# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_s4613a
_database_code_depnum_ccdc_archive 'CCDC 1812198'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H27 In O6 S6'
_chemical_formula_sum            'C15 H27 In O6 S6'
_chemical_formula_weight         610.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         InS4O8C30H20
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'
In In -0.7276 1.3100 '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'

_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                   18.6588(10)
_cell_length_b                   11.3293(5)
_cell_length_c                   26.0649(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.445(6)
_cell_angle_gamma                90
_cell_volume                     5016.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.9590
_cell_measurement_theta_min      3.6190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  90.00   1.00   10.00    --   18.86  37.00 -60.00   97
  2  ω     36.00  95.00   1.00   10.00    --   18.86 178.00-120.00   59
  3  ω    -46.00  -8.00   1.00   10.00    --   18.86 -57.00 -60.00   38
  4  ω    -81.00 -46.00   1.00   10.00    --  -17.77-178.00 -30.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0342162000
_diffrn_orient_matrix_UB_12      0.0356365000
_diffrn_orient_matrix_UB_13      0.0118970000
_diffrn_orient_matrix_UB_21      -0.0173071000
_diffrn_orient_matrix_UB_22      0.0417273000
_diffrn_orient_matrix_UB_23      -0.0219943000
_diffrn_orient_matrix_UB_31      -0.0165499000
_diffrn_orient_matrix_UB_32      0.0301532000
_diffrn_orient_matrix_UB_33      0.0163701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4260
_reflns_number_total             5144
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+6.8790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C13-C12 \\sim C13A-C12 \\sim C15A-C14A \\sim C15-C14
 with sigma of 0.002
 O6A-C14A \\sim O6-C14 \\sim O6A-C13A \\sim O6-C13
 with sigma of 0.002
 C5-C4A \\sim C5-C4
 with sigma of 0.002
 O2A-C4A \\sim O2-C4 \\sim O2-C3 \\sim O2A-C3
 with sigma of 0.002
3. Others
 Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(O6A)=Sof(C14A)=
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(O6)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H12A)=
 Sof(H12B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(H3BC)=Sof(H3BD)=Sof(H5BD)=Sof(H5BE)=Sof(H5BF)=Sof(O2A)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=1-FVAR(2)
 Sof(O2)=Sof(H3AA)=Sof(H3AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B),
 C12(H12A,H12B), C12(H12C,H12D), C2(H2A,H2B), C3(H3AA,H3AB), C3(H3BC,H3BD),
 C4(H4A,H4B), C13A(H13C,H13D), C14A(H14C,H14D), C4A(H4AA,H4AB)
4.b Me refined with riding coordinates:
 C5(H5AA,H5AB,H5AC), C5(H5BD,H5BE,H5BF)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
In1 In 0.82751(2) 0.32465(2) 0.72772(2) 0.02916(8) Uani 1 1 d . . . . .
S3 S 0.87539(6) 0.29439(9) 0.83483(4) 0.0386(2) Uani 1 1 d . . . . .
S4 S 0.93339(5) 0.48018(8) 0.78103(4) 0.0313(2) Uani 1 1 d . . . . .
S5 S 0.90521(5) 0.16665(8) 0.70192(4) 0.0348(2) Uani 1 1 d . . . . .
S6 S 0.82643(5) 0.37090(8) 0.62876(4) 0.0309(2) Uani 1 1 d . . . . .
S1 S 0.69857(5) 0.20843(8) 0.68545(4) 0.0327(2) Uani 1 1 d . . . . .
S2 S 0.70653(5) 0.46449(8) 0.71344(4) 0.0341(2) Uani 1 1 d . . . . .
O3 O 0.97014(14) 0.4592(2) 0.88992(9) 0.0319(6) Uani 1 1 d . . . . .
O4 O 1.11045(16) 0.5226(2) 0.98593(10) 0.0446(7) Uani 1 1 d . . . . .
O6 O 0.8646(6) 0.0807(4) 0.5019(3) 0.054(3) Uani 0.544(12) 1 d D . P A 1
O5 O 0.90420(15) 0.1995(2) 0.60494(10) 0.0339(6) Uani 1 1 d . . . . .
O1 O 0.57742(14) 0.3364(2) 0.66254(11) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.4133(3) 0.3009(3) 0.6312(2) 0.0372(17) Uani 0.548(9) 1 d D . P B 1
C6 C 0.9302(2) 0.4176(3) 0.83872(14) 0.0285(8) Uani 1 1 d . . . . .
C7 C 1.0138(2) 0.5692(3) 0.89525(15) 0.0356(9) Uani 1 1 d . . . . .
H7A H 0.9780 0.6323 0.8727 0.043 Uiso 1 1 calc R . . . .
H7B H 1.0555 0.5578 0.8815 0.043 Uiso 1 1 calc R . . . .
C8 C 1.0498(2) 0.6026(3) 0.95645(16) 0.0432(10) Uani 1 1 d . . . . .
H8A H 1.0712 0.6837 0.9609 0.052 Uiso 1 1 calc R . . . .
H8B H 1.0093 0.6003 0.9717 0.052 Uiso 1 1 calc R . . . .
C9 C 1.1597(3) 0.5591(5) 1.04032(17) 0.0610(13) Uani 1 1 d . . . . .
H9A H 1.1287 0.5698 1.0629 0.073 Uiso 1 1 calc R . . . .
H9B H 1.1842 0.6357 1.0387 0.073 Uiso 1 1 calc R . . . .
C10 C 1.2223(3) 0.4683(5) 1.06735(19) 0.0764(16) Uani 1 1 d . . . . .
H10A H 1.2532 0.4585 1.0450 0.115 Uiso 1 1 calc GR . . . .
H10B H 1.1978 0.3929 1.0692 0.115 Uiso 1 1 calc GR . . . .
H10C H 1.2570 0.4939 1.1055 0.115 Uiso 1 1 calc GR . . . .
C13 C 0.9060(8) 0.1879(7) 0.5107(4) 0.064(4) Uani 0.544(12) 1 d D . P A 1
H13A H 0.8914 0.2311 0.4748 0.076 Uiso 0.544(12) 1 calc R . P A 1
H13B H 0.9635 0.1739 0.5276 0.076 Uiso 0.544(12) 1 calc R . P A 1
C14 C 0.8736(11) 0.0113(12) 0.4602(4) 0.075(7) Uani 0.544(12) 1 d D . P A 1
H14A H 0.9299 -0.0072 0.4714 0.091 Uiso 0.544(12) 1 calc R . P A 1
H14B H 0.8540 0.0547 0.4240 0.091 Uiso 0.544(12) 1 calc R . P A 1
C12 C 0.8820(3) 0.2561(3) 0.55048(16) 0.0433(10) Uani 1 1 d D . . . .
H12A H 0.9065 0.3353 0.5564 0.052 Uiso 0.544(12) 1 calc R . P A 1
H12B H 0.8242 0.2670 0.5329 0.052 Uiso 0.544(12) 1 calc R . P A 1
H12C H 0.8905 0.3425 0.5542 0.052 Uiso 0.456(12) 1 calc R . P A 2
H12D H 0.8266 0.2395 0.5249 0.052 Uiso 0.456(12) 1 calc R . P A 2
C11 C 0.87977(19) 0.2446(3) 0.64160(14) 0.0279(8) Uani 1 1 d . . . . .
C15 C 0.8275(12) -0.1006(14) 0.4537(9) 0.118(9) Uani 0.544(12) 1 d D . P A 1
H15A H 0.8362 -0.1528 0.4269 0.177 Uiso 0.544(12) 1 calc GR . P A 1
H15B H 0.7714 -0.0818 0.4398 0.177 Uiso 0.544(12) 1 calc GR . P A 1
H15C H 0.8449 -0.1402 0.4903 0.177 Uiso 0.544(12) 1 calc GR . P A 1
C1 C 0.6552(2) 0.3401(3) 0.68582(14) 0.0300(8) Uani 1 1 d . . . . .
C2 C 0.5310(2) 0.4392(3) 0.66261(18) 0.0443(10) Uani 1 1 d . . . . .
H2A H 0.5473 0.5082 0.6467 0.053 Uiso 1 1 calc R . . . .
H2B H 0.5385 0.4585 0.7016 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4484(2) 0.4105(3) 0.62808(17) 0.0426(10) Uani 1 1 d D . . . .
H3AA H 0.4167 0.4726 0.6356 0.051 Uiso 0.548(9) 1 calc R . P B 1
H3AB H 0.4403 0.4203 0.5883 0.051 Uiso 0.548(9) 1 calc R . P B 1
H3BC H 0.4138 0.4805 0.6210 0.051 Uiso 0.452(9) 1 calc R . P B 2
H3BD H 0.4410 0.3738 0.5918 0.051 Uiso 0.452(9) 1 calc R . P B 2
C4 C 0.3952(5) 0.2975(7) 0.6791(3) 0.048(3) Uani 0.548(9) 1 d D . P B 1
H4A H 0.3722 0.3742 0.6826 0.058 Uiso 0.548(9) 1 calc R . P B 1
H4B H 0.4444 0.2862 0.7134 0.058 Uiso 0.548(9) 1 calc R . P B 1
C5 C 0.3411(3) 0.2048(4) 0.6758(2) 0.0638(14) Uani 1 1 d D . . . .
H5AA H 0.3305 0.2061 0.7096 0.096 Uiso 0.548(9) 1 calc R . P B 1
H5AB H 0.2918 0.2165 0.6423 0.096 Uiso 0.548(9) 1 calc R . P B 1
H5AC H 0.3641 0.1285 0.6731 0.096 Uiso 0.548(9) 1 calc R . P B 1
H5BD H 0.2844 0.1924 0.6631 0.096 Uiso 0.452(9) 1 calc R . P B 2
H5BE H 0.3647 0.1352 0.6666 0.096 Uiso 0.452(9) 1 calc R . P B 2
H5BF H 0.3652 0.2175 0.7166 0.096 Uiso 0.452(9) 1 calc R . P B 2
C13A C 0.9385(6) 0.1968(6) 0.5311(5) 0.048(4) Uani 0.456(12) 1 d D . P A 2
H13C H 0.9360 0.2391 0.4972 0.058 Uiso 0.456(12) 1 calc R . P A 2
H13D H 0.9923 0.2081 0.5608 0.058 Uiso 0.456(12) 1 calc R . P A 2
O6A O 0.9287(6) 0.0757(5) 0.5181(3) 0.042(3) Uani 0.456(12) 1 d D . P A 2
C14A C 0.8837(15) 0.0521(14) 0.4607(4) 0.053(5) Uani 0.456(12) 1 d D . P A 2
H14C H 0.9143 0.0719 0.4387 0.064 Uiso 0.456(12) 1 calc R . P A 2
H14D H 0.8353 0.1009 0.4466 0.064 Uiso 0.456(12) 1 calc R . P A 2
C15A C 0.8621(11) -0.0765(15) 0.4538(9) 0.050(4) Uani 0.456(12) 1 d D . P A 2
H15D H 0.8445 -0.0987 0.4141 0.075 Uiso 0.456(12) 1 calc GR . P A 2
H15E H 0.8195 -0.0908 0.4658 0.075 Uiso 0.456(12) 1 calc GR . P A 2
H15F H 0.9081 -0.1238 0.4769 0.075 Uiso 0.456(12) 1 calc GR . P A 2
O2A O 0.4361(3) 0.3283(6) 0.6651(3) 0.042(2) Uani 0.452(9) 1 d D . P B 2
C4A C 0.3544(4) 0.3062(8) 0.6481(5) 0.061(4) Uani 0.452(9) 1 d D . P B 2
H4AA H 0.3292 0.2937 0.6068 0.074 Uiso 0.452(9) 1 calc R . P B 2
H4AB H 0.3297 0.3760 0.6569 0.074 Uiso 0.452(9) 1 calc R . P B 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 S3 2.5780(9) . ?
In1 S4 2.5820(9) . ?
In1 S5 2.5622(10) . ?
In1 S6 2.6239(9) . ?
In1 S1 2.5576(9) . ?
In1 S2 2.6549(10) . ?
S3 C6 1.709(4) . ?
S4 C6 1.685(3) . ?
S5 C11 1.691(4) . ?
S6 C11 1.695(3) . ?
S1 C1 1.699(4) . ?
S2 C1 1.689(4) . ?
O3 C6 1.317(4) . ?
O3 C7 1.463(4) . ?
O4 C8 1.404(4) . ?
O4 C9 1.396(4) . ?
O6 C13 1.406(6) . ?
O6 C14 1.406(6) . ?
O5 C12 1.453(4) . ?
O5 C11 1.320(4) . ?
O1 C1 1.321(4) . ?
O1 C2 1.453(4) . ?
O2 C3 1.421(4) . ?
O2 C4 1.424(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.502(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.502(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13A 1.502(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.464(5) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 O2A 1.426(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.434(7) . ?
C5 H5AA 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
C5 H5BD 0.9800 . ?
C5 H5BE 0.9800 . ?
C5 H5BF 0.9800 . ?
C5 C4A 1.431(7) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A O6A 1.406(6) . ?
O6A C14A 1.406(6) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.502(6) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
O2A C4A 1.423(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?

