# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_exp_1962
_database_code_depnum_ccdc_archive 'CCDC 2248179'
loop_
_audit_author_name
_audit_author_address
'Yousuke Ooyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 S2'
_chemical_formula_sum            'C36 H34 S2'
_chemical_formula_weight         530.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H34S2
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'
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/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                   10.3004(2)
_cell_length_b                   11.6368(3)
_cell_length_c                   47.0635(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.625(3)
_cell_angle_gamma                90
_cell_volume                     5635.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14483
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.3590
_cell_measurement_theta_min      1.9600
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.27a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0520
0 1 2 0.0483
-1 0 1 0.0716
1 0 -1 0.0676
0 0 -1 0.0131
0 0 1 0.0113
0 -1 2 0.0505
0 1 -2 0.0524
-1 -1 2 0.0663
-2 -1 -2 0.0630

_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.024
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
-0.0004 -0.9997 -2.0022 -0.0590 0.0333 0.0055
0.0004 0.9997 2.0022 0.0590 -0.0333 -0.0055
-0.9997 -0.0000 1.0001 0.0083 -0.0073 0.0690
0.9997 0.0000 -1.0001 -0.0083 0.0073 -0.0690
-0.0002 0.0001 -0.9997 0.0007 0.0150 -0.0011
0.0002 -0.0001 0.9997 -0.0007 -0.0150 0.0011
0.0003 -1.0002 1.9966 -0.0617 -0.0268 0.0098
-0.0003 1.0002 -1.9966 0.0617 0.0268 -0.0098
-0.9996 -1.0001 1.9969 -0.0528 -0.0191 0.0777
-2.0003 -0.9995 -2.0013 -0.0411 0.0488 0.1413

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            51532
_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         25.350
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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  31.00   0.50   15.00    --   -7.26 -99.00  60.00   96
  2  ω    -30.00  45.00   0.50   15.00    --   -7.26  57.00 120.00  150
  3  ω    -26.00  65.00   0.50   15.00    --   -7.26  57.00   0.00  182
  4  ω    -17.00  31.00   0.50   15.00    --   -7.26 -99.00-120.00   96
  5  ω    -21.00  74.00   0.50   15.00    --   -7.26  19.00-120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0089736000
_diffrn_orient_matrix_UB_12      0.0603901000
_diffrn_orient_matrix_UB_13      -0.0006641000
_diffrn_orient_matrix_UB_21      -0.0077618000
_diffrn_orient_matrix_UB_22      -0.0032045000
_diffrn_orient_matrix_UB_23      -0.0150333000
_diffrn_orient_matrix_UB_31      -0.0679085000
_diffrn_orient_matrix_UB_32      -0.0076297000
_diffrn_orient_matrix_UB_33      0.0010958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7324
_reflns_number_total             10317
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.049
_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)+(0.0627P)²+9.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C19(H19), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C31(H31), C32(H32),
  C37(H37), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C49(H49),
 C50(H50), C55(H55), C58(H58), C59(H59), C60(H60), C64(H64), C65(H65), C67(H67),
  C68(H68)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C)
;
_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
S1 S 0.93293(8) 0.28037(7) 0.61010(2) 0.0237(2) Uani 1 1 d . . . . .
S2 S 0.83941(8) -0.02253(7) 0.46020(2) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.8494(3) 0.2300(3) 0.58091(7) 0.0213(7) Uani 1 1 d . . . . .
H1 H 0.808809 0.277885 0.566767 0.026 Uiso 1 1 calc R U . . .
C2 C 0.8470(3) 0.1109(3) 0.57999(7) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.7911(3) 0.0373(3) 0.55799(7) 0.0189(7) Uani 1 1 d . . . . .
C4 C 0.8127(3) -0.0790(3) 0.56094(7) 0.0215(7) Uani 1 1 d . . . . .
H4 H 0.779756 -0.129179 0.546421 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8827(3) -0.1268(3) 0.58491(7) 0.0227(7) Uani 1 1 d . . . . .
H5 H 0.894866 -0.207626 0.585964 0.027 Uiso 1 1 calc R U . . .
