# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_OCF-89
_audit_block_doi                 10.5517/ccdc.csd.cc1pygfj
_database_code_depnum_ccdc_archive 'CCDC 1577448'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.
2017-11-21 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         'Fe8 In32 S65'
_chemical_formula_sum            'Fe8 In32 S65'
_chemical_formula_weight         6204.94

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'
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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           44
_space_group_name_H-M_alt        'I m m 2'
_space_group_name_Hall           'I 2 -2'

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

_cell_length_a                   47.294(5)
_cell_length_b                   15.6118(17)
_cell_length_c                   22.614(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16697(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4324
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      20.21

_exptl_crystal_description       triangle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             5632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.907
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   
;
Bruker: SADABS v2012/1, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_exptl_absorpt_special_details   
;Department of Chemistry 
University of Anywhere 
Sometown 
Somewhere, UK 
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21410
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         19.782
_diffrn_reflns_theta_full        19.782
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6974
_reflns_number_gt                4282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       
;

Bruker: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin?? USA, 2012.
;
_computing_cell_refinement       
;

Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction        
;

Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_structure_solution    
;
SIR97 ( A. Altomare, M. C. Burla, M. Camalli, G. Cascarano, C. Giacovazzo, 
A. Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna,J. Appl.  Crystallogr. 1999, 32, 115-119.)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;

K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
'

;

_computing_publication_material  
;

WinGX publication routines (L. Farrugia, 
J. Appl. Crystallogr. 1999, 32, 837-838.)
;
_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)+(0.0200P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6974
_refine_ls_number_parameters     261
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002

