# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kohthia193_et2o_mecn
_database_code_depnum_ccdc_archive 'CCDC 2216401'
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3ha
_chemical_formula_moiety         'C27 H17 S, C F3 O3 S'
_chemical_formula_sum            'C28 H17 F3 O3 S2'
_chemical_formula_weight         522.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S O F'
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'
F F 0.0171 0.0103 '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                   10.1260(7)
_cell_length_b                   29.3015(15)
_cell_length_c                   8.1823(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.755(8)
_cell_angle_gamma                90
_cell_volume                     2238.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.1190
_cell_measurement_theta_min      2.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.146
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  87.00   0.50    1.50    --    8.45  57.00 -60.00  222
  2  ω     12.00  39.00   0.50    1.50    --    8.45 -57.00-180.00   54
  3  ω    -11.00  29.00   0.50    1.50    --    8.45 -99.00 -60.00   80
  4  ω     10.00  38.00   0.50    1.50    --    8.45-119.00  -2.00   56
  5  ω    -12.00  13.00   0.50    1.50    --   -7.83 -99.00 120.00   50
  6  ω     35.00  60.00   0.50    1.50    --    8.45-157.00-158.00   50
  7  ω    -36.00  -7.00   0.50    1.50    --    8.45 -57.00-180.00   58
  8  ω    -65.00 -40.00   0.50    1.50    --   -7.83 119.00  82.00   50
  9  ω     38.00  90.00   0.50    1.50    --    8.45 179.00-120.00  104
 10  ω    -85.00 -60.00   0.50    1.50    --   -7.83 157.00-122.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0490314000
_diffrn_orient_matrix_UB_12      0.0184702000
_diffrn_orient_matrix_UB_13      -0.0263761000
_diffrn_orient_matrix_UB_21      0.0575491000
_diffrn_orient_matrix_UB_22      0.0153314000
_diffrn_orient_matrix_UB_23      0.0138041000
_diffrn_orient_matrix_UB_31      -0.0075640000
_diffrn_orient_matrix_UB_32      -0.0031015000
_diffrn_orient_matrix_UB_33      -0.0891521000
_diffrn_oxdiff_digest_frames     
;
01d3e4d4f3dae257d7876d674217bd2a900002662cd
;
_diffrn_oxdiff_digest_hkl        
;
0103c595880b0df1a26418d59295308903ca36
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3441
_reflns_number_total             4682
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.01
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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         0.875
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.070
_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)+(0.0573P)²+0.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H20), C24(H24), C11(H4), C20(H25), C6(H15), C14(H7), C3(H12), C27(H21),
 C12(H5), C4(H13), C17(H28), C13(H6), C25(H23), C18(H27), C5(H14), C19(H26),
 C26(H22)
;
_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
S18 S 0.31419(6) 0.58379(2) 0.37021(7) 0.02042(17) Uani 1 1 d . . . . .
S31 S 0.14996(7) 0.62190(2) 0.71599(9) 0.02711(19) Uani 1 1 d . . . . .
F29 F 0.1651(2) 0.69125(6) 0.5191(2) 0.0518(5) Uani 1 1 d . . . . .
F36 F -0.04162(19) 0.68200(6) 0.5321(2) 0.0511(5) Uani 1 1 d . . . . .
O34 O 0.07117(19) 0.61624(6) 0.8270(2) 0.0311(4) Uani 1 1 d . . . . .
F35 F 0.1329(2) 0.70992(5) 0.7569(2) 0.0530(5) Uani 1 1 d . . . . .
O33 O 0.3023(2) 0.62507(7) 0.8065(3) 0.0424(5) Uani 1 1 d . . . . .
O32 O 0.1028(2) 0.59417(6) 0.5588(3) 0.0439(5) Uani 1 1 d . . . . .
C2 C 0.5496(2) 0.58302(7) 0.6835(3) 0.0169(5) Uani 1 1 d . . . . .
C17 C 0.5666(2) 0.63073(7) 0.6697(3) 0.0171(5) Uani 1 1 d . . . . .
C3 C 0.6531(2) 0.55462(7) 0.8242(3) 0.0181(5) Uani 1 1 d . . . . .
C19 C 0.6657(2) 0.65697(7) 0.8250(3) 0.0179(5) Uani 1 1 d . . . . .
C10 C 0.3820(2) 0.51590(8) 0.6009(3) 0.0194(5) Uani 1 1 d . . . . .
C9 C 0.4735(3) 0.49168(7) 0.7502(3) 0.0197(5) Uani 1 1 d . . . . .
C16 C 0.4865(2) 0.65691(7) 0.5162(3) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.6135(2) 0.51034(7) 0.8584(3) 0.0191(5) Uani 1 1 d . . . . .
C20 C 0.6313(3) 0.66148(8) 0.9732(3) 0.0209(5) Uani 1 1 d . . . . .
H20 H 0.549226 0.647700 0.975295 0.025 Uiso 1 1 calc R . . . .
C24 C 0.7883(3) 0.67822(8) 0.8237(3) 0.0241(5) Uani 1 1 d . . . . .
H24 H 0.810488 0.676115 0.723764 0.029 Uiso 1 1 calc R . . . .
C1 C 0.4251(2) 0.56070(7) 0.5636(3) 0.0167(5) Uani 1 1 d . . . . .
C4 C 0.7958(3) 0.56837(8) 0.9170(3) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.826130 0.596193 0.889093 0.029 Uiso 1 1 calc R . . . .
C25 C 0.2488(3) 0.49690(8) 0.4928(3) 0.0258(6) Uani 1 1 d . . . . .
H25 H 0.188052 0.513228 0.395255 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5117(3) 0.70419(8) 0.5019(3) 0.0251(6) Uani 1 1 d . . . . .
H15 H 0.578088 0.719288 0.598894 0.030 Uiso 1 1 calc R . . . .
C11 C 0.3775(3) 0.63740(8) 0.3664(3) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.7136(3) 0.48418(8) 0.9934(3) 0.0251(6) Uani 1 1 d . . . . .
H7 H 0.687014 0.455511 1.018894 0.030 Uiso 1 1 calc R . . . .
C12 C 0.3067(3) 0.66170(8) 0.2092(3) 0.0268(6) Uani 1 1 d . . . . .
H12 H 0.238108 0.647495 0.111509 0.032 Uiso 1 1 calc R . . . .
C21 C 0.7200(3) 0.68666(8) 1.1179(3) 0.0267(6) Uani 1 1 d . . . . .
H21 H 0.696493 0.689970 1.216534 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8911(3) 0.54197(8) 1.0469(3) 0.0304(6) Uani 1 1 d . . . . .
H5 H 0.984284 0.552247 1.107616 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3401(3) 0.70667(9) 0.2019(3) 0.0308(6) Uani 1 1 d . . . . .
H13 H 0.295149 0.723117 0.097776 0.037 Uiso 1 1 calc R . . . .