C6 C 0.9322(3) -0.0595(3) 0.60624(7) 0.0218(7) Uani 1 1 d . . . . .
H6 H 0.976788 -0.093109 0.622288 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9170(3) 0.0623(3) 0.60445(7) 0.0189(7) Uani 1 1 d . . . . .
C8 C 0.9693(3) 0.1457(3) 0.62321(7) 0.0208(7) Uani 1 1 d . . . . .
C9 C 1.0393(3) 0.1309(3) 0.65072(7) 0.0217(7) Uani 1 1 d . . . . .
C10 C 0.9980(3) 0.0495(3) 0.67041(7) 0.0257(8) Uani 1 1 d . . . . .
H10 H 0.925208 0.002372 0.665371 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0597(3) 0.0358(3) 0.69682(8) 0.0298(8) Uani 1 1 d . . . . .
H11 H 1.028977 -0.020861 0.709384 0.036 Uiso 1 1 calc R U . . .
C12 C 1.1660(3) 0.1032(3) 0.70551(7) 0.0274(8) Uani 1 1 d . . . . .
C13 C 1.2074(3) 0.1845(3) 0.68597(8) 0.0276(8) Uani 1 1 d . . . . .
H13 H 1.279078 0.232537 0.691248 0.033 Uiso 1 1 calc R U . . .
C14 C 1.1473(3) 0.1976(3) 0.65910(8) 0.0256(8) Uani 1 1 d . . . . .
H14 H 1.179979 0.252464 0.646290 0.031 Uiso 1 1 calc R U . . .
C15 C 1.2289(3) 0.0869(3) 0.73547(8) 0.0308(8) Uani 1 1 d . . . . .
C16 C 1.3594(3) 0.1487(3) 0.73858(8) 0.0318(8) Uani 1 1 d . . . . .
H16A H 1.417155 0.120151 0.724178 0.048 Uiso 1 1 calc R U . . .
H16B H 1.398916 0.134239 0.757584 0.048 Uiso 1 1 calc R U . . .
H16C H 1.346098 0.231526 0.735978 0.048 Uiso 1 1 calc R U . . .
C17 C 1.1380(3) 0.1335(3) 0.75722(8) 0.0339(9) Uani 1 1 d . . . . .
H17A H 1.127760 0.216574 0.754618 0.051 Uiso 1 1 calc R U . . .
H17B H 1.174440 0.117799 0.776431 0.051 Uiso 1 1 calc R U . . .
H17C H 1.053016 0.096015 0.754659 0.051 Uiso 1 1 calc R U . . .
C18 C 1.2538(4) -0.0413(3) 0.74188(9) 0.0383(10) Uani 1 1 d . . . . .
H18A H 1.171073 -0.083048 0.740859 0.057 Uiso 1 1 calc R U . . .
H18B H 1.294679 -0.049446 0.760991 0.057 Uiso 1 1 calc R U . . .
H18C H 1.311504 -0.073051 0.727863 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8390(3) -0.0142(3) 0.49621(7) 0.0226(7) Uani 1 1 d . . . . .
H19 H 0.900332 -0.051560 0.508754 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7389(3) 0.0535(3) 0.50497(7) 0.0202(7) Uani 1 1 d . . . . .
C21 C 0.7114(3) 0.0845(3) 0.53376(7) 0.0196(7) Uani 1 1 d . . . . .
C22 C 0.6090(3) 0.1565(3) 0.53778(7) 0.0224(7) Uani 1 1 d . . . . .
H22 H 0.590194 0.178737 0.556580 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5294(3) 0.1992(3) 0.51446(7) 0.0224(7) Uani 1 1 d . . . . .
H23 H 0.458176 0.247939 0.518172 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5528(3) 0.1719(3) 0.48714(7) 0.0230(7) Uani 1 1 d . . . . .
H24 H 0.498919 0.201708 0.471968 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6594(3) 0.0977(3) 0.48133(7) 0.0197(7) Uani 1 1 d . . . . .
