# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_OCF-99-MnInS
_audit_block_doi                 10.5517/ccdc.csd.cc1zvwk8
_database_code_depnum_ccdc_archive 'CCDC 1843091'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_audit_creation_date             2018-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H151 In16 Mn4 N11 S33'
_chemical_formula_sum            'C63 H151 In16 Mn4 N11 S33'
_chemical_formula_weight         4177.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4022(12)
_cell_length_b                   26.9527(19)
_cell_length_c                   30.407(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.851(2)
_cell_angle_gamma                90
_cell_volume                     14051.6(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9220
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8072
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42259
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        18.848
_diffrn_reflns_theta_max         18.848
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9299
_reflns_number_total             11045
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.901
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+640.8503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1520
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
In9 In 0.78492(8) 0.26973(5) 0.13156(4) 0.0234(4) Uani 1 1 d . . . . .
In1 In 0.72756(8) 0.61189(5) 0.28266(4) 0.0215(4) Uani 1 1 d . . . . .
In10 In 0.98394(8) 0.28397(5) 0.21615(4) 0.0236(4) Uani 1 1 d . . . . .
In2 In 0.80787(8) 0.50716(5) 0.21503(4) 0.0241(4) Uani 1 1 d . . . . .
In8 In 0.98238(8) 0.29768(5) 0.08887(4) 0.0244(4) Uani 1 1 d . . . . .
In14 In 0.58605(8) 0.24394(5) 0.30958(4) 0.0238(4) Uani 1 1 d . . . . .
In6 In 0.50030(8) 0.36214(5) 0.23926(5) 0.0243(4) Uani 1 1 d . . . . .
In11 In 0.58865(8) 0.25101(5) 0.17330(4) 0.0248(4) Uani 1 1 d . . . . .
In4 In 0.81037(8) 0.49309(5) 0.34773(4) 0.0238(4) Uani 1 1 d . . . . .
In5 In 0.89527(8) 0.40359(5) 0.14957(4) 0.0252(4) Uani 1 1 d . . . . .
In7 In 0.89919(8) 0.37591(5) 0.40947(4) 0.0233(4) Uani 1 1 d . . . . .
In13 In 0.39993(8) 0.22952(5) 0.21944(4) 0.0248(4) Uani 1 1 d . . . . .
In3 In 0.60800(8) 0.48655(5) 0.26021(4) 0.0242(4) Uani 1 1 d . . . . .
In16 In 0.98132(8) 0.25457(5) 0.47019(4) 0.0255(4) Uani 1 1 d . . . . .
In15 In 0.78750(8) 0.24071(5) 0.38579(4) 0.0251(4) Uani 1 1 d . . . . .
In12 In 0.98791(8) 0.27052(5) 0.34460(4) 0.0264(4) Uani 1 1 d . . . . .
Mn4 Mn 0.78881(17) 0.26078(10) 0.26053(9) 0.0225(7) Uani 1 1 d . . . . .
Mn2 Mn 0.69659(16) 0.37954(10) 0.19388(9) 0.0239(7) Uani 1 1 d . . . . .
Mn3 Mn 0.89457(16) 0.38897(10) 0.27976(9) 0.0203(7) Uani 1 1 d . . . . .
Mn1 Mn 0.69666(16) 0.36685(10) 0.32340(9) 0.0232(7) Uani 1 1 d . . . . .
S23 S 0.8595(3) 0.23712(18) 0.20163(15) 0.0253(13) Uani 1 1 d . . . . .
S11 S 0.7664(3) 0.36149(18) 0.13346(15) 0.0223(12) Uani 1 1 d . . . . .
S14 S 0.7693(3) 0.34932(18) 0.26417(15) 0.0234(12) Uani 1 1 d . . . . .
S5 S 0.6766(3) 0.46848(18) 0.19713(16) 0.0238(12) Uani 1 1 d . . . . .
S29 S 0.2650(3) 0.20068(17) 0.20449(16) 0.0256(13) Uani 1 1 d . . . . .