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
S3 In1 S4 70.29(3) . . ?
S3 In1 S6 161.69(3) . . ?
S3 In1 S2 97.16(3) . . ?
S4 In1 S6 94.91(3) . . ?
S4 In1 S2 94.88(3) . . ?
S5 In1 S3 102.19(3) . . ?
S5 In1 S4 103.18(3) . . ?
S5 In1 S6 69.91(3) . . ?
S5 In1 S2 157.03(3) . . ?
S6 In1 S2 94.75(3) . . ?
S1 In1 S3 103.93(3) . . ?
S1 In1 S4 163.14(3) . . ?
S1 In1 S5 93.49(3) . . ?
S1 In1 S6 93.21(3) . . ?
S1 In1 S2 69.71(3) . . ?
C6 S3 In1 83.47(12) . . ?
C6 S4 In1 83.79(12) . . ?
C11 S5 In1 84.69(12) . . ?
C11 S6 In1 82.67(12) . . ?
C1 S1 In1 84.90(12) . . ?
C1 S2 In1 82.03(12) . . ?
C6 O3 C7 117.4(3) . . ?
C9 O4 C8 114.1(3) . . ?
C14 O6 C13 112.1(9) . . ?
C11 O5 C12 119.5(3) . . ?
C1 O1 C2 121.1(3) . . ?
C3 O2 C4 110.8(4) . . ?
S4 C6 S3 122.1(2) . . ?
O3 C6 S3 115.2(2) . . ?
O3 C6 S4 122.7(3) . . ?
O3 C7 H7A 110.2 . . ?
O3 C7 H7B 110.2 . . ?
O3 C7 C8 107.6(3) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
O4 C8 C7 108.9(3) . . ?
O4 C8 H8A 109.9 . . ?
O4 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O4 C9 H9A 109.8 . . ?
O4 C9 H9B 109.8 . . ?
O4 C9 C10 109.4(4) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C13 H13A 110.8 . . ?
O6 C13 H13B 110.8 . . ?
O6 C13 C12 104.9(5) . . ?
H13A C13 H13B 108.8 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
O6 C14 H14A 110.0 . . ?
O6 C14 H14B 110.0 . . ?
O6 C14 C15 108.3(12) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
O5 C12 C13 113.7(5) . . ?
O5 C12 H12A 108.8 . . ?
O5 C12 H12B 108.8 . . ?
O5 C12 H12C 111.8 . . ?
O5 C12 H12D 111.8 . . ?
O5 C12 C13A 100.1(5) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
H12C C12 H12D 109.5 . . ?
C13A C12 H12C 111.8 . . ?
C13A C12 H12D 111.8 . . ?
S5 C11 S6 122.7(2) . . ?
O5 C11 S5 115.0(2) . . ?
O5 C11 S6 122.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S2 C1 S1 123.2(2) . . ?
O1 C1 S1 113.9(2) . . ?
O1 C1 S2 123.0(3) . . ?
O1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
O1 C2 C3 107.3(3) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
O2 C3 C2 123.5(4) . . ?
O2 C3 H3AA 106.5 . . ?
O2 C3 H3AB 106.5 . . ?
C2 C3 H3AA 106.5 . . ?
C2 C3 H3AB 106.5 . . ?
C2 C3 H3BC 112.0 . . ?
C2 C3 H3BD 112.0 . . ?
H3AA C3 H3AB 106.5 . . ?
H3BC C3 H3BD 109.7 . . ?
O2A C3 C2 98.7(4) . . ?
O2A C3 H3BC 112.0 . . ?
O2A C3 H3BD 112.0 . . ?
O2 C4 H4A 109.1 . . ?
O2 C4 H4B 109.1 . . ?
O2 C4 C5 112.6(5) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5AA 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
C4 C5 H5AC 109.5 . . ?
H5AA C5 H5AB 109.5 . . ?
H5AA C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
H5BD C5 H5BE 109.5 . . ?
H5BD C5 H5BF 109.5 . . ?
H5BE C5 H5BF 109.5 . . ?
C4A C5 H5BD 109.5 . . ?
C4A C5 H5BE 109.5 . . ?
C4A C5 H5BF 109.5 . . ?
C12 C13A H13C 107.7 . . ?
C12 C13A H13D 107.7 . . ?
H13C C13A H13D 107.1 . . ?
O6A C13A C12 118.6(7) . . ?
O6A C13A H13C 107.7 . . ?
O6A C13A H13D 107.7 . . ?
C14A O6A C13A 113.8(9) . . ?
O6A C14A H14C 109.9 . . ?
O6A C14A H14D 109.9 . . ?
O6A C14A C15A 109.0(13) . . ?
H14C C14A H14D 108.3 . . ?
C15A C14A H14C 109.9 . . ?
C15A C14A H14D 109.9 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C4A O2A C3 110.9(4) . . ?
C5 C4A H4AA 109.3 . . ?
C5 C4A H4AB 109.3 . . ?
O2A C4A C5 111.8(5) . . ?
O2A C4A H4AA 109.3 . . ?
O2A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 S3 C6 S4 -5.6(2) . . . . ?
In1 S3 C6 O3 174.9(3) . . . . ?
In1 S4 C6 S3 5.6(2) . . . . ?
In1 S4 C6 O3 -174.9(3) . . . . ?
In1 S5 C11 S6 1.53(19) . . . . ?
In1 S5 C11 O5 -178.1(2) . . . . ?
In1 S6 C11 S5 -1.50(19) . . . . ?
In1 S6 C11 O5 178.1(3) . . . . ?
In1 S1 C1 S2 -4.2(2) . . . . ?
In1 S1 C1 O1 175.8(3) . . . . ?
In1 S2 C1 S1 4.1(2) . . . . ?
In1 S2 C1 O1 -175.9(3) . . . . ?
O3 C7 C8 O4 70.3(4) . . . . ?
O6 C13 C12 O5 62.4(9) . . . . ?
O5 C12 C13A O6A 68.1(9) . . . . ?
O1 C2 C3 O2 43.6(6) . . . . ?
O1 C2 C3 O2A 71.1(5) . . . . ?
C6 O3 C7 C8 176.4(3) . . . . ?
C7 O3 C6 S3 -176.0(2) . . . . ?
C7 O3 C6 S4 4.6(4) . . . . ?
C8 O4 C9 C10 -179.4(4) . . . . ?
C9 O4 C8 C7 166.3(4) . . . . ?
C13 O6 C14 C15 -179.9(11) . . . . ?
C14 O6 C13 C12 173.2(10) . . . . ?
C12 O5 C11 S5 176.8(3) . . . . ?
C12 O5 C11 S6 -2.9(4) . . . . ?
C12 C13A O6A C14A 94.1(18) . . . . ?
C11 O5 C12 C13 -173.4(6) . . . . ?
C11 O5 C12 C13A 165.7(5) . . . . ?
C1 O1 C2 C3 173.3(3) . . . . ?
C2 O1 C1 S1 175.9(3) . . . . ?
C2 O1 C1 S2 -4.0(5) . . . . ?
C2 C3 O2A C4A 166.0(8) . . . . ?
C3 O2 C4 C5 163.8(5) . . . . ?
C3 O2A C4A C5 166.2(7) . . . . ?
C4 O2 C3 C2 78.3(7) . . . . ?
C13A O6A C14A C15A -167.6(15) . . . . ?

_olex2_date_sample_data_collection 2017-02-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_s4796l
_database_code_depnum_ccdc_archive 'CCDC 1812202'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H13 K O2 S2'
_chemical_formula_sum            'C7 H13 K O2 S2'
_chemical_formula_weight         232.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   8.6583(2)
_cell_length_b                   18.7658(4)
_cell_length_c                   6.6572(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.538(2)
_cell_angle_gamma                90
_cell_volume                     1076.61(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6962
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      26.3060
_cell_measurement_theta_min      2.1780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  48.00   1.00    1.00    --   16.40  60.00 -60.00   65
  2  ω     53.00 106.00   1.00    1.00    --   16.40  60.00 -60.00   53
  3  ω    -45.00 106.00   1.00    1.00    --   16.40  57.00-180.00  151
  4  ω    -60.00  28.00   1.00    1.00    --   16.40  57.00  90.00   88
  5  ω     33.00 106.00   1.00    1.00    --   16.40  57.00  90.00   73
  6  ω    -70.00 102.00   1.00    1.00    --   16.40  60.00 -30.00  172
  7  ω    -66.00  47.00   1.00    1.00    --   16.40  60.00-150.00  113
  8  ω     51.00 106.00   1.00    1.00    --   16.40  60.00-150.00   55
  9  ω    -42.00 106.00   1.00    1.00    --   16.40  60.00  60.00  148
 10  ω    -50.00 -21.00   1.00    1.00    --   16.40  60.00 -60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0414229000
_diffrn_orient_matrix_UB_12      -0.0315056000
_diffrn_orient_matrix_UB_13      0.0295437000
_diffrn_orient_matrix_UB_21      -0.0702653000
_diffrn_orient_matrix_UB_22      -0.0196746000
_diffrn_orient_matrix_UB_23      -0.0108114000
_diffrn_orient_matrix_UB_31      0.0110659000
_diffrn_orient_matrix_UB_32      -0.0070177000
_diffrn_orient_matrix_UB_33      -0.1022987000
_diffrn_oxdiff_ac3_digest_frames 
;
013ef6d86a4aab218d794348ecbdbc452200947bd73
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01783813457d52b01e154e351ce9f5bf8fa19f
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2145
_reflns_number_total             2184
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2184
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.157
_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)+(0.1146P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(11)
 0.11(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
K1 K 0.98015(13) 0.42345(6) 0.29736(16) 0.0213(3) Uani 1 1 d . . . . .
S2 S 0.71604(15) 0.44444(7) 0.9278(2) 0.0212(4) Uani 1 1 d . . . . .
S1 S 1.01957(15) 0.40237(7) 0.78083(19) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.2942(5) 0.3992(2) 0.2943(7) 0.0216(9) Uani 1 1 d . . . . .
O1 O 0.7553(4) 0.3777(2) 0.5859(6) 0.0169(8) Uani 1 1 d . . . . .
C4 C 0.3748(6) 0.3317(3) 0.2849(9) 0.0204(11) Uani 1 1 d . . . . .
C3 C 0.5490(7) 0.3394(3) 0.3501(9) 0.0183(10) Uani 1 1 d . . . . .
H3A H 0.596236 0.292483 0.352052 0.022 Uiso 1 1 calc R . . . .
H3B H 0.595611 0.367619 0.249847 0.022 Uiso 1 1 calc R . . . .
C5 C 0.3483(7) 0.4545(3) 0.1731(10) 0.0242(12) Uani 1 1 d . . . . .
H5A H 0.343976 0.438812 0.035392 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.453398 0.466235 0.220630 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.283898 0.495874 0.181254 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.5865(6) 0.3736(3) 0.5545(8) 0.0184(11) Uani 1 1 d . . . . .
H2A H 0.541307 0.420848 0.556737 0.022 Uiso 1 1 calc R . . . .
H2B H 0.546260 0.345026 0.659055 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3542(7) 0.3010(3) 0.0712(9) 0.0247(13) Uani 1 1 d . . . . .
H6A H 0.246184 0.301632 0.022299 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.391669 0.252831 0.073118 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.411713 0.329251 -0.015883 0.037 Uiso 1 1 calc GR . . . .
C1 C 0.8222(7) 0.4071(3) 0.7581(8) 0.0158(10) Uani 1 1 d . . . . .
C7 C 0.2936(7) 0.2837(3) 0.4307(10) 0.0283(14) Uani 1 1 d . . . . .
H7A H 0.294326 0.306903 0.559351 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.347669 0.239110 0.447026 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.188402 0.275293 0.376611 0.042 Uiso 1 1 calc GR . . . .


_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
K1 K1 4.3972(15) 2_565 ?
K1 K1 4.3972(15) 2_564 ?
K1 S2 3.5375(17) 2_564 ?
K1 S2 3.2172(17) 1_554 ?
K1 S1 3.5105(18) 1_554 ?
K1 S1 3.2896(18) 2_564 ?
K1 S1 3.2280(17) . ?
K1 O2 2.759(4) 1_655 ?
K1 O1 2.990(4) . ?
K1 C5 3.419(6) 1_655 ?
K1 C1 3.490(6) . ?
K1 C1 3.461(5) 2_564 ?
S2 C1 1.677(6) . ?
S1 C1 1.703(6) . ?
O2 C4 1.451(7) . ?
O2 C5 1.422(7) . ?
O1 C2 1.458(6) . ?
O1 C1 1.351(7) . ?
C4 C3 1.536(7) . ?
C4 C6 1.529(8) . ?
C4 C7 1.542(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.511(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
K1 K1 K1 98.40(5) 2_564 2_565 ?
S2 K1 K1 77.00(4) 2_564 2_564 ?
S2 K1 K1 52.63(3) 1_554 2_564 ?
S2 K1 K1 116.54(4) 1_554 2_565 ?
S2 K1 K1 46.29(3) 2_564 2_565 ?
S2 K1 S2 70.93(4) 1_554 2_564 ?
S2 K1 S1 85.48(4) 1_554 2_564 ?
S2 K1 S1 140.93(5) 1_554 . ?
S2 K1 S1 52.69(4) 1_554 1_554 ?
S2 K1 C5 113.85(11) 1_554 1_655 ?
S2 K1 C1 111.89(10) 1_554 . ?
S2 K1 C1 65.37(10) 1_554 2_564 ?
S1 K1 K1 48.17(2) . 2_565 ?
S1 K1 K1 47.55(2) 1_554 2_564 ?
S1 K1 K1 145.31(5) 1_554 2_565 ?
S1 K1 K1 145.80(5) . 2_564 ?
S1 K1 K1 46.98(4) 2_564 2_564 ?
S1 K1 K1 51.94(4) 2_564 2_565 ?
S1 K1 S2 51.93(3) 2_564 2_564 ?
S1 K1 S2 116.47(4) 1_554 2_564 ?
S1 K1 S2 81.36(4) . 2_564 ?
S1 K1 S1 162.16(6) . 1_554 ?
S1 K1 S1 93.38(5) 2_564 1_554 ?
S1 K1 S1 98.85(5) . 2_564 ?
S1 K1 C5 104.53(12) . 1_655 ?
S1 K1 C5 73.76(10) 2_564 1_655 ?
S1 K1 C1 29.09(10) 2_564 2_564 ?
S1 K1 C1 29.04(9) . . ?
S1 K1 C1 101.00(10) . 2_564 ?
S1 K1 C1 99.64(9) 2_564 . ?
O2 K1 K1 100.68(9) 1_655 2_565 ?
O2 K1 K1 91.74(9) 1_655 2_564 ?
O2 K1 S2 130.01(10) 1_655 1_554 ?
O2 K1 S2 141.11(9) 1_655 2_564 ?
O2 K1 S1 77.60(10) 1_655 1_554 ?
O2 K1 S1 93.33(9) 1_655 2_564 ?
O2 K1 S1 88.72(10) 1_655 . ?
O2 K1 O1 131.34(12) 1_655 . ?
O2 K1 C5 23.66(13) 1_655 1_655 ?
O2 K1 C1 117.51(13) 1_655 . ?
O2 K1 C1 122.24(13) 1_655 2_564 ?
O1 K1 K1 136.19(8) . 2_564 ?
O1 K1 K1 69.75(7) . 2_565 ?
O1 K1 S2 93.88(8) . 1_554 ?
O1 K1 S2 64.36(8) . 2_564 ?
O1 K1 S1 112.52(8) . 2_564 ?
O1 K1 S1 48.46(8) . . ?
O1 K1 S1 136.71(9) . 1_554 ?
O1 K1 C5 152.17(14) . 1_655 ?
O1 K1 C1 22.41(12) . . ?
O1 K1 C1 92.03(12) . 2_564 ?
C5 K1 K1 98.04(11) 1_655 2_565 ?
C5 K1 K1 68.73(10) 1_655 2_564 ?
C5 K1 S2 125.42(11) 1_655 2_564 ?
C5 K1 S1 66.49(12) 1_655 1_554 ?
C5 K1 C1 132.93(15) 1_655 . ?
C5 K1 C1 101.29(14) 1_655 2_564 ?
C1 K1 K1 50.47(8) . 2_565 ?
C1 K1 K1 55.11(10) 2_564 2_565 ?
C1 K1 K1 51.06(10) 2_564 2_564 ?
C1 K1 K1 138.70(9) . 2_564 ?
C1 K1 S2 61.86(9) . 2_564 ?
C1 K1 S2 27.70(10) 2_564 2_564 ?
C1 K1 S1 159.11(10) . 1_554 ?
C1 K1 S1 96.01(10) 2_564 1_554 ?
C1 K1 C1 87.80(14) 2_564 . ?
K1 S2 K1 81.08(4) 1_556 2_565 ?
C1 S2 K1 73.62(18) . 2_565 ?
C1 S2 K1 93.9(2) . 1_556 ?
K1 S1 K1 84.85(4) . 2_565 ?
K1 S1 K1 162.16(6) . 1_556 ?
K1 S1 K1 80.51(4) 2_565 1_556 ?
C1 S1 K1 81.06(17) . 2_565 ?
C1 S1 K1 83.7(2) . 1_556 ?
C1 S1 K1 84.05(19) . . ?
C4 O2 K1 128.5(3) . 1_455 ?
C5 O2 K1 105.2(3) . 1_455 ?
C5 O2 C4 115.3(5) . . ?
C2 O1 K1 128.9(3) . . ?
C1 O1 K1 100.1(3) . . ?
C1 O1 C2 119.0(4) . . ?
O2 C4 C3 111.6(4) . . ?
O2 C4 C6 110.9(5) . . ?
O2 C4 C7 103.4(5) . . ?
C3 C4 C7 111.8(5) . . ?
C6 C4 C3 108.8(5) . . ?
C6 C4 C7 110.3(5) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C2 C3 C4 114.5(5) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
K1 C5 H5A 103.2 1_455 . ?
K1 C5 H5B 146.7 1_455 . ?
K1 C5 H5C 64.2 1_455 . ?
O2 C5 K1 51.1(3) . 1_455 ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C2 C3 106.1(4) . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
K1 C1 K1 78.47(11) 2_565 . ?
S2 C1 K1 78.68(18) . 2_565 ?
S2 C1 K1 147.4(2) . . ?
S2 C1 S1 124.9(3) . . ?
S1 C1 K1 69.86(17) . 2_565 ?
S1 C1 K1 66.91(18) . . ?
O1 C1 K1 125.0(3) . 2_565 ?
O1 C1 K1 57.5(3) . . ?
O1 C1 S2 121.6(4) . . ?
O1 C1 S1 113.5(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.961
_oxdiff_exptl_absorpt_empirical_full_min 0.510
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(11)
2 0.11(11)