C28 C 0.4276(3) 0.44853(8) 0.7845(3) 0.0233(5) Uani 1 1 d . . . . .
H28 H 0.486192 0.431866 0.882432 0.028 Uiso 1 1 calc R . . . .
C6 C 0.8494(3) 0.49972(9) 1.0887(3) 0.0297(6) Uani 1 1 d . . . . .
H6 H 0.913003 0.482255 1.180308 0.036 Uiso 1 1 calc R . . . .
C23 C 0.8767(3) 0.70232(8) 0.9692(3) 0.0292(6) Uani 1 1 d . . . . .
H23 H 0.959745 0.715651 0.968232 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2979(3) 0.43077(8) 0.6758(3) 0.0287(6) Uani 1 1 d . . . . .
H27 H 0.270160 0.402227 0.700834 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4412(3) 0.72795(8) 0.3497(3) 0.0308(6) Uani 1 1 d . . . . .
H14 H 0.460860 0.758795 0.344416 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2073(3) 0.45484(8) 0.5287(3) 0.0304(6) Uani 1 1 d . . . . .
H26 H 0.119580 0.442548 0.455594 0.036 Uiso 1 1 calc R . . . .
C22 C 0.8432(3) 0.70685(8) 1.1162(3) 0.0299(6) Uani 1 1 d . . . . .
H22 H 0.902907 0.723378 1.213838 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1005(3) 0.67887(9) 0.6271(4) 0.0341(6) 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
S18 C1 1.687(2) . ?
S18 C11 1.702(2) . ?
S31 O34 1.4315(17) . ?
S31 O33 1.433(2) . ?
S31 O32 1.4376(19) . ?
S31 C30 1.812(3) . ?
F29 C30 1.337(3) . ?
F36 C30 1.348(3) . ?
F35 C30 1.339(3) . ?
C2 C17 1.418(3) . ?
C2 C3 1.478(3) . ?
C2 C1 1.422(3) . ?
C17 C19 1.492(3) . ?
C17 C16 1.427(3) . ?
C3 C8 1.418(3) . ?
C3 C4 1.406(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.393(3) . ?
C10 C9 1.407(3) . ?
C10 C1 1.453(3) . ?
C10 C25 1.410(3) . ?
C9 C8 1.456(3) . ?
C9 C28 1.412(3) . ?
C16 C15 1.422(3) . ?
C16 C11 1.414(3) . ?
C8 C7 1.404(3) . ?
C20 C21 1.390(3) . ?
C24 C23 1.376(3) . ?
C4 C5 1.366(3) . ?
C25 C26 1.370(3) . ?
C15 C14 1.363(3) . ?
C11 C12 1.400(3) . ?
C7 C6 1.370(4) . ?
C12 C13 1.367(3) . ?
C21 C22 1.386(4) . ?
C5 C6 1.393(4) . ?
C13 C14 1.394(4) . ?
C28 C27 1.372(4) . ?
C23 C22 1.377(4) . ?
C27 C26 1.390(4) . ?

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
C1 S18 C11 105.59(11) . . ?
O34 S31 O33 115.63(12) . . ?
O34 S31 O32 115.34(11) . . ?
O34 S31 C30 103.04(11) . . ?
O33 S31 O32 114.69(12) . . ?
O33 S31 C30 102.89(13) . . ?
O32 S31 C30 102.54(13) . . ?
C17 C2 C3 123.1(2) . . ?
C17 C2 C1 120.1(2) . . ?
C1 C2 C3 116.81(19) . . ?
C2 C17 C19 120.2(2) . . ?
C2 C17 C16 123.7(2) . . ?
C16 C17 C19 116.03(18) . . ?
C8 C3 C2 119.9(2) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 C8 117.8(2) . . ?
C20 C19 C17 118.6(2) . . ?
C20 C19 C24 119.3(2) . . ?
C24 C19 C17 122.1(2) . . ?
C9 C10 C1 119.2(2) . . ?
C9 C10 C25 119.6(2) . . ?
C25 C10 C1 121.1(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 C28 117.9(2) . . ?
C28 C9 C8 122.2(2) . . ?
C15 C16 C17 122.5(2) . . ?
C11 C16 C17 122.2(2) . . ?
C11 C16 C15 115.3(2) . . ?
C3 C8 C9 120.5(2) . . ?
C7 C8 C3 118.8(2) . . ?
C7 C8 C9 120.7(2) . . ?
C21 C20 C19 119.8(2) . . ?
C23 C24 C19 120.4(2) . . ?
C2 C1 S18 123.59(17) . . ?
C2 C1 C10 121.9(2) . . ?
C10 C1 S18 114.49(17) . . ?
C5 C4 C3 121.8(2) . . ?
C26 C25 C10 121.3(2) . . ?
C14 C15 C16 121.7(2) . . ?
C16 C11 S18 122.01(18) . . ?
C12 C11 S18 115.07(18) . . ?
C12 C11 C16 122.8(2) . . ?
C6 C7 C8 121.8(2) . . ?
C13 C12 C11 118.9(2) . . ?
C22 C21 C20 120.4(2) . . ?
C4 C5 C6 120.3(2) . . ?
C12 C13 C14 120.3(2) . . ?
C27 C28 C9 121.1(2) . . ?
C7 C6 C5 119.2(2) . . ?
C24 C23 C22 120.5(2) . . ?
C28 C27 C26 121.0(2) . . ?
C15 C14 C13 120.9(2) . . ?
C25 C26 C27 119.1(2) . . ?
C23 C22 C21 119.7(2) . . ?
F29 C30 S31 112.64(18) . . ?
F29 C30 F36 106.6(2) . . ?
F29 C30 F35 107.9(2) . . ?
F36 C30 S31 111.23(19) . . ?
F35 C30 S31 111.28(19) . . ?
F35 C30 F36 106.9(2) . . ?