S6 S 0.8838(3) 0.47802(17) 0.28607(16) 0.0237(12) Uani 1 1 d . . . . .
S13 S 0.5685(3) 0.34145(18) 0.17614(16) 0.0272(13) Uani 1 1 d . . . . .
S12 S 0.9711(3) 0.37526(19) 0.22164(16) 0.0294(13) Uani 1 1 d . . . . .
S22 S 0.6579(3) 0.2300(2) 0.11373(16) 0.0322(14) Uani 1 1 d . . . . .
S18 S 0.7707(3) 0.33301(18) 0.39115(16) 0.0260(13) Uani 1 1 d . . . . .
S26 S 0.6601(3) 0.22398(18) 0.24800(16) 0.0253(13) Uani 1 1 d . . . . .
S17 S 0.5659(3) 0.33349(18) 0.31430(16) 0.0273(13) Uani 1 1 d . . . . .
S15 S 0.9755(3) 0.36177(18) 0.34904(16) 0.0268(13) Uani 1 1 d . . . . .
S20 S 0.8572(3) 0.25283(19) 0.07175(16) 0.0281(13) Uani 1 1 d . . . . .
S19 S 0.9515(3) 0.34233(18) 0.48319(16) 0.0282(13) Uani 1 1 d . . . . .
S3 S 0.7895(3) 0.58182(17) 0.35660(16) 0.0254(13) Uani 1 1 d . . . . .
S1 S 0.7958(3) 0.59613(18) 0.21963(17) 0.0304(13) Uani 1 1 d . . . . .
S7 S 0.4785(3) 0.45146(19) 0.24467(17) 0.0310(13) Uani 1 1 d . . . . .
S21 S 1.0645(3) 0.27202(19) 0.15919(15) 0.0266(13) Uani 1 1 d . . . . .
S16 S 0.3771(3) 0.31963(18) 0.21879(18) 0.0318(14) Uani 1 1 d . . . . .
S33 S 1.0683(3) 0.22398(19) 0.53587(16) 0.0289(13) Uani 1 1 d . . . . .
S31 S 0.6570(3) 0.20631(18) 0.37641(16) 0.0284(13) Uani 1 1 d . . . . .
S4 S 0.8731(3) 0.49201(19) 0.15220(18) 0.0362(14) Uani 1 1 d . . . . .
S8 S 0.6780(3) 0.45518(18) 0.33358(16) 0.0269(13) Uani 1 1 d . . . . .
S30 S 0.4622(3) 0.2006(2) 0.29303(17) 0.0335(14) Uani 1 1 d . . . . .
S2 S 0.5951(3) 0.57672(18) 0.26496(17) 0.0299(13) Uani 1 1 d . . . . .
S24 S 1.0576(3) 0.2485(2) 0.28392(17) 0.0367(15) Uani 1 1 d . . . . .
S27 S 0.8643(3) 0.22259(19) 0.32607(16) 0.0298(13) Uani 1 1 d . . . . .
S10 S 0.9577(3) 0.38718(19) 0.08575(17) 0.0346(14) Uani 1 1 d . . . . .
S9 S 0.8805(3) 0.46359(18) 0.41840(16) 0.0286(13) Uani 1 1 d . . . . .
S25 S 0.4693(3) 0.20154(19) 0.16060(17) 0.0329(14) Uani 1 1 d . . . . .
S28 S 1.0656(3) 0.2432(2) 0.41370(16) 0.0333(14) Uani 1 1 d . . . . .
S32 S 0.8603(3) 0.2051(2) 0.45379(16) 0.0383(15) 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
In9 S23 2.459(5) . ?
In9 S11 2.496(5) . ?
In9 S22 2.433(5) . ?
In9 S20 2.424(5) . ?
In1 S29 2.425(5) 2_655 ?
In1 S3 2.458(5) . ?
In1 S1 2.458(5) . ?
In1 S2 2.466(5) . ?
In10 S23 2.481(5) . ?
In10 S12 2.479(5) . ?
In10 S21 2.429(5) . ?
In10 S24 2.429(5) . ?
