.45102(10) 0.0337(4) Uani 1 1 d . . . . .
O4 O -0.14113(19) 0.76188(11) 0.57333(6) 0.0358(3) Uani 1 1 d . . . . .
C4 C 0.1377(3) 0.66423(16) 0.48797(9) 0.0327(4) Uani 1 1 d . . . . .
O5 O -0.5154(2) 1.22737(12) 0.32432(7) 0.0441(4) Uani 1 1 d . . . . .
C5 C -0.0451(2) 0.66896(14) 0.47281(8) 0.0267(4) Uani 1 1 d . . . . .
O6 O -0.2574(2) 1.27551(11) 0.35213(7) 0.0388(3) Uani 1 1 d . . . . .
C6 C -0.0940(3) 0.62156(16) 0.42262(9) 0.0327(4) Uani 1 1 d . . . . .
O7 O 0.87153(18) 0.48963(11) 0.26345(6) 0.0340(3) Uani 1 1 d . . . . .
C7 C 0.0427(3) 0.57045(16) 0.38589(9) 0.0333(4) Uani 1 1 d . . . . .
O8 O 0.63557(18) 0.57834(12) 0.21254(7) 0.0398(3) Uani 1 1 d . . . . .
C8 C -0.2635(3) 0.87308(14) 0.46467(8) 0.0282(4) Uani 1 1 d . . . . .
O9 O 1.2033(2) 1.00683(11) 0.04299(7) 0.0393(3) Uani 1 1 d . . . . .
C9 C -0.4370(3) 0.90470(16) 0.44246(10) 0.0358(4) Uani 1 1 d . . . . .
O10 O 1.47724(19) 0.89060(12) 0.08792(7) 0.0406(3) Uani 1 1 d . . . . .
C10 C -0.4722(3) 1.01161(17) 0.40620(10) 0.0370(4) Uani 1 1 d . . . . .
O11 O 1.5524(3) 0.63364(13) -0.19372(7) 0.0563(4) Uani 1 1 d . . . . .
C11 C -0.3348(3) 1.08636(15) 0.39272(9) 0.0305(4) Uani 1 1 d . . . . .
O12 O 1.2614(3) 0.68411(14) -0.20881(8) 0.0562(4) Uani 1 1 d . U . . .
C12 C -0.1605(3) 1.05257(16) 0.41445(10) 0.0386(5) Uani 1 1 d . . . . .
C13 C -0.1244(3) 0.94549(16) 0.45031(10) 0.0381(5) Uani 1 1 d . . . . .
C14 C -0.3731(3) 1.20341(16) 0.35390(9) 0.0337(4) Uani 1 1 d . . . . .
C15 C 0.8044(3) 0.57080(15) 0.22222(9) 0.0301(4) Uani 1 1 d . . . . .
C16 C 0.9292(3) 0.65439(16) 0.18436(9) 0.0314(4) Uani 1 1 d . . . . .
C17 C 0.8539(3) 0.74900(17) 0.14310(10) 0.0402(5) Uani 1 1 d . . . . .
C18 C 0.9677(3) 0.82565(17) 0.10561(10) 0.0403(5) Uani 1 1 d . . . . .
C19 C 1.1579(3) 0.80470(15) 0.10953(9) 0.0304(4) Uani 1 1 d . . . . .
C20 C 1.2342(3) 0.71134(18) 0.14991(10) 0.0391(5) Uani 1 1 d . . . . .
C21 C 1.1174(3) 0.63599(17) 0.18813(10) 0.0394(5) Uani 1 1 d . . . . .
C22 C 1.3417(3) 0.84067(16) -0.01268(9) 0.0335(4) Uani 1 1 d . . . . .
C23 C 1.5093(3) 0.7858(2) -0.02751(11) 0.0483(6) Uani 1 1 d . . . . .
C24 C 1.5297(3) 0.7370(2) -0.08249(12) 0.0537(6) Uani 1 1 d . . . . .
C25 C 1.3849(3) 0.74191(18) -0.12045(10) 0.0436(5) Uani 1 1 d . . . . .
C26 C 1.2186(4) 0.7999(2) -0.10607(11) 0.0523(6) Uani 1 1 d . . . . .
C27 C 1.1972(3) 0.8501(2) -0.05206(11) 0.0471(5) Uani 1 1 d . . . . .
C28 C 1.4018(4) 0.68255(19) -0.17801(10) 0.0468(5) Uani 1 1 d . U . . .
H3 H 0.4024 0.6004 0.4658 0.050 Uiso 1 1 d . . . . .
H17 H 0.7234 0.7569 0.1386 0.050 Uiso 1 1 d . . . . .
H21 H 1.1780 0.5633 0.2139 0.050 Uiso 1 1 d . . . . .
H18 H 0.9228 0.8967 0.0773 0.050 Uiso 1 1 d . . . . .
H7 H 0.0108 0.5332 0.3510 0.050 Uiso 1 1 d . . . . .
H13 H -0.0097 0.9155 0.4658 0.050 Uiso 1 1 d . . . . .
H10 H -0.5915 1.0398 0.3930 0.050 Uiso 1 1 d . . . . .
H12 H -0.0531 1.1050 0.4057 0.050 Uiso 1 1 d . . . . .
H6 H -0.2171 0.6145 0.4154 0.050 Uiso 1 1 d . . . . .
H4 H 0.1743 0.6988 0.5206 0.050 Uiso 1 1 d . . . . .
H20 H 1.3651 0.6986 0.1542 0.050 Uiso 1 1 d . . . . .
H9 H -0.5448 0.8574 0.4547 0.050 Uiso 1 1 d . . . . .
H23 H 1.6068 0.7876 0.0002 0.050 Uiso 1 1 d . . . . .
H27 H 1.0728 0.8868 -0.0401 0.050 Uiso 1 1 d . . . . .
H26 H 1.1165 0.8022 -0.1374 0.050 Uiso 1 1 d . . . . .