_olex2_exptl_crystal_mounting_method loop
_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 10.328
_oxdiff_exptl_absorpt_empirical_full_min 0.346
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/Et2O'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_kohthia187_fr2and3_chcl3_pent_20201222
_database_code_depnum_ccdc_archive 'CCDC 2216402'
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3ha-OH
_chemical_formula_moiety         '4(C27 H18 O S)'
_chemical_formula_sum            'C108 H72 O4 S4'
_chemical_formula_weight         1561.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S O Cl'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4701(3)
_cell_length_b                   13.9402(3)
_cell_length_c                   22.0459(5)
_cell_angle_alpha                86.3365(19)
_cell_angle_beta                 81.0292(18)
_cell_angle_gamma                87.2974(17)
_cell_volume                     3775.07(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13703
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.9960
_cell_measurement_theta_min      1.7230
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_min         1.654
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  24.00   0.50   20.00    --   -7.83 -57.00   0.00  130
  2  ω    -12.00  37.00   0.50   20.00    --   -7.83 -99.00 -60.00   98
  3  ω     37.00  62.00   0.50   20.00    --    8.45-161.00 -46.00   50
  4  ω     13.00  38.00   0.50   20.00    --    8.45-117.00 103.00   50
  5  ω    -78.00 -47.00   0.50   20.00    --   -7.83 -57.00   0.00   62
  6  ω    -15.00  10.00   0.50   20.00    --    8.45 -99.00-120.00   50
  7  ω    -32.00  -6.00   0.50   20.00    --   -7.83  57.00  90.00   52
  8  ω     42.00  69.00   0.50   20.00    --   -7.83  57.00  90.00   54
  9  ω      5.00  71.00   0.50   20.00    --   -7.83  57.00   0.00  132
 10  ω     46.00  91.00   0.50   20.00    --    8.45 179.00 -60.00   90
 11  ω     39.00  92.00   0.50   20.00    --    8.45 179.00 -90.00  106
 12  ω    -41.00 -15.00   0.50   20.00    --   -7.83  57.00   0.00   52
 13  ω    -41.00  71.00   0.50   20.00    --   -7.83  57.00 -60.00  224
 14  ω    -64.00 -39.00   0.50   20.00    --   -7.83 117.00-168.00   50
 15  ω    -89.00 -48.00   0.50   20.00    --   -7.83 161.00 -17.00   82
 16  ω    -89.00 -64.00   0.50   20.00    --   -7.83-179.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122811000
_diffrn_orient_matrix_UB_12      0.0247937000
_diffrn_orient_matrix_UB_13      -0.0273299000
_diffrn_orient_matrix_UB_21      -0.0221671000
_diffrn_orient_matrix_UB_22      0.0395154000
_diffrn_orient_matrix_UB_23      0.0171894000
_diffrn_orient_matrix_UB_31      0.0517539000
_diffrn_orient_matrix_UB_32      0.0206655000
_diffrn_orient_matrix_UB_33      -0.0046955000
_diffrn_oxdiff_digest_frames     
;
010627aa8c08ad6a5fecc1d5d61059386d00025fd7e
;
_diffrn_oxdiff_digest_hkl        
;
01308ae3a770ec85bddab2bdf071e00bb33fef
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10400
_reflns_number_total             15650
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.01
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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         0.304
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         15650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+0.9446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C24(H24), C7(H7), C36(H36), C19(H19), C111(H111), C11(H11),
 C34(H34), C35(H35), C112(H112), C5(H5), C45(H45), C6(H6), C4(H4), C33(H33),
 C13(H13), C70(H70), C14(H14), C43(H43), C40(H40), C17(H17), C18(H18), C42(H42),
  C94(H94), C12(H12), C62(H62), C113(H113), C53(H53), C28(H28), C115(H115),
 C27(H27), C47(H47), C41(H41), C73(H73), C57(H57), C48(H48), C46(H46), C65(H65),
  C84(H84), C25(H25), C54(H54), C78(H78), C55(H55), C106(H106), C72(H72),
 C71(H71), C64(H64), C56(H56), C26(H26), C63(H63), C103(H103), C82(H82),
 C93(H93), C114(H114), C98(H98), C87(H87), C91(H91), C105(H105), C85(H85),
 C92(H92), C81(H81), C80(H80), C101(H101), C104(H104), C86(H86), C99(H99),
 C100(H100), C79(H79)
;
_atom_sites_solution_hydrogens   mixed
_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
S22 S 0.57791(4) -0.01400(4) 0.24438(2) 0.02085(14) Uani 1 1 d . . . . .
S51 S 0.65881(4) 0.25487(4) 0.23916(3) 0.02174(14) Uani 1 1 d . . . . .
S76 S -0.04711(4) 0.48073(4) 0.27852(3) 0.02475(14) Uani 1 1 d . . . . .
S109 S 0.80512(5) 0.77153(4) 0.24293(3) 0.02976(16) Uani 1 1 d . . . . .
O58 O 0.80662(13) 0.02089(11) 0.13248(7) 0.0241(4) Uani 1 1 d . . . . .
O29 O 0.42705(13) 0.21334(11) 0.35623(8) 0.0249(4) Uani 1 1 d . . . . .
O116 O 0.72535(13) 0.52930(10) 0.37448(7) 0.0251(4) Uani 1 1 d . . . . .
O83 O 0.05001(14) 0.72107(11) 0.14950(8) 0.0281(4) Uani 1 1 d . . . . .
C9 C 0.39948(16) 0.11091(15) 0.27463(9) 0.0175(5) Uani 1 1 d . . . . .
C10 C 0.46013(16) 0.05465(15) 0.23229(10) 0.0180(5) Uani 1 1 d . . . . .
C8 C 0.30595(16) 0.16704(15) 0.25631(10) 0.0179(5) Uani 1 1 d . . . . .
C30 C 0.81384(16) 0.20900(15) 0.30871(10) 0.0200(5) Uani 1 1 d . . . . .
C38 C 0.83824(16) 0.13064(15) 0.20993(10) 0.0188(5) Uani 1 1 d . . . . .
C23 C 0.32301(16) 0.07157(15) 0.38433(9) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.43001(16) 0.04260(15) 0.17233(10) 0.0197(5) Uani 1 1 d . . . . .
C60 C 0.10587(16) 0.61629(15) 0.23275(10) 0.0210(5) Uani 1 1 d . . . . .
C20 C 0.52274(16) 0.06293(15) 0.35775(10) 0.0183(5) Uani 1 1 d . . . . .
C16 C 0.69555(16) -0.02411(15) 0.33566(10) 0.0202(5) Uani 1 1 d . . . . .
H16 H 0.747773 -0.056235 0.307069 0.024 Uiso 1 1 calc R . . . .
C3 C 0.27476(16) 0.15681(15) 0.19812(10) 0.0192(5) Uani 1 1 d . . . . .
C32 C 0.96574(16) 0.09023(16) 0.28562(10) 0.0217(5) Uani 1 1 d . . . . .
C44 C 0.63944(16) 0.22890(15) 0.16534(10) 0.0202(5) Uani 1 1 d . . . . .
C96 C 0.66120(16) 0.62998(15) 0.29155(10) 0.0197(5) Uani 1 1 d . . . . .
C108 C 0.69872(16) 0.62718(15) 0.35513(10) 0.0194(5) Uani 1 1 d . . . . .
C15 C 0.59847(16) 0.01284(15) 0.31789(10) 0.0181(5) Uani 1 1 d . . . . .
C37 C 0.93328(16) 0.07649(15) 0.22828(10) 0.0199(5) Uani 1 1 d . . . . .
C39 C 0.77966(16) 0.19076(15) 0.25049(10) 0.0184(5) Uani 1 1 d . . . . .
C24 C 0.29980(16) -0.02257(16) 0.37654(10) 0.0217(5) Uani 1 1 d . . . . .