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 0.67241(4) 0.37713(11) 0.27156(8) 0.0583(7) Uani 1 1 d . . . . .
In02 In 0.71145(4) 0.24951(11) 0.40096(8) 0.0579(6) Uani 1 1 d . . . . .
S2 S 0.5000 0.5000 0.6886(9) 0.146(8) Uani 1 4 d S T P . .
In03 In 0.74864(4) 0.37345(11) 0.52420(9) 0.0594(6) Uani 1 1 d . . . . .
In04 In 0.70321(6) 0.5000 0.64526(12) 0.0593(9) Uani 1 2 d S T P . .
In05 In 0.78415(6) 0.5000 0.65017(12) 0.0588(9) Uani 1 2 d S T P . .
In06 In 0.62709(4) 0.74938(11) 0.38971(8) 0.0623(6) Uani 1 1 d . . . . .
In07 In 0.67324(4) 0.12915(10) 0.27716(8) 0.0622(7) Uani 1 1 d . . . . .
In08 In 0.58397(4) 0.62758(11) 0.50585(9) 0.0680(7) Uani 1 1 d . . . . .
In09 In 0.62272(6) 0.5000 0.63533(14) 0.0750(10) Uani 1 2 d S T P . .
In0A In 0.54088(6) 0.5000 0.62105(13) 0.0859(11) Uani 1 2 d S T P . .
Fe0B Fe 0.66599(7) 0.6225(2) 0.51575(16) 0.0511(11) Uani 1 1 d . . . . .
Fe0C Fe 0.71007(11) 0.5000 0.3994(2) 0.0498(17) Uani 1 2 d S T P . .
Fe0D Fe 0.62836(11) 0.5000 0.3898(2) 0.0532(17) Uani 1 2 d S T P . .
S00E S 0.6676(2) 0.5000 0.4540(4) 0.062(3) Uani 1 2 d S T P . .
S00F S 0.82790(19) 0.5000 0.7109(3) 0.043(3) Uani 1 2 d S T P . .
S00G S 0.71335(14) 0.3817(4) 0.3379(3) 0.061(2) Uani 1 1 d . . . . .
S00H S 0.62704(13) 0.3804(4) 0.3260(3) 0.059(2) Uani 1 1 d . . . . .
S00I S 0.70424(14) 0.6279(4) 0.5820(3) 0.063(2) Uani 1 1 d . . . . .
S00J S 0.7508(2) 0.5000 0.4572(4) 0.060(3) Uani 1 2 d S T P . .
S00K S 0.62556(13) 0.6316(4) 0.5752(3) 0.063(2) Uani 1 1 d . . . . .
S00L S 0.5858(2) 0.5000 0.4399(4) 0.070(3) Uani 1 2 d S T P . .
S00M S 0.75216(14) 0.2452(4) 0.4653(3) 0.062(2) Uani 1 1 d . . . . .
S00N S 0.66743(14) 0.7479(4) 0.4598(3) 0.059(2) Uani 1 1 d . . . . .
S00O S 0.6742(2) 0.5000 0.2088(4) 0.068(3) Uani 1 2 d S T P . .
S00P S 0.78793(14) 0.3695(4) 0.5915(3) 0.076(2) Uani 1 1 d . . . . .
S00Q S 0.62876(15) 0.1212(4) 0.3313(3) 0.080(3) Uani 1 1 d . . . . .
S00R S 0.71392(15) 0.1216(4) 0.3407(3) 0.079(3) Uani 1 1 d . . . . .