H24 H 1.6429 0.6818 -0.0920 0.050 Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.1688(13) . ?
In1 O6 2.2142(13) 1_645 ?
In1 O12 2.2159(15) 2_765 ?
In1 O7 2.2614(13) . ?
In1 O8 2.2863(13) . ?
In1 O2 2.3518(14) . ?
In1 O11 2.4104(17) 2_765 ?
In1 O5 2.4158(14) 1_645 ?
O1 C1 1.268(2) . ?
S1 O3 1.4320(13) . ?
S1 O4 1.4358(14) . ?
S1 C5 1.7671(18) . ?
S1 C8 1.7779(18) . ?
C1 O2 1.250(2) . ?
C1 C2 1.498(3) . ?
S2 O10 1.4292(15) . ?
S2 O9 1.4336(14) . ?
S2 C22 1.7695(19) . ?
S2 C19 1.7778(18) . ?
C2 C7 1.383(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.387(3) . ?
C3 H3 1.0003 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9393 . ?
O5 C14 1.237(2) . ?
O5 In1 2.4159(14) 1_465 ?
C5 C6 1.382(3) . ?
O6 C14 1.265(2) . ?
O6 In1 2.2143(13) 1_465 ?
C6 C7 1.382(3) . ?
C6 H6 0.9382 . ?
O7 C15 1.266(2) . ?
C7 H7 0.9871 . ?
O8 C15 1.257(2) . ?
C8 C13 1.380(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.379(3) . ?
C9 H9 1.0036 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9479 . ?
O11 C28 1.248(3) . ?
O11 In1 2.4104(17) 2_765 ?
C11 C12 1.385(3) . ?
C11 C14 1.503(3) . ?
O12 C28 1.254(3) . ?
O12 In1 2.2159(15) 2_765 ?
C12 C13 1.379(3) . ?
C12 H12 1.0374 . ?
C13 H13 0.9378 . ?
C15 C16 1.491(2) . ?
C16 C21 1.377(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.386(3) . ?
C17 H17 0.9589 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9894 . ?
C19 C20 1.375(3) . ?
C20 C21 1.397(3) . ?
C20 H20 0.9615 . ?
C21 H21 1.0206 . ?
C22 C23 1.376(3) . ?
C22 C27 1.377(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9617 . ?
C24 C25 1.367(3) . ?
C24 H24 1.0427 . ?
C25 C26 1.383(3) . ?
C25 C28 1.515(3) . ?
C26 C27 1.381(3) . ?
C26 H26 1.0302 . ?
C27 H27 1.0064 . ?

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 In1 O6 115.07(5) . 1_645 ?
O1 In1 O12 138.97(6) . 2_765 ?
O6 In1 O12 83.82(6) 1_645 2_765 ?
O1 In1 O7 134.57(5) . . ?
O6 In1 O7 86.19(5) 1_645 . ?
O12 In1 O7 79.57(6) 2_765 . ?
O1 In1 O8 92.33(5) . . ?
O6 In1 O8 143.53(5) 1_645 . ?
O12 In1 O8 90.82(6) 2_765 . ?
O7 In1 O8 57.39(5) . . ?
O1 In1 O2 57.51(5) . . ?
O6 In1 O2 88.40(5) 1_645 . ?
O12 In1 O2 163.49(6) 2_765 . ?
O7 In1 O2 85.42(5) . . ?
O8 In1 O2 86.80(5) . . ?
O1 In1 O11 83.62(5) . 2_765 ?
O6 In1 O11 121.32(5) 1_645 2_765 ?
O12 In1 O11 56.15(6) 2_765 2_765 ?
O7 In1 O11 120.50(5) . 2_765 ?
O8 In1 O11 83.47(5) . 2_765 ?
O2 In1 O11 139.45(5) . 2_765 ?
O1 In1 O5 81.08(5) . 1_645 ?
O6 In1 O5 56.02(5) 1_645 1_645 ?
O12 In1 O5 81.06(6) 2_765 1_645 ?
O7 In1 O5 139.04(5) . 1_645 ?
O8 In1 O5 158.20(5) . 1_645 ?
O2 In1 O5 106.52(5) . 1_645 ?
O11 In1 O5 75.19(5) 2_765 1_645 ?
C1 O1 In1 95.22(11) . . ?
O3 S1 O4 119.59(8) . . ?
O3 S1 C5 109.52(8) . . ?
O4 S1 C5 108.00(9) . . ?
O3 S1 C8 107.48(9) . . ?
O4 S1 C8 107.25(8) . . ?
C5 S1 C8 103.88(8) . . ?
O2 C1 O1 119.97(17) . . ?
O2 C1 C2 121.75(17) . . ?
O1 C1 C2 118.27(17) . . ?
C1 O2 In1 87.26(11) . . ?
O10 S2 O9 119.60(9) . . ?
O10 S2 C22 108.63(9) . . ?
O9 S2 C22 108.10(9) . . ?
O10 S2 C19 108.54(9) . . ?
O9 S2 C19 107.92(9) . . ?
C22 S2 C19 102.76(9) . . ?
C7 C2 C3 120.64(17) . . ?
C7 C2 C1 119.36(17) . . ?
C3 C2 C1 120.00(17) . . ?
C4 C3 C2 119.48(18) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 119.11(17) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 122.7 . . ?
C14 O5 In1 86.90(12) . 1_465 ?
C6 C5 C4 121.50(17) . . ?
C6 C5 S1 118.84(14) . . ?
C4 C5 S1 119.64(14) . . ?
C14 O6 In1 95.55(12) . 1_465 ?
C5 C6 C7 119.08(17) . . ?
C5 C6 H6 122.8 . . ?
C7 C6 H6 117.7 . . ?
C15 O7 In1 91.74(11) . . ?
C6 C7 C2 120.16(17) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 119.2 . . ?
C15 O8 In1 90.80(11) . . ?