H24 H 0.341041 -0.056372 0.344138 0.026 Uiso 1 1 calc R . . . .
C69 C -0.08592(17) 0.50834(15) 0.20664(10) 0.0222(5) Uani 1 1 d . . . . .
C110 C 0.60573(16) 0.66492(15) 0.40237(10) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.24217(16) 0.23136(15) 0.29570(10) 0.0217(5) Uani 1 1 d . . . . .
H7 H 0.261481 0.240050 0.334948 0.026 Uiso 1 1 calc R . . . .
C49 C 0.71191(16) 0.17255(15) 0.12723(10) 0.0204(5) Uani 1 1 d . . . . .
C97 C 0.70128(17) 0.69071(16) 0.24293(10) 0.0223(5) Uani 1 1 d . . . . .
C66 C 0.23490(17) 0.66869(16) 0.29900(11) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.33587(17) 0.09101(16) 0.15632(10) 0.0211(5) Uani 1 1 d . . . . .
C52 C 0.91063(16) 0.16189(16) 0.09870(10) 0.0216(5) Uani 1 1 d . . . . .
C59 C 0.06055(16) 0.55701(15) 0.28100(11) 0.0217(5) Uani 1 1 d . . . . .
C36 C 0.99634(17) 0.01101(16) 0.18957(10) 0.0231(5) Uani 1 1 d . . . . .
H36 H 0.975245 -0.000166 0.151114 0.028 Uiso 1 1 calc R . . . .
C75 C 0.07204(17) 0.62196(15) 0.16841(11) 0.0231(5) Uani 1 1 d . . . . .
C107 C 0.79707(17) 0.68571(15) 0.35974(10) 0.0220(5) Uani 1 1 d . . . . .
C19 C 0.54478(17) 0.07111(16) 0.41747(10) 0.0235(5) Uani 1 1 d . . . . .
H19 H 0.493403 0.104316 0.445945 0.028 Uiso 1 1 calc R . . . .
C21 C 0.41996(16) 0.11520(15) 0.34142(10) 0.0174(5) Uani 1 1 d . . . . .
C95 C 0.57355(17) 0.56768(16) 0.28411(11) 0.0239(5) Uani 1 1 d . . . . .
C111 C 0.55865(16) 0.75472(15) 0.39064(10) 0.0206(5) Uani 1 1 d . . . . .
H111 H 0.581946 0.789589 0.352801 0.025 Uiso 1 1 calc R . . . .
C11 C 0.49053(17) -0.01896(16) 0.13028(10) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.555594 -0.050080 0.140062 0.028 Uiso 1 1 calc R . . . .
C34 C 1.11891(18) -0.02267(16) 0.26249(11) 0.0269(5) Uani 1 1 d . . . . .
H34 H 1.181684 -0.055815 0.273934 0.032 Uiso 1 1 calc R . . . .
C35 C 1.08686(17) -0.03664(16) 0.20597(11) 0.0264(5) Uani 1 1 d . . . . .
H35 H 1.128077 -0.079475 0.178713 0.032 Uiso 1 1 calc R . . . .
C68 C 0.10020(18) 0.54836(16) 0.33941(11) 0.0255(5) Uani 1 1 d . . . . .
C31 C 0.90603(17) 0.15936(16) 0.32601(10) 0.0214(5) Uani 1 1 d . . . . .
C112 C 0.47832(17) 0.79442(17) 0.43308(11) 0.0258(5) Uani 1 1 d . . . . .
H112 H 0.447527 0.856520 0.424570 0.031 Uiso 1 1 calc R . . . .
C74 C -0.02843(17) 0.56738(16) 0.16124(11) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.12342(18) 0.27104(16) 0.22129(11) 0.0268(5) Uani 1 1 d . . . . .
H5 H 0.061905 0.305997 0.209611 0.032 Uiso 1 1 calc R . . . .
C77 C 0.16482(17) 0.58217(16) 0.12183(10) 0.0240(5) Uani 1 1 d . . . . .
C50 C 0.81494(16) 0.12104(15) 0.14435(10) 0.0204(5) Uani 1 1 d . . . . .
C45 C 0.54553(18) 0.26971(16) 0.14577(11) 0.0258(5) Uani 1 1 d . . . . .
H45 H 0.496534 0.308084 0.172441 0.031 Uiso 1 1 calc R . . . .
C6 C 0.15348(17) 0.28128(16) 0.27867(11) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.111970 0.323381 0.306311 0.029 Uiso 1 1 calc R . . . .
C4 C 0.18352(17) 0.21004(17) 0.18196(11) 0.0262(5) Uani 1 1 d . . . . .
H4 H 0.163250 0.203370 0.142697 0.031 Uiso 1 1 calc R . . . .
C33 C 1.05901(17) 0.03923(16) 0.30122(11) 0.0252(5) Uani 1 1 d . . . . .
H33 H 1.080788 0.048210 0.339820 0.030 Uiso 1 1 calc R . . . .
C13 C 0.36213(19) 0.01045(18) 0.06050(10) 0.0302(6) Uani 1 1 d . . . . .
H13 H 0.338236 -0.001506 0.022915 0.036 Uiso 1 1 calc R . . . .
C70 C -0.17919(17) 0.46435(16) 0.19634(12) 0.0277(6) Uani 1 1 d . . . . .
H70 H -0.218888 0.425584 0.228344 0.033 Uiso 1 1 calc R . . . .
C102 C 0.84717(17) 0.74826(16) 0.31420(11) 0.0253(5) Uani 1 1 d . . . . .
C14 C 0.30315(18) 0.07206(17) 0.09985(10) 0.0279(6) Uani 1 1 d . . . . .
H14 H 0.238678 0.102855 0.088982 0.034 Uiso 1 1 calc R . . . .
C43 C 0.93914(18) 0.18079(17) 0.38184(11) 0.0285(6) Uani 1 1 d . . . . .
H43 H 1.001048 0.147490 0.394257 0.034 Uiso 1 1 calc R . . . .
C40 C 0.75875(17) 0.27874(16) 0.34736(10) 0.0236(5) Uani 1 1 d . . . . .
H40 H 0.696556 0.312798 0.335846 0.028 Uiso 1 1 calc R . . . .
C17 C 0.71582(18) -0.01413(16) 0.39450(10) 0.0250(5) Uani 1 1 d . . . . .
H17 H 0.782112 -0.038955 0.406488 0.030 Uiso 1 1 calc R . . . .
C18 C 0.63901(17) 0.03234(17) 0.43627(11) 0.0268(5) Uani 1 1 d . . . . .
H18 H 0.651150 0.037431 0.477411 0.032 Uiso 1 1 calc R . . . .
C88 C 0.65911(19) 0.69641(17) 0.18483(11) 0.0282(6) Uani 1 1 d . . . . .