In2 S5 2.486(5) . ?
In2 S6 2.460(5) . ?
In2 S1 2.413(5) . ?
In2 S4 2.418(5) . ?
In8 S20 2.468(5) . ?
In8 S21 2.459(5) . ?
In8 S33 2.449(5) 4_565 ?
In8 S10 2.449(5) . ?
In14 S26 2.506(5) . ?
In14 S17 2.447(5) . ?
In14 S31 2.413(5) . ?
In14 S30 2.428(5) . ?
In6 S13 2.486(5) . ?
In6 S17 2.493(5) . ?
In6 S7 2.447(5) . ?
In6 S16 2.416(5) . ?
In11 S13 2.467(5) . ?
In11 S22 2.408(5) . ?
In11 S26 2.504(5) . ?
In11 S25 2.442(5) . ?
In4 S6 2.476(5) . ?
In4 S3 2.441(5) . ?
In4 S8 2.490(5) . ?
In4 S9 2.417(5) . ?
In5 S11 2.486(5) . ?
In5 S12 2.478(5) . ?
In5 S4 2.418(5) . ?
In5 S10 2.421(5) . ?
In7 S18 2.495(5) . ?
In7 S15 2.474(5) . ?
In7 S19 2.444(5) . ?
In7 S9 2.407(5) . ?
In13 S29 2.441(5) . ?
In13 S16 2.461(5) . ?
In13 S30 2.441(5) . ?
In13 S25 2.443(5) . ?
In3 S5 2.474(5) . ?
In3 S7 2.415(5) . ?
In3 S8 2.499(5) . ?
In3 S2 2.447(5) . ?
In16 S19 2.468(5) . ?
In16 S33 2.434(5) . ?
In16 S28 2.461(5) . ?
In16 S32 2.470(6) . ?
In15 S18 2.513(5) . ?
In15 S31 2.425(5) . ?
In15 S27 2.480(5) . ?
In15 S32 2.431(5) . ?
In12 S15 2.474(5) . ?
In12 S24 2.448(5) . ?
In12 S27 2.490(5) . ?
In12 S28 2.411(5) . ?
Mn4 S23 2.425(5) . ?
Mn4 S14 2.416(5) . ?
Mn4 S26 2.420(6) . ?
Mn4 S27 2.421(5) . ?
Mn2 S11 2.419(5) . ?
Mn2 S14 2.430(5) . ?
Mn2 S5 2.427(5) . ?
Mn2 S13 2.430(6) . ?
Mn3 S14 2.402(5) . ?
Mn3 S6 2.418(5) . ?
Mn3 S12 2.417(6) . ?
Mn3 S15 2.438(5) . ?
Mn1 S14 2.417(6) . ?
Mn1 S18 2.414(5) . ?
Mn1 S17 2.417(6) . ?
Mn1 S8 2.430(6) . ?

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
S23 In9 S11 112.65(16) . . ?
S22 In9 S23 111.12(18) . . ?
S22 In9 S11 108.97(18) . . ?
S20 In9 S23 108.57(17) . . ?
S20 In9 S11 106.80(17) . . ?
S20 In9 S22 108.56(17) . . ?
S29 In1 S3 100.08(16) 2_655 . ?
S29 In1 S1 106.06(17) 2_655 . ?
S29 In1 S2 115.89(17) 2_655 . ?
S3 In1 S2 108.68(17) . . ?
S1 In1 S3 117.48(17) . . ?
S1 In1 S2 108.76(18) . . ?
S12 In10 S23 115.56(17) . . ?
S21 In10 S23 113.49(17) . . ?
S21 In10 S12 104.42(18) . . ?
S24 In10 S23 105.59(18) . . ?
S24 In10 S12 111.97(18) . . ?
S24 In10 S21 105.51(18) . . ?
S6 In2 S5 113.20(16) . . ?
S1 In2 S5 110.08(17) . . ?
S1 In2 S6 107.78(17) . . ?
S1 In2 S4 105.72(18) . . ?