C13 C8 C9 121.28(17) . . ?
C13 C8 S1 118.49(15) . . ?
C9 C8 S1 120.12(14) . . ?
C10 C9 C8 119.07(18) . . ?
C10 C9 H9 116.7 . . ?
C8 C9 H9 123.9 . . ?
C9 C10 C11 120.26(19) . . ?
C9 C10 H10 122.4 . . ?
C11 C10 H10 117.1 . . ?
C28 O11 In1 86.68(15) . 2_765 ?
C12 C11 C10 119.89(17) . . ?
C12 C11 C14 119.65(17) . . ?
C10 C11 C14 120.45(18) . . ?
C28 O12 In1 95.53(14) . 2_765 ?
C13 C12 C11 120.02(18) . . ?
C13 C12 H12 117.0 . . ?
C11 C12 H12 123.0 . . ?
C12 C13 C8 119.44(19) . . ?
C12 C13 H13 125.3 . . ?
C8 C13 H13 115.3 . . ?
O5 C14 O6 121.38(18) . . ?
O5 C14 C11 119.90(19) . . ?
O6 C14 C11 118.73(18) . . ?
O8 C15 O7 119.90(16) . . ?
O8 C15 C16 121.01(16) . . ?
O7 C15 C16 119.06(17) . . ?
C21 C16 C17 120.21(17) . . ?
C21 C16 C15 120.45(17) . . ?
C17 C16 C15 119.29(17) . . ?
C18 C17 C16 120.31(18) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 118.56(18) . . ?
C17 C18 H18 124.3 . . ?
C19 C18 H18 117.1 . . ?
C20 C19 C18 121.77(16) . . ?
C20 C19 S2 119.32(14) . . ?
C18 C19 S2 118.87(14) . . ?
C19 C20 C21 118.89(18) . . ?
C19 C20 H20 121.9 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 120.24(18) . . ?
C16 C21 H21 122.2 . . ?
C20 C21 H21 117.1 . . ?
C23 C22 C27 121.22(19) . . ?
C23 C22 S2 120.49(17) . . ?
C27 C22 S2 118.28(15) . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 H23 116.8 . . ?
C24 C23 H23 124.4 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 115.6 . . ?
C23 C24 H24 122.8 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 C28 121.0(2) . . ?
C26 C25 C28 118.8(2) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 124.0 . . ?
C25 C26 H26 116.3 . . ?
C22 C27 C26 119.4(2) . . ?
C22 C27 H27 121.2 . . ?
C26 C27 H27 119.1 . . ?
O11 C28 O12 121.6(2) . . ?
O11 C28 C25 120.1(2) . . ?
O12 C28 C25 118.3(2) . . ?


_refine_diff_density_max         0.465
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.060


# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: The void was actully exisit in our structure and 
          can be measured by NLDFT method.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1823436'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H40 Cl2 In3 O20'
_chemical_formula_weight         1616.38

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   29.6876(5)
_cell_length_b                   33.7481(5)
_cell_length_c                   9.44870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9466.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16405
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      66.32

_exptl_crystal_description       paller
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             3204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    6.755
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7754
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            63058
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         66.320
_diffrn_reflns_theta_full        66.320
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             16405
_reflns_number_gt                14469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1703P)²+0.0610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 5795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16405
_refine_ls_number_parameters     856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.2044
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.52230(3) 0.26635(2) 0.99740(8) 0.0408(2) Uani 1 1 d . . . . .
In2 In 0.70249(3) 0.88559(2) 0.34331(8) 0.0442(2) Uani 1 1 d . . . . .
In3 In 0.74686(3) 0.62609(2) 1.66565(9) 0.0449(2) Uani 1 1 d . . . . .
Cl1 Cl 0.77701(15) 0.88728(15) 0.2476(5) 0.0793(11) Uani 1 1 d . . . . .
Cl2 Cl 0.82178(15) 0.63348(17) 1.7520(6) 0.0868(13) Uani 1 1 d . . . . .
O1 O 0.6872(3) 0.5942(2) 1.5809(10) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.7494(3) 0.5610(2) 1.6153(10) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.5216(4) 0.3283(3) 1.0880(11) 0.063(2) Uani 1 1 d . . . . .
O4 O 0.5860(3) 0.3010(3) 1.0458(12) 0.063(3) Uani 1 1 d . . . . .
O5 O 0.7379(4) 0.6789(3) 1.5388(10) 0.069(3) Uani 1 1 d . . . . .
O6 O 0.7709(4) 0.6320(4) 1.4156(12) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.7286(4) 0.8871(3) 0.6013(12) 0.065(3) Uani 1 1 d . . . . .
O8 O 0.7071(4) 0.8352(3) 0.4814(11) 0.063(2) Uani 1 1 d . . . . .
O9 O 0.6973(3) 0.9489(2) 0.3817(10) 0.051(2) Uani 1 1 d . . . . .
O10 O 0.6385(3) 0.9139(3) 0.4467(10) 0.056(2) Uani 1 1 d . . . . .
O11 O 0.6727(5) 0.9039(3) 0.1110(12) 0.075(3) Uani 1 1 d . . . . .
O12 O 0.6651(4) 0.8454(3) 0.2090(9) 0.060(2) Uani 1 1 d . . . . .
O13 O 0.7230(5) 0.6015(4) 1.8980(13) 0.079(3) Uani 1 1 d . . . . .
O14 O 0.7024(4) 0.6582(3) 1.8088(9) 0.060(2) Uani 1 1 d . . . . .
O15 O 0.4689(4) 0.2825(4) 0.8555(11) 0.078(3) Uani 1 1 d . . . . .
O16 O 0.5287(5) 0.2966(5) 0.7497(14) 0.098(5) Uani 1 1 d . . . . .
O17 O 0.4644(3) 0.2515(3) 1.1368(9) 0.050(2) Uani 1 1 d . . . . .