C26 C 0.7028(3) 0.0619(3) 0.45516(7) 0.0213(7) Uani 1 1 d . . . . .
C27 C 0.6464(3) 0.0791(3) 0.42630(7) 0.0206(7) Uani 1 1 d . . . . .
C28 C 0.5114(3) 0.0836(3) 0.42143(7) 0.0216(7) Uani 1 1 d . . . . .
H28 H 0.456496 0.077144 0.437033 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4566(3) 0.0971(3) 0.39425(7) 0.0218(7) Uani 1 1 d . . . . .
H29 H 0.364691 0.101204 0.391656 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5324(3) 0.1050(3) 0.37063(7) 0.0222(7) Uani 1 1 d . . . . .
C31 C 0.6677(3) 0.0993(3) 0.37561(7) 0.0263(8) Uani 1 1 d . . . . .
H31 H 0.722574 0.103667 0.359963 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7229(3) 0.0874(3) 0.40281(7) 0.0252(8) Uani 1 1 d . . . . .
H32 H 0.814830 0.084939 0.405478 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4722(3) 0.1159(3) 0.34030(7) 0.0249(8) Uani 1 1 d . . . . .
C34 C 0.3239(4) 0.1008(4) 0.33986(8) 0.0382(9) Uani 1 1 d . . . . .
H34A H 0.302914 0.026488 0.348305 0.057 Uiso 1 1 calc R U . . .
H34B H 0.288744 0.103505 0.320163 0.057 Uiso 1 1 calc R U . . .
H34C H 0.285506 0.162716 0.350812 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5009(4) 0.2346(3) 0.32843(9) 0.0422(10) Uani 1 1 d . . . . .
H35A H 0.463100 0.293448 0.340427 0.063 Uiso 1 1 calc R U . . .
H35B H 0.462994 0.240795 0.309013 0.063 Uiso 1 1 calc R U . . .
H35C H 0.595176 0.245732 0.328215 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5256(4) 0.0230(4) 0.32161(8) 0.0465(11) Uani 1 1 d . . . . .
H36A H 0.619825 0.032578 0.320634 0.070 Uiso 1 1 calc R U . . .
H36B H 0.484745 0.028804 0.302451 0.070 Uiso 1 1 calc R U . . .
H36C H 0.506859 -0.052554 0.329658 0.070 Uiso 1 1 calc R U . . .
S3 S 0.66117(8) 0.46189(7) 0.53836(2) 0.0236(2) Uani 1 1 d . . . . .
S4 S 0.58610(9) 0.80388(7) 0.39380(2) 0.0273(2) Uani 1 1 d . . . . .
C37 C 0.6640(3) 0.4778(3) 0.50247(7) 0.0219(7) Uani 1 1 d . . . . .
H37 H 0.603540 0.443201 0.489244 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7656(3) 0.5478(3) 0.49501(7) 0.0188(7) Uani 1 1 d . . . . .
C39 C 0.7961(3) 0.5843(3) 0.46677(7) 0.0188(7) Uani 1 1 d . . . . .
C40 C 0.8995(3) 0.6577(3) 0.46443(7) 0.0215(7) Uani 1 1 d . . . . .
H40 H 0.920866 0.683407 0.446061 0.026 Uiso 1 1 calc R U . . .
C41 C 0.9756(3) 0.6967(3) 0.48844(7) 0.0220(7) Uani 1 1 d . . . . .
H41 H 1.046417 0.747155 0.485711 0.026 Uiso 1 1 calc R U . . .
C42 C 0.9492(3) 0.6633(3) 0.51528(7) 0.0198(7) Uani 1 1 d . . . . .
H42 H 1.001571 0.690126 0.531063 0.024 Uiso 1 1 calc R U . . .
C43 C 0.8423(3) 0.5876(3) 0.51966(7) 0.0185(7) Uani 1 1 d . . . . .
C44 C 0.7963(3) 0.5464(3) 0.54507(7) 0.0199(7) Uani 1 1 d . . . . .
C45 C 0.8452(3) 0.5619(3) 0.57449(7) 0.0190(7) Uani 1 1 d . . . . .
