# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_LL346
_database_code_depnum_ccdc_archive 'CCDC 2210064'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier and Thierry Roisnel'
;Univ Rennes
France
;
_audit_update_record             
;
2022-09-28 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 septembre 2022                                        #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H17 N S2'
_chemical_formula_sum            'C23 H17 N S2'
_chemical_formula_weight         371.49
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6898(16)
_cell_length_b                   14.2928(19)
_cell_length_c                   18.036(2)
_cell_angle_alpha                90.918(5)
_cell_angle_beta                 106.634(5)
_cell_angle_gamma                106.967(5)
_cell_volume                     2745.3(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.5551
_cell_measurement_theta_max      27.5096
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0173950
_diffrn_orient_matrix_UB_21      0.0864374
_diffrn_orient_matrix_UB_31      0.0322627
_diffrn_orient_matrix_UB_12      0.0508455
_diffrn_orient_matrix_UB_22      0.0160305
_diffrn_orient_matrix_UB_32      0.0507196
_diffrn_orient_matrix_UB_13      0.0300522
_diffrn_orient_matrix_UB_23      0.0375307
_diffrn_orient_matrix_UB_33      -0.0328144


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1164
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.968

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             1500.0
_diffrn_reflns_av_uneti/neti     0.0340
_diffrn_reflns_av_r_equivalents  0.0326
_diffrn_reflns_number            42269
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             12523
_reflns_number_gt                10209
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+1.1349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12523
_refine_ls_number_parameters     707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.29477(4) 0.31621(3) 0.35389(2) 0.03051(10) Uani 1 1 d . . . . .
S2 S 0.52114(4) 0.24450(3) 0.15692(2) 0.03598(11) Uani 1 1 d . . . . .
N1 N 0.32981(17) -0.09473(12) 0.64095(9) 0.0485(4) Uani 1 1 d . . . . .
C1 C 0.32551(17) -0.04324(13) 0.59299(10) 0.0379(4) Uani 1 1 d . . . . .
C2 C 0.32358(15) 0.02024(12) 0.53146(9) 0.0331(3) Uani 1 1 d . . . . .
C3 C 0.30182(16) 0.10998(13) 0.53951(9) 0.0358(4) Uani 1 1 d . . . . .
H3 H 0.283922 0.128875 0.584633 0.043 Uiso 1 1 calc R U . . .
C4 C 0.30648(16) 0.17126(12) 0.48138(9) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.291873 0.232559 0.487224 0.042 Uiso 1 1 calc R U . . .
C5 C 0.33209(14) 0.14560(11) 0.41416(8) 0.0285(3) Uani 1 1 d . . . . .
C6 C 0.35001(17) 0.05393(12) 0.40609(10) 0.0369(4) Uani 1 1 d . . . . .
H6 H 0.365037 0.033798 0.360240 0.044 Uiso 1 1 calc R U . . .
C7 C 0.34606(18) -0.00778(13) 0.46425(10) 0.0396(4) Uani 1 1 d . . . . .
H7 H 0.358813 -0.069758 0.458154 0.048 Uiso 1 1 calc R U . . .
C8 C 0.33913(14) 0.21135(11) 0.35309(8) 0.0284(3) Uani 1 1 d . . . . .
C9 C 0.37631(14) 0.20192(12) 0.28879(8) 0.0290(3) Uani 1 1 d . . . . .
H9 H 0.405719 0.149356 0.278236 0.035 Uiso 1 1 calc R U . . .
C10 C 0.36726(13) 0.27742(11) 0.23902(8) 0.0271(3) Uani 1 1 d . . . . .
C11 C 0.32491(14) 0.34674(11) 0.26764(8) 0.0276(3) Uani 1 1 d . . . . .
C12 C 0.39193(14) 0.27405(11) 0.16378(8) 0.0269(3) Uani 1 1 d . . . . .
C13 C 0.32282(15) 0.28645(13) 0.09195(9) 0.0356(4) Uani 1 1 d . . . . .
H13 H 0.247556 0.303337 0.083064 0.043 Uiso 1 1 calc R U . . .
C14 C 0.37351(15) 0.27185(12) 0.03151(9) 0.0332(3) Uani 1 1 d . . . . .
H14 H 0.335683 0.278005 -0.021555 0.040 Uiso 1 1 calc R U . . .
C15 C 0.48114(15) 0.24830(12) 0.05724(9) 0.0324(3) Uani 1 1 d . . . . .
C16 C 0.56137(19) 0.22882(18) 0.01140(11) 0.0542(5) Uani 1 1 d . . . . .
H16A H 0.512429 0.213192 -0.043797 0.081 Uiso 1 1 calc R U . . .
H16B H 0.590267 0.173134 0.029966 0.081 Uiso 1 1 calc R U . . .
H16C H 0.634066 0.287345 0.017938 0.081 Uiso 1 1 calc R U . . .
C17 C 0.30326(14) 0.43694(11) 0.23664(8) 0.0275(3) Uani 1 1 d . . . . .
C18 C 0.20768(15) 0.46900(12) 0.24906(9) 0.0321(3) Uani 1 1 d . . . . .
H18 H 0.155826 0.432020 0.277215 0.039 Uiso 1 1 calc R U . . .
C19 C 0.18770(15) 0.55442(12) 0.22065(10) 0.0375(4) Uani 1 1 d . . . . .
H19 H 0.122701 0.575271 0.230282 0.045 Uiso 1 1 calc R U . . .
C20 C 0.26039(16) 0.61023(12) 0.17847(10) 0.0358(4) Uani 1 1 d . . . . .
C21 C 0.35677(15) 0.57871(12) 0.16715(9) 0.0340(3) Uani 1 1 d . . . . .