S00S S 0.67561(17) 0.2516(3) 0.2110(3) 0.083(3) Uani 1 1 d . . . . .
S00T S 0.7418(2) 0.5000 0.7138(5) 0.093(4) Uani 1 2 d S T P . .
S00U S 0.6611(2) 0.5000 0.7054(4) 0.086(4) Uani 1 2 d S T P . .
S00V S 0.58381(15) 0.7537(4) 0.4460(3) 0.084(3) Uani 1 1 d . . . . .
S00X S 0.5801(2) 0.5000 0.6900(5) 0.115(5) Uani 1 2 d S T P . .
S00Y S 0.54087(16) 0.6274(5) 0.5627(3) 0.109(3) 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 S00O 2.387(6) . ?
In01 S00S 2.396(6) . ?
In01 S00G 2.451(7) . ?
In01 S00H 2.474(7) . ?
In02 S00M 2.415(7) . ?
In02 S00R 2.420(6) . ?
In02 S00N 2.470(7) 3_565 ?
In02 S00G 2.510(6) . ?
S2 In0A 2.464(13) 2_665 ?
S2 In0A 2.464(13) . ?
In03 S00P 2.402(7) . ?
In03 S00M 2.410(6) . ?
In03 S00I 2.474(7) 3_565 ?
In03 S00J 2.491(6) . ?
In04 S00T 2.394(11) . ?
In04 S00U 2.412(10) . ?
In04 S00I 2.456(6) . ?
In04 S00I 2.456(6) 3_565 ?
In05 S00P 2.439(6) 3_565 ?
In05 S00P 2.439(6) . ?
In05 S00T 2.468(11) . ?
In05 S00F 2.484(9) . ?
In06 S00V 2.412(7) . ?
In06 S00Q 2.415(6) 3_565 ?
In06 S00N 2.480(7) . ?
In06 S00H 2.486(6) 3_565 ?
In07 S00R 2.405(7) . ?
In07 S00S 2.430(6) . ?
In07 S00Q 2.437(7) . ?
In07 S00F 2.512(5) 6_654 ?
In08 S00V 2.389(7) . ?
In08 S00Y 2.410(7) . ?
In08 S00L 2.490(6) . ?
In08 S00K 2.516(7) . ?
In09 S00X 2.366(11) . ?
In09 S00U 2.408(11) . ?
In09 S00K 2.468(7) 3_565 ?
In09 S00K 2.468(7) . ?
In0A S00Y 2.387(8) . ?
In0A S00Y 2.387(8) 3_565 ?
In0A S00X 2.421(13) . ?
Fe0B S00N 2.332(7) . ?
Fe0B S00K 2.342(7) . ?
Fe0B S00I 2.350(7) . ?
Fe0B S00E 2.369(6) . ?
Fe0C S00G 2.317(7) 3_565 ?
Fe0C S00G 2.317(7) . ?
Fe0C S00J 2.327(11) . ?
Fe0C S00E 2.359(11) . ?
Fe0D S00L 2.310(11) . ?
Fe0D S00E 2.355(11) . ?
Fe0D S00H 2.361(7) . ?
Fe0D S00H 2.361(7) 3_565 ?
S00E Fe0B 2.369(6) 3_565 ?
S00F In07 2.512(5) 8_655 ?
S00F In07 2.512(5) 6_655 ?
S00H In06 2.486(6) 3_565 ?
S00I In03 2.473(7) 3_565 ?
S00J In03 2.491(6) 3_565 ?
S00L In08 2.490(6) 3_565 ?
S00N In02 2.470(7) 3_565 ?
S00O In01 2.387(6) 3_565 ?
S00Q In06 2.415(6) 3_565 ?