O18 O 0.5309(3) 0.2421(3) 1.2263(10) 0.061(2) Uani 1 1 d . . . . .
O19 O 0.5738(5) 0.2255(4) 0.9007(15) 0.089(4) Uani 1 1 d . . . . .
O20 O 0.5090(4) 0.1992(4) 0.9477(14) 0.087(4) Uani 1 1 d . . . . .
C1 C 0.6878(5) 0.5268(3) 1.5049(16) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.6456(6) 0.5297(5) 1.443(2) 0.084(6) Uani 1 1 d . . . . .
H2A H 0.6298 0.5536 1.4453 0.101 Uiso 1 1 calc R U . . .
C3 C 0.6279(6) 0.4981(5) 1.380(2) 0.083(5) Uani 1 1 d . . . . .
H3A H 0.5997 0.5006 1.3381 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6495(5) 0.4610(4) 1.375(2) 0.071(5) Uani 1 1 d . . . . .
C5 C 0.6920(6) 0.4583(5) 1.436(2) 0.074(5) Uani 1 1 d . . . . .
H5A H 0.7079 0.4346 1.4325 0.089 Uiso 1 1 calc R U . . .
C6 C 0.7101(5) 0.4908(4) 1.501(2) 0.067(4) Uani 1 1 d . . . . .
H6A H 0.7382 0.4886 1.5443 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6285(5) 0.4260(4) 1.302(2) 0.078(6) Uani 1 1 d . . . . .
C8 C 0.5817(6) 0.4228(5) 1.301(3) 0.091(7) Uani 1 1 d . . . . .
H8A H 0.5641 0.4419 1.3453 0.109 Uiso 1 1 calc R U . . .
C9 C 0.5611(6) 0.3900(5) 1.2316(19) 0.069(4) Uani 1 1 d . . . . .
H9A H 0.5299 0.3876 1.2312 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5865(5) 0.3629(4) 1.167(2) 0.067(4) Uani 1 1 d . . . . .
C11 C 0.6324(6) 0.3671(5) 1.159(2) 0.076(5) Uani 1 1 d . . . . .
H11A H 0.6501 0.3495 1.1076 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7086(4) 0.5627(4) 1.5716(13) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.5621(6) 0.3293(4) 1.0944(16) 0.062(4) Uani 1 1 d . . . . .
C14 C 0.7517(5) 0.6935(4) 1.2976(13) 0.055(3) Uani 1 1 d . . . . .
C15 C 0.7292(5) 0.7295(4) 1.3122(15) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.7165 0.7369 1.3982 0.073 Uiso 1 1 calc R U . . .
C16 C 0.7265(5) 0.7541(4) 1.1944(14) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.7104 0.7776 1.2019 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7463(5) 0.7451(4) 1.0690(13) 0.051(3) Uani 1 1 d . . . . .
C18 C 0.7696(5) 0.7090(4) 1.0563(14) 0.055(3) Uani 1 1 d . . . . .
H18A H 0.7834 0.7024 0.9711 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7721(5) 0.6832(4) 1.1695(16) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.7873 0.6593 1.1607 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7411(5) 0.7724(4) 0.9464(13) 0.048(3) Uani 1 1 d . . . . .
C21 C 0.7486(5) 0.8122(4) 0.9593(14) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.7585 0.8221 1.0456 0.069 Uiso 1 1 calc R U . . .
C22 C 0.7419(4) 0.8377(3) 0.8492(14) 0.050(3) Uani 1 1 d . . . . .
H22A H 0.7465 0.8647 0.8622 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7282(4) 0.8234(4) 0.7168(13) 0.048(3) Uani 1 1 d . . . . .
C24 C 0.7209(5) 0.7835(4) 0.7021(14) 0.056(3) Uani 1 1 d . . . . .
H24A H 0.7116 0.7735 0.6152 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7272(5) 0.7584(4) 0.8122(14) 0.054(3) Uani 1 1 d . . . . .
H25A H 0.7223 0.7314 0.7993 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7524(5) 0.6665(4) 1.4240(15) 0.057(3) Uani 1 1 d . . . . .
C27 C 0.7205(5) 0.8507(4) 0.5943(17) 0.058(3) Uani 1 1 d . . . . .
C28 C 0.6350(5) 0.8539(4) -0.0221(13) 0.050(3) Uani 1 1 d . . . . .
C29 C 0.6188(6) 0.8158(5) -0.0218(14) 0.063(4) Uani 1 1 d . . . . .
H29A H 0.6223 0.7996 0.0571 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5965(7) 0.8017(6) -0.1451(19) 0.079(5) Uani 1 1 d . . . . .
H30A H 0.5831 0.7768 -0.1438 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5944(4) 0.8239(4) -0.2645(12) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.6124(6) 0.8603(5) -0.2649(15) 0.064(4) Uani 1 1 d . . . . .
H32A H 0.6116 0.8751 -0.3478 0.077 Uiso 1 1 calc R U . . .
C33 C 0.6325(6) 0.8768(5) -0.1426(16) 0.070(4) Uani 1 1 d . . . . .
H33A H 0.6437 0.9025 -0.1434 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5723(5) 0.8080(4) -0.3932(13) 0.052(3) Uani 1 1 d . . . . .
C35 C 0.5289(5) 0.7968(5) -0.3916(14) 0.063(4) Uani 1 1 d . . . . .
H35A H 0.5124 0.7987 -0.3082 0.076 Uiso 1 1 calc R U . . .
C36 C 0.5084(4) 0.7824(4) -0.5127(15) 0.056(3) Uani 1 1 d . . . . .
H36A H 0.4777 0.7771 -0.5115 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5324(5) 0.7758(4) -0.6346(13) 0.052(3) Uani 1 1 d . . . . .
C38 C 0.5792(5) 0.7860(5) -0.6349(13) 0.063(4) Uani 1 1 d . . . . .
H38A H 0.5967 0.7812 -0.7148 0.076 Uiso 1 1 calc R U . . .