H21 H 0.408519 0.615921 0.139029 0.041 Uiso 1 1 calc R U . . .
C22 C 0.37882(14) 0.49420(11) 0.19602(9) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.446063 0.474975 0.188124 0.035 Uiso 1 1 calc R U . . .
C23 C 0.23776(18) 0.70246(14) 0.14750(13) 0.0506(5) Uani 1 1 d . . . . .
H23A H 0.148306 0.695855 0.135150 0.076 Uiso 1 1 calc R U . . .
H23B H 0.263357 0.712862 0.100299 0.076 Uiso 1 1 calc R U . . .
H23C H 0.286884 0.758767 0.186889 0.076 Uiso 1 1 calc R U . . .
S3 S 0.65278(4) 0.62706(3) 0.36540(2) 0.02904(9) Uani 1 1 d . . . . .
S4 S 0.87614(4) 0.62504(3) 0.15693(2) 0.03224(10) Uani 1 1 d . . . . .
N2 N 0.65424(17) 0.21051(12) 0.64772(9) 0.0483(4) Uani 1 1 d . . . . .
C24 C 0.65447(17) 0.26263(13) 0.60011(10) 0.0373(4) Uani 1 1 d . . . . .
C25 C 0.65747(15) 0.32668(12) 0.53925(9) 0.0315(3) Uani 1 1 d . . . . .
C26 C 0.64525(18) 0.41954(13) 0.54870(9) 0.0390(4) Uani 1 1 d . . . . .
H26 H 0.632143 0.441086 0.594816 0.047 Uiso 1 1 calc R U . . .
C27 C 0.65240(18) 0.48045(12) 0.49001(9) 0.0382(4) Uani 1 1 d . . . . .
H27 H 0.643760 0.543900 0.496369 0.046 Uiso 1 1 calc R U . . .
C28 C 0.67199(14) 0.45070(11) 0.42188(8) 0.0267(3) Uani 1 1 d . . . . .
C29 C 0.68112(17) 0.35623(12) 0.41293(10) 0.0363(4) Uani 1 1 d . . . . .
H29 H 0.692247 0.333684 0.366423 0.044 Uiso 1 1 calc R U . . .
C30 C 0.67410(18) 0.29543(12) 0.47110(10) 0.0394(4) Uani 1 1 d . . . . .
H30 H 0.680740 0.231362 0.464365 0.047 Uiso 1 1 calc R U . . .
C31 C 0.68158(14) 0.51569(11) 0.36051(8) 0.0266(3) Uani 1 1 d . . . . .
C32 C 0.71197(14) 0.50249(11) 0.29398(8) 0.0270(3) Uani 1 1 d . . . . .
H32 H 0.732281 0.446021 0.280798 0.032 Uiso 1 1 calc R U . . .
C33 C 0.71041(13) 0.58090(11) 0.24633(8) 0.0249(3) Uani 1 1 d . . . . .
C34 C 0.67942(13) 0.65520(11) 0.27777(8) 0.0251(3) Uani 1 1 d . . . . .
C35 C 0.73113(13) 0.57336(10) 0.16972(8) 0.0247(3) Uani 1 1 d . . . . .
C36 C 0.64919(16) 0.51829(13) 0.10279(9) 0.0352(4) Uani 1 1 d . . . . .
H36 H 0.564393 0.482574 0.097683 0.042 Uiso 1 1 calc R U . . .
C37 C 0.70347(16) 0.51973(13) 0.04147(9) 0.0365(4) Uani 1 1 d . . . . .
H37 H 0.658035 0.485286 -0.008749 0.044 Uiso 1 1 calc R U . . .
C38 C 0.82565(15) 0.57461(11) 0.06114(8) 0.0283(3) Uani 1 1 d . . . . .
C39 C 0.91275(16) 0.59320(14) 0.01237(10) 0.0378(4) Uani 1 1 d . . . . .
H39A H 0.866162 0.562785 -0.040994 0.057 Uiso 1 1 calc R U . . .
H39B H 0.980412 0.564726 0.034117 0.057 Uiso 1 1 calc R U . . .
H39C H 0.948683 0.664263 0.012092 0.057 Uiso 1 1 calc R U . . .
C40 C 0.65735(13) 0.74544(10) 0.24735(8) 0.0250(3) Uani 1 1 d . . . . .
C41 C 0.56894(14) 0.78088(11) 0.26684(9) 0.0292(3) Uani 1 1 d . . . . .
H41 H 0.524966 0.746927 0.300195 0.035 Uiso 1 1 calc R U . . .
C42 C 0.54458(15) 0.86451(11) 0.23833(9) 0.0319(3) Uani 1 1 d . . . . .
H42 H 0.485334 0.887848 0.253280 0.038 Uiso 1 1 calc R U . . .
C43 C 0.60506(14) 0.91506(11) 0.18826(9) 0.0296(3) Uani 1 1 d . . . . .
C44 C 0.69408(15) 0.88112(11) 0.16947(9) 0.0305(3) Uani 1 1 d . . . . .
H44 H 0.737818 0.915426 0.136128 0.037 Uiso 1 1 calc R U . . .
C45 C 0.72024(14) 0.79804(11) 0.19852(8) 0.0274(3) Uani 1 1 d . . . . .
H45 H 0.781950 0.776493 0.185017 0.033 Uiso 1 1 calc R U . . .
C46 C 0.57308(17) 1.00329(13) 0.15501(11) 0.0410(4) Uani 1 1 d . . . . .
H46A H 0.614493 1.023473 0.115094 0.062 Uiso 1 1 calc R U . . .
H46B H 0.601958 1.057473 0.196607 0.062 Uiso 1 1 calc R U . . .
H46C H 0.481953 0.986441 0.131646 0.062 Uiso 1 1 calc R U . . .
