# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_T3T4MnInS
_database_code_depnum_ccdc_archive 'CCDC 1968156'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Soochow University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-23 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         'C112 H192 In26 Mn4 N32 S51'
_chemical_formula_sum            'C112 H192 In26 Mn4 N32 S51'
_chemical_formula_weight         6827.10

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

_cell_length_a                   22.436(4)
_cell_length_b                   22.436(4)
_cell_length_c                   38.165(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19211(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1568
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      17.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_F_000             13112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.907
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            9157
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.053
_diffrn_reflns_theta_max         17.248
_diffrn_reflns_theta_full        17.248
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             2879
_reflns_number_gt                1698
_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.
 
 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       'Burker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2879
_refine_ls_number_parameters     184
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.2018
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.176
_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
In01 In 0.50423(10) 0.55091(10) 0.66161(7) 0.0417(10) Uani 1 1 d . . . . .
Mn1 Mn 0.54152(16) 0.67160(16) 0.58796(11) 0.0064(12) Uani 1 1 d . U . . .
S1 S 0.5000 0.7500 0.6250 0.015(2) Uani 1 4 d S TU P . .
In02 In 0.38526(10) 0.58663(10) 0.58854(7) 0.0446(10) Uani 1 1 d . . . . .
In03 In 0.42261(11) 0.70860(11) 0.51348(7) 0.0467(10) Uani 1 1 d . . . . .
In04 In 0.12829(10) 0.76187(10) 0.37519(8) 0.0490(10) Uani 1 1 d . . . . .
In05 In 0.0000 0.7500 0.44999(10) 0.0493(13) Uani 1 2 d S T P . .
In06 In 0.27098(11) 0.62718(11) 0.51673(8) 0.0530(10) Uani 1 1 d . . . . .
In07 In 0.13332(11) 0.64020(11) 0.44711(8) 0.0547(10) Uani 1 1 d . . . . .
S009 S 0.5835(4) 0.5920(3) 0.6224(2) 0.042(3) Uani 1 1 d . . . . .
S00A S 0.6196(3) 0.7097(4) 0.5500(3) 0.040(3) Uani 1 1 d . . . . .
S00C S 0.4663(3) 0.6285(4) 0.5504(3) 0.044(3) Uani 1 1 d . . . . .
S00D S 0.0590(4) 0.8196(4) 0.4128(3) 0.045(3) Uani 1 1 d . . . . .
S00E S 0.5000 0.7500 0.4760(4) 0.056(4) Uani 1 2 d S T P . .
S00F S 0.3083(4) 0.5440(4) 0.5528(3) 0.054(3) Uani 1 1 d . . . . .
S00G S 0.3457(4) 0.6683(4) 0.4761(3) 0.057(3) Uani 1 1 d . . . . .
S00H S 0.5447(4) 0.4723(4) 0.6983(3) 0.059(3) Uani 1 1 d . . . . .
S00I S 0.4257(4) 0.5082(4) 0.6266(3) 0.054(3) Uani 1 1 d . . . . .
S00J S 0.1833(4) 0.8287(4) 0.3377(3) 0.060(3) Uani 1 1 d . . . . .
S00K S 0.1947(4) 0.5737(4) 0.4827(3) 0.060(3) Uani 1 1 d . . . . .
S00L S 0.0675(5) 0.6937(4) 0.4875(3) 0.070(3) Uani 1 1 d . . . . .
S00M S 0.1960(4) 0.7065(4) 0.4117(3) 0.070(4) Uani 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
In01 S00I 2.410(9) . ?
In01 S00H 2.429(9) . ?
In01 S009 2.502(9) . ?
In01 S00A 2.516(9) 15_566 ?
Mn1 S009 2.409(9) . ?
Mn1 S00C 2.416(9) . ?
Mn1 S00A 2.430(9) . ?
Mn1 S1 2.441(4) . ?
S1 Mn1 2.441(4) 12_767 ?
S1 Mn1 2.441(4) 15_566 ?
S1 Mn1 2.441(4) 6_564 ?
In02 S00F 2.398(9) . ?
In02 S00I 2.457(9) . ?
In02 S00C 2.510(9) . ?
In02 S009 2.525(9) 15_566 ?
In03 S00G 2.413(9) . ?
In03 S00E 2.435(9) . ?
In03 S00C 2.485(9) . ?
In03 S00A 2.488(9) 6_564 ?
In04 S00M 2.407(10) . ?
In04 S00J 2.413(9) . ?
In04 S00D 2.481(9) . ?
In04 S00D 2.523(9) 11_566 ?
In05 S00L 2.438(9) . ?
In05 S00L 2.438(9) 6_464 ?
In05 S00D 2.491(9) 6_464 ?
In05 S00D 2.492(9) . ?
In06 S00H 2.458(9) 15_566 ?
In06 S00K 2.460(9) . ?
In06 S00G 2.463(9) . ?
In06 S00F 2.467(9) . ?
In07 S00K 2.444(9) . ?
In07 S00J 2.446(10) 11_566 ?
In07 S00L 2.449(10) . ?
In07 S00M 2.454(10) . ?
S009 In02 2.525(9) 12_767 ?
S00A In03 2.488(9) 6_564 ?
S00A In01 2.516(9) 12_767 ?
S00D In04 2.523(9) 16_666 ?
S00E In03 2.434(9) 6_564 ?
S00H In06 2.458(9) 12_767 ?
S00J In07 2.446(9) 16_666 ?

