# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1561632'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            none
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'(C2 H8 N),(In C12 08 H4 S2),1.5(C4 H9 O N),1.5(H2 O)'
_chemical_formula_sum            'C20 H28.50 In N2.50 O11 S2'
_chemical_formula_weight         658.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.9001(5)
_cell_length_b                   19.3837(6)
_cell_length_c                   19.5935(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5659.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10035
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      28.2370

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'Mo Kα'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            22605
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.437
_diffrn_reflns_theta_max         28.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6213
_reflns_number_gt                5349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+65.0000P] 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         6213
_refine_ls_number_parameters     495
_refine_ls_number_restraints     887
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.007
_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 0.62481(3) 0.45215(2) 0.70985(2) 0.02152(14) Uani 1 1 d . . . . .
S1 S 0.53026(11) 0.71207(7) 0.74642(9) 0.0309(3) Uani 1 1 d . . . . .
S2 S 0.77225(11) 0.44853(10) 0.47054(7) 0.0324(4) Uani 1 1 d . . . . .
O1 O 0.6199(3) 0.5747(2) 0.7122(2) 0.0339(10) Uani 1 1 d . . . . .
O2 O 0.5068(3) 0.50977(19) 0.7443(2) 0.0260(9) Uani 1 1 d . . . . .
O3 O 0.4805(3) 0.8618(2) 0.7688(2) 0.0307(10) Uani 1 1 d . . . . .
O4 O 0.3407(3) 0.8421(2) 0.7990(2) 0.0329(10) Uani 1 1 d . . . . .
O5 O 0.7208(3) 0.46267(19) 0.61871(19) 0.0219(8) Uani 1 1 d . . . . .
O6 O 0.5754(3) 0.4542(2) 0.6029(2) 0.0269(9) Uani 1 1 d . . . . .
O7 O 0.8692(4) 0.4379(4) 0.3354(3) 0.0603(18) Uani 1 1 d . . . . .
O8 O 0.7560(4) 0.4673(2) 0.2714(2) 0.0357(11) Uani 1 1 d . . . . .
C1 C 0.5420(4) 0.5689(3) 0.7360(3) 0.0261(12) Uani 1 1 d . . . . .
C2 C 0.4888(4) 0.6290(3) 0.7548(3) 0.0265(12) Uani 1 1 d . . . . .
C3 C 0.4041(5) 0.6291(3) 0.7798(4) 0.0381(16) Uani 1 1 d . . . . .
H3A H 0.370717 0.588233 0.788055 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3703(5) 0.6960(3) 0.7922(4) 0.0413(18) Uani 1 1 d . . . . .
H4A H 0.311757 0.705234 0.809211 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4317(4) 0.7454(3) 0.7770(3) 0.0307(13) Uani 1 1 d . . . . .
C6 C 0.4181(4) 0.8206(3) 0.7820(3) 0.0300(13) Uani 1 1 d . . . . .
C7 C 0.6551(4) 0.4581(3) 0.5797(3) 0.0216(11) Uani 1 1 d . . . . .
C8 C 0.6672(4) 0.4571(3) 0.5045(3) 0.0238(12) Uani 1 1 d . . . . .
C9 C 0.6039(5) 0.4637(4) 0.4553(3) 0.0410(18) Uani 1 1 d . . . . .
H9A H 0.541550 0.467810 0.464651 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6400(5) 0.4638(4) 0.3891(3) 0.0408(17) Uani 1 1 d . . . . .
H10A H 0.605155 0.468759 0.348847 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7304(5) 0.4559(3) 0.3893(3) 0.0290(13) Uani 1 1 d . . . . .
C12 C 0.7897(5) 0.4514(3) 0.3298(3) 0.0363(16) Uani 1 1 d . . . . .
N1 N 0.5633(5) 0.9113(5) 0.6412(4) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.519186 0.915849 0.672990 0.087 Uiso 1 1 calc R U . . .
H1B H 0.553099 0.871683 0.617550 0.087 Uiso 1 1 calc R U . . .
C13 C 0.5602(9) 0.9706(8) 0.5938(6) 0.102(5) Uani 1 1 d . . . . .
H13A H 0.501279 0.972379 0.571646 0.153 Uiso 1 1 calc R U . . .
H13B H 0.570167 1.013442 0.619358 0.153 Uiso 1 1 calc R U . . .
H13C H 0.607025 0.965442 0.559104 0.153 Uiso 1 1 calc R U . . .