C39 C 0.5980(5) 0.8027(6) -0.5181(17) 0.070(4) Uani 1 1 d . . . . .
H39A H 0.6279 0.8108 -0.5202 0.084 Uiso 1 1 calc R U . . .
C40 C 0.6580(5) 0.8688(4) 0.1078(14) 0.055(3) Uani 1 1 d . . . . .
C41 C 0.6584(5) 0.9468(4) 0.4389(13) 0.048(3) Uani 1 1 d . . . . .
C42 C 0.7020(5) 0.6336(4) 1.9102(16) 0.057(3) Uani 1 1 d . . . . .
C43 C 0.6736(5) 0.6419(4) 2.0337(12) 0.048(3) Uani 1 1 d . . . . .
C44 C 0.4600(5) 0.3086(4) 0.6273(14) 0.054(3) Uani 1 1 d . . . . .
C45 C 0.4802(5) 0.3200(6) 0.5032(16) 0.069(4) Uani 1 1 d . . . . .
H45A H 0.5114 0.3217 0.4978 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4539(5) 0.3289(5) 0.3853(14) 0.060(3) Uani 1 1 d . . . . .
H46A H 0.4679 0.3348 0.2998 0.072 Uiso 1 1 calc R U . . .
C47 C 0.4078(5) 0.3293(4) 0.3931(14) 0.052(3) Uani 1 1 d . . . . .
C48 C 0.3874(5) 0.3186(6) 0.5228(15) 0.067(4) Uani 1 1 d . . . . .
H48A H 0.3562 0.3195 0.5316 0.080 Uiso 1 1 calc R U . . .
C49 C 0.4131(5) 0.3068(5) 0.6355(15) 0.067(4) Uani 1 1 d . . . . .
H49A H 0.3993 0.2977 0.7176 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3789(5) 0.3387(4) 0.2679(14) 0.053(3) Uani 1 1 d . . . . .
C51 C 0.3832(6) 0.3178(5) 0.1436(17) 0.068(4) Uani 1 1 d . . . . .
H51A H 0.4045 0.2977 0.1364 0.082 Uiso 1 1 calc R U . . .
C52 C 0.3560(5) 0.3267(5) 0.0293(15) 0.067(4) Uani 1 1 d . . . . .
H52A H 0.3576 0.3112 -0.0518 0.081 Uiso 1 1 calc R U . . .
C53 C 0.3478(5) 0.3682(5) 0.2793(15) 0.059(3) Uani 1 1 d . . . . .
H53A H 0.3441 0.3817 0.3644 0.070 Uiso 1 1 calc R U . . .
C55 C 0.4871(6) 0.2955(5) 0.7517(16) 0.063(4) Uani 1 1 d . . . . .
C56 C 0.4886(4) 0.2399(4) 1.2380(13) 0.047(3) Uani 1 1 d . . . . .
C57 C 0.5615(5) 0.1580(4) 0.8370(19) 0.066(4) Uani 1 1 d . . . . .
C58 C 0.6071(6) 0.1537(5) 0.790(2) 0.082(5) Uani 1 1 d . . . . .
H58A H 0.6274 0.1744 0.8023 0.099 Uiso 1 1 calc R U . . .
C59 C 0.6205(6) 0.1202(5) 0.730(3) 0.085(6) Uani 1 1 d . . . . .
H59A H 0.6506 0.1175 0.7048 0.102 Uiso 1 1 calc R U . . .
C60 C 0.5914(5) 0.0890(5) 0.7019(18) 0.066(4) Uani 1 1 d . . . . .
C61 C 0.5461(6) 0.0923(5) 0.746(3) 0.093(7) Uani 1 1 d . . . . .
H61A H 0.5256 0.0721 0.7285 0.112 Uiso 1 1 calc R U . . .
C62 C 0.5327(6) 0.1273(4) 0.8193(17) 0.066(4) Uani 1 1 d . . . . .
H62A H 0.5036 0.1291 0.8554 0.079 Uiso 1 1 calc R U . . .
C63 C 0.6085(6) 0.0516(4) 0.6377(18) 0.066(4) Uani 1 1 d . . . . .
C64 C 0.6427(5) 0.0520(4) 0.5391(18) 0.065(4) Uani 1 1 d . . . . .
H64A H 0.6549 0.0762 0.5124 0.077 Uiso 1 1 calc R U . . .
C65 C 0.6587(5) 0.0194(4) 0.481(2) 0.066(4) Uani 1 1 d . . . . .
H65A H 0.6839 0.0210 0.4227 0.079 Uiso 1 1 calc R U . . .
C66 C 0.6389(5) -0.0176(4) 0.5052(17) 0.056(3) Uani 1 1 d . . . . .
C67 C 0.6028(6) -0.0191(4) 0.5969(17) 0.063(4) Uani 1 1 d . . . . .
H67A H 0.5889 -0.0432 0.6153 0.076 Uiso 1 1 calc R U . . .
C68 C 0.5871(5) 0.0146(4) 0.661(2) 0.068(4) Uani 1 1 d . . . . .
H68A H 0.5622 0.0132 0.7204 0.081 Uiso 1 1 calc R U . . .
C69 C 0.5482(6) 0.1974(5) 0.9011(17) 0.070(5) Uani 1 1 d . . . . .
C71 C 0.6516(6) 0.3997(5) 1.233(2) 0.086(6) Uani 1 1 d . . . . .
H71A H 0.6827 0.4024 1.2314 0.103 Uiso 1 1 calc R U . . .
C54 C 0.6789(6) 0.6218(4) 2.1599(17) 0.063(4) Uani 1 1 d . . . . .
H54A H 0.7001 0.6016 2.1667 0.076 Uiso 1 1 calc R U . . .


_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 O15 2.148(11) . ?
In1 O17 2.223(8) . ?
In1 O19 2.253(12) . ?
In1 O3 2.260(11) . ?