####################################################################### 
# 
# 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_s4596na
_database_code_depnum_ccdc_archive 'CCDC 1812201'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_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            'C15 H27 In O3 S6'
_chemical_formula_weight         562.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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                   19.7328(5)
_cell_length_b                   9.9324(3)
_cell_length_c                   23.6448(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4634.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4635
_cell_measurement_theta_min      4.48
_cell_measurement_theta_max      72.13

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    13.309
_shelx_estimated_absorpt_T_min   0.166
_shelx_estimated_absorpt_T_max   0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.408208
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26580
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.359
_diffrn_reflns_theta_max         72.183
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4549
_reflns_number_gt                3788
_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       'Bruker 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)+(0.0374P)²+10.8065P] 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         4549
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_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 0.94079(2) 0.10047(3) 0.72840(2) 0.01369(9) Uani 1 1 d . . . . .
S1 S 0.89126(6) 0.02366(12) 0.63297(5) 0.0269(2) Uani 1 1 d . . . . .
S2 S 0.96116(5) 0.28651(10) 0.65132(4) 0.0186(2) Uani 1 1 d . . . . .
S3 S 1.02987(5) 0.19183(9) 0.80029(4) 0.01414(19) Uani 1 1 d . . . . .
S4 S 1.05727(5) -0.01059(9) 0.71098(4) 0.0150(2) Uani 1 1 d . . . . .
S5 S 0.83592(5) 0.20842(9) 0.77766(4) 0.0172(2) Uani 1 1 d . . . . .
S6 S 0.87830(5) -0.07901(9) 0.78752(5) 0.0187(2) Uani 1 1 d . . . . .
O1 O 0.91276(19) 0.1862(4) 0.55351(14) 0.0320(8) Uani 1 1 d . . . . .
O2 O 1.14934(15) 0.0805(3) 0.77674(12) 0.0180(6) Uani 1 1 d . . . . .
O3 O 0.77638(15) 0.0206(3) 0.84036(12) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.9226(2) 0.1729(5) 0.60842(19) 0.0230(9) Uani 1 1 d . . . . .
C2 C 0.9387(3) 0.3041(5) 0.5267(2) 0.0337(11) Uani 1 1 d . . . . .
H2A H 0.9881 0.3119 0.5334 0.040 Uiso 1 1 calc R U . . .
H2B H 0.9163 0.3855 0.5420 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9241(3) 0.2898(6) 0.4633(2) 0.0368(12) Uani 1 1 d . . . . .
H3 H 0.8747 0.2694 0.4588 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9624(4) 0.1785(6) 0.4385(2) 0.0486(16) Uani 1 1 d . . . . .
H4A H 0.9515 0.1713 0.3981 0.073 Uiso 1 1 calc R U . . .
H4B H 0.9504 0.0944 0.4576 0.073 Uiso 1 1 calc R U . . .
H4C H 1.0111 0.1955 0.4430 0.073 Uiso 1 1 calc R U . . .
C5 C 0.9380(3) 0.4240(6) 0.4352(2) 0.0434(14) Uani 1 1 d . . . . .
H5A H 0.9865 0.4439 0.4373 0.065 Uiso 1 1 calc R U . . .
H5B H 0.9125 0.4949 0.4547 0.065 Uiso 1 1 calc R U . . .
H5C H 0.9239 0.4200 0.3955 0.065 Uiso 1 1 calc R U . . .
C6 C 1.0843(2) 0.0885(4) 0.76505(16) 0.0145(8) Uani 1 1 d . . . . .
C7 C 1.1768(2) 0.1530(4) 0.82533(17) 0.0167(8) Uani 1 1 d . . . . .
H7A H 1.1546 0.2421 0.8284 0.020 Uiso 1 1 calc R U . . .
H7B H 1.2260 0.1679 0.8199 0.020 Uiso 1 1 calc R U . . .
C8 C 1.1652(2) 0.0738(4) 0.87954(18) 0.0181(8) Uani 1 1 d . . . . .
H8 H 1.1156 0.0544 0.8829 0.022 Uiso 1 1 calc R U . . .
C9 C 1.1862(3) 0.1602(5) 0.9298(2) 0.0292(11) Uani 1 1 d . . . . .
H9A H 1.1744 0.1139 0.9650 0.044 Uiso 1 1 calc R U . . .
H9B H 1.1626 0.2469 0.9280 0.044 Uiso 1 1 calc R U . . .
H9C H 1.2353 0.1755 0.9285 0.044 Uiso 1 1 calc R U . . .
C10 C 1.2030(2) -0.0595(4) 0.8786(2) 0.0279(10) Uani 1 1 d . . . . .
H10A H 1.2519 -0.0425 0.8782 0.042 Uiso 1 1 calc R U . . .
H10B H 1.1903 -0.1102 0.8446 0.042 Uiso 1 1 calc R U . . .
H10C H 1.1912 -0.1119 0.9123 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8253(2) 0.0507(4) 0.80424(17) 0.0161(8) Uani 1 1 d . . . . .
C12 C 0.7292(2) 0.1259(4) 0.85794(18) 0.0167(8) Uani 1 1 d . . . . .
H12A H 0.7007 0.1541 0.8256 0.020 Uiso 1 1 calc R U . . .
H12B H 0.7545 0.2053 0.8719 0.020 Uiso 1 1 calc R U . . .
C13 C 0.6852(2) 0.0683(4) 0.90482(17) 0.0171(8) Uani 1 1 d . . . . .
H13 H 0.6615 -0.0132 0.8899 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7271(3) 0.0268(6) 0.9559(2) 0.0374(13) Uani 1 1 d . . . . .
H14A H 0.7599 -0.0423 0.9446 0.056 Uiso 1 1 calc R U . . .
H14B H 0.6971 -0.0096 0.9852 0.056 Uiso 1 1 calc R U . . .
H14C H 0.7512 0.1054 0.9708 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6321(2) 0.1725(4) 0.92053(19) 0.0234(9) Uani 1 1 d . . . . .
H15A H 0.6545 0.2549 0.9335 0.035 Uiso 1 1 calc R U . . .
H15B H 0.6033 0.1370 0.9508 0.035 Uiso 1 1 calc R U . . .
H15C H 0.6041 0.1930 0.8873 0.035 Uiso 1 1 calc R 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 2.5745(11) . ?
In1 S6 2.5793(10) . ?
In1 S4 2.5824(10) . ?
In1 S5 2.6055(10) . ?
In1 S3 2.6082(10) . ?
In1 S2 2.6263(10) . ?
S1 C1 1.708(5) . ?
S2 C1 1.697(5) . ?
S3 C6 1.704(4) . ?
S4 C6 1.699(4) . ?
S5 C11 1.701(4) . ?
S6 C11 1.706(4) . ?
O1 C1 1.319(5) . ?
O1 C2 1.426(6) . ?
O2 C6 1.315(5) . ?
O2 C7 1.460(5) . ?
O3 C11 1.323(5) . ?
O3 C12 1.460(5) . ?
C2 C3 1.534(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.463(9) . ?
C3 C5 1.514(8) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.521(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.520(6) . ?
C8 C9 1.523(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.519(6) . ?
C13 C14 1.520(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 S6 95.09(4) . . ?
S1 In1 S4 94.10(4) . . ?
S6 In1 S4 102.52(3) . . ?
S1 In1 S5 102.25(4) . . ?
S6 In1 S5 70.27(3) . . ?
S4 In1 S5 162.54(3) . . ?
S1 In1 S3 158.45(4) . . ?
S6 In1 S3 102.09(3) . . ?
S4 In1 S3 69.68(3) . . ?
S5 In1 S3 95.78(3) . . ?
S1 In1 S2 70.03(4) . . ?
S6 In1 S2 159.31(4) . . ?
S4 In1 S2 93.08(3) . . ?
S5 In1 S2 98.18(3) . . ?
S3 In1 S2 95.99(3) . . ?
C1 S1 In1 84.45(15) . . ?
C1 S2 In1 83.02(16) . . ?
C6 S3 In1 84.06(14) . . ?
C6 S4 In1 84.96(14) . . ?
C11 S5 In1 83.37(15) . . ?
C11 S6 In1 84.09(14) . . ?
C1 O1 C2 117.8(4) . . ?
C6 O2 C7 119.8(3) . . ?
C11 O3 C12 119.1(3) . . ?
O1 C1 S2 126.0(4) . . ?
O1 C1 S1 111.6(3) . . ?
S2 C1 S1 122.4(3) . . ?
O1 C2 C3 106.9(4) . . ?
O1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C5 113.3(5) . . ?
C4 C3 C2 111.4(5) . . ?
C5 C3 C2 108.2(5) . . ?
C4 C3 H3 107.9 . . ?
C5 C3 H3 107.9 . . ?
C2 C3 H3 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 S4 115.4(3) . . ?
O2 C6 S3 123.3(3) . . ?
S4 C6 S3 121.3(2) . . ?
O2 C7 C8 110.6(3) . . ?
O2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C7 111.4(4) . . ?
C10 C8 C9 111.7(4) . . ?
C7 C8 C9 108.9(3) . . ?
C10 C8 H8 108.3 . . ?
C7 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 S5 122.5(3) . . ?
O3 C11 S6 115.2(3) . . ?
S5 C11 S6 122.3(2) . . ?
O3 C12 C13 107.6(3) . . ?
O3 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
O3 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C15 C13 C12 108.5(3) . . ?
C15 C13 C14 111.5(4) . . ?
C12 C13 C14 111.7(4) . . ?
C15 C13 H13 108.4 . . ?
C12 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 O1 C1 S2 2.4(6) . . . . ?
C2 O1 C1 S1 -177.6(3) . . . . ?
In1 S2 C1 O1 -177.1(4) . . . . ?
In1 S2 C1 S1 2.9(3) . . . . ?
In1 S1 C1 O1 177.1(3) . . . . ?
In1 S1 C1 S2 -3.0(3) . . . . ?
C1 O1 C2 C3 176.8(4) . . . . ?
O1 C2 C3 C4 -66.1(6) . . . . ?
O1 C2 C3 C5 168.8(4) . . . . ?
C7 O2 C6 S4 -175.0(3) . . . . ?
C7 O2 C6 S3 5.8(5) . . . . ?
In1 S4 C6 O2 -177.2(3) . . . . ?
In1 S4 C6 S3 1.9(2) . . . . ?
In1 S3 C6 O2 177.2(3) . . . . ?
In1 S3 C6 S4 -1.9(2) . . . . ?
C6 O2 C7 C8 82.0(4) . . . . ?
O2 C7 C8 C10 63.6(4) . . . . ?
O2 C7 C8 C9 -172.8(4) . . . . ?
C12 O3 C11 S5 0.5(5) . . . . ?
C12 O3 C11 S6 178.9(3) . . . . ?
In1 S5 C11 O3 177.3(4) . . . . ?
In1 S5 C11 S6 -1.0(2) . . . . ?
In1 S6 C11 O3 -177.4(3) . . . . ?
In1 S6 C11 S5 1.1(2) . . . . ?
C11 O3 C12 C13 -172.5(3) . . . . ?
O3 C12 C13 C15 -175.6(3) . . . . ?
O3 C12 C13 C14 61.2(5) . . . . ?

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
C8 H8 S3 1.00 2.92 3.467(4) 115.1 .
C8 H8 S3 1.00 2.92 3.467(4) 115.1 .