C46 C 0.7609(3) 0.5701(3) 0.59693(7) 0.0238(7) Uani 1 1 d . . . . .
H46 H 0.669739 0.566383 0.592984 0.029 Uiso 1 1 calc R U . . .
C47 C 0.8080(3) 0.5835(3) 0.62465(7) 0.0246(7) Uani 1 1 d . . . . .
H47 H 0.748138 0.587908 0.639389 0.030 Uiso 1 1 calc R U . . .
C48 C 0.9407(3) 0.5907(3) 0.63168(7) 0.0221(7) Uani 1 1 d . . . . .
C49 C 1.0243(3) 0.5824(3) 0.60925(7) 0.0218(7) Uani 1 1 d . . . . .
H49 H 1.115393 0.587339 0.613247 0.026 Uiso 1 1 calc R U . . .
C50 C 0.9788(3) 0.5673(3) 0.58142(7) 0.0211(7) Uani 1 1 d . . . . .
H50 H 1.038939 0.560458 0.566795 0.025 Uiso 1 1 calc R U . . .
C51 C 0.9949(3) 0.6032(3) 0.66241(7) 0.0265(8) Uani 1 1 d . . . . .
C52 C 1.0815(5) 0.7087(3) 0.66517(9) 0.0484(12) Uani 1 1 d . . . . .
H52A H 1.150168 0.703558 0.651481 0.073 Uiso 1 1 calc R U . . .
H52B H 1.120842 0.712599 0.684506 0.073 Uiso 1 1 calc R U . . .
H52C H 1.029409 0.777842 0.661309 0.073 Uiso 1 1 calc R U . . .
C53 C 0.8863(4) 0.6158(4) 0.68355(8) 0.0384(10) Uani 1 1 d . . . . .
H53A H 0.833505 0.683502 0.678554 0.058 Uiso 1 1 calc R U . . .
H53B H 0.924888 0.624797 0.702845 0.058 Uiso 1 1 calc R U . . .
H53C H 0.831254 0.547047 0.682733 0.058 Uiso 1 1 calc R U . . .
C54 C 1.0720(4) 0.4951(3) 0.67045(8) 0.0388(10) Uani 1 1 d . . . . .
H54A H 1.014944 0.427873 0.668651 0.058 Uiso 1 1 calc R U . . .
H54B H 1.106539 0.501594 0.690135 0.058 Uiso 1 1 calc R U . . .
H54C H 1.144072 0.486467 0.657725 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6677(3) 0.7435(3) 0.42215(7) 0.0231(7) Uani 1 1 d . . . . .
H55 H 0.709256 0.786067 0.437192 0.028 Uiso 1 1 calc R U . . .
C56 C 0.6664(3) 0.6245(3) 0.42073(7) 0.0196(7) Uani 1 1 d . . . . .
C57 C 0.7182(3) 0.5440(3) 0.44149(7) 0.0186(7) Uani 1 1 d . . . . .
C58 C 0.6951(3) 0.4291(3) 0.43647(7) 0.0208(7) Uani 1 1 d . . . . .
H58 H 0.726215 0.374363 0.450138 0.025 Uiso 1 1 calc R U . . .
C59 C 0.6264(3) 0.3898(3) 0.41149(7) 0.0248(8) Uani 1 1 d . . . . .
H59 H 0.613085 0.309655 0.408861 0.030 Uiso 1 1 calc R U . . .
C60 C 0.5790(3) 0.4642(3) 0.39120(7) 0.0226(7) Uani 1 1 d . . . . .
H60 H 0.534896 0.436116 0.374442 0.027 Uiso 1 1 calc R U . . .
C61 C 0.5963(3) 0.5840(3) 0.39541(7) 0.0200(7) Uani 1 1 d . . . . .
C62 C 0.5463(3) 0.6736(3) 0.37848(7) 0.0229(7) Uani 1 1 d . . . . .
C63 C 0.4705(3) 0.6723(3) 0.35148(7) 0.0247(7) Uani 1 1 d . . . . .