In1 O4 2.270(10) . ?
In1 O18 2.326(9) . ?
In1 O20 2.348(14) . ?
In1 O16 2.560(14) . ?
In2 O8 2.147(10) . ?
In2 O12 2.164(9) . ?
In2 O9 2.173(8) . ?
In2 O10 2.339(10) . ?
In2 O11 2.446(12) . ?
In2 O7 2.559(11) . ?
In3 O5 2.164(10) . ?
In3 O14 2.179(9) . ?
In3 O1 2.223(9) . ?
In3 O2 2.249(8) . ?
In3 O13 2.451(13) . ?
In3 O6 2.476(11) . ?
O1 C12 1.239(15) . ?
O2 C12 1.281(15) . ?
O3 C13 1.205(19) . ?
O4 C13 1.28(2) . ?
O5 C26 1.240(18) . ?
O6 C26 1.288(19) . ?
O7 C27 1.252(18) . ?
O8 C27 1.253(19) . ?
O9 C41 1.277(17) . ?
O10 C41 1.262(16) . ?
O11 C40 1.264(18) . ?
O12 C40 1.257(17) . ?
O13 C42 1.253(18) . ?
O14 C42 1.269(18) . ?
O15 C55 1.20(2) . ?
O16 C55 1.24(2) . ?
O17 C56 1.259(16) . ?
O18 C56 1.263(16) . ?
O19 C69 1.21(2) . ?
O20 C69 1.25(2) . ?
C1 C6 1.385(19) . ?
C1 C2 1.39(2) . ?
C1 C12 1.500(16) . ?
C2 C3 1.33(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.41(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.39(2) . ?
C4 C7 1.50(2) . ?
C5 C6 1.37(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C71 1.30(3) . ?
C7 C8 1.39(2) . ?
C8 C9 1.42(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.33(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.37(2) . ?
C10 C13 1.51(2) . ?
C11 C71 1.42(2) . ?
C11 H11A 0.9300 . ?
C14 C15 1.39(2) . ?
C14 C19 1.40(2) . ?
C14 C26 1.504(17) . ?
C15 C16 1.39(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.357(19) . ?
C16 H16A 0.9300 . ?
C17 C18 1.41(2) . ?
C17 C20 1.487(16) . ?
C18 C19 1.38(2) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(18) . ?
C20 C25 1.415(18) . ?
C21 C22 1.365(18) . ?
C21 H21A 0.9300 . ?
C22 C23 1.402(18) . ?
C22 H22A 0.9300 . ?
C23 C24 1.37(2) . ?
C23 C27 1.498(18) . ?
C24 C25 1.354(18) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C28 C29 1.371(19) . ?
C28 C33 1.38(2) . ?
C28 C40 1.492(18) . ?
C29 C30 1.42(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.35(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.34(2) . ?
C31 C34 1.482(16) . ?
C32 C33 1.41(2) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.34(2) . ?
C34 C39 1.42(2) . ?
C35 C36 1.384(19) . ?
C35 H35A 0.9300 . ?
C36 C37 1.372(19) . ?
C36 H36A 0.9300 . ?
C37 C38 1.434(18) . ?
C37 C56 1.454(17) 4_663 ?
C38 C39 1.36(2) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C41 C66 1.473(19) 1_565 ?
C42 C43 1.467(18) . ?
C43 C52 1.38(2) 4_667 ?
C43 C54 1.381(19) . ?
C44 C45 1.37(2) . ?
C44 C49 1.39(2) . ?
C44 C55 1.490(19) . ?
C45 C46 1.39(2) . ?
C45 H45A 0.9300 . ?
C46 C47 1.37(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.41(2) . ?
C47 C50 1.496(18) . ?
C48 C49 1.37(2) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 C53 1.36(2) . ?
C50 C51 1.38(2) . ?
C51 C52 1.38(2) . ?
C51 H51A 0.9300 . ?
C52 C43 1.38(2) 4_663 ?
C52 H52A 0.9300 . ?
C53 C54 1.42(2) 4_663 ?
C53 H53A 0.9300 . ?
C56 C37 1.454(17) 4_667 ?
C57 C62 1.36(2) . ?
C57 C58 1.43(2) . ?
C57 C69 1.512(19) . ?
C58 C59 1.33(2) . ?
C58 H58A 0.9300 . ?
C59 C60 1.39(2) . ?
C59 H59A 0.9300 . ?
C60 C61 1.41(2) . ?
C60 C63 1.49(2) . ?
C61 C62 1.425(19) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 C64 1.38(2) . ?
C63 C68 1.42(2) . ?
C64 C65 1.32(2) . ?
C64 H64A 0.9300 . ?
C65 C66 1.398(19) . ?
C65 H65A 0.9300 . ?
C66 C67 1.38(2) . ?
C66 C41 1.473(19) 1_545 ?
C67 C68 1.37(2) . ?
C67 H67A 0.9300 . ?
C68 H68A 0.9300 . ?
C71 H71A 0.9300 . ?
C54 C53 1.42(2) 4_667 ?
C54 H54A 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
O15 In1 O17 81.7(4) . . ?
O15 In1 O19 113.8(6) . . ?
O17 In1 O19 128.9(4) . . ?
O15 In1 O3 89.7(4) . . ?
O17 In1 O3 88.6(4) . . ?
O19 In1 O3 136.6(5) . . ?
O15 In1 O4 127.6(4) . . ?
O17 In1 O4 129.8(4) . . ?
O19 In1 O4 80.3(5) . . ?
O3 In1 O4 56.9(4) . . ?
O15 In1 O18 138.6(4) . . ?
O17 In1 O18 57.0(3) . . ?
O19 In1 O18 95.1(5) . . ?
O3 In1 O18 88.5(4) . . ?
O4 In1 O18 84.4(4) . . ?
O15 In1 O20 89.8(5) . . ?
O17 In1 O20 76.8(4) . . ?