S4 In2 S5 107.12(18) . . ?
S4 In2 S6 112.68(18) . . ?
S21 In8 S20 113.98(17) . . ?
S33 In8 S20 111.15(17) 4_565 . ?
S33 In8 S21 100.11(16) 4_565 . ?
S10 In8 S20 109.36(18) . . ?
S10 In8 S21 112.51(18) . . ?
S10 In8 S33 109.40(18) . 4_565 ?
S17 In14 S26 110.64(17) . . ?
S31 In14 S26 106.55(17) . . ?
S31 In14 S17 115.02(17) . . ?
S31 In14 S30 106.27(18) . . ?
S30 In14 S26 107.05(17) . . ?
S30 In14 S17 110.88(18) . . ?
S13 In6 S17 115.63(17) . . ?
S7 In6 S13 111.88(17) . . ?
S7 In6 S17 107.17(17) . . ?
S16 In6 S13 102.37(18) . . ?
S16 In6 S17 109.65(18) . . ?
S16 In6 S7 110.05(17) . . ?
S13 In11 S26 107.90(16) . . ?
S22 In11 S13 110.56(18) . . ?
S22 In11 S26 112.31(18) . . ?
S22 In11 S25 105.90(18) . . ?
S25 In11 S13 115.01(18) . . ?
S25 In11 S26 105.14(17) . . ?
S6 In4 S8 112.58(17) . . ?
S3 In4 S6 110.50(16) . . ?
S3 In4 S8 105.69(17) . . ?
S9 In4 S6 111.81(17) . . ?
S9 In4 S3 106.62(17) . . ?
S9 In4 S8 109.29(18) . . ?
S12 In5 S11 111.08(17) . . ?
S4 In5 S11 108.22(18) . . ?
S4 In5 S12 109.78(18) . . ?
S4 In5 S10 107.62(18) . . ?
S10 In5 S11 105.78(18) . . ?
S10 In5 S12 114.10(18) . . ?
S15 In7 S18 109.71(16) . . ?
S19 In7 S18 102.26(17) . . ?
S19 In7 S15 117.45(17) . . ?
S9 In7 S18 110.31(18) . . ?
S9 In7 S15 109.57(18) . . ?
S9 In7 S19 107.25(17) . . ?
S29 In13 S16 99.44(17) . . ?
S29 In13 S30 109.31(17) . . ?
S29 In13 S25 110.22(17) . . ?
S30 In13 S16 111.64(18) . . ?
S30 In13 S25 112.03(19) . . ?
S25 In13 S16 113.47(18) . . ?
S5 In3 S8 113.56(17) . . ?
S7 In3 S5 109.20(17) . . ?
S7 In3 S8 109.75(18) . . ?
S7 In3 S2 107.95(18) . . ?
S2 In3 S5 107.61(18) . . ?
S2 In3 S8 108.59(17) . . ?
S19 In16 S32 110.78(19) . . ?
S33 In16 S19 108.14(17) . . ?
S33 In16 S28 99.73(17) . . ?
S33 In16 S32 111.82(17) . . ?
S28 In16 S19 113.42(18) . . ?
S28 In16 S32 112.42(19) . . ?
S31 In15 S18 105.60(17) . . ?
S31 In15 S27 116.74(18) . . ?
S31 In15 S32 106.91(18) . . ?
S27 In15 S18 109.01(17) . . ?
S32 In15 S18 112.67(17) . . ?
S32 In15 S27 106.09(19) . . ?
S15 In12 S27 116.60(17) . . ?
S24 In12 S15 109.96(18) . . ?
S24 In12 S27 102.94(19) . . ?
S28 In12 S15 107.27(18) . . ?
S28 In12 S24 107.85(18) . . ?
S28 In12 S27 111.90(18) . . ?
S14 Mn4 S23 112.8(2) . . ?
S14 Mn4 S26 106.2(2) . . ?
S14 Mn4 S27 116.3(2) . . ?
S26 Mn4 S23 110.4(2) . . ?
S26 Mn4 S27 108.2(2) . . ?