S5 S -0.02348(4) 0.97456(3) 0.35679(2) 0.02756(9) Uani 1 1 d . . . . .
S6 S 0.21436(4) 0.97061(3) 0.15296(2) 0.03658(11) Uani 1 1 d . . . . .
N3 N -0.00621(17) 0.56188(12) 0.64081(9) 0.0465(4) Uani 1 1 d . . . . .
C47 C -0.00648(17) 0.61340(12) 0.59283(10) 0.0366(4) Uani 1 1 d . . . . .
C48 C -0.00384(15) 0.67739(12) 0.53192(9) 0.0307(3) Uani 1 1 d . . . . .
C49 C -0.00976(16) 0.77203(12) 0.54362(9) 0.0341(3) Uani 1 1 d . . . . .
H49 H -0.019113 0.794028 0.590891 0.041 Uiso 1 1 calc R U . . .
C50 C -0.00191(16) 0.83377(12) 0.48595(9) 0.0326(3) Uani 1 1 d . . . . .
H50 H -0.006104 0.898358 0.494096 0.039 Uiso 1 1 calc R U . . .
C51 C 0.01205(14) 0.80352(11) 0.41584(8) 0.0261(3) Uani 1 1 d . . . . .
C52 C 0.01450(16) 0.70744(12) 0.40448(9) 0.0335(3) Uani 1 1 d . . . . .
H52 H 0.021510 0.684623 0.356706 0.040 Uiso 1 1 calc R U . . .
C53 C 0.00686(18) 0.64504(12) 0.46182(10) 0.0378(4) Uani 1 1 d . . . . .
H53 H 0.008917 0.579862 0.453325 0.045 Uiso 1 1 calc R U . . .
C54 C 0.02029(14) 0.86947(10) 0.35498(8) 0.0256(3) Uani 1 1 d . . . . .
C55 C 0.05619(13) 0.85978(11) 0.29009(8) 0.0259(3) Uani 1 1 d . . . . .
H55 H 0.085135 0.807209 0.278899 0.031 Uiso 1 1 calc R U . . .
C56 C 0.04608(13) 0.93592(11) 0.24089(8) 0.0244(3) Uani 1 1 d . . . . .
C57 C 0.00395(13) 1.00506(11) 0.26969(8) 0.0245(3) Uani 1 1 d . . . . .
C58 C 0.06647(14) 0.93217(10) 0.16396(8) 0.0250(3) Uani 1 1 d . . . . .
C59 C -0.02062(15) 0.89539(13) 0.09393(9) 0.0346(4) Uani 1 1 d . . . . .
H59 H -0.107983 0.869546 0.087330 0.041 Uiso 1 1 calc R U . . .
C60 C 0.03122(16) 0.89919(13) 0.03135(9) 0.0353(4) Uani 1 1 d . . . . .
H60 H -0.018391 0.876353 -0.021073 0.042 Uiso 1 1 calc R U . . .
C61 C 0.15744(15) 0.93823(12) 0.05319(9) 0.0303(3) Uani 1 1 d . . . . .
C62 C 0.24281(17) 0.95649(16) 0.00356(10) 0.0452(4) Uani 1 1 d . . . . .
H62A H 0.192796 0.938294 -0.051307 0.068 Uiso 1 1 calc R U . . .
H62B H 0.299849 0.916783 0.017896 0.068 Uiso 1 1 calc R U . . .
H62C H 0.291772 1.026365 0.011526 0.068 Uiso 1 1 calc R U . . .
C63 C -0.02365(14) 1.09293(10) 0.23806(8) 0.0246(3) Uani 1 1 d . . . . .
C64 C -0.11652(15) 1.12406(11) 0.25576(9) 0.0300(3) Uani 1 1 d . . . . .
H64 H -0.162227 1.087258 0.287197 0.036 Uiso 1 1 calc R U . . .
C65 C -0.14300(15) 1.20780(12) 0.22816(10) 0.0334(3) Uani 1 1 d . . . . .
H65 H -0.205257 1.228155 0.242040 0.040 Uiso 1 1 calc R U . . .
C66 C -0.08041(15) 1.26246(11) 0.18069(9) 0.0312(3) Uani 1 1 d . . . . .
C67 C 0.01218(15) 1.23165(11) 0.16316(9) 0.0301(3) Uani 1 1 d . . . . .
H67 H 0.057023 1.268303 0.131252 0.036 Uiso 1 1 calc R U . . .
C68 C 0.04059(14) 1.14873(11) 0.19112(8) 0.0267(3) Uani 1 1 d . . . . .
H68 H 0.104466 1.129627 0.178230 0.032 Uiso 1 1 calc R U . . .
C69 C -0.11021(17) 1.35310(13) 0.15071(12) 0.0436(4) Uani 1 1 d . . . . .
H69A H -0.065629 1.409104 0.190952 0.065 Uiso 1 1 calc R U . . .
H69B H -0.200841 1.341981 0.137499 0.065 Uiso 1 1 calc R U . . .
H69C H -0.083552 1.367183 0.104182 0.065 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C8 1.7240(16) . ?
S1 C11 1.7263(16) . ?
S2 C12 1.7184(15) . ?
S2 C15 1.7293(16) . ?
N1 C1 1.144(2) . ?
C1 C2 1.444(2) . ?
C2 C7 1.388(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 C8 1.464(2) . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.367(2) . ?
C9 C10 1.423(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(2) . ?
C10 C12 1.469(2) . ?
C11 C17 1.473(2) . ?
C12 C13 1.362(2) . ?
C13 C14 1.420(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.493(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(2) . ?
C17 C22 1.398(2) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(2) . ?
C20 C23 1.504(2) . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
S3 C31 1.7264(15) . ?
S3 C34 1.7280(15) . ?