C14 C 0.6501(7) 0.9069(6) 0.6754(9) 0.109(5) Uani 1 1 d . . . . .
H14A H 0.650338 0.867215 0.706367 0.164 Uiso 1 1 calc R U . . .
H14B H 0.697621 0.901237 0.641210 0.164 Uiso 1 1 calc R U . . .
H14C H 0.660764 0.949237 0.701464 0.164 Uiso 1 1 calc R U . . .
O9 O 0.7569(10) 0.6484(7) 0.4993(6) 0.076(3) Uani 0.631(10) 1 d D U P A -1
N2 N 0.6992(10) 0.6503(8) 0.3921(7) 0.078(3) Uani 0.631(10) 1 d D U P A -1
C15 C 0.7721(12) 0.6442(10) 0.4377(9) 0.078(4) Uani 0.631(10) 1 d D U P A -1
C16 C 0.8608(11) 0.6317(8) 0.4036(9) 0.073(4) Uani 0.631(10) 1 d D U P A -1
H16A H 0.852449 0.630854 0.353991 0.109 Uiso 0.631(10) 1 calc R U P A -1
H16B H 0.902567 0.668777 0.415725 0.109 Uiso 0.631(10) 1 calc R U P A -1
H16C H 0.885242 0.587355 0.418778 0.109 Uiso 0.631(10) 1 calc R U P A -1
C17 C 0.7060(14) 0.6403(10) 0.3202(9) 0.091(5) Uani 0.631(10) 1 d D U P A -1
H17A H 0.663075 0.604860 0.305817 0.137 Uiso 0.631(10) 1 calc R U P A -1
H17B H 0.767048 0.625357 0.308697 0.137 Uiso 0.631(10) 1 calc R U P A -1
H17C H 0.692693 0.683677 0.296647 0.137 Uiso 0.631(10) 1 calc R U P A -1
C18 C 0.6100(11) 0.6609(10) 0.4161(10) 0.073(4) Uani 0.631(10) 1 d D U P A -1
H18A H 0.568964 0.663873 0.377148 0.109 Uiso 0.631(10) 1 calc R U P A -1
H18B H 0.592385 0.622211 0.445376 0.109 Uiso 0.631(10) 1 calc R U P A -1
H18C H 0.607367 0.703907 0.442338 0.109 Uiso 0.631(10) 1 calc R U P A -1
O1W O 0.6264(12) 0.6599(8) 0.5950(9) 0.089(4) Uani 0.5 1 d . U P B -1
O9B O 0.570(2) 0.6651(16) 0.4474(16) 0.122(6) Uani 0.369(10) 1 d D U P A -2
N2B N 0.7255(19) 0.6538(16) 0.4491(14) 0.091(5) Uani 0.369(10) 1 d D U P A -2
C15B C 0.644(2) 0.6596(17) 0.4759(16) 0.088(5) Uani 0.369(10) 1 d D U P A -2
C16B C 0.646(3) 0.662(2) 0.5502(17) 0.099(7) Uani 0.369(10) 1 d D U P A -2
H16D H 0.708344 0.657498 0.565954 0.148 Uiso 0.369(10) 1 calc R U P A -2
H16E H 0.622231 0.706838 0.565670 0.148 Uiso 0.369(10) 1 calc R U P A -2
H16F H 0.609743 0.624906 0.568973 0.148 Uiso 0.369(10) 1 calc R U P A -2
C17B C 0.806(2) 0.659(2) 0.4949(16) 0.084(6) Uani 0.369(10) 1 d D U P A -2
H17D H 0.861127 0.653925 0.467616 0.125 Uiso 0.369(10) 1 calc R U P A -2
H17E H 0.806772 0.704552 0.517154 0.125 Uiso 0.369(10) 1 calc R U P A -2
H17F H 0.803996 0.622990 0.529640 0.125 Uiso 0.369(10) 1 calc R U P A -2
C18B C 0.766(3) 0.6461(18) 0.3796(13) 0.085(6) Uani 0.369(10) 1 d D U P A -2
H18D H 0.831663 0.643567 0.383669 0.128 Uiso 0.369(10) 1 calc R U P A -2
H18E H 0.743726 0.603748 0.358229 0.128 Uiso 0.369(10) 1 calc R U P A -2
H18F H 0.749786 0.685887 0.351398 0.128 Uiso 0.369(10) 1 calc R U P A -2
O10 O 0.366(2) 0.737(3) 0.521(2) 0.101(8) Uani 0.226(12) 1 d D U P C -1