S27 Mn4 S23 102.9(2) . . ?
S11 Mn2 S14 110.32(19) . . ?
S11 Mn2 S5 108.90(19) . . ?
S11 Mn2 S13 107.91(19) . . ?
S5 Mn2 S14 110.61(19) . . ?
S5 Mn2 S13 107.1(2) . . ?
S13 Mn2 S14 111.92(19) . . ?
S14 Mn3 S6 112.2(2) . . ?
S14 Mn3 S12 112.5(2) . . ?
S14 Mn3 S15 114.0(2) . . ?
S6 Mn3 S15 105.73(19) . . ?
S12 Mn3 S6 105.6(2) . . ?
S12 Mn3 S15 106.06(19) . . ?
S14 Mn1 S17 116.33(19) . . ?
S14 Mn1 S8 112.6(2) . . ?
S18 Mn1 S14 106.94(19) . . ?
S18 Mn1 S17 108.1(2) . . ?
S18 Mn1 S8 108.97(19) . . ?
S17 Mn1 S8 103.6(2) . . ?
In9 S23 In10 106.70(19) . . ?
Mn4 S23 In9 106.68(19) . . ?
Mn4 S23 In10 105.80(19) . . ?
In5 S11 In9 109.95(18) . . ?
Mn2 S11 In9 107.48(19) . . ?
Mn2 S11 In5 108.17(19) . . ?
Mn4 S14 Mn2 110.3(2) . . ?
Mn4 S14 Mn1 108.8(2) . . ?
Mn3 S14 Mn4 108.6(2) . . ?
Mn3 S14 Mn2 110.0(2) . . ?
Mn3 S14 Mn1 109.8(2) . . ?
Mn1 S14 Mn2 109.3(2) . . ?
In3 S5 In2 107.15(18) . . ?
Mn2 S5 In2 106.86(19) . . ?
Mn2 S5 In3 108.5(2) . . ?
In1 S29 In13 105.14(18) 2_645 . ?
In2 S6 In4 110.07(19) . . ?
Mn3 S6 In2 106.53(19) . . ?
Mn3 S6 In4 106.26(19) . . ?
In11 S13 In6 109.78(19) . . ?
Mn2 S13 In6 105.95(19) . . ?
Mn2 S13 In11 107.1(2) . . ?
In5 S12 In10 106.67(19) . . ?
Mn3 S12 In10 105.5(2) . . ?
Mn3 S12 In5 108.8(2) . . ?
In11 S22 In9 106.34(18) . . ?
In7 S18 In15 111.31(19) . . ?
Mn1 S18 In7 110.0(2) . . ?
Mn1 S18 In15 111.7(2) . . ?
In11 S26 In14 112.13(19) . . ?
Mn4 S26 In14 112.01(19) . . ?
Mn4 S26 In11 109.03(19) . . ?
In14 S17 In6 107.44(19) . . ?
Mn1 S17 In14 103.4(2) . . ?
Mn1 S17 In6 105.33(19) . . ?
In7 S15 In12 104.88(19) . . ?
Mn3 S15 In7 106.9(2) . . ?
Mn3 S15 In12 107.14(19) . . ?
In9 S20 In8 107.58(19) . . ?
In7 S19 In16 105.28(18) . . ?
In4 S3 In1 105.80(17) . . ?
In2 S1 In1 105.99(19) . . ?
In3 S7 In6 104.37(18) . . ?
In10 S21 In8 105.20(18) . . ?
In6 S16 In13 109.3(2) . . ?
In16 S33 In8 104.86(19) . 4_566 ?
In14 S31 In15 105.80(19) . . ?
In5 S4 In2 107.0(2) . . ?
In4 S8 In3 108.09(19) . . ?
Mn1 S8 In4 106.5(2) . . ?
Mn1 S8 In3 105.85(19) . . ?
In14 S30 In13 106.0(2) . . ?
In3 S2 In1 107.62(19) . . ?
In10 S24 In12 106.6(2) . . ?
In15 S27 In12 106.57(19) . . ?