S4 C35 1.7236(15) . ?
S4 C38 1.7266(15) . ?
N2 C24 1.146(2) . ?
C24 C25 1.442(2) . ?
C25 C30 1.385(2) . ?
C25 C26 1.389(2) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(2) . ?
C28 C31 1.464(2) . ?
C29 C30 1.378(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.370(2) . ?
C32 C33 1.424(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.3795(19) . ?
C33 C35 1.4771(19) . ?
C34 C40 1.472(2) . ?
C35 C36 1.364(2) . ?
C36 C37 1.422(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.352(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.498(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.397(2) . ?
C40 C41 1.399(2) . ?
C41 C42 1.382(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 C46 1.504(2) . ?
C44 C45 1.385(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
S5 C54 1.7250(15) . ?
S5 C57 1.7290(14) . ?
S6 C58 1.7250(15) . ?
S6 C61 1.7328(15) . ?
N3 C47 1.145(2) . ?
C47 C48 1.442(2) . ?
C48 C49 1.390(2) . ?
C48 C53 1.391(2) . ?
C49 C50 1.381(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(2) . ?
C51 C54 1.464(2) . ?
C52 C53 1.382(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.369(2) . ?
C55 C56 1.425(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(2) . ?
C56 C58 1.4762(19) . ?
C57 C63 1.470(2) . ?
C58 C59 1.356(2) . ?
C59 C60 1.421(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.350(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.494(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.397(2) . ?
C63 C64 1.398(2) . ?
C64 C65 1.387(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.391(2) . ?
C66 C69 1.507(2) . ?
C67 C68 1.386(2) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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
C8 S1 C11 93.19(7) . . ?
C12 S2 C15 93.10(7) . . ?
N1 C1 C2 177.70(19) . . ?
C7 C2 C3 119.73(15) . . ?
C7 C2 C1 119.59(15) . . ?
C3 C2 C1 120.67(15) . . ?
C4 C3 C2 119.41(15) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.78(15) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.96(15) . . ?
C4 C5 C8 121.78(14) . . ?
C6 C5 C8 120.26(14) . . ?
C7 C6 C5 120.61(15) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.46(16) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 C5 128.64(14) . . ?
C9 C8 S1 109.86(12) . . ?
C5 C8 S1 121.49(11) . . ?
C8 C9 C10 114.38(14) . . ?
C8 C9 H9 122.8 . . ?
C10 C9 H9 122.8 . . ?
C11 C10 C9 112.05(13) . . ?
C11 C10 C12 126.06(14) . . ?
C9 C10 C12 121.73(13) . . ?
C10 C11 C17 130.77(14) . . ?
C10 C11 S1 110.50(12) . . ?
C17 C11 S1 118.73(11) . . ?
C13 C12 C10 130.03(14) . . ?
C13 C12 S2 109.71(11) . . ?
C10 C12 S2 120.17(11) . . ?
C12 C13 C14 113.88(14) . . ?
C12 C13 H13 123.1 . . ?
C14 C13 H13 123.1 . . ?
C15 C14 C13 113.12(14) . . ?
C15 C14 H14 123.4 . . ?
C13 C14 H14 123.4 . . ?
C14 C15 C16 128.43(16) . . ?
C14 C15 S2 110.18(12) . . ?
C16 C15 S2 121.38(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.00(15) . . ?
C18 C17 C11 120.36(14) . . ?
C22 C17 C11 121.62(14) . . ?
C19 C18 C17 120.59(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.66(16) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 117.55(15) . . ?
C19 C20 C23 121.36(17) . . ?
C21 C20 C23 121.08(17) . . ?
C22 C21 C20 121.41(16) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C17 120.76(15) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 S3 C34 93.27(7) . . ?
C35 S4 C38 93.21(7) . . ?
N2 C24 C25 178.01(19) . . ?
C30 C25 C26 119.81(15) . . ?
C30 C25 C24 119.50(15) . . ?
C26 C25 C24 120.68(14) . . ?
C27 C26 C25 119.22(15) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.50(15) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 118.24(14) . . ?
C27 C28 C31 121.45(14) . . ?
C29 C28 C31 120.30(13) . . ?
C30 C29 C28 120.45(14) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.74(15) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C28 129.21(14) . . ?
C32 C31 S3 109.84(11) . . ?
C28 C31 S3 120.95(11) . . ?
C31 C32 C33 114.08(13) . . ?
C31 C32 H32 123.0 . . ?
C33 C32 H32 123.0 . . ?
C34 C33 C32 112.50(13) . . ?
C34 C33 C35 127.13(13) . . ?
C32 C33 C35 120.20(13) . . ?
C33 C34 C40 131.70(13) . . ?
C33 C34 S3 110.30(11) . . ?
C40 C34 S3 117.82(10) . . ?
C36 C35 C33 127.67(14) . . ?
C36 C35 S4 109.81(11) . . ?
C33 C35 S4 122.11(11) . . ?
C35 C36 C37 113.23(15) . . ?
C35 C36 H36 123.4 . . ?
C37 C36 H36 123.4 . . ?
C38 C37 C36 113.87(14) . . ?
C38 C37 H37 123.1 . . ?
C36 C37 H37 123.1 . . ?
C37 C38 C39 128.94(14) . . ?
C37 C38 S4 109.87(11) . . ?
C39 C38 S4 121.19(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 117.50(14) . . ?
C45 C40 C34 122.95(13) . . ?
C41 C40 C34 119.54(13) . . ?
C42 C41 C40 121.01(15) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 121.22(14) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 118.10(14) . . ?
C44 C43 C46 121.47(15) . . ?
C42 C43 C46 120.43(15) . . ?
C45 C44 C43 121.07(15) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C40 121.06(14) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C54 S5 C57 93.24(7) . . ?