N3 N 0.230(2) 0.759(3) 0.5770(17) 0.091(7) Uani 0.226(12) 1 d D U P C -1
C19 C 0.282(2) 0.742(4) 0.5205(16) 0.094(7) Uani 0.226(12) 1 d D U P C -1
C20 C 0.236(4) 0.739(4) 0.452(2) 0.095(8) Uani 0.226(12) 1 d D U P C -1
H20A H 0.170954 0.743414 0.458352 0.142 Uiso 0.226(12) 1 calc R U P C -1
H20B H 0.257930 0.775918 0.422823 0.142 Uiso 0.226(12) 1 calc R U P C -1
H20C H 0.248849 0.694022 0.430522 0.142 Uiso 0.226(12) 1 calc R U P C -1
C21 C 0.141(2) 0.730(4) 0.575(3) 0.099(8) Uani 0.226(12) 1 d D U P C -1
H21A H 0.108919 0.743928 0.616510 0.148 Uiso 0.226(12) 1 calc R U P C -1
H21B H 0.109772 0.747846 0.534928 0.148 Uiso 0.226(12) 1 calc R U P C -1
H21C H 0.144915 0.679886 0.572832 0.148 Uiso 0.226(12) 1 calc R U P C -1
C22 C 0.277(3) 0.743(4) 0.6402(17) 0.092(8) Uani 0.226(12) 1 d D U P C -1
H22A H 0.238495 0.755199 0.679018 0.138 Uiso 0.226(12) 1 calc R U P C -1
H22B H 0.290928 0.693684 0.641899 0.138 Uiso 0.226(12) 1 calc R U P C -1
H22C H 0.332581 0.769782 0.642361 0.138 Uiso 0.226(12) 1 calc R U P C -1
O10B O 0.352(2) 0.773(2) 0.5063(17) 0.109(7) Uani 0.274(12) 1 d D U P C -2
N3B N 0.204(2) 0.743(4) 0.5350(16) 0.093(6) Uani 0.274(12) 1 d D U P C -2
C19B C 0.295(3) 0.752(5) 0.5468(17) 0.094(7) Uani 0.274(12) 1 d D U P C -2
C20B C 0.315(3) 0.752(3) 0.6217(16) 0.090(8) Uani 0.274(12) 1 d D U P C -2
H20D H 0.263699 0.733421 0.646884 0.135 Uiso 0.274(12) 1 calc R U P C -2
H20E H 0.368126 0.723379 0.630572 0.135 Uiso 0.274(12) 1 calc R U P C -2
H20F H 0.326911 0.799368 0.636688 0.135 Uiso 0.274(12) 1 calc R U P C -2
C21B C 0.180(3) 0.757(3) 0.4644(15) 0.096(8) Uani 0.274(12) 1 d D U P C -2
H21D H 0.115146 0.749854 0.458267 0.144 Uiso 0.274(12) 1 calc R U P C -2
H21E H 0.195655 0.804224 0.452833 0.144 Uiso 0.274(12) 1 calc R U P C -2
H21F H 0.212609 0.724834 0.434496 0.144 Uiso 0.274(12) 1 calc R U P C -2
C22B C 0.130(2) 0.7554(17) 0.5809(18) 0.062(10) Uani 0.274(12) 1 d D U P C -2
H22D H 0.073038 0.744407 0.557757 0.092 Uiso 0.274(12) 1 calc R U P C -2
H22E H 0.136035 0.726157 0.621397 0.092 Uiso 0.274(12) 1 calc R U P C -2
H22F H 0.129451 0.803982 0.594596 0.092 Uiso 0.274(12) 1 calc R U P C -2
O2W O 0.5930(12) 0.7921(6) 0.5684(7) 0.071(4) Uani 0.5 1 d . U P D 1
O2B O 0.501(3) 0.811(2) 0.562(2) 0.110(11) Uani 0.25 1 d . U P D 1
O2C O 0.502(3) 0.854(3) 0.522(3) 0.077(15) Uani 0.125 1 d . U P D 1
O2D O 0.750000 0.750000 0.717(6) 0.23(5) Uani 0.25 2 d S T P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O8 2.166(5) 8_756 ?
In1 O2 2.190(4) . ?
In1 O4 2.200(4) 3_646 ?
In1 O6 2.220(4) . ?
In1 O5 2.297(4) . ?
In1 O1 2.376(4) . ?
In1 O3 2.389(4) 3_646 ?