C42 C 0.88409(19) 0.24859(18) 0.41866(11) 0.0307(6) Uani 1 1 d . . . . .
H42 H 0.907925 0.261659 0.456076 0.037 Uiso 1 1 calc R . . . .
C94 C 0.52513(17) 0.50417(16) 0.33219(12) 0.0282(6) Uani 1 1 d . . . . .
H94 H 0.551926 0.500424 0.370346 0.034 Uiso 1 1 calc R . . . .
C12 C 0.45701(18) -0.03469(17) 0.07545(10) 0.0281(6) Uani 1 1 d . . . . .
H12 H 0.498741 -0.076498 0.047692 0.034 Uiso 1 1 calc R . . . .
C61 C 0.19611(17) 0.67447(16) 0.24190(11) 0.0242(5) Uani 1 1 d . . . . .
C67 C 0.18578(18) 0.60468(17) 0.34900(11) 0.0284(6) Uani 1 1 d . . . . .
C62 C 0.24945(17) 0.73589(16) 0.19435(11) 0.0279(6) Uani 1 1 d . . . . .
H62 H 0.224594 0.741369 0.155627 0.033 Uiso 1 1 calc R . . . .
C113 C 0.44281(19) 0.74399(18) 0.48779(11) 0.0317(6) Uani 1 1 d . . . . .
H113 H 0.386330 0.770423 0.516659 0.038 Uiso 1 1 calc R . . . .
C53 C 0.93986(17) 0.25488(16) 0.10573(10) 0.0244(5) Uani 1 1 d . . . . .
H53 H 0.901944 0.289920 0.138556 0.029 Uiso 1 1 calc R . . . .
C28 C 0.26221(17) 0.12045(18) 0.43160(10) 0.0279(5) Uani 1 1 d . . . . .
H28 H 0.278506 0.184492 0.438216 0.033 Uiso 1 1 calc R . . . .
C115 C 0.57188(19) 0.61557(17) 0.45838(11) 0.0302(6) Uani 1 1 d . . . . .
H115 H 0.605049 0.554858 0.467873 0.036 Uiso 1 1 calc R . . . .
C27 C 0.17715(18) 0.0751(2) 0.46930(11) 0.0334(6) Uani 1 1 d . . . . .
H27 H 0.133841 0.109499 0.500732 0.040 Uiso 1 1 calc R . . . .
C47 C 0.59598(19) 0.19959(18) 0.04875(11) 0.0312(6) Uani 1 1 d . . . . .
H47 H 0.581989 0.189923 0.008486 0.037 Uiso 1 1 calc R . . . .
C90 C 0.53210(18) 0.57064(17) 0.22780(11) 0.0291(6) Uani 1 1 d . . . . .
C41 C 0.79366(18) 0.29794(17) 0.40112(10) 0.0273(6) Uani 1 1 d . . . . .
H41 H 0.755823 0.345151 0.426427 0.033 Uiso 1 1 calc R . . . .
C73 C -0.06551(19) 0.57871(17) 0.10478(12) 0.0318(6) Uani 1 1 d . . . . .
H73 H -0.027075 0.618477 0.072852 0.038 Uiso 1 1 calc R . . . .
C57 C 0.96468(19) 0.11225(18) 0.04988(11) 0.0333(6) Uani 1 1 d . . . . .
H57 H 0.944755 0.049045 0.043759 0.040 Uiso 1 1 calc R . . . .
C48 C 0.68814(18) 0.15913(17) 0.06847(11) 0.0275(5) Uani 1 1 d . . . . .
H48 H 0.736926 0.121072 0.041480 0.033 Uiso 1 1 calc R . . . .
C46 C 0.52360(19) 0.25452(17) 0.08783(11) 0.0306(6) Uani 1 1 d . . . . .
H46 H 0.459108 0.281612 0.074744 0.037 Uiso 1 1 calc R . . . .
C65 C 0.32361(19) 0.72441(18) 0.30583(13) 0.0347(6) Uani 1 1 d . . . . .
H65 H 0.348890 0.721485 0.344407 0.042 Uiso 1 1 calc R . . . .
C84 C 0.0560(2) 0.48259(18) 0.38737(11) 0.0329(6) Uani 1 1 d . . . . .
H84 H -0.001858 0.443939 0.381495 0.039 Uiso 1 1 calc R . . . .
C25 C 0.21645(17) -0.06837(19) 0.41580(11) 0.0300(6) Uani 1 1 d . . . . .
H25 H 0.202351 -0.133545 0.410799 0.036 Uiso 1 1 calc R . . . .
C89 C 0.57594(19) 0.63557(18) 0.17731(11) 0.0321(6) Uani 1 1 d . . . . .
C54 C 1.02334(18) 0.29759(18) 0.06575(11) 0.0314(6) Uani 1 1 d . . . . .
H54 H 1.042542 0.361304 0.071128 0.038 Uiso 1 1 calc R . . . .
C78 C 0.21074(18) 0.49208(18) 0.13563(12) 0.0316(6) Uani 1 1 d . . . . .
H78 H 0.187402 0.459541 0.174287 0.038 Uiso 1 1 calc R . . . .
C55 C 1.07839(19) 0.24660(19) 0.01799(12) 0.0365(7) Uani 1 1 d . . . . .
H55 H 1.136875 0.274644 -0.009095 0.044 Uiso 1 1 calc R . . . .
C106 C 0.83909(19) 0.67646(18) 0.41506(12) 0.0337(6) Uani 1 1 d . . . . .
H106 H 0.806161 0.634220 0.447434 0.040 Uiso 1 1 calc R . . . .
C72 C -0.15628(19) 0.53404(18) 0.09373(13) 0.0360(6) Uani 1 1 d . . . . .
H72 H -0.179148 0.542467 0.054532 0.043 Uiso 1 1 calc R . . . .
C71 C -0.21384(19) 0.47694(17) 0.13996(13) 0.0332(6) Uani 1 1 d . . . . .
H71 H -0.276989 0.446543 0.132866 0.040 Uiso 1 1 calc R . . . .
C64 C 0.37377(19) 0.78194(18) 0.25898(13) 0.0380(7) Uani 1 1 d . . . . .
H64 H 0.433979 0.817879 0.264608 0.046 Uiso 1 1 calc R . . . .
C56 C 1.0486(2) 0.1556(2) 0.00974(12) 0.0420(7) Uani 1 1 d . . . . .
H56 H 1.085564 0.121547 -0.023797 0.050 Uiso 1 1 calc R . . . .
C26 C 0.15485(18) -0.0188(2) 0.46171(11) 0.0352(6) Uani 1 1 d . . . . .
H26 H 0.097135 -0.049172 0.488101 0.042 Uiso 1 1 calc R . . . .
C63 C 0.33615(19) 0.78777(17) 0.20268(13) 0.0346(6) Uani 1 1 d . . . . .