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
S00I In01 S00H 107.7(3) . . ?
S00I In01 S009 109.6(3) . . ?
S00H In01 S009 110.3(3) . . ?
S00I In01 S00A 108.4(3) . 15_566 ?
S00H In01 S00A 109.1(3) . 15_566 ?
S009 In01 S00A 111.7(3) . 15_566 ?
S009 Mn1 S00C 107.5(3) . . ?
S009 Mn1 S00A 107.7(3) . . ?
S00C Mn1 S00A 106.9(3) . . ?
S009 Mn1 S1 111.6(3) . . ?
S00C Mn1 S1 111.4(2) . . ?
S00A Mn1 S1 111.5(2) . . ?
Mn1 S1 Mn1 109.59(10) . 12_767 ?
Mn1 S1 Mn1 109.59(10) . 15_566 ?
Mn1 S1 Mn1 109.23(19) 12_767 15_566 ?
Mn1 S1 Mn1 109.23(19) . 6_564 ?
Mn1 S1 Mn1 109.59(10) 12_767 6_564 ?
Mn1 S1 Mn1 109.59(10) 15_566 6_564 ?
S00F In02 S00I 108.4(3) . . ?
S00F In02 S00C 110.0(3) . . ?
S00I In02 S00C 110.1(3) . . ?
S00F In02 S009 110.0(3) . 15_566 ?
S00I In02 S009 107.5(3) . 15_566 ?
S00C In02 S009 110.8(3) . 15_566 ?
S00G In03 S00E 107.8(4) . . ?
S00G In03 S00C 110.3(3) . . ?
S00E In03 S00C 109.2(3) . . ?
S00G In03 S00A 109.5(3) . 6_564 ?
S00E In03 S00A 108.6(2) . 6_564 ?
S00C In03 S00A 111.4(3) . 6_564 ?
S00M In04 S00J 110.0(3) . . ?
S00M In04 S00D 109.3(4) . . ?
S00J In04 S00D 109.8(3) . . ?
S00M In04 S00D 109.7(3) . 11_566 ?
S00J In04 S00D 108.5(3) . 11_566 ?
S00D In04 S00D 109.6(4) . 11_566 ?
S00L In05 S00L 108.0(5) . 6_464 ?
S00L In05 S00D 109.9(3) . 6_464 ?
S00L In05 S00D 109.3(3) 6_464 6_464 ?
S00L In05 S00D 109.3(3) . . ?
S00L In05 S00D 109.9(3) 6_464 . ?
S00D In05 S00D 110.6(4) 6_464 . ?
S00H In06 S00K 109.0(3) 15_566 . ?
S00H In06 S00G 112.1(3) 15_566 . ?
S00K In06 S00G 108.9(3) . . ?
S00H In06 S00F 112.8(4) 15_566 . ?
S00K In06 S00F 99.3(3) . . ?
S00G In06 S00F 113.8(3) . . ?
S00K In07 S00J 99.9(3) . 11_566 ?
S00K In07 S00L 106.8(4) . . ?
S00J In07 S00L 111.7(4) 11_566 . ?
S00K In07 S00M 110.7(3) . . ?
S00J In07 S00M 113.4(4) 11_566 . ?
S00L In07 S00M 113.3(4) . . ?
Mn1 S009 In01 108.7(3) . . ?
Mn1 S009 In02 108.3(3) . 12_767 ?
In01 S009 In02 107.0(4) . 12_767 ?
Mn1 S00A In03 108.6(3) . 6_564 ?
Mn1 S00A In01 107.6(4) . 12_767 ?
In03 S00A In01 107.7(3) 6_564 12_767 ?
Mn1 S00C In03 108.8(3) . . ?
Mn1 S00C In02 108.2(4) . . ?
In03 S00C In02 108.3(3) . . ?
In04 S00D In05 109.6(3) . . ?
In04 S00D In04 109.6(4) . 16_666 ?
In05 S00D In04 108.6(3) . 16_666 ?
In03 S00E In03 108.0(5) 6_564 . ?
In02 S00F In06 105.1(3) . . ?
In03 S00G In06 104.8(4) . . ?
In01 S00H In06 104.9(3) . 12_767 ?
In01 S00I In02 108.2(3) . . ?
In04 S00J In07 106.8(3) . 16_666 ?
In07 S00K In06 112.8(3) . . ?
In05 S00L In07 105.0(4) . . ?
In04 S00M In07 105.6(3) . . ?