C58 S6 C61 93.06(7) . . ?
N3 C47 C48 178.27(19) . . ?
C49 C48 C53 119.88(15) . . ?
C49 C48 C47 120.14(14) . . ?
C53 C48 C47 119.97(14) . . ?
C50 C49 C48 119.42(14) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 121.59(14) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C52 C51 C50 118.06(14) . . ?
C52 C51 C54 120.69(13) . . ?
C50 C51 C54 121.23(13) . . ?
C53 C52 C51 120.84(14) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C48 120.18(15) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
C55 C54 C51 129.03(13) . . ?
C55 C54 S5 110.12(11) . . ?
C51 C54 S5 120.81(11) . . ?
C54 C55 C56 113.74(13) . . ?
C54 C55 H55 123.1 . . ?
C56 C55 H55 123.1 . . ?
C57 C56 C55 112.76(13) . . ?
C57 C56 C58 125.28(13) . . ?
C55 C56 C58 121.66(13) . . ?
C56 C57 C63 131.49(13) . . ?
C56 C57 S5 110.13(11) . . ?
C63 C57 S5 118.34(11) . . ?
C59 C58 C56 127.84(14) . . ?
C59 C58 S6 109.82(11) . . ?
C56 C58 S6 122.26(11) . . ?
C58 C59 C60 113.60(15) . . ?
C58 C59 H59 123.2 . . ?
C60 C59 H59 123.2 . . ?
C61 C60 C59 113.85(14) . . ?
C61 C60 H60 123.1 . . ?
C59 C60 H60 123.1 . . ?
C60 C61 C62 128.74(15) . . ?
C60 C61 S6 109.66(11) . . ?
C62 C61 S6 121.58(12) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 117.61(14) . . ?
C68 C63 C57 122.74(13) . . ?
C64 C63 C57 119.64(13) . . ?
C65 C64 C63 121.05(15) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 121.34(15) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C67 117.63(14) . . ?
C65 C66 C69 120.96(15) . . ?
C67 C66 C69 121.40(16) . . ?
C68 C67 C66 121.59(15) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C63 120.76(14) . . ?
C67 C68 H68 119.6 . . ?
C63 C68 H68 119.6 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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
C7 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C3 C4 176.91(16) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C3 C4 C5 C8 -178.94(15) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C8 C5 C6 C7 178.67(16) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C1 C2 C7 C6 -177.19(17) . . . . ?
C4 C5 C8 C9 172.15(16) . . . . ?
C6 C5 C8 C9 -8.4(2) . . . . ?
C4 C5 C8 S1 -9.3(2) . . . . ?
C6 C5 C8 S1 170.17(12) . . . . ?
C11 S1 C8 C9 0.45(12) . . . . ?
C11 S1 C8 C5 -178.38(12) . . . . ?
C5 C8 C9 C10 177.58(14) . . . . ?
S1 C8 C9 C10 -1.15(17) . . . . ?
C8 C9 C10 C11 1.46(19) . . . . ?
C8 C9 C10 C12 -174.19(13) . . . . ?
C9 C10 C11 C17 179.05(14) . . . . ?
C12 C10 C11 C17 -5.5(3) . . . . ?
C9 C10 C11 S1 -1.05(16) . . . . ?
C12 C10 C11 S1 174.37(12) . . . . ?
C8 S1 C11 C10 0.35(12) . . . . ?
C8 S1 C11 C17 -179.73(12) . . . . ?
C11 C10 C12 C13 -44.3(3) . . . . ?
C9 C10 C12 C13 130.66(18) . . . . ?
C11 C10 C12 S2 139.44(14) . . . . ?
C9 C10 C12 S2 -45.55(19) . . . . ?
C15 S2 C12 C13 -0.31(13) . . . . ?
C15 S2 C12 C10 176.61(13) . . . . ?
C10 C12 C13 C14 -176.31(15) . . . . ?
S2 C12 C13 C14 0.22(19) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C16 -179.27(18) . . . . ?
C13 C14 C15 S2 -0.26(19) . . . . ?
C12 S2 C15 C14 0.33(13) . . . . ?
C12 S2 C15 C16 179.42(16) . . . . ?
C10 C11 C17 C18 147.70(16) . . . . ?
S1 C11 C17 C18 -32.20(19) . . . . ?
C10 C11 C17 C22 -34.0(2) . . . . ?
S1 C11 C17 C22 146.09(12) . . . . ?
C22 C17 C18 C19 1.0(2) . . . . ?
C11 C17 C18 C19 179.36(14) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C18 C19 C20 C23 179.68(16) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C23 C20 C21 C22 179.49(15) . . . . ?
C20 C21 C22 C17 1.0(2) . . . . ?
C18 C17 C22 C21 -1.8(2) . . . . ?
C11 C17 C22 C21 179.85(14) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
C24 C25 C26 C27 178.03(17) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C29 1.7(3) . . . . ?
C26 C27 C28 C31 -178.99(16) . . . . ?
C27 C28 C29 C30 -1.7(3) . . . . ?
C31 C28 C29 C30 178.98(16) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C26 C25 C30 C29 1.3(3) . . . . ?
C24 C25 C30 C29 -178.03(17) . . . . ?
C27 C28 C31 C32 173.26(16) . . . . ?
C29 C28 C31 C32 -7.4(3) . . . . ?
C27 C28 C31 S3 -6.8(2) . . . . ?
C29 C28 C31 S3 172.53(13) . . . . ?
C34 S3 C31 C32 0.73(12) . . . . ?
C34 S3 C31 C28 -179.22(12) . . . . ?
C28 C31 C32 C33 179.07(14) . . . . ?
S3 C31 C32 C33 -0.87(17) . . . . ?
C31 C32 C33 C34 0.58(19) . . . . ?
