# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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_0314-cjh-3
_database_code_depnum_ccdc_archive 'CCDC 1412263'

_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-16
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H68 N2 S2'
_chemical_formula_sum            'C46 H68 N2 S2'
_chemical_formula_weight         713.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
_chemical_oxdiff_usercomment     CHNO
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   5.51930(13)
_cell_length_b                   8.7116(2)
_cell_length_c                   23.1468(6)
_cell_angle_alpha                84.894(2)
_cell_angle_beta                 88.701(2)
_cell_angle_gamma                72.509(2)
_cell_volume                     1057.26(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3960
_cell_measurement_theta_min      3.8590
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8615
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.46
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8673
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   26.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   57.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   83.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   77.0000    0.0000 188

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   57.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -99.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   44.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -77.0000 -120.0000 188

#__ type_ start__ end____ width___ exp.time_
  5 omega  -40.00   46.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -19.0000   60.0000 172

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   92.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  178.0000   90.0000 114
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0098350000
_diffrn_orient_matrix_UB_12      0.0597447000
_diffrn_orient_matrix_UB_13      -0.0234750000
_diffrn_orient_matrix_UB_21      0.0218713000
_diffrn_orient_matrix_UB_22      0.0533308000
_diffrn_orient_matrix_UB_23      0.0193006000
_diffrn_orient_matrix_UB_31      0.1325930000
_diffrn_orient_matrix_UB_32      -0.0304716000
_diffrn_orient_matrix_UB_33      -0.0047909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3654
_reflns_number_total             4291
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1018P)²+0.5124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1941
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.78841(12) 0.87107(7) 0.03308(3) 0.0417(2) Uani 1 1 d . . .
N1 N 0.8595(4) 0.3484(2) 0.08695(8) 0.0341(4) Uani 1 1 d . . .
C1 C 0.4593(4) 0.6612(3) -0.02103(9) 0.0324(5) Uani 1 1 d . . .
H1 H 0.4330 0.7685 -0.0348 0.039 Uiso 1 1 calc R . .
C2 C 0.6400(4) 0.5915(3) 0.02232(9) 0.0309(5) Uani 1 1 d . . .
C3 C 0.6822(4) 0.4269(3) 0.04403(9) 0.0317(5) Uani 1 1 d . . .
C4 C 0.9990(4) 0.4274(3) 0.10880(9) 0.0332(5) Uani 1 1 d . . .