In1 O7 2.477(5) 8_756 ?
In1 C7 2.593(6) . ?
In1 C1 2.627(6) . ?
In1 C6 2.633(6) 3_646 ?
In1 C12 2.674(7) 8_756 ?
S1 C5 1.712(7) . ?
S1 C2 1.732(6) . ?
S2 C8 1.709(6) . ?
S2 C11 1.715(6) . ?
O1 C1 1.255(8) . ?
O2 C1 1.270(7) . ?
O3 C6 1.252(8) . ?
O4 C6 1.271(8) . ?
O5 C7 1.246(7) . ?
O6 C7 1.274(7) . ?
O7 C12 1.218(9) . ?
O8 C12 1.287(8) . ?
C1 C2 1.458(8) . ?
C2 C3 1.353(9) . ?
C3 C4 1.412(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.358(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.477(8) . ?
C7 C8 1.483(8) . ?
C8 C9 1.355(9) . ?
C9 C10 1.405(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.355(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.465(9) . ?
N1 C14 1.459(15) . ?
N1 C13 1.478(16) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O9 C15 1.231(18) . ?
N2 C15 1.412(19) . ?
N2 C18 1.425(18) . ?
N2 C17 1.425(18) . ?
C15 C16 1.501(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O9B C15B 1.25(3) . ?
N2B C15B 1.33(3) . ?
N2B C18B 1.50(2) . ?
N2B C17B 1.51(2) . ?
C15B C16B 1.46(3) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
O10 C19 1.26(2) . ?
N3 C19 1.39(2) . ?
N3 C21 1.43(2) . ?
N3 C22 1.45(2) . ?
C19 C20 1.51(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O10B C19B 1.23(3) . ?
N3B C19B 1.39(2) . ?
N3B C22B 1.44(2) . ?
N3B C21B 1.45(2) . ?
C19B C20B 1.50(3) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
O2W O2B 1.43(4) . ?
O2B O2C 1.15(8) . ?

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
O8 In1 O2 114.67(17) 8_756 . ?
O8 In1 O4 89.10(17) 8_756 3_646 ?
O2 In1 O4 134.92(16) . 3_646 ?
O8 In1 O6 142.59(17) 8_756 . ?
O2 In1 O6 90.86(16) . . ?
O4 In1 O6 91.19(17) 3_646 . ?
O8 In1 O5 84.85(16) 8_756 . ?
O2 In1 O5 133.97(14) . . ?
O4 In1 O5 83.08(15) 3_646 . ?
O6 In1 O5 58.10(15) . . ?
O8 In1 O1 83.04(16) 8_756 . ?
O2 In1 O1 57.27(15) . . ?
O4 In1 O1 167.77(16) 3_646 . ?
O6 In1 O1 89.42(16) . . ?
O5 In1 O1 86.89(14) . . ?
O8 In1 O3 122.73(16) 8_756 3_646 ?
O2 In1 O3 78.03(14) . 3_646 ?
O4 In1 O3 57.07(15) 3_646 3_646 ?
O6 In1 O3 87.75(16) . 3_646 ?
O5 In1 O3 127.61(14) . 3_646 ?
O1 In1 O3 135.16(15) . 3_646 ?
O8 In1 O7 55.44(18) 8_756 8_756 ?
O2 In1 O7 77.31(17) . 8_756 ?
O4 In1 O7 87.8(2) 3_646 8_756 ?
O6 In1 O7 161.95(18) . 8_756 ?
O5 In1 O7 139.41(16) . 8_756 ?
O1 In1 O7 95.4(2) . 8_756 ?
O3 In1 O7 76.6(2) 3_646 8_756 ?
O8 In1 C7 113.52(18) 8_756 . ?
O2 In1 C7 114.82(17) . . ?
O4 In1 C7 85.71(17) 3_646 . ?
O6 In1 C7 29.41(17) . . ?
O5 In1 C7 28.72(17) . . ?
O1 In1 C7 88.85(16) . . ?
O3 In1 C7 108.61(17) 3_646 . ?
O7 In1 C7 167.33(18) 8_756 . ?
O8 In1 C1 99.17(18) 8_756 . ?
O2 In1 C1 28.79(18) . . ?
O4 In1 C1 163.65(18) 3_646 . ?
O6 In1 C1 90.71(16) . . ?
O5 In1 C1 111.56(16) . . ?
O1 In1 C1 28.49(18) . . ?