_refine_diff_density_max         1.619
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_s4599ma
_database_code_depnum_ccdc_archive 'CCDC 1812203'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_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 H21 In O6 S6'
_chemical_formula_weight         568.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.2235(4)
_cell_length_b                   11.1426(4)
_cell_length_c                   15.9305(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.748(2)
_cell_angle_gamma                90
_cell_volume                     2167.26(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5178
_cell_measurement_theta_min      4.46
_cell_measurement_theta_max      72.12

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    14.347
_shelx_estimated_absorpt_T_min   0.144
_shelx_estimated_absorpt_T_max   0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493017
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15315
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.457
_diffrn_reflns_theta_max         72.206
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4231
_reflns_number_gt                3707
_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       'Bruker 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)+(0.0242P)²] 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         4231
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_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
C1 C 0.8677(2) 0.6842(2) 0.06965(14) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.8282(2) 0.5070(2) 0.14627(15) 0.0154(5) Uani 1 1 d . . . . .
H2A H 0.7676 0.4813 0.1068 0.019 Uiso 1 1 calc R U . . .
H2B H 0.7967 0.5515 0.1932 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8907(2) 0.3997(2) 0.17926(16) 0.0186(5) Uani 1 1 d . . . . .
H3A H 0.8394 0.3388 0.1998 0.022 Uiso 1 1 calc R U . . .
H3B H 0.9322 0.3632 0.1339 0.022 Uiso 1 1 calc R U . . .
C4 C 1.0220(3) 0.3392(3) 0.2839(2) 0.0326(7) Uani 1 1 d . . . . .
H4A H 0.9697 0.2809 0.3047 0.049 Uiso 1 1 calc R U . . .
H4B H 1.0695 0.3684 0.3308 0.049 Uiso 1 1 calc R U . . .
H4C H 1.0668 0.3006 0.2422 0.049 Uiso 1 1 calc R U . . .
C5 C 0.71722(19) 1.0966(2) 0.10886(14) 0.0116(4) Uani 1 1 d . . . . .
C6 C 0.5717(2) 1.2053(2) 0.17040(16) 0.0159(5) Uani 1 1 d . . . . .
H6A H 0.5333 1.1394 0.1985 0.019 Uiso 1 1 calc R U . . .
H6B H 0.5367 1.2172 0.1137 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5662(2) 1.3188(3) 0.22095(16) 0.0189(5) Uani 1 1 d . . . . .
H7A H 0.4900 1.3319 0.2372 0.023 Uiso 1 1 calc R U . . .
H7B H 0.6130 1.3103 0.2731 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5142(3) 1.4781(3) 0.1313(2) 0.0351(8) Uani 1 1 d . . . . .
H8A H 0.4717 1.4198 0.0971 0.053 Uiso 1 1 calc R U . . .
H8B H 0.5435 1.5398 0.0947 0.053 Uiso 1 1 calc R U . . .
H8C H 0.4667 1.5158 0.1715 0.053 Uiso 1 1 calc R U . . .
C9 C 0.77020(19) 0.9526(2) -0.18940(15) 0.0132(5) Uani 1 1 d . . . . .
C10 C 0.6786(2) 0.9132(2) -0.32287(15) 0.0156(5) Uani 1 1 d . . . . .
H10A H 0.6040 0.9177 -0.3015 0.019 Uiso 1 1 calc R U . . .
H10B H 0.7012 0.8279 -0.3244 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6805(2) 0.9681(3) -0.40950(15) 0.0170(5) Uani 1 1 d . . . . .
H11A H 0.6219 0.9310 -0.4458 0.020 Uiso 1 1 calc R U . . .
H11B H 0.6641 1.0549 -0.4053 0.020 Uiso 1 1 calc R U . . .
C12 C 0.8039(3) 0.8333(3) -0.46926(17) 0.0242(6) Uani 1 1 d . . . . .
H12A H 0.8238 0.7881 -0.4180 0.036 Uiso 1 1 calc R U . . .
H12B H 0.8646 0.8308 -0.5072 0.036 Uiso 1 1 calc R U . . .
H12C H 0.7386 0.7974 -0.4972 0.036 Uiso 1 1 calc R U . . .
In1 In 0.80162(2) 0.91659(2) -0.00658(2) 0.01148(5) Uani 1 1 d . . . . .
O1 O 0.90498(14) 0.58349(17) 0.10290(11) 0.0148(3) Uani 1 1 d . . . . .
O2 O 0.96394(17) 0.43746(18) 0.24601(12) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.68802(14) 1.17608(17) 0.16429(11) 0.0139(3) Uani 1 1 d . . . . .
O4 O 0.60133(16) 1.41898(19) 0.17517(14) 0.0241(4) Uani 1 1 d . . . . .
O5 O 0.75560(15) 0.98247(17) -0.26905(11) 0.0155(4) Uani 1 1 d . . . . .
O6 O 0.78154(15) 0.95404(18) -0.44821(11) 0.0194(4) Uani 1 1 d . . . . .
S1 S 0.95982(5) 0.76418(5) 0.01428(4) 0.01349(12) Uani 1 1 d . . . . .
S2 S 0.73733(5) 0.73346(5) 0.08061(4) 0.01457(12) Uani 1 1 d . . . . .
S3 S 0.62796(5) 1.03502(6) 0.03630(4) 0.01409(12) Uani 1 1 d . . . . .
S4 S 0.85399(5) 1.06017(5) 0.11517(3) 0.01291(12) Uani 1 1 d . . . . .
S5 S 0.85408(5) 1.04709(6) -0.13131(3) 0.01445(12) Uani 1 1 d . . . . .
S6 S 0.71154(5) 0.83005(6) -0.14708(3) 0.01451(12) 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
C1 O1 1.313(3) . ?
C1 S2 1.703(3) . ?
C1 S1 1.713(2) . ?
C2 O1 1.465(3) . ?
C2 C3 1.500(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O2 1.421(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.423(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.312(3) . ?
C5 S3 1.696(2) . ?
C5 S4 1.719(2) . ?
C6 O3 1.466(3) . ?
C6 C7 1.502(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O4 1.412(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O4 1.409(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O5 1.316(3) . ?
C9 S6 1.697(3) . ?
C9 S5 1.711(3) . ?
C10 O5 1.462(3) . ?
C10 C11 1.511(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O6 1.415(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O6 1.416(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
In1 S5 2.5683(6) . ?
In1 S4 2.5713(6) . ?
In1 S1 2.5830(6) . ?
In1 S2 2.6106(6) . ?
In1 S3 2.6179(6) . ?
In1 S6 2.6299(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
O1 C1 S2 122.85(19) . . ?
O1 C1 S1 115.37(18) . . ?
S2 C1 S1 121.77(15) . . ?
O1 C2 C3 107.6(2) . . ?
O1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 C2 108.6(2) . . ?
O2 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 S3 123.02(18) . . ?
O3 C5 S4 114.54(17) . . ?
S3 C5 S4 122.44(15) . . ?
O3 C6 C7 106.9(2) . . ?
O3 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
O3 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
O4 C7 C6 111.5(2) . . ?
O4 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
O4 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 S6 123.13(19) . . ?
O5 C9 S5 114.58(18) . . ?
S6 C9 S5 122.29(15) . . ?
O5 C10 C11 106.5(2) . . ?
O5 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
O5 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O6 C11 C10 113.9(2) . . ?
O6 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
O6 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S5 In1 S4 99.725(19) . . ?
S5 In1 S1 104.989(19) . . ?
S4 In1 S1 98.876(19) . . ?
S5 In1 S2 161.24(2) . . ?
S4 In1 S2 98.942(19) . . ?
S1 In1 S2 70.143(19) . . ?
S5 In1 S3 98.75(2) . . ?
S4 In1 S3 70.440(18) . . ?
S1 In1 S3 155.406(19) . . ?
S2 In1 S3 89.234(19) . . ?
S5 In1 S6 70.059(19) . . ?
S4 In1 S6 161.63(2) . . ?
S1 In1 S6 98.55(2) . . ?
S2 In1 S6 92.397(19) . . ?
S3 In1 S6 95.464(19) . . ?
C1 O1 C2 118.0(2) . . ?
C3 O2 C4 111.9(2) . . ?
C5 O3 C6 119.37(19) . . ?
C8 O4 C7 112.6(2) . . ?
C9 O5 C10 119.04(19) . . ?
C11 O6 C12 113.0(2) . . ?
C1 S1 In1 84.37(9) . . ?
C1 S2 In1 83.70(9) . . ?
C5 S3 In1 83.03(9) . . ?
C5 S4 In1 84.07(8) . . ?
C9 S5 In1 84.52(9) . . ?
C9 S6 In1 82.85(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 O2 69.9(3) . . . . ?
O3 C6 C7 O4 71.3(3) . . . . ?
O5 C10 C11 O6 66.4(3) . . . . ?
S2 C1 O1 C2 4.3(3) . . . . ?
S1 C1 O1 C2 -176.00(16) . . . . ?
C3 C2 O1 C1 -179.2(2) . . . . ?
C2 C3 O2 C4 176.7(2) . . . . ?
S3 C5 O3 C6 6.3(3) . . . . ?
S4 C5 O3 C6 -174.00(17) . . . . ?
C7 C6 O3 C5 -165.4(2) . . . . ?
C6 C7 O4 C8 92.6(3) . . . . ?
S6 C9 O5 C10 5.0(3) . . . . ?
S5 C9 O5 C10 -175.25(17) . . . . ?
C11 C10 O5 C9 -179.6(2) . . . . ?
C10 C11 O6 C12 68.0(3) . . . . ?
O1 C1 S1 In1 -178.48(18) . . . . ?
S2 C1 S1 In1 1.25(13) . . . . ?
O1 C1 S2 In1 178.5(2) . . . . ?
S1 C1 S2 In1 -1.24(13) . . . . ?
O3 C5 S3 In1 -178.8(2) . . . . ?
S4 C5 S3 In1 1.57(14) . . . . ?
O3 C5 S4 In1 178.73(18) . . . . ?
S3 C5 S4 In1 -1.60(14) . . . . ?
O5 C9 S5 In1 175.02(18) . . . . ?
S6 C9 S5 In1 -5.26(14) . . . . ?
O5 C9 S6 In1 -175.1(2) . . . . ?
S5 C9 S6 In1 5.16(14) . . . . ?

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
C11 H11A S1 0.99 2.99 3.891(3) 151.9 4_575
C10 H10A O2 0.99 2.50 3.337(3) 142.5 4_575
C7 H7B S2 0.99 3.02 3.992(3) 168.4 2_655
C6 H6A O2 0.99 2.42 3.305(3) 149.0 2_655
C3 H3A O3 0.99 2.63 3.514(3) 148.2 1_545
C2 H2A O6 0.99 2.59 3.420(3) 141.8 2_644
C2 H2A O4 0.99 2.45 2.998(3) 114.3 1_545