_refine_diff_density_max         1.238
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.183


# start Validation Reply Form
_vrf_THETM01_T3T4MnInS           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction capability of crystalline chalcogenide frameworks is usually weak, and it is hard to harvest high-angle diffraction points.
;
# 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_T3T4FeInS
_database_code_depnum_ccdc_archive 'CCDC 1968157'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Soochow University
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-23 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         'C112 H192 Fe4 In26 N32 O0 S51'
_chemical_formula_sum            'C112 H192 Fe4 In26 N32 O0 S51'
_chemical_formula_weight         6830.74

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

_cell_length_a                   22.329(2)
_cell_length_b                   22.329(2)
_cell_length_c                   38.059(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18975(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2085
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      17.03

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_F_000             13128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.995
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            11910
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.057
_diffrn_reflns_theta_max         17.201
_diffrn_reflns_theta_full        17.201
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2871
_reflns_number_gt                1547
_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.
 
 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       'Burker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2871
_refine_ls_number_parameters     184
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2640
_refine_ls_wR_factor_gt          0.2055
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_restrained_S_all      1.325
_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 0.77068(18) 0.37518(18) 0.51640(11) 0.0608(13) Uani 1 1 d . U . . .
Fe1 Fe 1.0413(3) 0.3274(3) 0.58823(15) 0.0205(16) Uani 1 1 d . U . . .
S1 S 0.6948(6) 0.4300(6) 0.4827(4) 0.067(4) Uani 1 1 d . U . . .
In2 In 0.88665(17) 0.41455(17) 0.58876(10) 0.0531(13) Uani 1 1 d . U . . .