H63 H 0.370815 0.828023 0.169722 0.042 Uiso 1 1 calc R . . . .
C103 C 0.93617(19) 0.79979(18) 0.32311(14) 0.0369(6) Uani 1 1 d . . . . .
H103 H 0.969534 0.842353 0.291061 0.044 Uiso 1 1 calc R . . . .
C82 C 0.1995(2) 0.62906(19) 0.06511(12) 0.0377(6) Uani 1 1 d . . . . .
H82 H 0.168455 0.690337 0.054862 0.045 Uiso 1 1 calc R . . . .
C93 C 0.44124(19) 0.44807(18) 0.32567(14) 0.0380(7) Uani 1 1 d . . . . .
H93 H 0.410296 0.406662 0.359070 0.046 Uiso 1 1 calc R . . . .
C114 C 0.4899(2) 0.65478(18) 0.50034(12) 0.0372(6) Uani 1 1 d . . . . .
H114 H 0.465884 0.619993 0.538110 0.045 Uiso 1 1 calc R . . . .
C98 C 0.6998(2) 0.76160(19) 0.13587(11) 0.0393(7) Uani 1 1 d . . . . .
H98 H 0.756058 0.802790 0.140691 0.047 Uiso 1 1 calc R . . . .
C87 C 0.2226(2) 0.5952(2) 0.40658(13) 0.0418(7) Uani 1 1 d . . . . .
H87 H 0.279366 0.634068 0.413875 0.050 Uiso 1 1 calc R . . . .
C91 C 0.4458(2) 0.5113(2) 0.22242(14) 0.0450(7) Uani 1 1 d . . . . .
H91 H 0.418098 0.512989 0.184562 0.054 Uiso 1 1 calc R . . . .
C105 C 0.9273(2) 0.72723(19) 0.42379(14) 0.0440(7) Uani 1 1 d . . . . .
H105 H 0.954905 0.719367 0.461684 0.053 Uiso 1 1 calc R . . . .
C85 C 0.0957(2) 0.4739(2) 0.44232(12) 0.0425(7) Uani 1 1 d . . . . .
H85 H 0.066480 0.428364 0.473753 0.051 Uiso 1 1 calc R . . . .
C92 C 0.4011(2) 0.4516(2) 0.27006(15) 0.0461(8) Uani 1 1 d . . . . .
H92 H 0.342848 0.412589 0.265356 0.055 Uiso 1 1 calc R . . . .
C81 C 0.2797(2) 0.5862(2) 0.02349(13) 0.0505(8) Uani 1 1 d . . . . .
H81 H 0.303528 0.618553 -0.015172 0.061 Uiso 1 1 calc R . . . .
C80 C 0.3252(2) 0.4967(2) 0.03785(15) 0.0523(9) Uani 1 1 d . . . . .
H80 H 0.380488 0.467945 0.009314 0.063 Uiso 1 1 calc R . . . .
C101 C 0.5375(2) 0.6417(2) 0.12012(13) 0.0485(8) Uani 1 1 d . . . . .
H101 H 0.481788 0.600825 0.113939 0.058 Uiso 1 1 calc R . . . .
C104 C 0.9753(2) 0.78938(19) 0.37736(15) 0.0441(7) Uani 1 1 d . . . . .
H104 H 1.035644 0.824865 0.383327 0.053 Uiso 1 1 calc R . . . .
C86 C 0.1782(2) 0.5314(2) 0.45182(13) 0.0471(7) Uani 1 1 d . . . . .
H86 H 0.204142 0.526319 0.490242 0.056 Uiso 1 1 calc R . . . .
C99 C 0.6588(3) 0.7661(2) 0.08132(13) 0.0533(9) Uani 1 1 d . . . . .
H99 H 0.685555 0.811193 0.048995 0.064 Uiso 1 1 calc R . . . .
C100 C 0.5789(3) 0.7050(3) 0.07365(14) 0.0583(10) Uani 1 1 d . . . . .
H100 H 0.552184 0.707136 0.035490 0.070 Uiso 1 1 calc R . . . .
C79 C 0.2898(2) 0.4494(2) 0.09389(14) 0.0462(8) Uani 1 1 d . . . . .
H79 H 0.319803 0.387496 0.103673 0.055 Uiso 1 1 calc R . . . .
H1 H 0.752(2) 0.0018(19) 0.1547(12) 0.038(8) Uiso 1 1 d . . . . .
H2 H 0.784(2) 0.5117(18) 0.3536(12) 0.037(8) Uiso 1 1 d . . . . .
H3 H 0.481(2) 0.240(2) 0.3349(14) 0.064(11) Uiso 1 1 d . . . . .
H0AA H -0.008(2) 0.741(2) 0.1708(14) 0.063(10) Uiso 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
S22 C10 1.761(2) . ?
S22 C15 1.746(2) . ?
S51 C44 1.745(2) . ?
S51 C39 1.759(2) . ?
S76 C69 1.743(2) . ?
S76 C59 1.761(2) . ?
S109 C97 1.756(2) . ?
S109 C102 1.739(3) . ?
O58 C50 1.448(3) . ?
O29 C21 1.437(2) . ?
O116 C108 1.443(3) . ?
O83 C75 1.444(3) . ?
C9 C10 1.370(3) . ?
C9 C8 1.468(3) . ?
C9 C21 1.539(3) . ?
C10 C1 1.451(3) . ?
C8 C3 1.415(3) . ?
C8 C7 1.417(3) . ?
C30 C39 1.455(3) . ?
C30 C31 1.405(3) . ?
C30 C40 1.415(3) . ?
C38 C37 1.471(3) . ?
C38 C39 1.367(3) . ?
C38 C50 1.534(3) . ?
C23 C24 1.384(3) . ?
C23 C21 1.538(3) . ?
C23 C28 1.386(3) . ?
C1 C2 1.408(3) . ?
C1 C11 1.410(3) . ?
C60 C59 1.370(3) . ?
C60 C75 1.538(3) . ?
C60 C61 1.464(3) . ?
C20 C15 1.382(3) . ?
C20 C19 1.399(3) . ?
C20 C21 1.525(3) . ?
C16 C15 1.396(3) . ?
C16 C17 1.377(3) . ?
C3 C2 1.447(3) . ?
C3 C4 1.409(3) . ?
C32 C37 1.413(3) . ?
C32 C31 1.453(3) . ?
C32 C33 1.411(3) . ?
C44 C49 1.386(3) . ?
C44 C45 1.395(3) . ?
C96 C108 1.543(3) . ?
C96 C97 1.368(3) . ?
C96 C95 1.463(3) . ?
C108 C110 1.530(3) . ?
C108 C107 1.525(3) . ?
C37 C36 1.415(3) . ?
C24 C25 1.396(3) . ?
C69 C74 1.386(3) . ?
C69 C70 1.396(3) . ?
C110 C111 1.384(3) . ?