C31 C32 C33 C35 -175.05(13) . . . . ?
C32 C33 C34 C40 -174.84(15) . . . . ?
C35 C33 C34 C40 0.4(3) . . . . ?
C32 C33 C34 S3 -0.01(16) . . . . ?
C35 C33 C34 S3 175.25(12) . . . . ?
C31 S3 C34 C33 -0.41(12) . . . . ?
C31 S3 C34 C40 175.23(11) . . . . ?
C34 C33 C35 C36 -100.1(2) . . . . ?
C32 C33 C35 C36 74.9(2) . . . . ?
C34 C33 C35 S4 88.09(17) . . . . ?
C32 C33 C35 S4 -96.98(15) . . . . ?
C38 S4 C35 C36 1.12(13) . . . . ?
C38 S4 C35 C33 174.28(12) . . . . ?
C33 C35 C36 C37 -173.74(15) . . . . ?
S4 C35 C36 C37 -1.07(19) . . . . ?
C35 C36 C37 C38 0.4(2) . . . . ?
C36 C37 C38 C39 -179.98(16) . . . . ?
C36 C37 C38 S4 0.44(19) . . . . ?
C35 S4 C38 C37 -0.90(13) . . . . ?
C35 S4 C38 C39 179.49(13) . . . . ?
C33 C34 C40 C45 -32.8(2) . . . . ?
S3 C34 C40 C45 152.72(12) . . . . ?
C33 C34 C40 C41 146.59(16) . . . . ?
S3 C34 C40 C41 -27.93(18) . . . . ?
C45 C40 C41 C42 0.4(2) . . . . ?
C34 C40 C41 C42 -179.01(13) . . . . ?
C40 C41 C42 C43 1.3(2) . . . . ?
C41 C42 C43 C44 -2.1(2) . . . . ?
C41 C42 C43 C46 177.24(15) . . . . ?
C42 C43 C44 C45 1.3(2) . . . . ?
C46 C43 C44 C45 -178.04(14) . . . . ?
C43 C44 C45 C40 0.3(2) . . . . ?
C41 C40 C45 C44 -1.2(2) . . . . ?
C34 C40 C45 C44 178.19(13) . . . . ?
C53 C48 C49 C50 -1.5(3) . . . . ?
C47 C48 C49 C50 177.34(16) . . . . ?
C48 C49 C50 C51 -0.1(3) . . . . ?
C49 C50 C51 C52 1.7(2) . . . . ?
C49 C50 C51 C54 180.00(15) . . . . ?
C50 C51 C52 C53 -1.8(3) . . . . ?
C54 C51 C52 C53 179.94(16) . . . . ?
C51 C52 C53 C48 0.2(3) . . . . ?
C49 C48 C53 C52 1.5(3) . . . . ?
C47 C48 C53 C52 -177.40(17) . . . . ?
C52 C51 C54 C55 -14.8(2) . . . . ?
C50 C51 C54 C55 166.92(15) . . . . ?
C52 C51 C54 S5 162.74(13) . . . . ?
C50 C51 C54 S5 -15.5(2) . . . . ?
C57 S5 C54 C55 0.84(12) . . . . ?
C57 S5 C54 C51 -177.17(12) . . . . ?
C51 C54 C55 C56 176.59(14) . . . . ?
S5 C54 C55 C56 -1.21(16) . . . . ?
C54 C55 C56 C57 1.05(18) . . . . ?
C54 C55 C56 C58 -172.88(13) . . . . ?
C55 C56 C57 C63 -177.95(14) . . . . ?
C58 C56 C57 C63 -4.3(3) . . . . ?
C55 C56 C57 S5 -0.38(16) . . . . ?
C58 C56 C57 S5 173.29(12) . . . . ?
C54 S5 C57 C56 -0.26(11) . . . . ?
C54 S5 C57 C63 177.68(12) . . . . ?
C57 C56 C58 C59 -80.3(2) . . . . ?
C55 C56 C58 C59 92.9(2) . . . . ?
C57 C56 C58 S6 103.52(16) . . . . ?
C55 C56 C58 S6 -83.34(17) . . . . ?
C61 S6 C58 C59 0.76(13) . . . . ?
C61 S6 C58 C56 177.59(13) . . . . ?
C56 C58 C59 C60 -177.34(15) . . . . ?
S6 C58 C59 C60 -0.73(19) . . . . ?
C58 C59 C60 C61 0.3(2) . . . . ?
C59 C60 C61 C62 -178.01(18) . . . . ?
C59 C60 C61 S6 0.3(2) . . . . ?
C58 S6 C61 C60 -0.61(13) . . . . ?
C58 S6 C61 C62 177.84(15) . . . . ?
C56 C57 C63 C68 -31.3(2) . . . . ?
S5 C57 C63 C68 151.32(12) . . . . ?
C56 C57 C63 C64 149.60(16) . . . . ?
S5 C57 C63 C64 -27.81(18) . . . . ?
C68 C63 C64 C65 -0.5(2) . . . . ?
C57 C63 C64 C65 178.65(14) . . . . ?
C63 C64 C65 C66 1.4(2) . . . . ?
C64 C65 C66 C67 -1.5(2) . . . . ?
C64 C65 C66 C69 179.74(15) . . . . ?
C65 C66 C67 C68 0.7(2) . . . . ?
C69 C66 C67 C68 179.48(15) . . . . ?
C66 C67 C68 C63 0.1(2) . . . . ?
C64 C63 C68 C67 -0.2(2) . . . . ?