Mn4 S27 In15 103.6(2) . . ?
Mn4 S27 In12 107.0(2) . . ?
In5 S10 In8 104.40(19) . . ?
In7 S9 In4 106.26(18) . . ?
In11 S25 In13 103.24(19) . . ?
In12 S28 In16 104.94(19) . . ?
In15 S32 In16 105.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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-98-ZnInS
_database_code_depnum_ccdc_archive 'CCDC 1843095'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_audit_creation_date             2018-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(In32 S66 Zn8)'
_chemical_formula_sum            'C10.06 H27.02 In4 N4.41 S8.25 Zn'
_chemical_formula_weight         998.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.872(4)
_cell_length_b                   21.889(4)
_cell_length_c                   24.682(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.475(7)
_cell_angle_gamma                90
_cell_volume                     11741(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9487
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1747 before and 0.1024 after correction.
The Ratio of minimum to maximum transmission is 0.7461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1905
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11957
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        17.226
_diffrn_reflns_theta_max         17.226
_diffrn_reflns_theta_min         1.615
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3043
_reflns_number_total             3500
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.362
_refine_diff_density_min         -3.023
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1398P)²+3718.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.2999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S8) \\sim Ueq, Uanis(S18) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(S9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
In2 In 0.41688(13) 0.65844(13) 0.08190(11) 0.0196(11) Uani 1 1 d . . . . .
Zn1 Zn 0.56928(18) 0.7832(2) 0.30500(16) 0.0135(14) Uani 1 1 d . . . . .
S6 S 0.7586(5) 0.7199(6) 0.2493(5) 0.047(4) Uani 1 1 d . . . . .
In3 In 0.44567(12) 0.91071(13) 0.30452(11) 0.0210(11) Uani 1 1 d . . . . .
S12 S 0.7728(6) 0.5937(7) 0.3582(6) 0.064(5) Uani 1 1 d . . . . .
In1 In 0.54087(13) 0.78305(13) 0.08123(11) 0.0205(11) Uani 1 1 d . . . . .
S13 S 0.6409(6) 0.4649(6) 0.3560(5) 0.048(4) Uani 1 1 d . . . . .
In7 In 0.70906(13) 0.53262(14) 0.41444(12) 0.0268(11) Uani 1 1 d . . . . .
S11 S 0.6267(5) 0.5951(5) 0.2442(4) 0.030(3) Uani 1 1 d . . . . .
In8 In 0.83322(13) 0.40815(13) 0.41553(12) 0.0238(11) Uani 1 1 d . . . . .
S7 S 0.6112(5) 0.7171(5) 0.1367(4) 0.035(3) Uani 1 1 d . . . . .
In5 In 0.69749(13) 0.65880(14) 0.30459(13) 0.0303(11) Uani 1 1 d . . . . .
S10 S 0.4932(4) 0.5964(5) 0.1374(4) 0.021(3) Uani 1 1 d . . . . .
In4 In 0.68291(13) 0.78225(14) 0.19520(13) 0.0306(11) Uani 1 1 d . . . . .
S14 S 0.500000 0.4628(8) 0.250000 0.056(6) Uani 1 2 d S T P . .
In6 In 0.56839(15) 0.53043(16) 0.30472(13) 0.0403(12) Uani 1 1 d . . . . .
S8 S 0.4712(4) 0.7216(4) 0.0216(4) 0.014(3) Uani 1 1 d . U . . .
S9 S 0.3453(5) 0.5933(5) 0.0236(4) 0.026(3) Uani 1 1 d . U . . .
S17 S 0.7573(6) 0.3451(6) 0.3583(5) 0.054(4) Uani 1 1 d . . . . .
S3 S 0.6249(5) 0.8478(5) 0.2558(4) 0.030(3) Uani 1 1 d . U . . .
S1 S 0.500000 0.9778(7) 0.250000 0.040(5) Uani 1 2 d S T P . .
S2 S 0.5218(5) 0.8486(5) 0.3621(4) 0.020(3) Uani 1 1 d . U . . .