C64 C 0.3583(3) 0.7396(3) 0.34733(7) 0.0290(8) Uani 1 1 d . . . . .
H64 H 0.326963 0.781794 0.362890 0.035 Uiso 1 1 calc R U . . .
C65 C 0.2922(3) 0.7461(3) 0.32116(7) 0.0294(8) Uani 1 1 d . . . . .
H65 H 0.216485 0.792583 0.319182 0.035 Uiso 1 1 calc R U . . .
C66 C 0.3337(3) 0.6865(3) 0.29763(7) 0.0259(8) Uani 1 1 d . . . . .
C67 C 0.4425(3) 0.6160(3) 0.30207(8) 0.0301(8) Uani 1 1 d . . . . .
H67 H 0.471872 0.571653 0.286679 0.036 Uiso 1 1 calc R U . . .
C68 C 0.5089(3) 0.6090(3) 0.32828(7) 0.0289(8) Uani 1 1 d . . . . .
H68 H 0.582283 0.559803 0.330446 0.035 Uiso 1 1 calc R U . . .
C69 C 0.2634(3) 0.7022(3) 0.26835(7) 0.0284(8) Uani 1 1 d . . . . .
C70 C 0.2491(4) 0.8320(3) 0.26164(8) 0.0333(9) Uani 1 1 d . . . . .
H70A H 0.195917 0.868430 0.275851 0.050 Uiso 1 1 calc R U . . .
H70B H 0.207040 0.841833 0.242690 0.050 Uiso 1 1 calc R U . . .
H70C H 0.335213 0.867920 0.262123 0.050 Uiso 1 1 calc R U . . .
C71 C 0.3383(3) 0.6474(3) 0.24464(7) 0.0305(8) Uani 1 1 d . . . . .
H71A H 0.426524 0.679150 0.244902 0.046 Uiso 1 1 calc R U . . .
H71B H 0.293845 0.663855 0.226238 0.046 Uiso 1 1 calc R U . . .
H71C H 0.342802 0.564112 0.247548 0.046 Uiso 1 1 calc R U . . .
C72 C 0.1278(3) 0.6493(3) 0.26851(8) 0.0365(9) Uani 1 1 d . . . . .
H72A H 0.135183 0.566689 0.272358 0.055 Uiso 1 1 calc R U . . .
H72B H 0.082864 0.661199 0.249940 0.055 Uiso 1 1 calc R U . . .
H72C H 0.078349 0.685886 0.283331 0.055 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
S1 C1 1.692(3) . ?
S1 C8 1.720(3) . ?
S2 C19 1.698(3) . ?
S2 C26 1.723(3) . ?
C1 C2 1.388(4) . ?
C2 C3 1.443(4) . ?
C2 C7 1.445(4) . ?
C3 C4 1.377(4) . ?
C3 C21 1.480(4) . ?
C4 C5 1.424(4) . ?
C5 C6 1.354(5) . ?
C6 C7 1.428(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.463(5) . ?
C9 C10 1.404(5) . ?
C9 C14 1.399(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.393(5) . ?
C12 C13 1.399(5) . ?
C12 C15 1.536(5) . ?
C13 C14 1.391(5) . ?
C15 C16 1.526(5) . ?
C15 C17 1.519(5) . ?
C15 C18 1.542(5) . ?
C19 C20 1.376(4) . ?
C20 C21 1.443(5) . ?
C20 C25 1.445(4) . ?
C21 C22 1.367(4) . ?
C22 C23 1.429(4) . ?
C23 C24 1.357(5) . ?
C24 C25 1.432(4) . ?
C25 C26 1.393(5) . ?
C26 C27 1.466(4) . ?
C27 C28 1.400(4) . ?
C27 C32 1.390(5) . ?
C28 C29 1.383(4) . ?
C29 C30 1.391(5) . ?
C30 C31 1.404(5) . ?
C30 C33 1.535(4) . ?
C31 C32 1.383(5) . ?
C33 C34 1.537(5) . ?
C33 C35 1.523(5) . ?
C33 C36 1.513(5) . ?
S3 C37 1.701(3) . ?