O3 In1 C1 106.79(18) 3_646 . ?
O7 In1 C1 85.4(2) 8_756 . ?
C7 In1 C1 103.58(17) . . ?
O8 In1 C6 107.27(18) 8_756 3_646 ?
O2 In1 C6 106.26(18) . 3_646 ?
O4 In1 C6 28.74(19) 3_646 3_646 ?
O6 In1 C6 89.68(18) . 3_646 ?
O5 In1 C6 106.52(17) . 3_646 ?
O1 In1 C6 163.49(18) . 3_646 ?
O3 In1 C6 28.34(17) 3_646 3_646 ?
O7 In1 C6 80.8(2) 8_756 3_646 ?
C7 In1 C6 98.35(18) . 3_646 ?
C1 In1 C6 135.1(2) . 3_646 ?
O8 In1 C12 28.4(2) 8_756 8_756 ?
O2 In1 C12 96.60(19) . 8_756 ?
O4 In1 C12 87.28(19) 3_646 8_756 ?
O6 In1 C12 170.9(2) . 8_756 ?
O5 In1 C12 112.76(19) . 8_756 ?
O1 In1 C12 90.18(18) . 8_756 ?
O3 In1 C12 98.9(2) 3_646 8_756 ?
O7 In1 C12 27.0(2) 8_756 8_756 ?
C7 In1 C12 141.5(2) . 8_756 ?
C1 In1 C12 93.29(19) . 8_756 ?
C6 In1 C12 93.3(2) 3_646 8_756 ?
C5 S1 C2 90.6(3) . . ?
C8 S2 C11 91.2(3) . . ?
C1 O1 In1 86.9(3) . . ?
C1 O2 In1 95.1(4) . . ?
C6 O3 In1 86.7(4) . 3_656 ?
C6 O4 In1 94.9(4) . 3_656 ?
C7 O5 In1 88.9(3) . . ?
C7 O6 In1 91.7(3) . . ?
C12 O7 In1 85.5(4) . 8_755 ?
C12 O8 In1 98.2(5) . 8_755 ?
O1 C1 O2 120.7(5) . . ?
O1 C1 C2 121.7(5) . . ?
O2 C1 C2 117.6(6) . . ?
O1 C1 In1 64.6(3) . . ?
O2 C1 In1 56.1(3) . . ?
C2 C1 In1 173.5(5) . . ?
C3 C2 C1 126.9(6) . . ?
C3 C2 S1 111.4(4) . . ?
C1 C2 S1 121.7(5) . . ?
C2 C3 C4 113.4(6) . . ?
C2 C3 H3A 123.3 . . ?
C4 C3 H3A 123.3 . . ?
C5 C4 C3 111.6(6) . . ?
C5 C4 H4A 124.2 . . ?
C3 C4 H4A 124.2 . . ?
C4 C5 C6 126.2(6) . . ?
C4 C5 S1 112.9(5) . . ?
C6 C5 S1 120.9(5) . . ?
O3 C6 O4 121.3(5) . . ?
O3 C6 C5 121.0(6) . . ?
O4 C6 C5 117.8(6) . . ?
O3 C6 In1 64.9(3) . 3_656 ?
O4 C6 In1 56.4(3) . 3_656 ?
C5 C6 In1 173.8(5) . 3_656 ?
O5 C7 O6 121.1(5) . . ?
O5 C7 C8 120.9(5) . . ?
O6 C7 C8 117.9(5) . . ?
O5 C7 In1 62.4(3) . . ?
O6 C7 In1 58.9(3) . . ?
C8 C7 In1 175.5(4) . . ?
C9 C8 C7 128.3(6) . . ?
C9 C8 S2 111.7(5) . . ?
C7 C8 S2 120.0(4) . . ?
C8 C9 C10 113.0(6) . . ?
C8 C9 H9A 123.5 . . ?
C10 C9 H9A 123.5 . . ?
C11 C10 C9 112.2(6) . . ?
C11 C10 H10A 123.9 . . ?
C9 C10 H10A 123.9 . . ?
C10 C11 C12 127.1(6) . . ?
C10 C11 S2 111.9(5) . . ?
C12 C11 S2 121.0(5) . . ?
O7 C12 O8 120.7(7) . . ?
O7 C12 C11 121.8(6) . . ?
O8 C12 C11 117.3(7) . . ?
O7 C12 In1 67.5(4) . 8_755 ?
O8 C12 In1 53.3(3) . 8_755 ?