S5 S 0.6411(4) 0.7263(5) 0.3624(4) 0.023(3) Uani 1 1 d . U . . .
S18 S 0.9017(5) 0.3449(5) 0.4786(4) 0.031(3) Uani 1 1 d . U . . .
S15 S 0.7794(5) 0.4687(5) 0.4759(5) 0.032(3) Uani 1 1 d . . . . .
S4 S 0.500000 0.7256(8) 0.250000 0.043(5) Uani 1 2 d S T P . .
Zn2 Zn 0.5554(2) 0.6594(2) 0.19459(17) 0.0187(15) Uani 1 1 d . . . . .
S16 S 0.8875(6) 0.4753(6) 0.3583(5) 0.052(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
In2 S10 2.447(10) . ?
In2 S8 2.436(10) . ?
In2 S9 2.460(11) . ?
In2 S5 2.468(10) 2_655 ?
Zn1 S3 2.298(11) . ?
Zn1 S2 2.333(10) . ?
Zn1 S5 2.350(11) . ?
Zn1 S4 2.295(10) . ?
S6 In5 2.417(12) . ?
S6 In4 2.426(12) . ?
In3 S3 2.445(11) 2_655 ?
In3 S1 2.396(10) . ?
In3 S2 2.471(10) . ?
In3 S16 2.400(12) 3_455 ?
S12 In7 2.468(13) . ?
S12 In5 2.451(13) . ?
In1 S7 2.419(11) . ?
In1 S8 2.406(10) . ?
In1 S2 2.516(10) 2_655 ?
In1 S18 2.450(11) 4_655 ?
S13 In7 2.453(13) . ?
S13 In6 2.392(12) . ?
In7 S9 2.435(11) 2_655 ?
In7 S15 2.470(12) . ?
S11 In5 2.459(12) . ?
S11 In6 2.508(11) . ?
S11 Zn2 2.341(11) . ?
In8 S17 2.474(12) . ?
In8 S18 2.461(11) . ?
In8 S15 2.400(11) . ?
In8 S16 2.439(12) . ?
S7 In4 2.464(12) . ?
S7 Zn2 2.348(11) . ?
In5 S5 2.477(11) . ?
S10 In6 2.526(11) 2_655 ?
S10 Zn2 2.305(10) . ?
In4 S17 2.395(12) 4_655 ?
In4 S3 2.517(11) . ?
S14 In6 2.408(11) 2_655 ?
S14 In6 2.408(11) . ?
S4 Zn2 2.411(11) . ?
S4 Zn2 2.411(11) 2_655 ?

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
S10 In2 S9 110.8(4) . . ?
S10 In2 S5 112.5(4) . 2_655 ?
S8 In2 S10 107.9(3) . . ?
S8 In2 S9 107.1(3) . . ?
S8 In2 S5 108.4(4) . 2_655 ?
S9 In2 S5 110.0(4) . 2_655 ?
S3 Zn1 S2 103.9(4) . . ?
S3 Zn1 S5 106.7(4) . . ?
S2 Zn1 S5 105.9(4) . . ?
S4 Zn1 S3 112.2(4) . . ?
S4 Zn1 S2 112.7(3) . . ?
S4 Zn1 S5 114.6(5) . . ?
In5 S6 In4 103.7(4) . . ?
S3 In3 S2 112.2(4) 2_655 . ?
S1 In3 S3 108.8(3) . 2_655 ?
S1 In3 S2 108.4(3) . . ?
S1 In3 S16 106.1(4) . 3_455 ?
S16 In3 S3 109.3(4) 3_455 2_655 ?
S16 In3 S2 111.8(4) 3_455 . ?
In5 S12 In7 103.3(4) . . ?
S7 In1 S2 112.2(4) . 2_655 ?
S7 In1 S18 109.5(4) . 4_655 ?
S8 In1 S7 109.3(4) . . ?
S8 In1 S2 108.2(3) . 2_655 ?
S8 In1 S18 105.8(4) . 4_655 ?
