# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_b
_audit_block_doi                 10.5517/ccdc.csd.cc1mjvbb
_database_code_depnum_ccdc_archive 'CCDC 1505742'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-06-12 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            'C12 H12 In N3 O0 S5 Sb2'
_chemical_formula_weight         716.87

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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   3.8688(12)
_cell_length_b                   18.756(6)
_cell_length_c                   12.443(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.819(4)
_cell_angle_gamma                90
_cell_volume                     902.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6224
_cell_measurement_theta_min      2.715
_cell_measurement_theta_max      27.245

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9517
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2008
_reflns_number_gt                1830
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0521P)²+13.7828P] 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         2008
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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 0.5000 0.5000 0.5000 0.00927(18) Uani 1 2 d S . P . .
Sb1 Sb -0.0001(10) 0.64631(11) 0.3543(2) 0.0193(5) Uani 0.5 1 d . . P . .
S1 S 0.0033(4) 0.59703(8) 0.53244(12) 0.0125(3) Uani 1 1 d . . . . .
S2 S 0.5112(6) 0.46168(10) 0.69699(14) 0.0265(4) Uani 1 1 d . . . . .
S3 S 0.4966(8) 0.73134(14) 0.4028(2) 0.0121(7) Uani 0.5 1 d . . P . .
N1 N 0.0215(19) 0.6778(3) 0.8207(5) 0.0251(14) Uani 1 1 d . . . . .
N2 N 0.526(3) 0.7500 0.6628(7) 0.029(2) Uani 1 2 d S T P . .
C1 C 0.022(3) 0.6072(5) 0.8214(7) 0.045(3) Uani 1 1 d . . . . .
H1A H -0.0564 0.5835 0.7601 0.054 Uiso 1 1 calc R U . . .
C2 C 0.150(2) 0.7114(5) 0.9105(6) 0.0282(17) Uani 1 1 d . . . . .
C3 C 0.280(2) 0.6754(5) 1.0017(7) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.424(3) 0.7143(6) 1.0926(7) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.276(3) 0.5997(6) 0.9989(9) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.3654 0.5730 1.0558 0.069 Uiso 1 1 calc R U . . .
C6 C 0.134(4) 0.5667(6) 0.9084(9) 0.073(5) Uani 1 1 d . . . . .
H6A H 0.1134 0.5174 0.9062 0.088 Uiso 1 1 calc R U . . .
Sb1A Sb -0.0111(8) 0.62728(14) 0.3390(2) 0.0292(6) Uani 0.5 1 d . . 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 S2 2.5541(19) . ?
In1 S2 2.5541(18) 3_666 ?
In1 S1 2.6813(17) . ?
In1 S1 2.6813(17) 3_666 ?
In1 S1 2.6915(17) 1_655 ?
In1 S1 2.6915(17) 3_566 ?
Sb1 S1 2.402(4) . ?
Sb1 S3 2.563(4) . ?
Sb1 S3 2.595(4) 1_455 ?
Sb1 S2 2.850(4) 3_666 ?
Sb1 S2 2.895(4) 3_566 ?
S1 Sb1A 2.472(3) . ?
S1 In1 2.6916(17) 1_455 ?
S2 Sb1A 2.589(4) 3_566 ?
S2 Sb1A 2.598(4) 3_666 ?
S2 Sb1 2.850(4) 3_666 ?
S2 Sb1 2.895(4) 3_566 ?
S3 S3 0.700(5) 4_575 ?
S3 Sb1 2.595(4) 1_655 ?
S3 Sb1A 2.848(4) 1_655 ?
S3 Sb1A 2.873(4) . ?
N1 C1 1.325(11) . ?
N1 C2 1.370(10) . ?
C1 C6 1.386(16) . ?
C2 C3 1.407(12) . ?
C2 C2 1.448(17) 4_575 ?
C3 C5 1.421(16) . ?
C3 C4 1.450(14) . ?
C4 C4 1.34(2) 4_575 ?
C5 C6 1.391(19) . ?
Sb1A S2 2.589(4) 3_566 ?
Sb1A S2 2.598(4) 3_666 ?
Sb1A S3 2.848(4) 1_455 ?