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_s5023r
_database_code_depnum_ccdc_archive 'CCDC 1812199'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.07(C14.01 H25.23 In0.93 O5.61 S5.61)'
_chemical_formula_sum            'C15 H27 In O6 S6'
_chemical_formula_weight         610.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         InS6O6C10H12
_chemical_oxdiff_usercomment     uhrs9?
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'
In In -0.7276 1.3100 '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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.9024(5)
_cell_length_b                   18.9024(5)
_cell_length_c                   11.8583(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3669.3(2)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7510
_cell_measurement_theta_min      2.1170
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.127
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  68.00   1.00    2.00    --   -7.80  23.00-122.00   39
  2  ω    -96.00  43.00   1.00    2.00    --   -7.80 -23.00  72.00  139
  3  ω     20.00  46.00   1.00    2.00    --    5.00  57.00-120.00   26
  4  ω     -2.00  44.00   1.00    2.00    --    5.00  76.00-150.00   46
  5  ω     54.00  79.00   1.00    2.00    --    5.00  76.00-150.00   25
  6  ω    -96.00  26.00   1.00    2.00    --   -7.80 -57.00   0.00  122
  7  ω    -88.00  -1.00   1.00    2.00    --   -7.80 -57.00 -90.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0186662000
_diffrn_orient_matrix_UB_12      0.0120847000
_diffrn_orient_matrix_UB_13      0.0418273000
_diffrn_orient_matrix_UB_21      0.0232314000
_diffrn_orient_matrix_UB_22      -0.0056899000
_diffrn_orient_matrix_UB_23      0.0422474000
_diffrn_orient_matrix_UB_31      0.0314197000
_diffrn_orient_matrix_UB_32      0.0412304000
_diffrn_orient_matrix_UB_33      -0.0066215000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1917
_reflns_number_total             2183
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.113
_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)+(0.0212P)²+10.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5A-C7A
 2.4 with sigma of 0.02
 C10A-C6A = C7A-C6A
 1.54 with sigma of 0.02
 C6A-C4A
 2.4 with sigma of 0.02
 C6A-O8A
 2.4 with sigma of 0.02
 O8A-C7A = O8A-C9A
 1.45 with sigma of 0.02
 C10A-C7A
 2.4 with sigma of 0.02
 S3A-C4A \\sim S3-C4
 with sigma of 0.002
 S2A-C4A \\sim S2-C4
 with sigma of 0.002
 O5A-C4A \\sim O5-C4
 with sigma of 0.002
 O8-C7 \\sim O8-C9
 with sigma of 0.002
 C10-C6 \\sim C7-C6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C10: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C10A \\sim C9: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C9A \\sim C9: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(In1A) = Uanis(In1)
Uanis(C10A) = Uanis(C9A)
4. Rigid body (RIGU) restrains
 In1A, S3A, S2A, C4A, O5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 In1, S3, S2, O5, O8, C4, C6, C7, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 In1A, S3A, S2A, C4A, O5A, C6A, C7A, C10A, O8A, C9A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S3A)=Sof(S2A)=Sof(C4A)=Sof(O5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(O8A)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(In1A)=0.33333*(1-FVAR(2))
 Sof(In1)=0.33333*FVAR(2)
 Sof(S3)=Sof(S2)=Sof(O5)=Sof(O8)=Sof(C4)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C6A(H6A)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB)
6.c Me refined with riding coordinates:
 C9A(H9AA,H9AB,H9AC)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
In1 In 0.6667 0.3333 0.58324(6) 0.03043(11) Uani 0.9343(18) 3 d S TU P A 1
S3 S 0.54722(4) 0.32808(4) 0.70307(7) 0.03407(17) Uani 0.9343(18) 1 d D U . A 1
S2 S 0.59947(4) 0.40253(4) 0.47500(6) 0.03573(18) Uani 0.9343(18) 1 d D U . A 1
O5 O 0.48728(10) 0.40778(11) 0.58792(14) 0.0357(4) Uani 0.9343(18) 1 d D U . A
1
O8 O 0.31314(10) 0.30759(9) 0.58917(15) 0.0316(4) Uani 0.9343(18) 1 d D U . A 1
C4 C 0.53909(14) 0.38049(14) 0.5922(2) 0.0299(5) Uani 0.9343(18) 1 d D U . A 1
C6 C 0.43854(12) 0.40333(14) 0.6877(2) 0.0325(5) Uani 0.9343(18) 1 d D U . A 1
H6 H 0.4327 0.3590 0.7396 0.039 Uiso 0.9343(18) 1 calc R . . A 1
C7 C 0.35610(12) 0.38429(13) 0.64355(19) 0.0283(5) Uani 0.9343(18) 1 d D U . A
1
H7A H 0.3227 0.3854 0.7072 0.034 Uiso 0.9343(18) 1 calc R . . A 1
H7B H 0.3636 0.4275 0.5897 0.034 Uiso 0.9343(18) 1 calc R . . A 1
C9 C 0.27318(19) 0.24136(16) 0.6652(2) 0.0484(7) Uani 0.9343(18) 1 d D U . A 1
H9A H 0.2407 0.1907 0.6226 0.073 Uiso 0.9343(18) 1 calc GR . . A 1
H9B H 0.2372 0.2507 0.7147 0.073 Uiso 0.9343(18) 1 calc GR . . A 1
H9C H 0.3140 0.2368 0.7107 0.073 Uiso 0.9343(18) 1 calc GR . . A 1
C10 C 0.48053(17) 0.48446(16) 0.7475(3) 0.0428(7) Uani 0.9343(18) 1 d D U . A 1
H10A H 0.5341 0.4955 0.7744 0.064 Uiso 0.9343(18) 1 calc GR . . A 1
H10B H 0.4472 0.4830 0.8118 0.064 Uiso 0.9343(18) 1 calc GR . . A 1
H10C H 0.4875 0.5276 0.6952 0.064 Uiso 0.9343(18) 1 calc GR . . A 1
In1A In 0.6768(9) 0.3351(17) 0.6224(8) 0.03043(11) Uani 0.0219(6) 1 d . U . A 2
S3A S 0.5483(5) 0.3033(6) 0.7516(9) 0.035(2) Uani 0.0657(18) 1 d D U . A 2
S2A S 0.5797(6) 0.4032(6) 0.5411(8) 0.037(2) Uani 0.0657(18) 1 d D U . A 2
C4A C 0.5254(12) 0.3586(14) 0.6612(14) 0.028(5) Uani 0.0657(18) 1 d D U . A 2
O5A O 0.4634(11) 0.3660(14) 0.6966(19) 0.036(4) Uani 0.0657(18) 1 d D U . A 2
C6A C 0.3940(14) 0.3494(16) 0.672(3) 0.050(5) Uani 0.0657(18) 1 d D U . A 2
H6A H 0.3699 0.3340 0.7496 0.060 Uiso 0.0657(18) 1 calc R . . A 2
C7A C 0.388(2) 0.4285(18) 0.658(5) 0.067(6) Uani 0.0657(18) 1 d D U . A 2
H7AA H 0.3767 0.4363 0.5793 0.080 Uiso 0.0657(18) 1 calc R . . A 2
H7AB H 0.3451 0.4272 0.7078 0.080 Uiso 0.0657(18) 1 calc R . . A 2
C10A C 0.321(3) 0.285(2) 0.608(5) 0.051(3) Uani 0.0657(18) 1 d D U . A 2
H10D H 0.3387 0.2793 0.5320 0.076 Uiso 0.0657(18) 1 calc GR . . A 2
H10E H 0.2800 0.3021 0.6011 0.076 Uiso 0.0657(18) 1 calc GR . . A 2
H10F H 0.2978 0.2330 0.6475 0.076 Uiso 0.0657(18) 1 calc GR . . A 2
O8A O 0.471(2) 0.4936(17) 0.694(3) 0.064(6) Uani 0.0657(18) 1 d D U . A 2
C9A C 0.454(3) 0.531(3) 0.787(3) 0.051(3) Uani 0.0657(18) 1 d D U . A 2
H9AA H 0.5051 0.5758 0.8176 0.076 Uiso 0.0657(18) 1 calc R . . A 2
H9AB H 0.4197 0.5536 0.7606 0.076 Uiso 0.0657(18) 1 calc R . . A 2
H9AC H 0.4248 0.4908 0.8461 0.076 Uiso 0.0657(18) 1 calc R . . A 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 S3 2.6274(7) 3_665 ?
In1 S3 2.6274(7) 2_655 ?
In1 S3 2.6274(7) . ?
In1 S2 2.5755(7) 3_665 ?
In1 S2 2.5755(7) . ?
In1 S2 2.5755(7) 2_655 ?
S3 C4 1.699(3) . ?
S2 C4 1.712(3) . ?
O5 C4 1.317(3) . ?
O5 C6 1.476(3) . ?
O8 C7 1.414(2) . ?
O8 C9 1.416(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.507(2) . ?
C6 C10 1.506(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
In1A In1A 0.31(2) 2_655 ?
In1A In1A 0.31(2) 3_665 ?
In1A S3A 2.673(13) . ?
In1A S3A 2.45(2) 2_655 ?
In1A S3A 2.48(2) 3_665 ?
In1A S2A 2.77(3) 2_655 ?
In1A S2A 2.598(17) 3_665 ?
In1A S2A 2.88(2) . ?
S3A In1A 2.48(2) 2_655 ?
S3A In1A 2.45(2) 3_665 ?
S3A C4A 1.698(3) . ?
S2A In1A 2.77(3) 3_665 ?
S2A In1A 2.598(17) 2_655 ?
S2A C4A 1.711(3) . ?
C4A O5A 1.316(3) . ?
O5A C6A 1.22(2) . ?
C6A H6A 1.0000 . ?
C6A C7A 1.565(18) . ?
C6A C10A 1.511(19) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A O8A 1.497(19) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
O8A C9A 1.44(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?

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
S3 In1 S3 93.51(2) 3_665 . ?
S3 In1 S3 93.51(2) 2_655 3_665 ?
S3 In1 S3 93.51(2) 2_655 . ?
S2 In1 S3 156.58(2) . 2_655 ?
S2 In1 S3 103.59(2) 2_655 . ?
S2 In1 S3 69.88(2) 3_665 3_665 ?
S2 In1 S3 69.88(2) 2_655 2_655 ?
S2 In1 S3 156.58(2) 2_655 3_665 ?
S2 In1 S3 103.59(2) . 3_665 ?
S2 In1 S3 156.58(2) 3_665 . ?
S2 In1 S3 103.59(2) 3_665 2_655 ?
S2 In1 S3 69.88(2) . . ?
S2 In1 S2 97.32(2) 3_665 . ?
S2 In1 S2 97.32(2) 2_655 3_665 ?
S2 In1 S2 97.32(2) 2_655 . ?
C4 S3 In1 83.45(9) . . ?
C4 S2 In1 84.83(8) . . ?
C4 O5 C6 120.81(19) . . ?
C7 O8 C9 113.30(19) . . ?
S3 C4 S2 121.77(14) . . ?
O5 C4 S3 124.1(2) . . ?
O5 C4 S2 114.16(18) . . ?
O5 C6 H6 110.2 . . ?
O5 C6 C7 106.04(17) . . ?
O5 C6 C10 108.86(19) . . ?
C7 C6 H6 110.2 . . ?
C10 C6 H6 110.2 . . ?
C10 C6 C7 111.2(2) . . ?
O8 C7 C6 113.48(18) . . ?
O8 C7 H7A 108.9 . . ?
O8 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O8 C9 H9A 109.5 . . ?
O8 C9 H9B 109.5 . . ?
O8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
In1A In1A In1A 60.01(4) 2_655 3_665 ?
In1A In1A S3A 90(8) 3_665 2_655 ?
In1A In1A S3A 127(6) 3_665 3_665 ?
In1A In1A S3A 47(5) 2_655 . ?
In1A In1A S3A 42(4) 3_665 . ?
In1A In1A S3A 83(8) 2_655 3_665 ?
In1A In1A S3A 133(5) 2_655 2_655 ?
In1A In1A S2A 158(2) 3_665 3_665 ?
In1A In1A S2A 53(8) 3_665 2_655 ?
In1A In1A S2A 109(9) 2_655 2_655 ?
In1A In1A S2A 65(8) 3_665 . ?
In1A In1A S2A 19.8(17) 2_655 . ?
In1A In1A S2A 121(9) 2_655 3_665 ?
S3A In1A S3A 90.1(5) 2_655 3_665 ?
S3A In1A S3A 85.6(5) 2_655 . ?
S3A In1A S3A 85.2(5) 3_665 . ?
S3A In1A S2A 69.9(8) 2_655 2_655 ?
S3A In1A S2A 72.6(6) 3_665 3_665 ?
S3A In1A S2A 90.8(7) . 2_655 ?
S3A In1A S2A 100.1(5) 2_655 3_665 ?
S3A In1A S2A 159.9(8) 3_665 2_655 ?
S3A In1A S2A 150.5(6) 2_655 . ?
S3A In1A S2A 92.3(9) 3_665 . ?
S3A In1A S2A 65.3(4) . . ?
S2A In1A S3A 157.0(11) 3_665 . ?
S2A In1A S2A 104.0(5) 2_655 . ?
S2A In1A S2A 112.2(6) 3_665 2_655 ?
S2A In1A S2A 108.6(8) 3_665 . ?
In1A S3A In1A 5.2(5) 2_655 . ?
In1A S3A In1A 7.1(5) 3_665 2_655 ?
In1A S3A In1A 4.8(5) 3_665 . ?
C4A S3A In1A 83.8(6) . 2_655 ?
C4A S3A In1A 88.2(8) . 3_665 ?
C4A S3A In1A 89.0(7) . . ?
In1A S2A In1A 5.8(5) 3_665 . ?
In1A S2A In1A 2.3(2) 2_655 . ?
In1A S2A In1A 5.4(7) 2_655 3_665 ?
C4A S2A In1A 79.8(7) . 2_655 ?
C4A S2A In1A 82.0(6) . . ?
C4A S2A In1A 78.1(6) . 3_665 ?
S3A C4A S2A 123.6(8) . . ?
O5A C4A S3A 112.3(12) . . ?
O5A C4A S2A 124.0(12) . . ?
C6A O5A C4A 143(3) . . ?
O5A C6A H6A 97.7 . . ?
O5A C6A C7A 111.2(18) . . ?
O5A C6A C10A 139(3) . . ?
C7A C6A H6A 97.7 . . ?
C10A C6A H6A 97.7 . . ?
C10A C6A C7A 103.9(16) . . ?
C6A C7A H7AA 111.4 . . ?
C6A C7A H7AB 111.4 . . ?
H7AA C7A H7AB 109.3 . . ?
O8A C7A C6A 101.9(14) . . ?
O8A C7A H7AA 111.4 . . ?
O8A C7A H7AB 111.4 . . ?
C6A C10A H10D 109.5 . . ?
C6A C10A H10E 109.5 . . ?
C6A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9A O8A C7A 102(3) . . ?
O8A C9A H9AA 109.5 . . ?
O8A C9A H9AB 109.5 . . ?
O8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 S3 C4 S2 2.64(14) . . . . ?
In1 S3 C4 O5 -177.1(2) . . . . ?
In1 S2 C4 S3 -2.69(14) . . . . ?
In1 S2 C4 O5 177.10(18) . . . . ?
O5 C6 C7 O8 63.4(2) . . . . ?
C4 O5 C6 C7 -143.2(2) . . . . ?
C4 O5 C6 C10 97.0(3) . . . . ?
C6 O5 C4 S3 7.8(3) . . . . ?
C6 O5 C4 S2 -171.99(15) . . . . ?
C9 O8 C7 C6 80.7(3) . . . . ?
C10 C6 C7 O8 -178.4(2) . . . . ?
In1A S3A C4A S2A 1.9(19) . . . . ?
In1A S3A C4A S2A -2.8(18) 3_665 . . . ?
In1A S3A C4A S2A 2.8(18) 2_655 . . . ?
In1A S3A C4A O5A -175(2) . . . . ?
In1A S3A C4A O5A -175(2) 2_655 . . . ?
In1A S3A C4A O5A 180(2) 3_665 . . . ?
In1A S2A C4A S3A -1.8(18) . . . . ?
In1A S2A C4A S3A -2.7(17) 2_655 . . . ?
In1A S2A C4A S3A 2.6(17) 3_665 . . . ?
In1A S2A C4A O5A 174(3) 2_655 . . . ?
In1A S2A C4A O5A 180(3) 3_665 . . . ?
In1A S2A C4A O5A 175(3) . . . . ?
S3A C4A O5A C6A -118(4) . . . . ?
S2A C4A O5A C6A 65(5) . . . . ?
C4A O5A C6A C7A -119(4) . . . . ?
C4A O5A C6A C10A 28(8) . . . . ?
O5A C6A C7A O8A -6(5) . . . . ?
C6A C7A O8A C9A -121(4) . . . . ?
C10A C6A C7A O8A -165(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_s4712r
_database_code_depnum_ccdc_archive 'CCDC 1812204'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H21 In O3 S6'
_chemical_formula_sum            'C12 H21 In O3 S6'
_chemical_formula_weight         520.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         InS4C10H10O2
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'
In In -0.7276 1.3100 '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'

_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 1 21/c 1'
_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                   12.6914(11)
_cell_length_b                   16.4263(9)
_cell_length_c                   10.4553(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.465(10)
_cell_angle_gamma                90
_cell_volume                     1999.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8560
_cell_measurement_theta_min      3.2530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 21 1 0.1530
-7 -21 -1 0.1530
-5 -4 14 0.1100
5 4 -14 0.1100
-16 8 1 0.0235
16 -8 -1 0.0015

_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.9998 21.0020 0.9992 0.9850 -0.2583 0.0087
-6.9998 -21.0020 -0.9992 -0.9850 0.2583 -0.0087
-4.9997 -4.0024 14.0001 -0.0495 0.0061 0.9693
4.9997 4.0024 -14.0001 0.0495 -0.0061 -0.9693
-16.0011 8.0008 1.0000 0.1478 0.9926 -0.0990
16.0011 -8.0008 -1.0000 -0.1478 -0.9926 0.0990