S18 In1 S2 111.6(4) 4_655 2_655 ?
In6 S13 In7 105.7(5) . . ?
S12 In7 S15 107.4(4) . . ?
S13 In7 S12 110.0(5) . . ?
S13 In7 S15 108.3(4) . . ?
S9 In7 S12 113.8(4) 2_655 . ?
S9 In7 S13 113.1(4) 2_655 . ?
S9 In7 S15 103.7(4) 2_655 . ?
In5 S11 In6 106.7(4) . . ?
Zn2 S11 In5 108.3(5) . . ?
Zn2 S11 In6 107.3(4) . . ?
S18 In8 S17 111.6(4) . . ?
S15 In8 S17 108.5(4) . . ?
S15 In8 S18 103.0(4) . . ?
S15 In8 S16 109.4(4) . . ?
S16 In8 S17 110.2(5) . . ?
S16 In8 S18 113.8(4) . . ?
In1 S7 In4 108.0(4) . . ?
Zn2 S7 In1 108.9(5) . . ?
Zn2 S7 In4 107.2(4) . . ?
S6 In5 S12 104.2(4) . . ?
S6 In5 S11 108.8(4) . . ?
S6 In5 S5 109.8(4) . . ?
S12 In5 S11 109.7(5) . . ?
S12 In5 S5 112.6(4) . . ?
S11 In5 S5 111.5(4) . . ?
In2 S10 In6 105.1(4) . 2_655 ?
Zn2 S10 In2 109.2(4) . . ?
Zn2 S10 In6 108.1(4) . 2_655 ?
S6 In4 S7 110.3(4) . . ?
S6 In4 S3 110.6(4) . . ?
S7 In4 S3 110.3(4) . . ?
S17 In4 S6 104.3(4) 4_655 . ?
S17 In4 S7 111.1(4) 4_655 . ?
S17 In4 S3 110.1(4) 4_655 . ?
In6 S14 In6 104.1(7) 2_655 . ?
S13 In6 S11 107.6(4) . . ?
S13 In6 S10 114.1(4) . 2_655 ?
S13 In6 S14 105.1(5) . . ?
S11 In6 S10 110.7(4) . 2_655 ?
S14 In6 S11 109.8(3) . . ?
S14 In6 S10 109.4(3) . 2_655 ?
In1 S8 In2 105.2(4) . . ?
In7 S9 In2 105.8(4) 2_655 . ?
In4 S17 In8 105.2(5) 4_645 . ?
Zn1 S3 In3 109.5(4) . 2_655 ?
Zn1 S3 In4 107.2(4) . . ?
In3 S3 In4 106.6(4) 2_655 . ?
In3 S1 In3 104.4(6) 2_655 . ?
Zn1 S2 In3 107.9(4) . . ?
Zn1 S2 In1 107.1(4) . 2_655 ?
In3 S2 In1 105.0(4) . 2_655 ?
In2 S5 In5 106.4(4) 2_655 . ?
Zn1 S5 In2 107.8(4) . 2_655 ?
Zn1 S5 In5 108.2(4) . . ?
In1 S18 In8 104.3(4) 4_645 . ?
In8 S15 In7 104.3(4) . . ?
Zn1 S4 Zn1 113.3(8) . 2_655 ?
Zn1 S4 Zn2 109.59(15) 2_655 . ?
Zn1 S4 Zn2 109.00(15) 2_655 2_655 ?
Zn1 S4 Zn2 109.59(15) . 2_655 ?
Zn1 S4 Zn2 109.00(15) . . ?
Zn2 S4 Zn2 106.1(7) . 2_655 ?
S11 Zn2 S7 106.3(4) . . ?
S11 Zn2 S4 114.4(3) . . ?
S7 Zn2 S4 110.5(5) . . ?
S10 Zn2 S11 105.8(4) . . ?
S10 Zn2 S7 105.1(4) . . ?
S10 Zn2 S4 114.1(3) . . ?
In3 S16 In8 106.7(5) 3_545 . ?

_olex2_submission_special_instructions 'No special instructions were received'