O19 In1 O20 56.1(5) . . ?
O3 In1 O20 165.4(4) . . ?
O4 In1 O20 132.6(4) . . ?
O18 In1 O20 82.3(4) . . ?
O15 In1 O16 51.9(4) . . ?
O17 In1 O16 133.5(4) . . ?
O19 In1 O16 79.8(5) . . ?
O3 In1 O16 88.7(5) . . ?
O4 In1 O16 85.2(5) . . ?
O18 In1 O16 169.1(4) . . ?
O20 In1 O16 102.4(5) . . ?
O8 In2 O12 83.9(4) . . ?
O8 In2 O9 133.0(4) . . ?
O12 In2 O9 132.6(4) . . ?
O8 In2 O10 96.9(4) . . ?
O12 In2 O10 94.8(4) . . ?
O9 In2 O10 58.1(3) . . ?
O8 In2 O11 140.2(4) . . ?
O12 In2 O11 56.4(4) . . ?
O9 In2 O11 82.8(4) . . ?
O10 In2 O11 88.7(4) . . ?
Cl1 In2 O11 89.4(3) . . ?
O8 In2 O7 54.4(4) . . ?
O12 In2 O7 136.6(3) . . ?
O9 In2 O7 81.0(3) . . ?
O10 In2 O7 80.8(4) . . ?
Cl1 In2 O7 94.5(3) . . ?
O11 In2 O7 163.7(4) . . ?
O5 In3 O14 81.9(4) . . ?
O5 In3 O1 95.9(4) . . ?
O14 In3 O1 89.0(4) . . ?
O5 In3 O2 133.7(4) . . ?
O14 In3 O2 129.6(4) . . ?
O1 In3 O2 58.5(3) . . ?
O5 In3 O13 137.7(4) . . ?
O14 In3 O13 55.7(3) . . ?
O1 In3 O13 85.9(4) . . ?
O2 In3 O13 82.5(4) . . ?
Cl2 In3 O13 89.9(4) . . ?
O5 In3 O6 56.0(4) . . ?
O14 In3 O6 136.6(4) . . ?
O1 In3 O6 85.7(4) . . ?
O2 In3 O6 82.4(4) . . ?
Cl2 In3 O6 92.9(3) . . ?
O13 In3 O6 164.8(4) . . ?
C12 O1 In3 91.8(7) . . ?
C12 O2 In3 89.5(7) . . ?
C13 O3 In1 92.0(10) . . ?
C13 O4 In1 89.7(9) . . ?
C26 O5 In3 99.4(9) . . ?
C26 O6 In3 83.8(9) . . ?
C27 O7 In2 82.6(9) . . ?
C27 O8 In2 101.9(9) . . ?
C41 O9 In2 94.6(7) . . ?
C41 O10 In2 87.4(8) . . ?
C40 O11 In2 84.8(9) . . ?
C40 O12 In2 98.0(8) . . ?
C42 O13 In3 86.3(10) . . ?
C42 O14 In3 98.5(8) . . ?
C55 O15 In1 105.6(11) . . ?
C55 O16 In1 84.3(11) . . ?
C56 O17 In1 94.5(7) . . ?
C56 O18 In1 89.6(8) . . ?
C69 O19 In1 93.0(11) . . ?
C69 O20 In1 87.8(11) . . ?
C6 C1 C2 119.0(12) . . ?
C6 C1 C12 121.6(12) . . ?
C2 C1 C12 119.4(12) . . ?
C3 C2 C1 119.2(14) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 123.5(16) . . ?
C2 C3 H3A 118.3 . . ?
C4 C3 H3A 118.3 . . ?
C5 C4 C3 117.1(15) . . ?
C5 C4 C7 121.0(13) . . ?
C3 C4 C7 121.9(14) . . ?
C6 C5 C4 119.5(15) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C1 121.7(13) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C71 C7 C8 117.9(15) . . ?
C71 C7 C4 123.3(15) . . ?
C8 C7 C4 118.6(15) . . ?
C7 C8 C9 119.5(15) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C10 C9 C8 120.2(16) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 121.0(15) . . ?
C9 C10 C13 117.0(15) . . ?
C11 C10 C13 121.9(15) . . ?
C10 C11 C71 116.7(17) . . ?
C10 C11 H11A 121.6 . . ?
C71 C11 H11A 121.6 . . ?
O1 C12 O2 120.1(11) . . ?
O1 C12 C1 120.7(11) . . ?
O2 C12 C1 119.2(11) . . ?
O3 C13 O4 121.1(13) . . ?
O3 C13 C10 121.5(15) . . ?
O4 C13 C10 117.3(14) . . ?
C15 C14 C19 120.7(12) . . ?
C15 C14 C26 117.2(12) . . ?
C19 C14 C26 122.0(13) . . ?
C16 C15 C14 117.9(13) . . ?
C16 C15 H15A 121.0 . . ?
C14 C15 H15A 121.0 . . ?
C17 C16 C15 122.8(13) . . ?
C17 C16 H16A 118.6 . . ?
C15 C16 H16A 118.6 . . ?
C16 C17 C18 118.7(12) . . ?
C16 C17 C20 119.9(12) . . ?
C18 C17 C20 121.4(12) . . ?
C19 C18 C17 120.4(13) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C14 119.4(13) . . ?
C18 C19 H19A 120.3 . . ?
C14 C19 H19A 120.3 . . ?
C21 C20 C25 117.1(11) . . ?
C21 C20 C17 121.5(11) . . ?
C25 C20 C17 121.4(11) . . ?
C22 C21 C20 121.9(12) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 120.3(11) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 118.3(12) . . ?
C24 C23 C27 120.2(12) . . ?
C22 C23 C27 121.5(12) . . ?
C25 C24 C23 121.0(13) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C20 121.3(12) . . ?
C24 C25 H25A 119.3 . . ?
C20 C25 H25A 119.3 . . ?