C110 C115 1.390(3) . ?
C7 C6 1.368(3) . ?
C49 C50 1.529(3) . ?
C49 C48 1.399(3) . ?
C97 C88 1.455(3) . ?
C66 C61 1.414(3) . ?
C66 C67 1.450(3) . ?
C66 C65 1.413(3) . ?
C2 C14 1.413(3) . ?
C52 C50 1.542(3) . ?
C52 C53 1.388(3) . ?
C52 C57 1.384(3) . ?
C59 C68 1.446(3) . ?
C36 C35 1.368(3) . ?
C75 C74 1.530(3) . ?
C75 C77 1.531(3) . ?
C107 C102 1.379(3) . ?
C107 C106 1.397(3) . ?
C19 C18 1.381(3) . ?
C95 C94 1.415(3) . ?
C95 C90 1.415(3) . ?
C111 C112 1.381(3) . ?
C11 C12 1.373(3) . ?
C34 C35 1.394(3) . ?
C34 C33 1.366(3) . ?
C68 C67 1.404(3) . ?
C68 C84 1.416(3) . ?
C31 C43 1.411(3) . ?
C112 C113 1.378(3) . ?
C74 C73 1.391(3) . ?
C5 C6 1.392(3) . ?
C5 C4 1.367(3) . ?
C77 C78 1.391(3) . ?
C77 C82 1.390(3) . ?
C45 C46 1.378(3) . ?
C13 C14 1.367(3) . ?
C13 C12 1.389(3) . ?
C70 C71 1.377(3) . ?
C102 C103 1.395(3) . ?
C43 C42 1.374(3) . ?
C40 C41 1.371(3) . ?
C17 C18 1.388(3) . ?
C88 C89 1.406(3) . ?
C88 C98 1.413(3) . ?
C42 C41 1.387(3) . ?
C94 C93 1.366(3) . ?
C61 C62 1.413(3) . ?
C67 C87 1.412(4) . ?
C62 C63 1.371(3) . ?
C113 C114 1.381(4) . ?
C53 C54 1.386(3) . ?
C28 C27 1.391(3) . ?
C115 C114 1.384(3) . ?
C27 C26 1.377(4) . ?
C47 C48 1.375(3) . ?
C47 C46 1.386(3) . ?
C90 C89 1.444(4) . ?
C90 C91 1.412(4) . ?
C73 C72 1.379(3) . ?
C57 C56 1.395(3) . ?
C65 C64 1.357(4) . ?
C84 C85 1.375(4) . ?
C25 C26 1.375(3) . ?
C89 C101 1.413(4) . ?
C54 C55 1.382(3) . ?
C78 C79 1.380(3) . ?
C55 C56 1.369(4) . ?
C106 C105 1.380(3) . ?
C72 C71 1.382(4) . ?
C64 C63 1.390(4) . ?
C103 C104 1.357(4) . ?
C82 C81 1.388(4) . ?
C93 C92 1.392(4) . ?
C98 C99 1.375(4) . ?
C87 C86 1.362(4) . ?
C91 C92 1.362(4) . ?
C105 C104 1.379(4) . ?
C85 C86 1.382(4) . ?
C81 C80 1.385(4) . ?
C80 C79 1.382(4) . ?
C101 C100 1.363(4) . ?
C99 C100 1.378(5) . ?

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
C15 S22 C10 104.19(10) . . ?
C44 S51 C39 104.48(10) . . ?
C69 S76 C59 104.52(11) . . ?
C102 S109 C97 104.26(11) . . ?
C10 C9 C8 118.26(19) . . ?
C10 C9 C21 123.93(18) . . ?
C8 C9 C21 117.74(17) . . ?
C9 C10 S22 125.07(17) . . ?
C9 C10 C1 122.38(19) . . ?
C1 C10 S22 112.51(15) . . ?
C3 C8 C9 120.39(19) . . ?
C3 C8 C7 117.27(19) . . ?
C7 C8 C9 122.32(19) . . ?
C31 C30 C39 119.56(19) . . ?
C31 C30 C40 119.0(2) . . ?
C40 C30 C39 121.4(2) . . ?
C37 C38 C50 117.58(18) . . ?
C39 C38 C37 118.70(19) . . ?
C39 C38 C50 123.59(19) . . ?
C24 C23 C21 117.59(18) . . ?
C24 C23 C28 119.3(2) . . ?
C28 C23 C21 123.1(2) . . ?
C2 C1 C10 119.33(19) . . ?
C2 C1 C11 118.9(2) . . ?
C11 C1 C10 121.75(19) . . ?
C59 C60 C75 124.24(19) . . ?
C59 C60 C61 118.1(2) . . ?
C61 C60 C75 117.61(19) . . ?
C15 C20 C19 117.42(19) . . ?
C15 C20 C21 125.72(19) . . ?
C19 C20 C21 116.76(18) . . ?
C17 C16 C15 120.2(2) . . ?
C8 C3 C2 119.73(19) . . ?
C4 C3 C8 119.4(2) . . ?
C4 C3 C2 120.8(2) . . ?
C37 C32 C31 119.74(19) . . ?
C33 C32 C37 118.9(2) . . ?
C33 C32 C31 121.3(2) . . ?
C49 C44 S51 123.39(17) . . ?
C49 C44 C45 120.9(2) . . ?
C45 C44 S51 115.75(16) . . ?
C97 C96 C108 123.80(19) . . ?
C97 C96 C95 118.3(2) . . ?
C95 C96 C108 117.80(18) . . ?
O116 C108 C96 109.86(17) . . ?
O116 C108 C110 107.82(17) . . ?
O116 C108 C107 106.61(17) . . ?
C110 C108 C96 109.22(16) . . ?
C107 C108 C96 116.47(17) . . ?
C107 C108 C110 106.50(17) . . ?
C20 C15 S22 123.32(16) . . ?
C20 C15 C16 121.2(2) . . ?
C16 C15 S22 115.40(16) . . ?
C32 C37 C38 120.21(19) . . ?
C32 C37 C36 117.68(19) . . ?
C36 C37 C38 122.1(2) . . ?
C30 C39 S51 112.64(15) . . ?
C38 C39 S51 125.36(17) . . ?
C38 C39 C30 121.99(19) . . ?
C23 C24 C25 120.7(2) . . ?
C74 C69 S76 123.72(17) . . ?
C74 C69 C70 120.9(2) . . ?
C70 C69 S76 115.33(18) . . ?
C111 C110 C108 118.59(18) . . ?
C111 C110 C115 118.7(2) . . ?
C115 C110 C108 122.54(19) . . ?
C6 C7 C8 121.7(2) . . ?
C44 C49 C50 125.6(2) . . ?
C44 C49 C48 117.7(2) . . ?
C48 C49 C50 116.63(19) . . ?
C96 C97 S109 125.21(18) . . ?
C96 C97 C88 122.6(2) . . ?