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11553
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  44.00   1.00    2.00    --   -5.10 -19.00 -90.00   66
  2  ω    -47.00  23.00   1.00    2.00    --   -5.10 -57.00  30.00   70
  3  ω    -94.00 -35.00   1.00    2.00    --   -5.10 -19.00 -90.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0126152000
_diffrn_orient_matrix_UB_12      0.0420760000
_diffrn_orient_matrix_UB_13      0.0129964000
_diffrn_orient_matrix_UB_21      -0.0590494000
_diffrn_orient_matrix_UB_22      0.0082534000
_diffrn_orient_matrix_UB_23      -0.0182935000
_diffrn_orient_matrix_UB_31      0.0078209000
_diffrn_orient_matrix_UB_32      -0.0055431000
_diffrn_orient_matrix_UB_33      0.0704469000
_diffrn_oxdiff_ac3_digest_frames 
;
010f9fa70e24c2ec72f05ed76a1ca9d8810019549d0
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0132770fa682e092cbfb9b9d65feb7ced3c3ff
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3457
_reflns_number_total             4029
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.056
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C12(H12A,H12B), C5(H5A,H5B), C6(H6A,H6B),
 C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
In1 In 0.27088(2) 0.49139(2) 0.74851(2) 0.01625(9) Uani 1 1 d . . . . .
S8 S 0.25234(6) 0.57509(5) 0.52846(7) 0.01771(17) Uani 1 1 d . . . . .
S15 S 0.07672(6) 0.53378(5) 0.75344(7) 0.01908(17) Uani 1 1 d . . . . .
S22 S 0.20215(7) 0.35220(5) 0.62403(7) 0.01874(17) Uani 1 1 d . . . . .
S9 S 0.30133(6) 0.61049(5) 0.92593(7) 0.01847(17) Uani 1 1 d . . . . .
S2 S 0.47063(7) 0.51015(5) 0.74249(8) 0.01879(17) Uani 1 1 d . . . . .
S16 S 0.32718(7) 0.37700(5) 0.93051(7) 0.01873(17) Uani 1 1 d . . . . .
O11 O 0.10064(17) 0.64476(13) 0.93638(19) 0.0177(4) Uani 1 1 d . . . . .
O18 O 0.25853(17) 0.23756(13) 0.81908(19) 0.0183(4) Uani 1 1 d . . . . .
O4 O 0.46197(16) 0.59817(14) 0.53738(19) 0.0188(4) Uani 1 1 d . . . . .
C17 C 0.2607(2) 0.31520(19) 0.7898(3) 0.0169(6) Uani 1 1 d . . . . .
C10 C 0.1574(2) 0.60051(18) 0.8791(3) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.3976(3) 0.56439(19) 0.5945(3) 0.0180(6) Uani 1 1 d . . . . .
C19 C 0.2079(3) 0.17835(19) 0.7062(3) 0.0196(6) Uani 1 1 d . . . . .
H19A H 0.245400 0.181498 0.641595 0.023 Uiso 1 1 calc R . . . .
H19B H 0.126725 0.189388 0.655417 0.023 Uiso 1 1 calc R . . . .
C20 C 0.2248(3) 0.0951(2) 0.7719(3) 0.0218(7) Uani 1 1 d . . . . .
H20A H 0.184705 0.092105 0.833773 0.026 Uiso 1 1 calc R . . . .
H20B H 0.305858 0.086119 0.827041 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1663(3) 0.7020(2) 1.0474(3) 0.0193(6) Uani 1 1 d . . . . .
H12A H 0.206138 0.740874 1.012677 0.023 Uiso 1 1 calc R . . . .
H12B H 0.222994 0.672762 1.124923 0.023 Uiso 1 1 calc R . . . .
C5 C 0.4109(3) 0.6465(2) 0.4095(3) 0.0197(6) Uani 1 1 d . . . . .
H5A H 0.351207 0.681805 0.414133 0.024 Uiso 1 1 calc R . . . .
H5B H 0.377445 0.611221 0.329026 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5062(3) 0.6960(2) 0.3991(3) 0.0205(7) Uani 1 1 d . . . . .
H6A H 0.568916 0.660164 0.405946 0.025 Uiso 1 1 calc R . . . .
H6B H 0.534533 0.733823 0.476732 0.025 Uiso 1 1 calc R . . . .
C13 C 0.0842(3) 0.7457(2) 1.0947(3) 0.0235(7) Uani 1 1 d . . . . .
H13A H 0.025050 0.770986 1.014330 0.028 Uiso 1 1 calc R . . . .
H13B H 0.125515 0.788794 1.158334 0.028 Uiso 1 1 calc R . . . .
C21 C 0.1797(3) 0.0293(2) 0.6612(3) 0.0232(7) Uani 1 1 d . . . . .
H21A H 0.100535 0.040017 0.603269 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.186075 -0.022731 0.705369 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.223838 0.029195 0.605053 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.4677(3) 0.7435(2) 0.2630(3) 0.0225(7) Uani 1 1 d . . . . .
H7A H 0.446177 0.706170 0.186179 0.034 Uiso 1 1 calc GR . . . .
H7B H 0.529704 0.777227 0.263553 0.034 Uiso 1 1 calc GR . . . .
H7C H 0.403131 0.777077 0.253546 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.0267(3) 0.6920(2) 1.1667(3) 0.0299(8) Uani 1 1 d . . . . .
H14A H -0.016441 0.649981 1.103835 0.045 Uiso 1 1 calc GR . . . .
H14B H -0.023966 0.724410 1.193675 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.084310 0.667686 1.248046 0.045 Uiso 1 1 calc GR . . . .