S3 C44 1.722(3) . ?
S4 C55 1.697(3) . ?
S4 C62 1.720(3) . ?
C37 C38 1.384(4) . ?
C38 C39 1.444(4) . ?
C38 C43 1.450(4) . ?
C39 C40 1.374(4) . ?
C39 C57 1.481(4) . ?
C40 C41 1.420(4) . ?
C41 C42 1.361(5) . ?
C42 C43 1.432(4) . ?
C43 C44 1.392(5) . ?
C44 C45 1.463(4) . ?
C45 C46 1.401(5) . ?
C45 C50 1.401(4) . ?
C46 C47 1.380(5) . ?
C47 C48 1.394(4) . ?
C48 C49 1.396(5) . ?
C48 C51 1.533(5) . ?
C49 C50 1.382(4) . ?
C51 C52 1.519(5) . ?
C51 C53 1.538(5) . ?
C51 C54 1.526(5) . ?
C55 C56 1.387(5) . ?
C56 C57 1.437(4) . ?
C56 C61 1.443(4) . ?
C57 C58 1.377(4) . ?
C58 C59 1.420(4) . ?
C59 C60 1.362(5) . ?
C60 C61 1.419(5) . ?
C61 C62 1.396(4) . ?
C62 C63 1.461(5) . ?
C63 C64 1.402(5) . ?
C63 C68 1.390(5) . ?
C64 C65 1.382(5) . ?
C65 C66 1.391(5) . ?
C66 C67 1.397(5) . ?
C66 C69 1.538(5) . ?
C67 C68 1.385(5) . ?
C69 C70 1.549(5) . ?
C69 C71 1.525(5) . ?
C69 C72 1.527(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
C1 S1 C8 94.03(16) . . ?
C19 S2 C26 93.75(16) . . ?
C2 C1 S1 112.3(2) . . ?
C1 C2 C3 128.4(3) . . ?
C1 C2 C7 111.0(3) . . ?
C3 C2 C7 120.5(3) . . ?
C2 C3 C21 121.4(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C21 121.6(3) . . ?
C3 C4 C5 122.5(3) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C7 119.6(3) . . ?
C6 C7 C2 119.0(3) . . ?
C8 C7 C2 113.2(3) . . ?
C8 C7 C6 127.7(3) . . ?
C7 C8 S1 109.5(2) . . ?
C7 C8 C9 129.4(3) . . ?
C9 C8 S1 121.0(2) . . ?
C10 C9 C8 120.8(3) . . ?
C14 C9 C8 122.5(3) . . ?
C14 C9 C10 116.7(3) . . ?
C11 C10 C9 122.1(3) . . ?
C10 C11 C12 121.6(3) . . ?
C11 C12 C13 116.5(3) . . ?
C11 C12 C15 119.5(3) . . ?
C13 C12 C15 124.0(3) . . ?
C14 C13 C12 122.4(3) . . ?
C13 C14 C9 120.7(3) . . ?
C12 C15 C18 111.0(3) . . ?
C16 C15 C12 111.3(3) . . ?
C16 C15 C18 107.4(3) . . ?
C17 C15 C12 109.1(3) . . ?
C17 C15 C16 109.6(3) . . ?
C17 C15 C18 108.4(3) . . ?
C20 C19 S2 111.6(2) . . ?
C19 C20 C21 127.3(3) . . ?
C19 C20 C25 112.3(3) . . ?
C21 C20 C25 120.3(3) . . ?
C20 C21 C3 120.3(3) . . ?
C22 C21 C3 121.7(3) . . ?
C22 C21 C20 118.0(3) . . ?
C21 C22 C23 121.7(3) . . ?
C24 C23 C22 121.7(3) . . ?
C23 C24 C25 119.6(3) . . ?
C24 C25 C20 118.6(3) . . ?
C26 C25 C20 112.4(3) . . ?
C26 C25 C24 129.0(3) . . ?
C25 C26 S2 110.0(2) . . ?
C25 C26 C27 130.4(3) . . ?
C27 C26 S2 119.4(2) . . ?