O5 C26 O6 120.4(12) . . ?
O5 C26 C14 119.0(12) . . ?
O6 C26 C14 120.4(13) . . ?
O7 C27 O8 121.0(13) . . ?
O7 C27 C23 122.2(14) . . ?
O8 C27 C23 116.7(13) . . ?
C29 C28 C33 120.5(12) . . ?
C29 C28 C40 118.4(12) . . ?
C33 C28 C40 121.0(12) . . ?
C28 C29 C30 118.4(13) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
C31 C30 C29 121.2(14) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C32 C31 C30 119.4(13) . . ?
C32 C31 C34 120.3(12) . . ?
C30 C31 C34 120.3(13) . . ?
C31 C32 C33 121.7(13) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C28 C33 C32 118.5(13) . . ?
C28 C33 H33A 120.7 . . ?
C32 C33 H33A 120.7 . . ?
C35 C34 C39 119.3(12) . . ?
C35 C34 C31 121.2(13) . . ?
C39 C34 C31 119.4(12) . . ?
C34 C35 C36 120.8(13) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 121.6(12) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C36 C37 C38 117.7(12) . . ?
C36 C37 C56 122.2(12) . 4_663 ?
C38 C37 C56 120.0(12) . 4_663 ?
C39 C38 C37 119.7(12) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C34 120.6(13) . . ?
C38 C39 H39A 119.7 . . ?
C34 C39 H39A 119.7 . . ?
O12 C40 O11 120.8(13) . . ?
O12 C40 C28 119.4(12) . . ?
O11 C40 C28 119.6(13) . . ?
O10 C41 O9 119.8(12) . . ?
O10 C41 C66 120.7(13) . 1_565 ?
O9 C41 C66 119.3(11) . 1_565 ?
O13 C42 O14 119.4(13) . . ?
O13 C42 C43 121.7(14) . . ?
O14 C42 C43 118.7(12) . . ?
C52 C43 C54 118.4(12) 4_667 . ?
C52 C43 C42 119.4(12) 4_667 . ?
C54 C43 C42 121.8(13) . . ?
C45 C44 C49 119.7(13) . . ?
C45 C44 C55 121.4(14) . . ?
C49 C44 C55 118.8(13) . . ?
C44 C45 C46 120.0(13) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C47 C46 C45 121.2(13) . . ?
C47 C46 H46A 119.4 . . ?
C45 C46 H46A 119.4 . . ?
C46 C47 C48 118.1(13) . . ?
C46 C47 C50 122.2(13) . . ?
C48 C47 C50 119.6(13) . . ?
C49 C48 C47 120.7(13) . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C48 C49 C44 120.1(13) . . ?
C48 C49 H49A 120.0 . . ?
C44 C49 H49A 120.0 . . ?
C53 C50 C51 120.3(13) . . ?
C53 C50 C47 118.8(12) . . ?
C51 C50 C47 120.9(13) . . ?
C50 C51 C52 120.1(13) . . ?
C50 C51 H51A 119.9 . . ?
C52 C51 H51A 119.9 . . ?
C43 C52 C51 121.1(14) 4_663 . ?
C43 C52 H52A 119.4 4_663 . ?
C51 C52 H52A 119.4 . . ?
C50 C53 C54 119.3(13) . 4_663 ?
C50 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 4_663 . ?
O15 C55 O16 118.1(15) . . ?
O15 C55 C44 120.5(15) . . ?
O16 C55 C44 121.3(16) . . ?
O18 C56 O17 118.9(11) . . ?
O18 C56 C37 121.2(12) . 4_667 ?
O17 C56 C37 119.9(12) . 4_667 ?
C62 C57 C58 118.8(13) . . ?
C62 C57 C69 123.8(14) . . ?
C58 C57 C69 117.4(15) . . ?
C59 C58 C57 120.2(16) . . ?
C59 C58 H58A 119.9 . . ?
C57 C58 H58A 119.9 . . ?
C58 C59 C60 122.8(16) . . ?
C58 C59 H59A 118.6 . . ?
C60 C59 H59A 118.6 . . ?
C59 C60 C61 118.4(15) . . ?
C59 C60 C63 120.6(14) . . ?
C61 C60 C63 120.9(14) . . ?
C60 C61 C62 118.5(16) . . ?
C60 C61 H61A 120.8 . . ?
C62 C61 H61A 120.8 . . ?
C57 C62 C61 121.1(15) . . ?
C57 C62 H62A 119.4 . . ?
C61 C62 H62A 119.4 . . ?
C64 C63 C68 116.2(14) . . ?
C64 C63 C60 121.3(14) . . ?
C68 C63 C60 122.1(15) . . ?
C65 C64 C63 122.7(15) . . ?
C65 C64 H64A 118.7 . . ?
C63 C64 H64A 118.7 . . ?
C64 C65 C66 121.7(16) . . ?
C64 C65 H65A 119.2 . . ?
C66 C65 H65A 119.2 . . ?
C67 C66 C65 117.5(14) . . ?
C67 C66 C41 122.9(12) . 1_545 ?
C65 C66 C41 119.6(13) . 1_545 ?
C68 C67 C66 120.8(14) . . ?
C68 C67 H67A 119.6 . . ?
C66 C67 H67A 119.6 . . ?
C67 C68 C63 120.7(14) . . ?
C67 C68 H68A 119.6 . . ?
C63 C68 H68A 119.6 . . ?
O19 C69 O20 123.2(16) . . ?
O19 C69 C57 121.5(16) . . ?
O20 C69 C57 115.3(17) . . ?
C7 C71 C11 124.5(17) . . ?
C7 C71 H71A 117.8 . . ?
C11 C71 H71A 117.8 . . ?
C43 C54 C53 120.4(13) . 4_667 ?
C43 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 4_667 . ?

_refine_diff_density_max         3.141
_refine_diff_density_min         -2.496
_refine_diff_density_rms         0.227