C57 C63 C68 C67 -179.39(13) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_LL401
_database_code_depnum_ccdc_archive 'CCDC 2217431'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Univ Rennes
France
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 25 octobre 2022                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H16 S2'
_chemical_formula_sum            'C22 H16 S2'
_chemical_formula_weight         344.47
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   17.7971(18)
_cell_length_b                   7.1039(8)
_cell_length_c                   27.123(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.179(4)
_cell_angle_gamma                90
_cell_volume                     3375.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3987
_cell_measurement_theta_min      2.3273
_cell_measurement_theta_max      27.3773
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0404959
_diffrn_orient_matrix_UB_21      0.0398767
_diffrn_orient_matrix_UB_31      -0.0058723
_diffrn_orient_matrix_UB_12      0.0630284
_diffrn_orient_matrix_UB_22      0.0785092
_diffrn_orient_matrix_UB_32      0.0984778
_diffrn_orient_matrix_UB_13      0.0154176
_diffrn_orient_matrix_UB_23      0.0211949
_diffrn_orient_matrix_UB_33      -0.0267648


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       board
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1440
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.991

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.1-1        #
# Number of scans            :        3                                        #
# Total number of frames [*] :      329                                        #
# Total length of scans  [*] :   329.00 (deg.)                                 #
# Rotation speed         [*] :    50.00 sec./deg.                              #
# Total exposition time  [*] :      4 h  34.2 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     5.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Phi     50.0  1.00    34.0   232  232.0    0.1  270.3  212.0   24.0 150.0 #
#  3 Omega   50.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0518
_diffrn_reflns_av_r_equivalents  0.0733
_diffrn_reflns_number            20222
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             3870
_reflns_number_gt                3024
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+4.8900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3870
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.057

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.42045(15) 1.2077(4) 0.30548(10) 0.0368(6) Uani 1 1 d . . . . .
H1A H 0.469444 1.242436 0.296281 0.055 Uiso 1 1 calc R U . . .
H1B H 0.403249 1.309077 0.325334 0.055 Uiso 1 1 calc R U . . .
H1C H 0.382512 1.187800 0.275045 0.055 Uiso 1 1 calc R U . . .
C2 C 0.42985(14) 1.0298(3) 0.33578(8) 0.0289(5) Uani 1 1 d . . . . .
C3 C 0.48658(13) 0.9029(3) 0.34011(8) 0.0256(5) Uani 1 1 d . . . . .
H3 H 0.529405 0.915938 0.323865 0.031 Uiso 1 1 calc R U . . .
C4 C 0.47650(12) 0.7454(3) 0.37163(8) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.40982(12) 0.7591(3) 0.39047(8) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.38553(12) 0.6237(3) 0.42426(8) 0.0227(5) Uani 1 1 d . . . . .
C7 C 0.31790(13) 0.6493(3) 0.44368(8) 0.0278(5) Uani 1 1 d . . . . .
H7 H 0.286784 0.756198 0.433839 0.033 Uiso 1 1 calc R U . . .
C8 C 0.29629(14) 0.5223(4) 0.47656(9) 0.0320(6) Uani 1 1 d . . . . .
H8 H 0.250259 0.540451 0.489121 0.038 Uiso 1 1 calc R U . . .
C9 C 0.34195(14) 0.3672(4) 0.49139(9) 0.0327(6) Uani 1 1 d . . . . .
H9 H 0.327412 0.279959 0.514521 0.039 Uiso 1 1 calc R U . . .
C10 C 0.40822(13) 0.3387(3) 0.47285(8) 0.0286(5) Uani 1 1 d . . . . .
H10 H 0.438723 0.231530 0.483508 0.034 Uiso 1 1 calc R U . . .
C11 C 0.43192(12) 0.4642(3) 0.43851(7) 0.0229(5) Uani 1 1 d . . . . .
C12 C 0.50173(12) 0.4397(3) 0.41765(8) 0.0226(5) Uani 1 1 d . . . . .
C13 C 0.55266(12) 0.2909(3) 0.42453(8) 0.0241(5) Uani 1 1 d . . . . .
C14 C 0.55510(14) 0.1125(3) 0.45420(8) 0.0292(5) Uani 1 1 d . . . . .
H14A H 0.563275 0.142568 0.490011 0.044 Uiso 1 1 calc R U . . .
H14B H 0.596983 0.033103 0.447171 0.044 Uiso 1 1 calc R U . . .
H14C H 0.506627 0.045111 0.444825 0.044 Uiso 1 1 calc R U . . .
C15 C 0.52453(12) 0.5818(3) 0.38482(8) 0.0220(5) Uani 1 1 d . . . . .
C16 C 0.59152(12) 0.5403(3) 0.36861(8) 0.0243(5) Uani 1 1 d . . . . .
C17 C 0.63310(12) 0.6482(3) 0.33493(8) 0.0244(5) Uani 1 1 d . . . . .
C18 C 0.61953(13) 0.6129(3) 0.28364(8) 0.0282(5) Uani 1 1 d . . . . .
H18 H 0.584200 0.517860 0.270265 0.034 Uiso 1 1 calc R U . . .
C19 C 0.65698(14) 0.7150(3) 0.25202(9) 0.0312(5) Uani 1 1 d . . . . .
H19 H 0.647216 0.689996 0.217062 0.037 Uiso 1 1 calc R U . . .
C20 C 0.70837(14) 0.8527(4) 0.27097(9) 0.0352(6) Uani 1 1 d . . . . .
H20 H 0.734023 0.922917 0.249160 0.042 Uiso 1 1 calc R U . . .
C21 C 0.72253(15) 0.8887(4) 0.32176(10) 0.0406(6) Uani 1 1 d . . . . .
H21 H 0.757722 0.984418 0.334850 0.049 Uiso 1 1 calc R U . . .
C22 C 0.68547(14) 0.7852(4) 0.35394(9) 0.0335(6) Uani 1 1 d . . . . .
H22 H 0.696182 0.808704 0.388963 0.040 Uiso 1 1 calc R U . . .