C28 C27 C26 120.4(3) . . ?
C32 C27 C26 122.1(3) . . ?
C32 C27 C28 117.5(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 C30 121.8(3) . . ?
C29 C30 C31 116.9(3) . . ?
C29 C30 C33 122.0(3) . . ?
C31 C30 C33 121.0(3) . . ?
C32 C31 C30 121.5(3) . . ?
C31 C32 C27 121.3(3) . . ?
C30 C33 C34 111.2(3) . . ?
C35 C33 C30 109.8(3) . . ?
C35 C33 C34 108.0(3) . . ?
C36 C33 C30 109.8(3) . . ?
C36 C33 C34 107.3(3) . . ?
C36 C33 C35 110.6(3) . . ?
C37 S3 C44 93.98(16) . . ?
C55 S4 C62 93.69(16) . . ?
C38 C37 S3 111.3(2) . . ?
C37 C38 C39 127.3(3) . . ?
C37 C38 C43 112.1(3) . . ?
C39 C38 C43 120.6(3) . . ?
C38 C39 C57 120.9(3) . . ?
C40 C39 C38 117.3(3) . . ?
C40 C39 C57 121.7(3) . . ?
C39 C40 C41 122.4(3) . . ?
C42 C41 C40 121.4(3) . . ?
C41 C42 C43 119.7(3) . . ?
C42 C43 C38 118.4(3) . . ?
C44 C43 C38 112.5(3) . . ?
C44 C43 C42 129.0(3) . . ?
C43 C44 S3 110.1(2) . . ?
C43 C44 C45 130.9(3) . . ?
C45 C44 S3 119.0(2) . . ?
C46 C45 C44 121.6(3) . . ?
C46 C45 C50 117.2(3) . . ?
C50 C45 C44 121.2(3) . . ?
C47 C46 C45 121.2(3) . . ?
C46 C47 C48 122.0(3) . . ?
C47 C48 C49 116.7(3) . . ?
C47 C48 C51 122.7(3) . . ?
C49 C48 C51 120.6(3) . . ?
C50 C49 C48 122.1(3) . . ?
C49 C50 C45 120.9(3) . . ?
C48 C51 C53 112.0(3) . . ?
C52 C51 C48 110.1(3) . . ?
C52 C51 C53 108.0(3) . . ?
C52 C51 C54 110.3(3) . . ?
C54 C51 C48 108.6(3) . . ?
C54 C51 C53 107.7(3) . . ?
C56 C55 S4 111.9(3) . . ?
C55 C56 C57 128.0(3) . . ?
C55 C56 C61 111.6(3) . . ?
C57 C56 C61 120.3(3) . . ?
C56 C57 C39 120.7(3) . . ?
C58 C57 C39 121.9(3) . . ?
C58 C57 C56 117.4(3) . . ?
C57 C58 C59 122.0(3) . . ?
C60 C59 C58 121.7(3) . . ?
C59 C60 C61 119.2(3) . . ?
C60 C61 C56 119.4(3) . . ?
C62 C61 C56 112.7(3) . . ?
C62 C61 C60 127.8(3) . . ?
C61 C62 S4 110.1(2) . . ?
C61 C62 C63 131.1(3) . . ?
C63 C62 S4 118.8(2) . . ?
C64 C63 C62 121.3(3) . . ?
C68 C63 C62 121.9(3) . . ?
C68 C63 C64 116.7(3) . . ?
C65 C64 C63 121.6(3) . . ?
C64 C65 C66 121.7(3) . . ?
C65 C66 C67 116.6(3) . . ?
C65 C66 C69 120.3(3) . . ?
C67 C66 C69 123.1(3) . . ?
C68 C67 C66 121.8(3) . . ?
C67 C68 C63 121.5(3) . . ?
C66 C69 C70 109.6(3) . . ?
C71 C69 C66 111.9(3) . . ?
C71 C69 C70 107.7(3) . . ?
C71 C69 C72 109.2(3) . . ?
C72 C69 C66 109.9(3) . . ?
C72 C69 C70 108.4(3) . . ?

_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 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.756