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
S2 In1 S2 180.0 . 3_666 ?
S2 In1 S1 92.80(6) . . ?
S2 In1 S1 87.20(6) 3_666 . ?
S2 In1 S1 87.20(6) . 3_666 ?
S2 In1 S1 92.80(6) 3_666 3_666 ?
S1 In1 S1 180.0 . 3_666 ?
S2 In1 S1 92.52(6) . 1_655 ?
S2 In1 S1 87.47(6) 3_666 1_655 ?
S1 In1 S1 92.12(5) . 1_655 ?
S1 In1 S1 87.88(5) 3_666 1_655 ?
S2 In1 S1 87.48(6) . 3_566 ?
S2 In1 S1 92.53(6) 3_666 3_566 ?
S1 In1 S1 87.88(5) . 3_566 ?
S1 In1 S1 92.12(5) 3_666 3_566 ?
S1 In1 S1 180.0 1_655 3_566 ?
S1 Sb1 S3 91.58(13) . . ?
S1 Sb1 S3 90.90(13) . 1_455 ?
S3 Sb1 S3 97.19(11) . 1_455 ?
S1 Sb1 S2 86.46(11) . 3_666 ?
S3 Sb1 S2 89.84(14) . 3_666 ?
S3 Sb1 S2 172.56(15) 1_455 3_666 ?
S1 Sb1 S2 85.92(11) . 3_566 ?
S3 Sb1 S2 174.09(15) . 3_566 ?
S3 Sb1 S2 88.21(13) 1_455 3_566 ?
S2 Sb1 S2 84.66(7) 3_666 3_566 ?
Sb1 S1 Sb1A 9.41(8) . . ?
Sb1 S1 In1 96.70(9) . . ?
Sb1A S1 In1 90.89(8) . . ?
Sb1 S1 In1 97.32(9) . 1_455 ?
Sb1A S1 In1 90.17(8) . 1_455 ?
In1 S1 In1 92.12(5) . 1_455 ?
In1 S2 Sb1A 90.74(9) . 3_566 ?
In1 S2 Sb1A 91.01(9) . 3_666 ?
Sb1A S2 Sb1A 96.46(10) 3_566 3_666 ?
In1 S2 Sb1 89.28(9) . 3_666 ?
Sb1A S2 Sb1 89.99(12) 3_566 3_666 ?
Sb1A S2 Sb1 6.72(11) 3_666 3_666 ?
In1 S2 Sb1 89.04(8) . 3_566 ?
Sb1A S2 Sb1 5.58(11) 3_566 3_566 ?
Sb1A S2 Sb1 91.17(12) 3_666 3_566 ?
Sb1 S2 Sb1 84.66(7) 3_666 3_566 ?
S3 S3 Sb1 128.49(10) 4_575 . ?
S3 S3 Sb1 127.92(9) 4_575 1_655 ?
Sb1 S3 Sb1 97.19(11) . 1_655 ?
S3 S3 Sb1A 133.26(8) 4_575 1_655 ?
Sb1 S3 Sb1A 90.57(14) . 1_655 ?
Sb1 S3 Sb1A 6.70(11) 1_655 1_655 ?
S3 S3 Sb1A 132.79(8) 4_575 . ?
Sb1 S3 Sb1A 5.54(11) . . ?
Sb1 S3 Sb1A 91.75(13) 1_655 . ?
Sb1A S3 Sb1A 85.11(10) 1_655 . ?
C1 N1 C2 117.0(7) . . ?
N1 C1 C6 123.6(9) . . ?
N1 C2 C3 124.0(8) . . ?
N1 C2 C2 117.4(4) . 4_575 ?
C3 C2 C2 118.6(6) . 4_575 ?
C2 C3 C5 117.1(10) . . ?
C2 C3 C4 121.1(9) . . ?
C5 C3 C4 121.8(9) . . ?
C4 C4 C3 120.2(5) 4_575 . ?
C6 C5 C3 117.9(10) . . ?
C1 C6 C5 120.3(10) . . ?
S1 Sb1A S2 91.55(11) . 3_566 ?
S1 Sb1A S2 90.80(11) . 3_666 ?
S2 Sb1A S2 96.46(10) 3_566 3_666 ?
S1 Sb1A S3 83.79(10) . 1_455 ?
S2 Sb1A S3 89.36(12) 3_566 1_455 ?
S2 Sb1A S3 172.17(14) 3_666 1_455 ?
S1 Sb1A S3 83.17(11) . . ?
S2 Sb1A S3 172.72(14) 3_566 . ?
S2 Sb1A S3 88.64(12) 3_666 . ?
S3 Sb1A S3 85.11(10) 1_455 . ?

_refine_diff_density_max         2.373
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.243