S1 S 0.36027(3) 0.96365(9) 0.37010(2) 0.02886(15) Uani 1 1 d . . . . .
S2 S 0.62529(3) 0.32660(8) 0.39163(2) 0.02766(15) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C2 1.500(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.343(3) . ?
C2 S1 1.740(2) . ?
C3 C4 1.438(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 C15 1.449(3) . ?
C5 C6 1.446(3) . ?
C5 S1 1.738(2) . ?
C6 C7 1.408(3) . ?
C6 C11 1.415(3) . ?
C7 C8 1.371(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.464(3) . ?
C12 C13 1.383(3) . ?
C12 C15 1.451(3) . ?
C13 C14 1.497(3) . ?
C13 S2 1.715(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.374(3) . ?
C16 C17 1.486(3) . ?
C16 S2 1.710(2) . ?
C17 C22 1.383(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 128.5(2) . . ?
C3 C2 S1 111.51(18) . . ?
C1 C2 S1 119.96(18) . . ?
C2 C3 C4 113.8(2) . . ?
C2 C3 H3 123.1 . . ?
C4 C3 H3 123.1 . . ?
C5 C4 C3 111.8(2) . . ?
C5 C4 C15 118.4(2) . . ?
C3 C4 C15 129.8(2) . . ?
C4 C5 C6 124.2(2) . . ?
C4 C5 S1 111.33(17) . . ?
C6 C5 S1 124.45(16) . . ?
C7 C6 C11 119.8(2) . . ?
C7 C6 C5 121.5(2) . . ?
C11 C6 C5 118.71(19) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.7(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 117.4(2) . . ?
C10 C11 C12 123.7(2) . . ?
C6 C11 C12 118.95(19) . . ?
C13 C12 C15 111.54(19) . . ?
C13 C12 C11 128.3(2) . . ?
C15 C12 C11 120.2(2) . . ?
C12 C13 C14 132.5(2) . . ?
C12 C13 S2 110.66(16) . . ?
C14 C13 S2 116.87(17) . . ?
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 . . ?
C16 C15 C4 126.9(2) . . ?
C16 C15 C12 113.5(2) . . ?
C4 C15 C12 119.53(19) . . ?
C15 C16 C17 129.8(2) . . ?
C15 C16 S2 110.05(16) . . ?
C17 C16 S2 120.09(16) . . ?
C22 C17 C18 119.1(2) . . ?
C22 C17 C16 120.6(2) . . ?
C18 C17 C16 120.3(2) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.0(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C5 S1 C2 91.54(11) . . ?
C16 S2 C13 94.18(11) . . ?

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
C1 C2 C3 C4 -178.6(2) . . . . ?
S1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C15 179.5(2) . . . . ?
C3 C4 C5 C6 -178.4(2) . . . . ?
C15 C4 C5 C6 2.3(3) . . . . ?
C3 C4 C5 S1 -0.4(2) . . . . ?
C15 C4 C5 S1 -179.63(16) . . . . ?
C4 C5 C6 C7 177.7(2) . . . . ?
S1 C5 C6 C7 -0.1(3) . . . . ?
C4 C5 C6 C11 -1.2(3) . . . . ?
S1 C5 C6 C11 -179.03(16) . . . . ?
C11 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C8 -178.5(2) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C6 1.1(3) . . . . ?
C9 C10 C11 C12 -179.8(2) . . . . ?
C7 C6 C11 C10 -1.2(3) . . . . ?
C5 C6 C11 C10 177.70(19) . . . . ?
C7 C6 C11 C12 179.62(19) . . . . ?
C5 C6 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 4.4(4) . . . . ?
C6 C11 C12 C13 -176.5(2) . . . . ?
C10 C11 C12 C15 -176.2(2) . . . . ?
C6 C11 C12 C15 2.9(3) . . . . ?
C15 C12 C13 C14 -179.9(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C15 C12 C13 S2 0.0(2) . . . . ?
C11 C12 C13 S2 179.41(18) . . . . ?
C5 C4 C15 C16 177.8(2) . . . . ?
C3 C4 C15 C16 -1.3(4) . . . . ?
C5 C4 C15 C12 -0.7(3) . . . . ?
C3 C4 C15 C12 -179.8(2) . . . . ?
C13 C12 C15 C16 -1.1(3) . . . . ?
C11 C12 C15 C16 179.40(19) . . . . ?
C13 C12 C15 C4 177.62(19) . . . . ?
C11 C12 C15 C4 -1.9(3) . . . . ?
C4 C15 C16 C17 1.1(4) . . . . ?
C12 C15 C16 C17 179.7(2) . . . . ?
C4 C15 C16 S2 -176.90(18) . . . . ?
C12 C15 C16 S2 1.7(2) . . . . ?
C15 C16 C17 C22 87.3(3) . . . . ?
S2 C16 C17 C22 -94.8(3) . . . . ?
C15 C16 C17 C18 -92.5(3) . . . . ?
S2 C16 C17 C18 85.4(2) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 178.8(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C18 C17 C22 C21 1.5(4) . . . . ?
C16 C17 C22 C21 -178.3(2) . . . . ?
C20 C21 C22 C17 -1.3(4) . . . . ?
C4 C5 S1 C2 0.26(18) . . . . ?
C6 C5 S1 C2 178.31(19) . . . . ?
C3 C2 S1 C5 -0.09(19) . . . . ?
C1 C2 S1 C5 178.6(2) . . . . ?
C15 C16 S2 C13 -1.48(18) . . . . ?
C17 C16 S2 C13 -179.74(19) . . . . ?
C12 C13 S2 C16 0.87(18) . . . . ?
C14 C13 S2 C16 -179.26(18) . . . . ?

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#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