_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 S8 2.6091(7) . ?
In1 S15 2.5809(8) . ?
In1 S22 2.6035(8) . ?
In1 S9 2.6166(8) . ?
In1 S2 2.5793(8) . ?
In1 S16 2.5650(8) . ?
S8 C3 1.700(3) . ?
S15 C10 1.704(3) . ?
S22 C17 1.703(3) . ?
S9 C10 1.701(3) . ?
S2 C3 1.705(3) . ?
S16 C17 1.708(3) . ?
O11 C10 1.322(3) . ?
O11 C12 1.468(3) . ?
O18 C17 1.314(4) . ?
O18 C19 1.466(3) . ?
O4 C3 1.312(3) . ?
O4 C5 1.466(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.507(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.519(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.502(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.496(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.521(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
S8 In1 S9 99.62(2) . . ?
S15 In1 S8 97.11(3) . . ?
S15 In1 S22 96.57(3) . . ?
S15 In1 S9 69.93(2) . . ?
S22 In1 S8 97.31(2) . . ?
S22 In1 S9 159.47(2) . . ?
S2 In1 S8 70.12(2) . . ?
S2 In1 S15 157.48(3) . . ?
S2 In1 S22 103.28(3) . . ?
S2 In1 S9 93.37(3) . . ?
S16 In1 S8 160.19(3) . . ?
S16 In1 S15 99.73(3) . . ?
S16 In1 S22 70.51(2) . . ?
S16 In1 S9 95.91(3) . . ?
S16 In1 S2 96.86(3) . . ?
C3 S8 In1 83.40(10) . . ?
C10 S15 In1 84.47(10) . . ?
C17 S22 In1 83.17(11) . . ?
C10 S9 In1 83.42(10) . . ?
C3 S2 In1 84.26(10) . . ?
C17 S16 In1 84.27(10) . . ?
C10 O11 C12 118.0(2) . . ?
C17 O18 C19 120.0(2) . . ?
C3 O4 C5 121.0(2) . . ?
S22 C17 S16 122.02(19) . . ?
O18 C17 S22 122.8(2) . . ?
O18 C17 S16 115.1(2) . . ?
S9 C10 S15 122.05(17) . . ?
O11 C10 S15 115.7(2) . . ?
O11 C10 S9 122.2(2) . . ?
S8 C3 S2 122.16(17) . . ?
O4 C3 S8 122.9(2) . . ?
O4 C3 S2 115.0(2) . . ?
O18 C19 H19A 110.2 . . ?
O18 C19 H19B 110.2 . . ?
O18 C19 C20 107.3(2) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 C21 110.8(2) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
O11 C12 H12A 110.0 . . ?
O11 C12 H12B 110.0 . . ?
O11 C12 C13 108.5(2) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
O4 C5 H5A 110.4 . . ?
O4 C5 H5B 110.4 . . ?
O4 C5 C6 106.5(2) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C5 C6 C7 112.3(2) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C12 C13 C14 114.7(3) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 S8 C3 S2 2.32(17) . . . . ?
In1 S8 C3 O4 -176.4(3) . . . . ?
In1 S15 C10 S9 3.63(16) . . . . ?
In1 S15 C10 O11 -177.3(2) . . . . ?
In1 S22 C17 S16 -1.43(16) . . . . ?
In1 S22 C17 O18 178.7(2) . . . . ?
In1 S9 C10 S15 -3.59(16) . . . . ?
In1 S9 C10 O11 177.4(2) . . . . ?
In1 S2 C3 S8 -2.34(17) . . . . ?
In1 S2 C3 O4 176.5(2) . . . . ?
In1 S16 C17 S22 1.45(16) . . . . ?
In1 S16 C17 O18 -178.6(2) . . . . ?
O11 C12 C13 C14 66.3(3) . . . . ?
O18 C19 C20 C21 -177.3(2) . . . . ?
O4 C5 C6 C7 174.4(2) . . . . ?
C17 O18 C19 C20 176.6(2) . . . . ?
C10 O11 C12 C13 179.3(2) . . . . ?
C3 O4 C5 C6 162.6(3) . . . . ?
C19 O18 C17 S22 2.4(4) . . . . ?
C19 O18 C17 S16 -177.52(19) . . . . ?
C12 O11 C10 S15 178.70(19) . . . . ?
C12 O11 C10 S9 -2.2(3) . . . . ?
C5 O4 C3 S8 -1.3(4) . . . . ?
C5 O4 C3 S2 179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.993
_oxdiff_exptl_absorpt_empirical_full_min 0.599
####################################################################### 
# 
# 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 
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data_s4602ma
_database_code_depnum_ccdc_archive 'CCDC 1812200'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_audit_creation_date             2017-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H39 In O6 S6'
_chemical_formula_sum            'C21 H39 In O6 S6'
_chemical_formula_weight         694.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5836(3)
_cell_length_b                   22.3627(6)
_cell_length_c                   22.8132(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.127(2)
_cell_angle_gamma                90
_cell_volume                     6299.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2861
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.62
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.502
_shelx_estimated_absorpt_T_min   0.181
_exptl_absorpt_coefficient_mu    9.977
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.386692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41853
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.132
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8323
_reflns_number_total             12232
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+7.2772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C28 \\sim O8-C28S
 with sigma of 0.02
3. Rigid bond restraints
 O8, C28, O8, C28S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C28S) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C28) = Uanis(C28S)
5. Rigid body (RIGU) restrains
 C34, C32, C33, O10, C35, C31, C30, O9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28S, C28, O8, C25, C26, C27, C24, C23, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C28S)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(1)
 Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C10(H10A,H10B), C16(H16A,H16B),
 C17(H17A,H17B), C23(H23A,H23B), C24(H24A,H24B), C30(H30A,H30B), C31(H31A,H31B),
  C37(H37A,H37B), C38(H38A,H38B)
7.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28S(H28A,H28B,H28C), C28(H28D,H28E,H28F), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.6693(5) 0.7267(3) 0.1801(3) 0.0438(14) Uani 1 1 d . . . . .
C2 C 0.7509(7) 0.7668(3) 0.1019(4) 0.0613(19) Uani 1 1 d . . . . .
H2A H 0.7928 0.8018 0.1201 0.074 Uiso 1 1 calc R . . . .
H2B H 0.6776 0.7804 0.0828 0.074 Uiso 1 1 calc R . . . .
C3 C 0.8064(7) 0.7383(3) 0.0564(3) 0.0588(18) Uani 1 1 d . . . . .
H3A H 0.7579 0.7074 0.0345 0.071 Uiso 1 1 calc R . . . .
H3B H 0.8727 0.7179 0.0774 0.071 Uiso 1 1 calc R . . . .
C4 C 0.8374(6) 0.7819(4) 0.0116(4) 0.0616(19) Uani 1 1 d . . . . .
C5 C 0.8828(9) 0.7460(5) -0.0357(4) 0.090(3) Uani 1 1 d . . . . .
H5A H 0.9063 0.7736 -0.0640 0.135 Uiso 1 1 calc GR . . . .
H5B H 0.8263 0.7196 -0.0572 0.135 Uiso 1 1 calc GR . . . .
H5C H 0.9446 0.7220 -0.0160 0.135 Uiso 1 1 calc GR . . . .
C6 C 0.7459(8) 0.8213(5) -0.0158(4) 0.087(3) Uani 1 1 d . . . . .
H6A H 0.7288 0.8489 0.0145 0.131 Uiso 1 1 calc GR . . . .
H6B H 0.6822 0.7968 -0.0315 0.131 Uiso 1 1 calc GR . . . .
H6C H 0.7665 0.8443 -0.0485 0.131 Uiso 1 1 calc GR . . . .
C7 C 0.9671(11) 0.8606(6) 0.0174(6) 0.145(6) Uani 1 1 d . . . . .
H7A H 1.0007 0.8423 -0.0135 0.217 Uiso 1 1 calc GR . . . .
H7B H 1.0224 0.8816 0.0462 0.217 Uiso 1 1 calc GR . . . .
H7C H 0.9114 0.8890 -0.0011 0.217 Uiso 1 1 calc GR . . . .
C8 C 0.4999(5) 0.8387(2) 0.3280(3) 0.0407(13) Uani 1 1 d . . . . .
C9 C 0.5811(7) 0.9081(3) 0.4013(3) 0.061(2) Uani 1 1 d . . . . .
H9A H 0.6474 0.9112 0.3842 0.074 Uiso 1 1 calc R . . . .
H9B H 0.5943 0.8786 0.4343 0.074 Uiso 1 1 calc R . . . .
C10 C 0.5541(7) 0.9679(3) 0.4245(3) 0.0609(19) Uani 1 1 d . . . . .
H10A H 0.5917 0.9712 0.4667 0.073 Uiso 1 1 calc R . . . .
H10B H 0.4753 0.9688 0.4241 0.073 Uiso 1 1 calc R . . . .
C11 C 0.5823(7) 1.0228(3) 0.3914(4) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.5459(8) 1.0794(4) 0.4184(4) 0.082(3) Uani 1 1 d . . . . .
H12A H 0.5898 1.0854 0.4584 0.123 Uiso 1 1 calc GR . . . .
H12B H 0.4695 1.0756 0.4213 0.123 Uiso 1 1 calc GR . . . .
H12C H 0.5549 1.1136 0.3930 0.123 Uiso 1 1 calc GR . . . .
C13 C 0.5322(8) 1.0191(4) 0.3244(4) 0.078(3) Uani 1 1 d . . . . .
H13A H 0.5530 1.0545 0.3039 0.117 Uiso 1 1 calc GR . . . .
H13B H 0.4531 1.0174 0.3192 0.117 Uiso 1 1 calc GR . . . .
H13C H 0.5584 0.9831 0.3073 0.117 Uiso 1 1 calc GR . . . .
C14 C 0.7499(10) 1.0647(4) 0.3773(5) 0.100(4) Uani 1 1 d . . . . .
H14A H 0.7400 1.0603 0.3338 0.150 Uiso 1 1 calc GR . . . .
H14B H 0.8273 1.0631 0.3949 0.150 Uiso 1 1 calc GR . . . .
H14C H 0.7202 1.1033 0.3868 0.150 Uiso 1 1 calc GR . . . .
C15 C 0.3702(5) 0.6260(3) 0.2731(3) 0.0433(14) Uani 1 1 d . . . . .
C16 C 0.2974(6) 0.5520(3) 0.3309(3) 0.0539(17) Uani 1 1 d . . . . .
H16A H 0.2850 0.5817 0.3610 0.065 Uiso 1 1 calc R . . . .
H16B H 0.3664 0.5310 0.3462 0.065 Uiso 1 1 calc R . . . .
C17 C 0.2046(6) 0.5080(3) 0.3182(3) 0.0561(17) Uani 1 1 d . . . . .
H17A H 0.2238 0.4756 0.2925 0.067 Uiso 1 1 calc R . . . .
H17B H 0.1399 0.5287 0.2956 0.067 Uiso 1 1 calc R . . . .
C18 C 0.1762(7) 0.4805(3) 0.3737(3) 0.0537(17) Uani 1 1 d . . . . .
C19 C 0.2728(7) 0.4507(3) 0.4126(4) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.3271 0.4811 0.4282 0.108 Uiso 1 1 calc GR . . . .
H19B H 0.3044 0.4216 0.3888 0.108 Uiso 1 1 calc GR . . . .
H19C H 0.2495 0.4303 0.4459 0.108 Uiso 1 1 calc GR . . . .
C20 C 0.0839(7) 0.4361(4) 0.3550(4) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.0685 0.4157 0.3905 0.108 Uiso 1 1 calc GR . . . .
H20B H 0.1048 0.4065 0.3276 0.108 Uiso 1 1 calc GR . . . .
H20C H 0.0190 0.4575 0.3349 0.108 Uiso 1 1 calc GR . . . .
C21 C 0.1078(9) 0.5226(4) 0.4574(4) 0.088(3) Uani 1 1 d . . . . .
H21A H 0.0616 0.4870 0.4546 0.132 Uiso 1 1 calc GR . . . .
H21B H 0.0673 0.5575 0.4671 0.132 Uiso 1 1 calc GR . . . .
H21C H 0.1720 0.5167 0.4888 0.132 Uiso 1 1 calc GR . . . .
C22 C 0.8323(6) 0.6435(3) 0.4527(3) 0.0519(16) Uani 1 1 d . . . . .
C23 C 0.7504(8) 0.5696(4) 0.3837(5) 0.079(2) Uani 1 1 d . U . . .
H23A H 0.7199 0.6001 0.3536 0.095 Uiso 1 1 calc R . . . .
H23B H 0.6934 0.5576 0.4058 0.095 Uiso 1 1 calc R . . . .
C24 C 0.7893(10) 0.5159(4) 0.3535(5) 0.098(3) Uani 1 1 d . U . . .
H24A H 0.8421 0.5297 0.3294 0.118 Uiso 1 1 calc R . . . .
H24B H 0.8280 0.4888 0.3848 0.118 Uiso 1 1 calc R . . . .
C25 C 0.7032(11) 0.4813(4) 0.3142(6) 0.098(2) Uani 1 1 d . U . . .
C26 C 0.7534(11) 0.4317(5) 0.2823(6) 0.118(3) Uani 1 1 d . U . . .
H26A H 0.7644 0.3960 0.3078 0.177 Uiso 1 1 calc GR . . . .
H26B H 0.8232 0.4452 0.2742 0.177 Uiso 1 1 calc GR . . . .
H26C H 0.7047 0.4220 0.2446 0.177 Uiso 1 1 calc GR . . . .
C27 C 0.6319(11) 0.5199(4) 0.2700(5) 0.106(3) Uani 1 1 d . U . . .
H27A H 0.5910 0.4949 0.2381 0.159 Uiso 1 1 calc GR . . . .
H27B H 0.6763 0.5485 0.2528 0.159 Uiso 1 1 calc GR . . . .
H27C H 0.5813 0.5416 0.2899 0.159 Uiso 1 1 calc GR . . . .
C28S C 0.567(3) 0.4640(14) 0.3851(16) 0.137(4) Uani 0.334(15) 1 d D U P A 2
H28A H 0.5936 0.4504 0.4261 0.206 Uiso 0.334(15) 1 calc GR . P A 2
H28B H 0.5002 0.4422 0.3682 0.206 Uiso 0.334(15) 1 calc GR . P A 2
H28C H 0.5509 0.5069 0.3854 0.206 Uiso 0.334(15) 1 calc GR . P A 2
C28 C 0.5617(18) 0.4144(9) 0.3296(10) 0.137(4) Uani 0.666(15) 1 d D U P A 1
H28D H 0.4971 0.4364 0.3102 0.206 Uiso 0.666(15) 1 calc GR . P A 1
H28E H 0.5443 0.3902 0.3623 0.206 Uiso 0.666(15) 1 calc GR . P A 1
H28F H 0.5861 0.3882 0.3004 0.206 Uiso 0.666(15) 1 calc GR . P A 1
C29 C 0.6724(5) 0.7754(3) 0.5987(3) 0.0471(14) Uani 1 1 d . . . . .
C30 C 0.5976(7) 0.7586(4) 0.6858(4) 0.067(2) Uani 1 1 d . U . . .
H30A H 0.6712 0.7472 0.7068 0.080 Uiso 1 1 calc R . . . .
H30B H 0.5530 0.7220 0.6775 0.080 Uiso 1 1 calc R . . . .
C31 C 0.5464(7) 0.8025(4) 0.7229(4) 0.0723(19) Uani 1 1 d . U . . .
H31A H 0.5901 0.8396 0.7275 0.087 Uiso 1 1 calc R . . . .
H31B H 0.4733 0.8129 0.7004 0.087 Uiso 1 1 calc R . . . .
C32 C 0.5359(10) 0.7814(5) 0.7828(5) 0.090(2) Uani 1 1 d . U . . .
C33 C 0.4813(9) 0.8275(5) 0.8159(5) 0.103(3) Uani 1 1 d . U . . .
H33A H 0.4113 0.8387 0.7914 0.155 Uiso 1 1 calc GR . . . .
H33B H 0.5274 0.8630 0.8238 0.155 Uiso 1 1 calc GR . . . .
H33C H 0.4699 0.8105 0.8537 0.155 Uiso 1 1 calc GR . . . .
C34 C 0.6430(11) 0.7627(6) 0.8197(5) 0.118(3) Uani 1 1 d . U . . .
H34A H 0.6316 0.7460 0.8577 0.176 Uiso 1 1 calc GR . . . .
H34B H 0.6909 0.7976 0.8275 0.176 Uiso 1 1 calc GR . . . .
H34C H 0.6762 0.7324 0.7979 0.176 Uiso 1 1 calc GR . . . .
C35 C 0.4117(15) 0.7059(7) 0.7990(8) 0.166(7) Uani 1 1 d . U . . .
H35A H 0.4616 0.6856 0.8312 0.249 Uiso 1 1 calc GR . . . .
H35B H 0.3643 0.6762 0.7754 0.249 Uiso 1 1 calc GR . . . .
H35C H 0.3677 0.7347 0.8162 0.249 Uiso 1 1 calc GR . . . .
C36 C 0.9541(6) 0.8608(3) 0.4910(3) 0.0582(18) Uani 1 1 d . . . . .
C37 C 0.9793(8) 0.9440(4) 0.4274(4) 0.079(3) Uani 1 1 d . . . . .
H37A H 0.9705 0.9161 0.3931 0.095 Uiso 1 1 calc R . . . .
H37B H 0.9097 0.9651 0.4261 0.095 Uiso 1 1 calc R . . . .
C38 C 1.0654(9) 0.9879(4) 0.4231(5) 0.089(3) Uani 1 1 d . . . . .
H38A H 1.0938 1.0041 0.4635 0.107 Uiso 1 1 calc R . . . .
H38B H 1.0330 1.0215 0.3976 0.107 Uiso 1 1 calc R . . . .
C39 C 1.1606(9) 0.9629(5) 0.3976(5) 0.089(3) Uani 1 1 d . . . . .
C40 C 1.2379(11) 1.0156(6) 0.3914(6) 0.145(6) Uani 1 1 d . . . . .
H40A H 1.3091 0.9999 0.3879 0.218 Uiso 1 1 calc GR . . . .
H40B H 1.2453 1.0414 0.4266 0.218 Uiso 1 1 calc GR . . . .
H40C H 1.2080 1.0388 0.3555 0.218 Uiso 1 1 calc GR . . . .
C41 C 1.2145(10) 0.9110(6) 0.4343(6) 0.122(5) Uani 1 1 d . . . . .
H41A H 1.1677 0.8757 0.4269 0.183 Uiso 1 1 calc GR . . . .
H41B H 1.2266 0.9213 0.4768 0.183 Uiso 1 1 calc GR . . . .
H41C H 1.2841 0.9023 0.4228 0.183 Uiso 1 1 calc GR . . . .
C42 C 1.1829(12) 0.9219(8) 0.3092(7) 0.167(7) Uani 1 1 d . . . . .
H42A H 1.1760 0.9440 0.2715 0.251 Uiso 1 1 calc GR . . . .
H42B H 1.1685 0.8794 0.3006 0.251 Uiso 1 1 calc GR . . . .
H42C H 1.2564 0.9267 0.3324 0.251 Uiso 1 1 calc GR . . . .
In1 In 0.50961(4) 0.72787(2) 0.25857(2) 0.04029(12) Uani 1 1 d . . . . .
In2 In 0.82814(4) 0.75687(2) 0.51865(2) 0.04553(12) Uani 1 1 d . . . . .
O1 O 0.7439(4) 0.7225(2) 0.1469(2) 0.0531(11) Uani 1 1 d . . . . .
O2 O 0.9198(6) 0.8163(4) 0.0468(3) 0.099(2) Uani 1 1 d . . . . .
O3 O 0.4904(4) 0.88921(18) 0.3557(2) 0.0496(11) Uani 1 1 d . . . . .
O4 O 0.6972(5) 1.0195(2) 0.4001(3) 0.0789(18) Uani 1 1 d . . . . .
O5 O 0.3006(4) 0.5813(2) 0.2738(2) 0.0529(12) Uani 1 1 d . . . . .
O6 O 0.1398(5) 0.5321(2) 0.4025(3) 0.0681(15) Uani 1 1 d . . . . .
O7 O 0.8433(5) 0.5936(2) 0.4245(3) 0.0663(14) Uani 1 1 d . U . . .
O8 O 0.6420(9) 0.4538(4) 0.3518(5) 0.134(3) Uani 1 1 d D U . . .
O9 O 0.6021(4) 0.7902(2) 0.6311(2) 0.0573(12) Uani 1 1 d . U . . .
O10 O 0.4644(10) 0.7326(5) 0.7662(5) 0.144(3) Uani 1 1 d . U . . .
O11 O 1.0093(5) 0.9098(2) 0.4849(3) 0.0706(15) Uani 1 1 d . . . . .
O12 O 1.1101(7) 0.9435(4) 0.3410(4) 0.106(2) Uani 1 1 d . . . . .
S1 S 0.67485(15) 0.67332(7) 0.23318(8) 0.0492(4) Uani 1 1 d . . . . .
S2 S 0.57480(14) 0.78197(6) 0.17038(7) 0.0459(3) Uani 1 1 d . . . . .
S3 S 0.38961(13) 0.81752(7) 0.27594(7) 0.0477(4) Uani 1 1 d . . . . .
S4 S 0.61396(14) 0.79652(7) 0.34212(7) 0.0490(4) Uani 1 1 d . . . . .
S5 S 0.45934(14) 0.64856(7) 0.33411(6) 0.0455(4) Uani 1 1 d . . . . .
S6 S 0.36161(15) 0.65785(7) 0.20481(7) 0.0486(4) Uani 1 1 d . . . . .
S7 S 0.71454(14) 0.68205(7) 0.44195(8) 0.0526(4) Uani 1 1 d . . . . .
S8 S 0.94476(15) 0.66717(9) 0.50132(9) 0.0578(4) Uani 1 1 d . . . . .
S9 S 0.76182(14) 0.71855(7) 0.61406(7) 0.0461(3) Uani 1 1 d . . . . .
S10 S 0.66887(16) 0.82019(8) 0.53769(9) 0.0587(4) Uani 1 1 d . . . . .
S11 S 0.98362(16) 0.82917(9) 0.56065(8) 0.0582(4) Uani 1 1 d . . . . .
S12 S 0.85814(17) 0.83281(9) 0.43621(8) 0.0625(5) 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
C1 O1 1.319(8) . ?
C1 S1 1.692(6) . ?
C1 S2 1.699(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.500(10) . ?
C2 O1 1.442(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(10) . ?
C4 C5 1.540(11) . ?
C4 C6 1.489(11) . ?
C4 O2 1.412(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 O2 1.392(12) . ?
C8 O3 1.311(7) . ?
C8 S3 1.711(6) . ?
C8 S4 1.695(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.501(9) . ?
C9 O3 1.452(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(10) . ?
C11 C12 1.517(11) . ?
C11 C13 1.539(11) . ?
C11 O4 1.423(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O4 1.367(10) . ?
C15 O5 1.330(7) . ?
C15 S5 1.687(6) . ?
C15 S6 1.698(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.512(10) . ?
C16 O5 1.467(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(9) . ?
C18 C19 1.515(11) . ?
C18 C20 1.525(10) . ?
C18 O6 1.445(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O6 1.404(9) . ?
C22 O7 1.308(8) . ?
C22 S7 1.692(7) . ?
C22 S8 1.705(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.512(11) . ?
C23 O7 1.450(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.484(15) . ?
C25 C26 1.528(13) . ?
C25 C27 1.490(15) . ?
C25 O8 1.402(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28S H28A 0.9800 . ?
C28S H28B 0.9800 . ?
C28S H28C 0.9800 . ?
C28S O8 1.35(2) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 O8 1.363(19) . ?
C29 O9 1.301(8) . ?
C29 S9 1.690(7) . ?
C29 S10 1.707(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(10) . ?
C30 O9 1.444(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.476(12) . ?
C32 C33 1.517(12) . ?
C32 C34 1.504(16) . ?
C32 O10 1.420(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 O10 1.245(14) . ?
C36 O11 1.318(8) . ?
C36 S11 1.714(8) . ?
C36 S12 1.682(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.478(12) . ?
C37 O11 1.505(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.533(14) . ?
C39 C40 1.552(14) . ?
C39 C41 1.512(14) . ?
C39 O12 1.393(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 O12 1.363(12) . ?
In1 S1 2.5714(17) . ?
In1 S2 2.6119(15) . ?
In1 S3 2.5860(16) . ?
In1 S4 2.5978(16) . ?
In1 S5 2.6336(15) . ?
In1 S6 2.5579(16) . ?
In2 S7 2.6342(17) . ?
In2 S8 2.5606(19) . ?
In2 S9 2.6211(16) . ?
In2 S10 2.5586(19) . ?
In2 S11 2.5762(19) . ?
In2 S12 2.6150(18) . ?