C5 C 0.9721(4) 0.5938(3) 0.09055(9) 0.0333(5) Uani 1 1 d . . .
C6 C 1.1086(5) 0.6979(3) 0.10930(10) 0.0396(5) Uani 1 1 d . . .
H6 H 1.2384 0.6652 0.1368 0.048 Uiso 1 1 calc R . .
C7 C 1.0268(5) 0.8482(3) 0.08251(11) 0.0445(6) Uani 1 1 d . . .
H7 H 1.0927 0.9310 0.0900 0.053 Uiso 1 1 calc R . .
C8 C 0.7924(4) 0.6734(3) 0.04845(9) 0.0321(5) Uani 1 1 d . . .
C9 C 1.1951(4) 0.3402(3) 0.15501(10) 0.0365(5) Uani 1 1 d . . .
H9 H 1.3502 0.3690 0.1448 0.044 Uiso 1 1 calc R . .
C10 C 1.2643(5) 0.1562(3) 0.15526(11) 0.0393(5) Uani 1 1 d . . .
H10A H 1.1205 0.1223 0.1697 0.047 Uiso 1 1 calc R . .
H10B H 1.2950 0.1272 0.1157 0.047 Uiso 1 1 calc R . .
C11 C 1.4980(5) 0.0639(3) 0.19212(13) 0.0497(7) Uani 1 1 d . . .
H11A H 1.6480 0.0804 0.1732 0.060 Uiso 1 1 calc R . .
H11B H 1.4829 0.1085 0.2295 0.060 Uiso 1 1 calc R . .
C12 C 1.5339(6) -0.1166(3) 0.20197(13) 0.0535(7) Uani 1 1 d . . .
H12A H 1.5336 -0.1587 0.1646 0.064 Uiso 1 1 calc R . .
H12B H 1.6996 -0.1687 0.2195 0.064 Uiso 1 1 calc R . .
C13 C 1.3343(6) -0.1628(4) 0.24011(13) 0.0614(8) Uani 1 1 d . . .
H13A H 1.1683 -0.1082 0.2232 0.074 Uiso 1 1 calc R . .
H13B H 1.3620 -0.2781 0.2398 0.074 Uiso 1 1 calc R . .
C14 C 1.3318(8) -0.1231(6) 0.30218(17) 0.0828(11) Uani 1 1 d . . .
H14A H 1.3080 -0.0083 0.3028 0.099 Uiso 1 1 calc R . .
H14B H 1.4954 -0.1806 0.3198 0.099 Uiso 1 1 calc R . .
C15 C 1.1250(11) -0.1670(8) 0.3378(2) 0.1180(18) Uani 1 1 d U . .
H15A H 0.9619 -0.1122 0.3195 0.142 Uiso 1 1 calc R . .
H15B H 1.1519 -0.2823 0.3382 0.142 Uiso 1 1 calc R . .
C16 C 1.118(2) -0.1233(16) 0.3981(5) 0.234(4) Uani 1 1 d U . .
H16A H 1.0931 -0.0081 0.3979 0.281 Uiso 1 1 calc R . .
H16B H 1.2796 -0.1797 0.4169 0.281 Uiso 1 1 calc R . .
C17 C 0.871(3) -0.174(2) 0.4376(6) 0.354(8) Uani 1 1 d U . .
H17A H 0.7798 -0.2200 0.4127 0.532 Uiso 1 1 calc R . .
H17B H 0.7567 -0.0782 0.4517 0.532 Uiso 1 1 calc R . .
H17C H 0.9416 -0.2506 0.4697 0.532 Uiso 1 1 calc R . .
C18 C 0.4326(15) 0.3219(13) 0.4342(3) 0.199(4) Uani 1 1 d U . .
H18A H 0.2674 0.3892 0.4214 0.299 Uiso 1 1 calc R . .
H18B H 0.4512 0.3286 0.4749 0.299 Uiso 1 1 calc R . .
H18C H 0.4511 0.2120 0.4271 0.299 Uiso 1 1 calc R . .
C19 C 0.6347(12) 0.3784(9) 0.4011(2) 0.128(2) Uani 1 1 d U . .
H19A H 0.6013 0.4930 0.4048 0.153 Uiso 1 1 calc R . .
H19B H 0.7984 0.3228 0.4190 0.153 Uiso 1 1 calc R . .
C20 C 0.6506(9) 0.3515(7) 0.33830(17) 0.1047(16) Uani 1 1 d . . .
H20A H 0.6801 0.2372 0.3348 0.126 Uiso 1 1 calc R . .
H20B H 0.4874 0.4087 0.3205 0.126 Uiso 1 1 calc R . .
C21 C 0.8498(8) 0.4030(6) 0.30517(15) 0.0792(11) Uani 1 1 d . . .
H21A H 1.0100 0.3552 0.3256 0.095 Uiso 1 1 calc R . .
H21B H 0.8094 0.5193 0.3052 0.095 Uiso 1 1 calc R . .
C22 C 0.8869(6) 0.3602(5) 0.24259(13) 0.0622(8) Uani 1 1 d . . .
H22A H 0.9119 0.2454 0.2415 0.075 Uiso 1 1 calc R . .
H22B H 0.7347 0.4179 0.2204 0.075 Uiso 1 1 calc R . .
C23 C 1.1117(5) 0.4022(3) 0.21493(11) 0.0448(6) Uani 1 1 d . . .
H23A H 1.2552 0.3600 0.2413 0.054 Uiso 1 1 calc R . .
H23B H 1.0724 0.5189 0.2111 0.054 Uiso 1 1 calc R . .