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
S00O In01 S00S 108.4(2) . . ?
S00O In01 S00G 108.2(3) . . ?
S00S In01 S00G 108.9(2) . . ?
S00O In01 S00H 108.0(3) . . ?
S00S In01 S00H 110.9(2) . . ?
S00G In01 S00H 112.3(2) . . ?
S00M In02 S00R 106.1(2) . . ?
S00M In02 S00N 110.3(2) . 3_565 ?
S00R In02 S00N 110.9(2) . 3_565 ?
S00M In02 S00G 109.7(2) . . ?
S00R In02 S00G 110.9(2) . . ?
S00N In02 S00G 108.8(2) 3_565 . ?
In0A S2 In0A 103.4(8) 2_665 . ?
S00P In03 S00M 105.9(2) . . ?
S00P In03 S00I 108.8(3) . 3_565 ?
S00M In03 S00I 110.1(2) . 3_565 ?
S00P In03 S00J 112.0(3) . . ?
S00M In03 S00J 108.7(2) . . ?
S00I In03 S00J 111.2(3) 3_565 . ?
S00T In04 S00U 105.3(4) . . ?
S00T In04 S00I 111.2(2) . . ?
S00U In04 S00I 110.2(2) . . ?
S00T In04 S00I 111.2(2) . 3_565 ?
S00U In04 S00I 110.1(2) . 3_565 ?
S00I In04 S00I 108.7(3) . 3_565 ?
S00P In05 S00P 113.4(3) 3_565 . ?
S00P In05 S00T 112.1(2) 3_565 . ?
S00P In05 S00T 112.1(2) . . ?
S00P In05 S00F 103.9(2) 3_565 . ?
S00P In05 S00F 103.9(2) . . ?
S00T In05 S00F 110.7(3) . . ?
S00V In06 S00Q 107.0(2) . 3_565 ?
S00V In06 S00N 108.4(2) . . ?
S00Q In06 S00N 109.4(2) 3_565 . ?
S00V In06 S00H 109.2(2) . 3_565 ?
S00Q In06 S00H 111.4(2) 3_565 3_565 ?
S00N In06 S00H 111.3(2) . 3_565 ?
S00R In07 S00S 111.7(3) . . ?
S00R In07 S00Q 112.8(3) . . ?
S00S In07 S00Q 112.9(2) . . ?
S00R In07 S00F 109.5(2) . 6_654 ?
S00S In07 S00F 105.4(2) . 6_654 ?
S00Q In07 S00F 103.9(2) . 6_654 ?
S00V In08 S00Y 107.5(3) . . ?
S00V In08 S00L 108.7(2) . . ?
S00Y In08 S00L 110.4(3) . . ?
S00V In08 S00K 109.6(2) . . ?
S00Y In08 S00K 109.2(3) . . ?
S00L In08 S00K 111.5(3) . . ?
S00X In09 S00U 107.4(4) . . ?
S00X In09 S00K 109.5(2) . 3_565 ?
S00U In09 S00K 108.8(2) . 3_565 ?
S00X In09 S00K 109.5(2) . . ?
S00U In09 S00K 108.8(2) . . ?
S00K In09 S00K 112.7(3) 3_565 . ?
S00Y In0A S00Y 112.9(4) . 3_565 ?
S00Y In0A S00X 110.8(2) . . ?
S00Y In0A S00X 110.9(2) 3_565 . ?
S00Y In0A S2 110.0(3) . . ?
S00Y In0A S2 110.0(3) 3_565 . ?
S00X In0A S2 101.6(5) . . ?
S00N Fe0B S00K 106.5(3) . . ?
S00N Fe0B S00I 107.1(3) . . ?
S00K Fe0B S00I 105.1(3) . . ?
S00N Fe0B S00E 110.9(3) . . ?
S00K Fe0B S00E 114.4(3) . . ?
S00I Fe0B S00E 112.3(3) . . ?
S00G Fe0C S00G 105.7(4) 3_565 . ?
S00G Fe0C S00J 106.4(3) 3_565 . ?
S00G Fe0C S00J 106.4(3) . . ?
S00G Fe0C S00E 111.8(2) 3_565 . ?
S00G Fe0C S00E 111.8(2) . . ?
S00J Fe0C S00E 114.3(4) . . ?
S00L Fe0D S00E 112.6(4) . . ?
S00L Fe0D S00H 106.0(3) . . ?
S00E Fe0D S00H 113.4(2) . . ?
S00L Fe0D S00H 106.0(3) . 3_565 ?
S00E Fe0D S00H 113.4(2) . 3_565 ?
S00H Fe0D S00H 104.6(4) . 3_565 ?
Fe0D S00E Fe0C 110.4(4) . . ?
Fe0D S00E Fe0B 109.8(3) . . ?
Fe0C S00E Fe0B 109.6(3) . . ?
Fe0D S00E Fe0B 109.8(3) . 3_565 ?
Fe0C S00E Fe0B 109.6(3) . 3_565 ?
Fe0B S00E Fe0B 107.7(4) . 3_565 ?
In05 S00F In07 108.2(3) . 8_655 ?
In05 S00F In07 108.2(3) . 6_655 ?
In07 S00F In07 106.8(3) 8_655 6_655 ?
Fe0C S00G In01 109.7(3) . . ?
Fe0C S00G In02 108.2(3) . . ?
In01 S00G In02 107.2(2) . . ?
Fe0D S00H In01 107.3(3) . . ?
Fe0D S00H In06 106.9(3) . 3_565 ?
In01 S00H In06 105.7(2) . 3_565 ?
Fe0B S00I In04 109.1(3) . . ?
Fe0B S00I In03 108.4(3) . 3_565 ?
In04 S00I In03 108.5(3) . 3_565 ?
Fe0C S00J In03 107.9(3) . . ?
Fe0C S00J In03 107.9(3) . 3_565 ?
In03 S00J In03 104.9(3) . 3_565 ?
Fe0B S00K In09 108.1(3) . . ?
Fe0B S00K In08 106.2(3) . . ?
In09 S00K In08 106.3(2) . . ?
Fe0D S00L In08 108.9(3) . . ?
Fe0D S00L In08 108.9(3) . 3_565 ?
In08 S00L In08 106.2(4) . 3_565 ?
In03 S00M In02 104.7(2) . . ?
Fe0B S00N In02 109.3(3) . 3_565 ?
Fe0B S00N In06 109.4(3) . . ?
In02 S00N In06 107.7(2) 3_565 . ?
In01 S00O In01 106.9(4) 3_565 . ?
In03 S00P In05 105.5(3) . . ?
In06 S00Q In07 105.1(2) 3_565 . ?
In07 S00R In02 104.9(2) . . ?
In01 S00S In07 106.8(2) . . ?
In04 S00T In05 103.9(4) . . ?
In09 S00U In04 104.6(4) . . ?
In08 S00V In06 105.8(3) . . ?
In09 S00X In0A 108.5(5) . . ?
In0A S00Y In08 107.2(3) . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.091