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 C1 S1 115.2(5) . . ?
O1 C1 S2 122.3(5) . . ?
S1 C1 S2 122.5(4) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
O1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
O1 C2 C3 107.6(6) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.0(6) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 C5 108.4(7) . . ?
C6 C4 C3 112.7(7) . . ?
C6 C4 C5 112.0(8) . . ?
O2 C4 C3 102.9(7) . . ?
O2 C4 C5 110.6(7) . . ?
O2 C4 C6 109.8(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
O3 C8 S3 115.8(5) . . ?
O3 C8 S4 122.8(5) . . ?
S4 C8 S3 121.4(3) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
O3 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
O3 C9 C10 108.2(6) . . ?
C9 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
C9 C10 C11 117.0(7) . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C10 C11 C13 111.1(6) . . ?
C12 C11 C10 110.7(8) . . ?
C12 C11 C13 110.5(7) . . ?
O4 C11 C10 102.5(6) . . ?
O4 C11 C12 111.4(7) . . ?
O4 C11 C13 110.3(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
O5 C15 S5 123.4(5) . . ?
O5 C15 S6 113.5(5) . . ?
S5 C15 S6 123.1(4) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
O5 C16 H16A 110.6 . . ?
O5 C16 H16B 110.6 . . ?
O5 C16 C17 105.8(6) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C16 C17 C18 113.7(6) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 C19 112.1(7) . . ?
C17 C18 C20 108.7(7) . . ?
C19 C18 C20 111.1(6) . . ?
O6 C18 C17 101.8(5) . . ?
O6 C18 C19 111.9(7) . . ?
O6 C18 C20 110.9(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
O7 C22 S7 122.4(6) . . ?
O7 C22 S8 115.6(6) . . ?
S7 C22 S8 122.0(4) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
O7 C23 H23A 110.3 . . ?
O7 C23 H23B 110.3 . . ?
O7 C23 C24 107.1(8) . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.3(10) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 C26 110.3(10) . . ?
C24 C25 C27 112.4(9) . . ?
C27 C25 C26 110.5(10) . . ?
O8 C25 C24 106.3(11) . . ?
O8 C25 C26 107.4(9) . . ?
O8 C25 C27 109.7(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H28A C28S H28B 109.5 . . ?
H28A C28S H28C 109.5 . . ?
H28B C28S H28C 109.5 . . ?
O8 C28S H28A 109.5 . . ?
O8 C28S H28B 109.5 . . ?
O8 C28S H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
O8 C28 H28D 109.5 . . ?
O8 C28 H28E 109.5 . . ?
O8 C28 H28F 109.5 . . ?
O9 C29 S9 124.8(5) . . ?
O9 C29 S10 113.6(5) . . ?
S9 C29 S10 121.5(4) . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
O9 C30 H30A 110.8 . . ?
O9 C30 H30B 110.8 . . ?
O9 C30 C31 104.8(6) . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 C30 115.7(8) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 C33 112.0(9) . . ?
C31 C32 C34 112.1(9) . . ?
C34 C32 C33 110.7(10) . . ?
O10 C32 C31 99.4(9) . . ?
O10 C32 C33 109.3(9) . . ?
O10 C32 C34 112.9(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O10 C35 H35A 109.5 . . ?
O10 C35 H35B 109.5 . . ?
O10 C35 H35C 109.5 . . ?
O11 C36 S11 114.5(6) . . ?
O11 C36 S12 123.3(6) . . ?
S12 C36 S11 122.1(4) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C38 C37 O11 109.4(8) . . ?
O11 C37 H37A 109.8 . . ?
O11 C37 H37B 109.8 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C37 C38 C39 114.8(8) . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 C40 107.9(10) . . ?
C41 C39 C38 111.7(9) . . ?
C41 C39 C40 114.3(10) . . ?
O12 C39 C38 102.4(9) . . ?
O12 C39 C40 109.4(9) . . ?
O12 C39 C41 110.4(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O12 C42 H42A 109.5 . . ?
O12 C42 H42B 109.5 . . ?
O12 C42 H42C 109.5 . . ?
S1 In1 S2 70.03(5) . . ?
S1 In1 S3 157.49(6) . . ?
S1 In1 S4 97.44(6) . . ?
S1 In1 S5 97.74(5) . . ?
S2 In1 S5 165.20(5) . . ?
S3 In1 S2 92.20(5) . . ?
S3 In1 S4 69.93(5) . . ?
S3 In1 S5 101.58(6) . . ?
S4 In1 S2 95.85(6) . . ?
S4 In1 S5 93.97(5) . . ?
S6 In1 S1 98.46(6) . . ?
S6 In1 S2 102.83(5) . . ?
S6 In1 S3 98.94(6) . . ?
S6 In1 S4 158.71(6) . . ?
S6 In1 S5 69.93(5) . . ?
S8 In2 S7 69.74(6) . . ?
S8 In2 S9 98.97(6) . . ?
S8 In2 S11 97.60(7) . . ?
S8 In2 S12 103.36(7) . . ?
S9 In2 S7 97.19(6) . . ?
S10 In2 S7 97.00(6) . . ?
S10 In2 S8 161.94(7) . . ?
S10 In2 S9 69.79(5) . . ?
S10 In2 S11 98.80(7) . . ?
S10 In2 S12 89.38(7) . . ?
S11 In2 S7 157.15(6) . . ?
S11 In2 S9 103.71(6) . . ?
S11 In2 S12 69.83(6) . . ?
S12 In2 S7 94.01(6) . . ?
S12 In2 S9 157.36(6) . . ?
C1 O1 C2 120.6(5) . . ?
C7 O2 C4 116.7(8) . . ?
C8 O3 C9 117.6(5) . . ?
C14 O4 C11 117.6(7) . . ?
C15 O5 C16 118.5(5) . . ?
C21 O6 C18 117.1(6) . . ?
C22 O7 C23 118.9(6) . . ?
C28S O8 C25 143.5(15) . . ?
C28 O8 C25 120.8(14) . . ?
C29 O9 C30 120.7(5) . . ?
C35 O10 C32 126.3(13) . . ?
C36 O11 C37 117.8(7) . . ?
C42 O12 C39 111.8(11) . . ?
C1 S1 In1 84.4(2) . . ?
C1 S2 In1 83.0(2) . . ?
C8 S3 In1 84.3(2) . . ?
C8 S4 In1 84.3(2) . . ?
C15 S5 In1 82.4(2) . . ?
C15 S6 In1 84.6(2) . . ?
C22 S7 In2 83.1(3) . . ?
C22 S8 In2 85.2(2) . . ?
C29 S9 In2 83.5(2) . . ?
C29 S10 In2 85.2(2) . . ?
C36 S11 In2 84.3(3) . . ?
C36 S12 In2 83.7(3) . . ?

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
C5 H5C S10 0.98 3.00 3.953(11) 163.6 4_675
C9 H9B S10 0.99 2.70 3.666(7) 164.7 .
C13 H13C O3 0.98 2.59 3.061(9) 109.4 .
C27 H27B S1 0.98 2.83 3.597(11) 136.2 .
C28 H28E O2 0.98 2.62 3.54(2) 157.0 2_645
C34 H34C S3 0.98 3.04 3.879(11) 144.6 4_676
C35 H35A S12 0.98 2.97 3.437(15) 110.6 4_576
C40 H40C S6 0.98 3.05 3.929(13) 150.5 2_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -174.4(8) . . . . ?
C2 C3 C4 C6 -49.8(11) . . . . ?
C2 C3 C4 O2 68.4(9) . . . . ?
C3 C2 O1 C1 -156.4(6) . . . . ?
C3 C4 O2 C7 178.9(9) . . . . ?
C5 C4 O2 C7 63.3(12) . . . . ?
C6 C4 O2 C7 -60.9(11) . . . . ?
C9 C10 C11 C12 177.6(7) . . . . ?
C9 C10 C11 C13 54.4(10) . . . . ?
C9 C10 C11 O4 -63.4(9) . . . . ?
C10 C9 O3 C8 177.3(6) . . . . ?
C10 C11 O4 C14 -177.5(8) . . . . ?
C12 C11 O4 C14 -59.0(11) . . . . ?
C13 C11 O4 C14 64.1(10) . . . . ?
C16 C17 C18 C19 -55.5(8) . . . . ?
C16 C17 C18 C20 -178.6(7) . . . . ?
C16 C17 C18 O6 64.3(8) . . . . ?
C17 C16 O5 C15 174.7(6) . . . . ?
C17 C18 O6 C21 -179.1(8) . . . . ?
C19 C18 O6 C21 -59.2(10) . . . . ?
C20 C18 O6 C21 65.5(10) . . . . ?
C23 C24 C25 C26 175.2(10) . . . . ?
C23 C24 C25 C27 51.5(15) . . . . ?
C23 C24 C25 O8 -68.7(12) . . . . ?
C24 C23 O7 C22 174.6(7) . . . . ?
C24 C25 O8 C28S 75(4) . . . . ?
C24 C25 O8 C28 -174.2(14) . . . . ?
C26 C25 O8 C28S -167(4) . . . . ?
C26 C25 O8 C28 -56.2(18) . . . . ?
C27 C25 O8 C28S -47(4) . . . . ?
C27 C25 O8 C28 63.9(17) . . . . ?
C30 C31 C32 C33 -178.5(9) . . . . ?
C30 C31 C32 C34 56.4(14) . . . . ?
C30 C31 C32 O10 -63.1(11) . . . . ?
C31 C30 O9 C29 156.0(7) . . . . ?
C31 C32 O10 C35 -164.8(15) . . . . ?
C33 C32 O10 C35 -47(2) . . . . ?
C34 C32 O10 C35 76.3(18) . . . . ?
C37 C38 C39 C40 175.3(10) . . . . ?
C37 C38 C39 C41 -58.2(14) . . . . ?
C37 C38 C39 O12 60.0(11) . . . . ?
C38 C37 O11 C36 -166.3(7) . . . . ?
C38 C39 O12 C42 177.1(10) . . . . ?
C40 C39 O12 C42 62.8(14) . . . . ?
C41 C39 O12 C42 -63.8(13) . . . . ?
O1 C1 S1 In1 -179.8(5) . . . . ?
O1 C1 S2 In1 179.8(6) . . . . ?
O1 C2 C3 C4 -170.0(7) . . . . ?
O3 C8 S3 In1 178.1(5) . . . . ?
O3 C8 S4 In1 -178.1(5) . . . . ?
O3 C9 C10 C11 -87.6(9) . . . . ?
O5 C15 S5 In1 -178.5(6) . . . . ?
O5 C15 S6 In1 178.4(5) . . . . ?
O5 C16 C17 C18 -170.3(6) . . . . ?
O7 C22 S7 In2 -178.2(6) . . . . ?
O7 C22 S8 In2 178.1(5) . . . . ?
O7 C23 C24 C25 174.2(9) . . . . ?
O9 C29 S9 In2 -177.3(6) . . . . ?
O9 C29 S10 In2 177.4(5) . . . . ?
O9 C30 C31 C32 -178.0(9) . . . . ?
O11 C36 S11 In2 174.8(6) . . . . ?
O11 C36 S12 In2 -174.6(7) . . . . ?
O11 C37 C38 C39 84.9(11) . . . . ?
S1 C1 O1 C2 -177.3(6) . . . . ?
S1 C1 S2 In1 -0.4(4) . . . . ?
S2 C1 O1 C2 2.5(9) . . . . ?
S2 C1 S1 In1 0.4(4) . . . . ?
S3 C8 O3 C9 178.5(5) . . . . ?
S3 C8 S4 In1 1.6(4) . . . . ?
S4 C8 O3 C9 -1.8(8) . . . . ?
S4 C8 S3 In1 -1.7(4) . . . . ?
S5 C15 O5 C16 3.1(9) . . . . ?
S5 C15 S6 In1 -2.3(4) . . . . ?
S6 C15 O5 C16 -177.5(5) . . . . ?
S6 C15 S5 In1 2.2(4) . . . . ?
S7 C22 O7 C23 -1.8(10) . . . . ?
S7 C22 S8 In2 -1.9(4) . . . . ?
S8 C22 O7 C23 178.2(6) . . . . ?
S8 C22 S7 In2 1.8(4) . . . . ?
S9 C29 O9 C30 1.8(10) . . . . ?
S9 C29 S10 In2 -1.6(4) . . . . ?
S10 C29 O9 C30 -177.2(6) . . . . ?
S10 C29 S9 In2 1.6(4) . . . . ?
S11 C36 O11 C37 -173.3(6) . . . . ?
S11 C36 S12 In2 2.5(5) . . . . ?
S12 C36 O11 C37 4.0(11) . . . . ?
S12 C36 S11 In2 -2.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