C88 C97 S109 112.20(17) . . ?
C61 C66 C67 120.2(2) . . ?
C65 C66 C61 118.9(2) . . ?
C65 C66 C67 120.9(2) . . ?
C1 C2 C3 119.58(19) . . ?
C1 C2 C14 118.3(2) . . ?
C14 C2 C3 122.1(2) . . ?
C53 C52 C50 117.68(19) . . ?
C57 C52 C50 123.3(2) . . ?
C57 C52 C53 119.0(2) . . ?
C60 C59 S76 124.67(18) . . ?
C60 C59 C68 122.6(2) . . ?
C68 C59 S76 112.73(16) . . ?
C35 C36 C37 121.8(2) . . ?
O83 C75 C60 109.71(18) . . ?
O83 C75 C74 106.26(17) . . ?
O83 C75 C77 107.94(17) . . ?
C74 C75 C60 116.75(18) . . ?
C74 C75 C77 106.02(17) . . ?
C77 C75 C60 109.78(17) . . ?
C102 C107 C108 125.5(2) . . ?
C102 C107 C106 117.1(2) . . ?
C106 C107 C108 117.3(2) . . ?
C18 C19 C20 122.0(2) . . ?
O29 C21 C9 110.25(17) . . ?
O29 C21 C23 108.18(16) . . ?
O29 C21 C20 105.89(16) . . ?
C23 C21 C9 108.31(16) . . ?
C20 C21 C9 116.59(17) . . ?
C20 C21 C23 107.31(17) . . ?
C94 C95 C96 122.5(2) . . ?
C90 C95 C96 120.3(2) . . ?
C90 C95 C94 117.2(2) . . ?
C112 C111 C110 121.0(2) . . ?
C12 C11 C1 121.1(2) . . ?
C33 C34 C35 119.2(2) . . ?
C36 C35 C34 120.3(2) . . ?
C67 C68 C59 119.9(2) . . ?
C67 C68 C84 118.6(2) . . ?
C84 C68 C59 121.5(2) . . ?
C30 C31 C32 119.6(2) . . ?
C30 C31 C43 118.2(2) . . ?
C43 C31 C32 122.2(2) . . ?
C113 C112 C111 120.0(2) . . ?
C69 C74 C75 125.2(2) . . ?
C69 C74 C73 117.5(2) . . ?
C73 C74 C75 117.3(2) . . ?
C4 C5 C6 119.2(2) . . ?
C78 C77 C75 118.0(2) . . ?
C82 C77 C75 122.8(2) . . ?
C82 C77 C78 119.1(2) . . ?
O58 C50 C38 110.60(17) . . ?
O58 C50 C49 105.97(16) . . ?
O58 C50 C52 107.97(17) . . ?
C38 C50 C52 108.47(17) . . ?
C49 C50 C38 117.00(17) . . ?
C49 C50 C52 106.44(17) . . ?
C46 C45 C44 120.2(2) . . ?
C7 C6 C5 120.7(2) . . ?
C5 C4 C3 121.7(2) . . ?
C34 C33 C32 122.0(2) . . ?
C14 C13 C12 120.0(2) . . ?
C71 C70 C69 120.2(2) . . ?
C107 C102 S109 123.99(17) . . ?
C107 C102 C103 121.3(2) . . ?
C103 C102 S109 114.71(19) . . ?
C13 C14 C2 121.5(2) . . ?
C42 C43 C31 121.7(2) . . ?
C41 C40 C30 121.1(2) . . ?
C16 C17 C18 119.8(2) . . ?
C19 C18 C17 119.4(2) . . ?
C89 C88 C97 119.2(2) . . ?
C89 C88 C98 119.3(2) . . ?
C98 C88 C97 121.5(2) . . ?
C43 C42 C41 119.9(2) . . ?
C93 C94 C95 122.3(2) . . ?
C11 C12 C13 120.1(2) . . ?
C66 C61 C60 120.4(2) . . ?
C62 C61 C60 122.0(2) . . ?
C62 C61 C66 117.6(2) . . ?
C68 C67 C66 118.9(2) . . ?
C68 C67 C87 118.8(2) . . ?
C87 C67 C66 122.4(2) . . ?
C63 C62 C61 121.6(2) . . ?
C112 C113 C114 119.5(2) . . ?
C54 C53 C52 121.2(2) . . ?
C23 C28 C27 119.6(2) . . ?
C114 C115 C110 120.1(2) . . ?
C26 C27 C28 121.0(2) . . ?
C48 C47 C46 119.8(2) . . ?
C95 C90 C89 120.1(2) . . ?
C91 C90 C95 119.1(2) . . ?
C91 C90 C89 120.8(2) . . ?
C40 C41 C42 120.1(2) . . ?
C72 C73 C74 122.1(2) . . ?
C52 C57 C56 119.6(2) . . ?
C47 C48 C49 121.7(2) . . ?
C45 C46 C47 119.8(2) . . ?
C64 C65 C66 122.0(2) . . ?
C85 C84 C68 120.9(2) . . ?
C26 C25 C24 119.7(2) . . ?
C88 C89 C90 119.5(2) . . ?
C88 C89 C101 118.0(3) . . ?
C101 C89 C90 122.5(3) . . ?
C55 C54 C53 119.3(2) . . ?
C79 C78 C77 120.8(3) . . ?
C56 C55 C54 120.0(2) . . ?
C105 C106 C107 121.6(2) . . ?
C73 C72 C71 119.7(2) . . ?
C70 C71 C72 119.6(2) . . ?
C65 C64 C63 119.3(2) . . ?
C55 C56 C57 120.9(2) . . ?
C25 C26 C27 119.7(2) . . ?
C62 C63 C64 120.5(2) . . ?
C104 C103 C102 120.3(3) . . ?
C81 C82 C77 119.9(3) . . ?
C94 C93 C92 120.0(3) . . ?
C113 C114 C115 120.6(2) . . ?
C99 C98 C88 120.7(3) . . ?
C86 C87 C67 121.1(3) . . ?
C92 C91 C90 121.7(3) . . ?
C104 C105 C106 119.8(3) . . ?
C84 C85 C86 120.0(3) . . ?
C91 C92 C93 119.7(2) . . ?
C80 C81 C82 120.5(3) . . ?
C79 C80 C81 119.7(3) . . ?
C100 C101 C89 121.3(3) . . ?
C103 C104 C105 119.9(2) . . ?
C87 C86 C85 120.6(3) . . ?
C98 C99 C100 119.8(3) . . ?
C101 C100 C99 120.9(3) . . ?
C78 C79 C80 120.0(3) . . ?

_olex2_exptl_crystal_mounting_method loop
_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 2.318
_oxdiff_exptl_absorpt_empirical_full_min 0.373
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHC3/pentane'
_chemical_properties_physical    Air-sensitive,Heat-sensitive