C11 C12 In1 170.6(5) . 8_755 ?
C14 N1 C13 111.2(9) . . ?
C14 N1 H1A 109.4 . . ?
C13 N1 H1A 109.4 . . ?
C14 N1 H1B 109.4 . . ?
C13 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 N2 C18 121.3(14) . . ?
C15 N2 C17 124.1(16) . . ?
C18 N2 C17 114.4(15) . . ?
O9 C15 N2 118.3(16) . . ?
O9 C15 C16 127.6(17) . . ?
N2 C15 C16 114.1(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15B N2B C18B 138(3) . . ?
C15B N2B C17B 119(3) . . ?
C18B N2B C17B 103(2) . . ?
O9B C15B N2B 130(3) . . ?
O9B C15B C16B 118(3) . . ?
N2B C15B C16B 112(3) . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N2B C18B H18D 109.5 . . ?
N2B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
N2B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C19 N3 C21 114(3) . . ?
C19 N3 C22 112(2) . . ?
C21 N3 C22 113(3) . . ?
O10 C19 N3 125(2) . . ?
O10 C19 C20 117(2) . . ?
N3 C19 C20 118(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19B N3B C22B 129(3) . . ?
C19B N3B C21B 112(2) . . ?
C22B N3B C21B 112(3) . . ?
O10B C19B N3B 127(2) . . ?
O10B C19B C20B 119(3) . . ?
N3B C19B C20B 111(3) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N3B C21B H21D 109.5 . . ?
N3B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N3B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N3B C22B H22D 109.5 . . ?
N3B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N3B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O2C O2B O2W 103(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3A O8 0.95 2.47 3.193(8) 133.2 5_666
C4 H4A O4 0.95 2.46 3.232(8) 138.5 2_565
C9 H9A O6 0.95 2.66 3.313(8) 126.4 5_666
C10 H10A O2 0.95 2.51 3.447(8) 170.3 5_666
N1 H1A O2 0.91 2.47 3.126(9) 129.4 3_656
N1 H1A O3 0.91 2.23 2.949(9) 136.0 .
N1 H1A O7 0.91 2.28 2.973(10) 132.6 6_566
N1 H1B O2W 0.91 1.91 2.752(14) 152.3 .
N1 H1B O2B 0.91 1.79 2.66(3) 160.5 .
N1 H1B O2C 0.91 2.05 2.74(6) 131.9 .
C13 H13C S2 0.98 3.00 3.811(11) 140.4 2_665
C14 H14C O8 0.98 2.55 3.460(15) 154.3 7_576
C18 H18A O3 0.98 2.55 3.50(2) 163.9 7_575
C21 H21C S2 0.98 2.91 3.80(7) 153.0 5_666

_refine_diff_density_max         1.242
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_x_sq
_database_code_depnum_ccdc_archive 'CCDC 1561634'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            none
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '(Cs In C12 08 H4 S2),0.25(C H4 O),1.5(H2 O)'
_chemical_formula_sum            'C12.25 H8 Cs In O9.75 S2'
_chemical_formula_weight         623.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           91
_space_group_name_H-M_alt        'P 41 2 2'
_space_group_name_Hall           'P 4w 2c'

_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+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'

_cell_length_a                   13.6387(6)
_cell_length_b                   13.6387(6)
_cell_length_c                   15.1597(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2819.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2909
_cell_measurement_theta_min      3.6210
_cell_measurement_theta_max      24.8440

_exptl_crystal_description       bulk
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'Mo Kα'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            12013
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.601
_diffrn_reflns_theta_max         28.818
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3295
_reflns_number_gt                2081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+99.0000P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3295
_refine_ls_number_parameters     111
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.042
_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 0.43526(13) 0.000000 0.250000 0.0255(4) Uani 1 2 d S T P . .
S1 S 0.2284(5) 0.2782(5) 0.1052(4) 0.0419(15) Uani 1 1 d . . . . .
O1 O 0.3213(15) 0.1053(14) 0.2936(9) 0.057(5) Uani 1 1 d D . . . .
O2 O 0.3651(11) 0.1138(10) 0.1550(9) 0.033(4) Uani 1 1 d D . . . .
O3 O 0.0317(9) 0.4879(9) 0.1269(8) 0.028(3) Uani 1 1 d D . . . .
O4 O 0.1178(9) 0.4403(9) 0.0083(8) 0.026(3) Uani 1 1 d D . . . .