S2 S 0.8465(7) 0.3348(8) 0.4755(4) 0.078(5) Uani 1 1 d . U . . .
In3 In 1.00523(18) 0.44948(17) 0.66147(10) 0.0549(13) Uani 1 1 d . U . . .
S3 S 1.0000 0.2500 0.4762(5) 0.064(6) Uani 1 2 d S TU P . .
S5 S 1.0000 0.2500 0.6250 0.027(4) Uani 1 4 d S TU P . .
In4 In 0.92328(17) 0.29216(18) 0.51334(10) 0.0581(13) Uani 1 1 d . U . . .
S4 S 0.9674(6) 0.3720(6) 0.5506(4) 0.060(3) Uani 1 1 d . U . . .
In6 In 0.63354(19) 0.36182(18) 0.44723(11) 0.0696(14) Uani 1 1 d . U . . .
S6 S 1.1197(6) 0.2912(6) 0.5509(3) 0.056(4) Uani 1 1 d . U . . .
In7 In 0.5000 0.2500 0.45027(15) 0.0669(19) Uani 1 2 d S TU P . .
S7 S 1.0843(6) 0.4060(6) 0.6219(4) 0.055(4) Uani 1 1 d . U . . .
S009 S 0.8099(6) 0.4590(6) 0.5530(4) 0.060(4) Uani 1 1 d . U . . .
S9 S 0.5661(7) 0.3068(7) 0.4872(4) 0.079(5) Uani 1 1 d . U . . .
In8 In 0.62934(18) 0.23911(18) 0.37490(11) 0.0622(13) Uani 1 1 d . U . . .
S8 S 1.0450(7) 0.5277(6) 0.6979(4) 0.064(4) Uani 1 1 d . U . . .
S00A S 0.9257(6) 0.4932(6) 0.6268(4) 0.057(4) Uani 1 1 d . U . . .
S10 S 0.6961(7) 0.2952(8) 0.4120(4) 0.084(5) Uani 1 1 d . U . . .
S11 S 0.6853(6) 0.1712(7) 0.3380(4) 0.075(5) Uani 1 1 d . U . . .
S12 S 0.5719(7) 0.3091(7) 0.3369(4) 0.068(4) Uani 1 1 d . 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 S1 2.452(14) . ?
In1 S2 2.469(15) . ?
In1 S009 2.491(14) . ?
In1 S8 2.494(14) 12_757 ?
Fe1 S7 2.375(13) . ?
Fe1 S6 2.395(14) . ?
Fe1 S4 2.402(14) . ?
Fe1 S5 2.407(6) . ?
S1 In6 2.452(14) . ?
In2 S009 2.403(13) . ?
In2 S00A 2.438(14) . ?
In2 S4 2.504(15) . ?
In2 S7 2.521(14) 12_757 ?
S2 In4 2.433(15) . ?
In3 S8 2.401(14) . ?
In3 S00A 2.418(13) . ?
In3 S6 2.511(14) 12_757 ?
In3 S7 2.517(14) . ?
S3 In4 2.411(11) . ?
S3 In4 2.411(11) 6_654 ?
S5 Fe1 2.407(6) 6_654 ?
S5 Fe1 2.407(6) 15_666 ?
S5 Fe1 2.407(6) 12_757 ?
In4 S4 2.481(15) . ?
In4 S6 2.534(14) 6_654 ?
In6 S10 2.442(17) . ?
In6 S11 2.446(15) 16_656 ?
In6 S9 2.468(16) . ?
S6 In3 2.511(14) 15_666 ?
S6 In4 2.534(14) 6_654 ?
In7 S9 2.400(15) . ?
In7 S9 2.400(15) 6_554 ?
In7 S12 2.513(16) 11_666 ?
In7 S12 2.513(16) 16_656 ?
S7 In2 2.521(14) 15_666 ?
In8 S10 2.404(16) . ?
In8 S11 2.414(15) . ?
In8 S12 2.486(15) . ?
In8 S12 2.536(15) 11_666 ?
S8 In1 2.494(14) 15_666 ?
S11 In6 2.446(15) 11_666 ?
S12 In7 2.513(16) 11_666 ?
S12 In8 2.536(15) 16_656 ?