_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 C7 1.718(3) . ?
S1 C8 1.720(2) . ?
N1 C3 1.390(3) . ?
N1 C4 1.311(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(3) . ?
C1 C3 1.391(3) 2_665 ?
C2 C3 1.428(3) . ?
C2 C8 1.430(3) . ?
C3 C1 1.391(3) 2_665 ?
C4 C5 1.438(3) . ?
C4 C9 1.519(3) . ?
C5 C6 1.440(3) . ?
C5 C8 1.387(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.347(4) . ?
C7 H7 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.531(3) . ?
C9 C23 1.543(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.530(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.522(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.514(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.475(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.768(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C19 1.516(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.489(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.481(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.522(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

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
C7 S1 C8 91.43(11) . . ?
C4 N1 C3 119.2(2) . . ?
C2 C1 H1 119.4 . . ?
C3 C1 H1 119.4 2_665 . ?
C3 C1 C2 121.2(2) 2_665 . ?
C1 C2 C3 120.0(2) . . ?
C1 C2 C8 124.8(2) . . ?
C3 C2 C8 115.2(2) . . ?
N1 C3 C1 117.7(2) . 2_665 ?
N1 C3 C2 123.6(2) . . ?
C1 C3 C2 118.8(2) 2_665 . ?
N1 C4 C5 122.2(2) . . ?
N1 C4 C9 118.9(2) . . ?
C5 C4 C9 118.90(19) . . ?
C4 C5 C6 129.7(2) . . ?
C8 C5 C4 118.9(2) . . ?
C8 C5 C6 111.5(2) . . ?
C5 C6 H6 123.8 . . ?
C7 C6 C5 112.4(2) . . ?
C7 C6 H6 123.8 . . ?
S1 C7 H7 123.5 . . ?
C6 C7 S1 113.01(19) . . ?
C6 C7 H7 123.5 . . ?
C2 C8 S1 127.25(18) . . ?
C5 C8 S1 111.72(16) . . ?
C5 C8 C2 121.0(2) . . ?
C4 C9 H9 106.6 . . ?
C4 C9 C10 112.35(18) . . ?
C4 C9 C23 110.9(2) . . ?
C10 C9 H9 106.6 . . ?
C10 C9 C23 113.3(2) . . ?
C23 C9 H9 106.6 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.1(2) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.6(2) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.0(2) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.1(3) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C15 113.0(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.8(6) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.1(9) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.7(5) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 C19 115.8(4) . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C20 C21 C22 116.4(3) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.0(3) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C9 C23 H23A 108.1 . . ?
C9 C23 H23B 108.1 . . ?
C22 C23 C9 116.8(2) . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?

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
N1 C4 C5 C6 -179.5(2) . . . . ?
N1 C4 C5 C8 0.0(3) . . . . ?
N1 C4 C9 C10 19.4(3) . . . . ?
N1 C4 C9 C23 -108.6(2) . . . . ?
C1 C2 C3 N1 179.7(2) . . . . ?
C1 C2 C3 C1 0.1(4) . . . 2_665 ?
C1 C2 C8 S1 0.1(3) . . . . ?
C1 C2 C8 C5 -178.6(2) . . . . ?
C3 N1 C4 C5 1.1(3) . . . . ?
C3 N1 C4 C9 -179.08(19) . . . . ?
C3 C1 C2 C3 -0.1(4) 2_665 . . . ?
C3 C1 C2 C8 -179.7(2) 2_665 . . . ?
C3 C2 C8 S1 -179.49(16) . . . . ?
C3 C2 C8 C5 1.8(3) . . . . ?
C4 N1 C3 C1 178.8(2) . . . 2_665 ?
C4 N1 C3 C2 -0.7(3) . . . . ?
C4 C5 C6 C7 -179.2(2) . . . . ?
C4 C5 C8 S1 179.58(16) . . . . ?
C4 C5 C8 C2 -1.5(3) . . . . ?
C4 C9 C10 C11 168.1(2) . . . . ?
C4 C9 C23 C22 69.2(3) . . . . ?
C5 C4 C9 C10 -160.7(2) . . . . ?
C5 C4 C9 C23 71.3(3) . . . . ?
C5 C6 C7 S1 -1.0(3) . . . . ?
C6 C5 C8 S1 -0.8(3) . . . . ?
C6 C5 C8 C2 178.10(19) . . . . ?
C7 S1 C8 C2 -178.6(2) . . . . ?
C7 S1 C8 C5 0.19(18) . . . . ?
C8 S1 C7 C6 0.5(2) . . . . ?
C8 C2 C3 N1 -0.7(3) . . . . ?
C8 C2 C3 C1 179.74(19) . . . 2_665 ?
C8 C5 C6 C7 1.2(3) . . . . ?
C9 C4 C5 C6 0.6(4) . . . . ?
C9 C4 C5 C8 -179.8(2) . . . . ?
C9 C10 C11 C12 168.4(2) . . . . ?
C10 C9 C23 C22 -58.2(3) . . . . ?
C10 C11 C12 C13 -68.2(3) . . . . ?
C11 C12 C13 C14 -65.1(4) . . . . ?
C12 C13 C14 C15 178.3(4) . . . . ?
C13 C14 C15 C16 -178.2(6) . . . . ?
C14 C15 C16 C17 179.1(8) . . . . ?
C18 C19 C20 C21 -178.9(6) . . . . ?
C19 C20 C21 C22 173.7(5) . . . . ?
C20 C21 C22 C23 -173.9(4) . . . . ?
C21 C22 C23 C9 170.5(3) . . . . ?
C23 C9 C10 C11 -65.2(3) . . . . ?