C1 C 0.3124(17) 0.1449(17) 0.2178(9) 0.042(6) Uani 1 1 d D . . . .
C2 C 0.2434(18) 0.2277(18) 0.2056(17) 0.051(7) Uani 1 1 d D . . . .
C3 C 0.188(2) 0.282(2) 0.2601(15) 0.074(8) Uani 1 1 d . U . . .
H1 H 0.194515 0.271447 0.321751 0.089 Uiso 1 1 calc DR U . . .
C4 C 0.128(2) 0.346(2) 0.2338(17) 0.078(11) Uani 1 1 d . . . . .
H2 H 0.081923 0.380795 0.268985 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1425(16) 0.3568(16) 0.1470(14) 0.037(5) Uani 1 1 d D . . . .
C6 C 0.0939(12) 0.4325(14) 0.0894(9) 0.036(5) Uani 1 1 d D . . . .
Cs1 Cs 0.500000 0.1533(2) 0.000000 0.0822(11) Uani 1 2 d S T 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 O1 2.217(16) . ?
In1 O1 2.217(16) 6 ?
In1 O3 2.233(12) 3_655 ?
In1 O3 2.233(12) 8_655 ?
In1 O2 2.323(14) . ?
In1 O2 2.323(14) 6 ?
In1 O4 2.340(11) 3_655 ?
In1 O4 2.340(11) 8_655 ?
In1 C6 2.594(18) 3_655 ?
In1 C6 2.594(18) 8_655 ?
In1 C1 2.636(16) . ?
In1 C1 2.636(16) 6 ?
S1 C2 1.68(3) . ?
S1 C5 1.71(2) . ?
O1 C1 1.275(12) . ?
O2 C1 1.266(12) . ?
O2 Cs1 3.032(13) . ?
O3 C6 1.271(12) . ?
O3 Cs1 3.142(12) 3 ?
O4 C6 1.276(12) . ?
C1 C2 1.48(2) . ?
C2 C3 1.34(4) . ?
C3 C4 1.27(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.34(3) . ?
C4 H2 0.9500 . ?
C5 C6 1.51(2) . ?

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 O1 91.0(12) . 6 ?
O1 In1 O3 87.0(5) . 3_655 ?
O1 In1 O3 135.3(5) 6 3_655 ?
O1 In1 O3 135.3(5) . 8_655 ?
O1 In1 O3 87.0(5) 6 8_655 ?
O3 In1 O3 124.0(6) 3_655 8_655 ?
O1 In1 O2 57.5(5) . . ?
O1 In1 O2 87.7(6) 6 . ?
O3 In1 O2 126.7(5) 3_655 . ?
O3 In1 O2 77.8(5) 8_655 . ?
O1 In1 O2 87.7(6) . 6 ?
O1 In1 O2 57.5(5) 6 6 ?
O3 In1 O2 77.8(5) 3_655 6 ?
O3 In1 O2 126.7(5) 8_655 6 ?
O2 In1 O2 131.4(7) . 6 ?
O1 In1 O4 92.7(7) . 3_655 ?
O1 In1 O4 165.7(5) 6 3_655 ?
O3 In1 O4 58.7(4) 3_655 3_655 ?
O3 In1 O4 80.7(4) 8_655 3_655 ?
O2 In1 O4 82.7(5) . 3_655 ?
O2 In1 O4 136.4(4) 6 3_655 ?
O1 In1 O4 165.7(5) . 8_655 ?
O1 In1 O4 92.7(7) 6 8_655 ?
O3 In1 O4 80.7(4) 3_655 8_655 ?
O3 In1 O4 58.7(4) 8_655 8_655 ?
O2 In1 O4 136.4(4) . 8_655 ?
O2 In1 O4 82.7(5) 6 8_655 ?
O4 In1 O4 87.0(6) 3_655 8_655 ?
O1 In1 C6 90.7(7) . 3_655 ?
O1 In1 C6 164.3(5) 6 3_655 ?
O3 In1 C6 29.3(3) 3_655 3_655 ?
O3 In1 C6 102.7(5) 8_655 3_655 ?
O2 In1 C6 106.3(5) . 3_655 ?
O2 In1 C6 107.0(4) 6 3_655 ?
O4 In1 C6 29.4(3) 3_655 3_655 ?
O4 In1 C6 82.1(5) 8_655 3_655 ?
O1 In1 C6 164.3(5) . 8_655 ?
O1 In1 C6 90.7(7) 6 8_655 ?
O3 In1 C6 102.7(5) 3_655 8_655 ?