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
S1 In1 S2 109.1(5) . . ?
S1 In1 S009 99.2(5) . . ?
S2 In1 S009 112.6(5) . . ?
S1 In1 S8 110.1(5) . 12_757 ?
S2 In1 S8 112.2(6) . 12_757 ?
S009 In1 S8 112.8(5) . 12_757 ?
S7 Fe1 S6 105.9(5) . . ?
S7 Fe1 S4 107.0(5) . . ?
S6 Fe1 S4 106.7(5) . . ?
S7 Fe1 S5 111.8(4) . . ?
S6 Fe1 S5 112.5(4) . . ?
S4 Fe1 S5 112.4(4) . . ?
In1 S1 In6 111.3(6) . . ?
S009 In2 S00A 107.1(5) . . ?
S009 In2 S4 109.9(5) . . ?
S00A In2 S4 111.1(5) . . ?
S009 In2 S7 111.2(5) . 12_757 ?
S00A In2 S7 107.1(5) . 12_757 ?
S4 In2 S7 110.3(4) . 12_757 ?
In4 S2 In1 104.7(6) . . ?
S8 In3 S00A 107.0(5) . . ?
S8 In3 S6 109.8(5) . 12_757 ?
S00A In3 S6 107.2(5) . 12_757 ?
S8 In3 S7 111.5(5) . . ?
S00A In3 S7 110.2(5) . . ?
S6 In3 S7 110.9(4) 12_757 . ?
In4 S3 In4 108.3(7) . 6_654 ?
Fe1 S5 Fe1 108.9(3) . 6_654 ?
Fe1 S5 Fe1 109.75(14) . 15_666 ?
Fe1 S5 Fe1 109.76(14) 6_654 15_666 ?
Fe1 S5 Fe1 109.76(14) . 12_757 ?
Fe1 S5 Fe1 109.76(14) 6_654 12_757 ?
Fe1 S5 Fe1 108.9(3) 15_666 12_757 ?
S3 In4 S2 107.9(5) . . ?
S3 In4 S4 109.4(4) . . ?
S2 In4 S4 109.7(5) . . ?
S3 In4 S6 108.2(4) . 6_654 ?
S2 In4 S6 110.7(5) . 6_654 ?
S4 In4 S6 110.9(4) . 6_654 ?
Fe1 S4 In4 108.4(5) . . ?
Fe1 S4 In2 107.8(6) . . ?
In4 S4 In2 108.6(6) . . ?
S10 In6 S11 113.1(6) . 16_656 ?
S10 In6 S1 111.2(5) . . ?
S11 In6 S1 99.5(5) 16_656 . ?
S10 In6 S9 112.6(6) . . ?
S11 In6 S9 111.5(6) 16_656 . ?
S1 In6 S9 108.1(5) . . ?
Fe1 S6 In3 108.6(5) . 15_666 ?
Fe1 S6 In4 107.8(5) . 6_654 ?
In3 S6 In4 106.7(5) 15_666 6_654 ?
S9 In7 S9 108.3(8) . 6_554 ?
S9 In7 S12 110.1(5) . 11_666 ?
S9 In7 S12 108.4(5) 6_554 11_666 ?
S9 In7 S12 108.4(5) . 16_656 ?
S9 In7 S12 110.1(5) 6_554 16_656 ?
S12 In7 S12 111.5(7) 11_666 16_656 ?
Fe1 S7 In3 108.9(5) . . ?
Fe1 S7 In2 109.2(5) . 15_666 ?
In3 S7 In2 106.8(5) . 15_666 ?
In2 S009 In1 104.9(5) . . ?
In7 S9 In6 106.1(6) . . ?
S10 In8 S11 110.4(5) . . ?
S10 In8 S12 109.5(6) . . ?
S11 In8 S12 108.9(5) . . ?
S10 In8 S12 109.0(6) . 11_666 ?
S11 In8 S12 108.4(5) . 11_666 ?
S12 In8 S12 110.6(7) . 11_666 ?
In3 S8 In1 105.4(5) . 15_666 ?
In3 S00A In2 107.2(5) . . ?
In8 S10 In6 106.6(6) . . ?
In8 S11 In6 106.6(6) . 11_666 ?
In8 S12 In7 109.1(6) . 11_666 ?
In8 S12 In8 109.4(6) . 16_656 ?
In7 S12 In8 107.7(5) 11_666 16_656 ?

_refine_diff_density_max         1.946
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.253


# start Validation Reply Form
_vrf_THETM01_T3T4FeInS           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction capability of crystalline chalcogenide frameworks is usually weak, and it is hard to harvest high-angle diffraction points.
;
# end Validation Reply Form