O3 In1 C6 29.3(3) 8_655 8_655 ?
O2 In1 C6 107.0(4) . 8_655 ?
O2 In1 C6 106.3(5) 6 8_655 ?
O4 In1 C6 82.1(5) 3_655 8_655 ?
O4 In1 C6 29.4(3) 8_655 8_655 ?
C6 In1 C6 91.9(9) 3_655 8_655 ?
O1 In1 C1 28.8(3) . . ?
O1 In1 C1 89.1(8) 6 . ?
O3 In1 C1 108.2(6) 3_655 . ?
O3 In1 C1 106.5(4) 8_655 . ?
O2 In1 C1 28.7(3) . . ?
O2 In1 C1 110.7(6) 6 . ?
O4 In1 C1 87.5(7) 3_655 . ?
O4 In1 C1 164.9(4) 8_655 . ?
C6 In1 C1 99.7(7) 3_655 . ?
C6 In1 C1 135.7(4) 8_655 . ?
O1 In1 C1 89.1(8) . 6 ?
O1 In1 C1 28.8(3) 6 6 ?
O3 In1 C1 106.5(4) 3_655 6 ?
O3 In1 C1 108.2(6) 8_655 6 ?
O2 In1 C1 110.7(6) . 6 ?
O2 In1 C1 28.7(3) 6 6 ?
O4 In1 C1 164.9(4) 3_655 6 ?
O4 In1 C1 87.5(7) 8_655 6 ?
C6 In1 C1 135.7(4) 3_655 6 ?
C6 In1 C1 99.7(7) 8_655 6 ?
C1 In1 C1 101.1(12) . 6 ?
C2 S1 C5 90.3(10) . . ?
C1 O1 In1 94.1(11) . . ?
C1 O2 In1 89.5(10) . . ?
C1 O2 Cs1 150.2(14) . . ?
In1 O2 Cs1 110.4(5) . . ?
C6 O3 In1 91.3(10) . 4_564 ?
C6 O3 Cs1 146.5(12) . 3 ?
In1 O3 Cs1 109.4(4) 4_564 3 ?
C6 O4 In1 86.4(10) . 4_564 ?
O2 C1 O1 118.8(16) . . ?
O2 C1 C2 121.5(15) . . ?
O1 C1 C2 119.7(16) . . ?
O2 C1 In1 61.8(9) . . ?
O1 C1 In1 57.0(10) . . ?
C2 C1 In1 176.4(14) . . ?
C3 C2 C1 135(2) . . ?
C3 C2 S1 105.3(14) . . ?
C1 C2 S1 120.1(16) . . ?
C4 C3 C2 124(2) . . ?
C4 C3 H1 118.2 . . ?
C2 C3 H1 118.2 . . ?
C3 C4 C5 107(2) . . ?
C3 C4 H2 126.6 . . ?
C5 C4 H2 126.6 . . ?
C4 C5 C6 125.3(18) . . ?
C4 C5 S1 113.5(16) . . ?
C6 C5 S1 121.1(14) . . ?
O3 C6 O4 123.5(16) . . ?
O3 C6 C5 116.3(13) . . ?
O4 C6 C5 120.2(14) . . ?
O3 C6 In1 59.4(9) . 4_564 ?
O4 C6 In1 64.2(9) . 4_564 ?
C5 C6 In1 175.5(11) . 4_564 ?
O2 Cs1 O2 159.5(5) . 5_655 ?
O2 Cs1 O3 106.6(4) . 4_554 ?
O2 Cs1 O3 55.2(4) 5_655 4_554 ?
O2 Cs1 O3 55.2(4) . 8_655 ?
O2 Cs1 O3 106.6(4) 5_655 8_655 ?
O3 Cs1 O3 73.2(4) 4_554 8_655 ?
O2 Cs1 In1 29.5(3) . . ?
O2 Cs1 In1 134.6(3) 5_655 . ?
O3 Cs1 In1 96.8(2) 4_554 . ?
O3 Cs1 In1 28.5(2) 8_655 . ?
O2 Cs1 In1 134.6(3) . 2_654 ?
O2 Cs1 In1 29.5(3) 5_655 2_654 ?
O3 Cs1 In1 28.5(2) 4_554 2_654 ?
O3 Cs1 In1 96.8(2) 8_655 2_654 ?
In1 Cs1 In1 123.51(7) . 2_654 ?

_refine_diff_density_max         5.739
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.280



