# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RM211
_database_code_depnum_ccdc_archive 'CCDC 1847593'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 N3 S2'
_chemical_formula_weight         675.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6932(3)
_cell_length_b                   9.9070(2)
_cell_length_c                   22.3507(6)
_cell_angle_alpha                88.016(2)
_cell_angle_beta                 83.522(3)
_cell_angle_gamma                83.631(2)
_cell_volume                     1681.75(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7492
_cell_measurement_theta_min      4.8760
_cell_measurement_theta_max      71.1500

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.727
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_T_min  0.42833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_reflns_number            10875
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.982
_diffrn_reflns_theta_max         71.221
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6398
_reflns_number_gt                6084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+0.3016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6398
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.17793(6) -0.48370(5) 0.22892(2) 0.05346(14) Uani 1 1 d . . . . .
S2 S -0.03475(6) -0.94169(5) 0.60854(2) 0.06219(16) Uani 1 1 d . . . . .
N1 N 0.14377(18) -0.53747(14) 0.29768(6) 0.0491(3) Uani 1 1 d . . . . .
N2 N 0.33210(18) -0.38830(14) 0.23390(6) 0.0476(3) Uani 1 1 d . . . . .
N3 N -0.28014(19) -0.89026(15) 0.53813(6) 0.0519(3) Uani 1 1 d . . . . .
C1 C -0.2236(2) -1.02070(17) 0.62505(8) 0.0510(4) Uani 1 1 d . . . . .
C2 C -0.2649(3) -1.1138(2) 0.67152(9) 0.0625(5) Uani 1 1 d . . . . .
H2 H -0.1858 -1.1412 0.6993 0.075 Uiso 1 1 calc R U . . .
C3 C -0.4246(3) -1.1635(2) 0.67511(9) 0.0639(5) Uani 1 1 d . . . . .
H3 H -0.4553 -1.2247 0.7060 0.077 Uiso 1 1 calc R U . . .
C4 C -0.5415(3) -1.1240(2) 0.63330(9) 0.0638(5) Uani 1 1 d . . . . .
H4 H -0.6497 -1.1589 0.6367 0.077 Uiso 1 1 calc R U . . .
C5 C -0.5010(2) -1.0343(2) 0.58686(9) 0.0603(4) Uani 1 1 d . . . . .
H5 H -0.5797 -1.0098 0.5587 0.072 Uiso 1 1 calc R U . . .
C6 C -0.3398(2) -0.98071(16) 0.58273(7) 0.0481(4) Uani 1 1 d . . . . .
C7 C -0.1246(2) -0.86162(16) 0.54595(7) 0.0473(3) Uani 1 1 d . . . . .
C8 C -0.0230(2) -0.76946(16) 0.50666(7) 0.0477(3) Uani 1 1 d . . . . .
C9 C -0.0999(2) -0.69277(19) 0.46133(8) 0.0556(4) Uani 1 1 d . . . . .
H9 H -0.2169 -0.6991 0.4561 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0039(2) -0.60748(19) 0.42409(8) 0.0551(4) Uani 1 1 d . . . . .
H10 H -0.0576 -0.5568 0.3941 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1718(2) -0.59565(16) 0.43049(7) 0.0483(4) Uani 1 1 d . . . . .
C12 C 0.2480(2) -0.67301(18) 0.47582(8) 0.0529(4) Uani 1 1 d . . . . .
H12 H 0.3654 -0.6677 0.4808 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1517(2) -0.75750(18) 0.51339(8) 0.0532(4) Uani 1 1 d . . . . .
H13 H 0.2047 -0.8073 0.5438 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2784(2) -0.50538(16) 0.39101(7) 0.0474(3) Uani 1 1 d . . . . .
C15 C 0.4080(3) -0.44107(18) 0.41140(7) 0.0558(4) Uani 1 1 d . . . . .
H15 H 0.4276 -0.4544 0.4516 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5144(2) -0.35518(18) 0.37490(8) 0.0544(4) Uani 1 1 d . . . . .
H16 H 0.6003 -0.3158 0.3923 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4965(2) -0.32761(15) 0.31556(7) 0.0433(3) Uani 1 1 d . . . . .
C18 C 0.36407(19) -0.39420(14) 0.29185(7) 0.0410(3) Uani 1 1 d . . . . .
C19 C 0.2561(2) -0.48074(15) 0.32865(7) 0.0427(3) Uani 1 1 d . . . . .
C20 C 0.6079(2) -0.23766(14) 0.27760(7) 0.0421(3) Uani 1 1 d . . . . .
C21 C 0.5361(2) -0.14376(16) 0.23686(8) 0.0481(4) Uani 1 1 d . . . . .
H21 H 0.4162 -0.1375 0.2331 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6408(2) -0.05969(16) 0.20187(8) 0.0498(4) Uani 1 1 d . . . . .
H22 H 0.5894 0.0039 0.1758 0.060 Uiso 1 1 calc R U . . .
C23 C 0.82106(19) -0.06841(15) 0.20492(7) 0.0420(3) Uani 1 1 d . . . . .
C24 C 0.8928(2) -0.16204(16) 0.24571(8) 0.0477(4) Uani 1 1 d . . . . .
H24 H 1.0131 -0.1694 0.2488 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7878(2) -0.24459(17) 0.28175(7) 0.0478(4) Uani 1 1 d . . . . .
H25 H 0.8384 -0.3055 0.3091 0.057 Uiso 1 1 calc R U . . .
C26 C 0.93263(19) 0.02584(15) 0.16876(7) 0.0426(3) Uani 1 1 d . . . . .
C27 C 1.07524(19) -0.01805(15) 0.13055(7) 0.0415(3) Uani 1 1 d . . . . .
C28 C 0.87338(18) 0.17345(15) 0.17660(8) 0.0464(4) Uani 1 1 d . . . . .
C29 C 0.8299(2) 0.2281(2) 0.23340(10) 0.0619(5) Uani 1 1 d . . . . .
H29 H 0.8399 0.1726 0.2675 0.074 Uiso 1 1 calc R U . . .
C30 C 0.7712(3) 0.3657(2) 0.23959(13) 0.0794(7) Uani 1 1 d . . . . .
H30 H 0.7439 0.4018 0.2778 0.095 Uiso 1 1 calc R U . . .
C31 C 0.7535(3) 0.4484(2) 0.18937(15) 0.0812(7) Uani 1 1 d . . . . .
H31 H 0.7144 0.5402 0.1936 0.097 Uiso 1 1 calc R U . . .
C32 C 0.7937(3) 0.39493(19) 0.13316(12) 0.0714(6) Uani 1 1 d . . . . .
H32 H 0.7804 0.4505 0.0992 0.086 Uiso 1 1 calc R U . . .
C33 C 0.8541(2) 0.25872(17) 0.12646(9) 0.0554(4) Uani 1 1 d . . . . .
H33 H 0.8821 0.2239 0.0880 0.066 Uiso 1 1 calc R U . . .
C34 C 1.20549(19) 0.07525(14) 0.10480(7) 0.0422(3) Uani 1 1 d . . . . .
C35 C 1.2753(2) 0.16110(17) 0.14147(8) 0.0494(4) Uani 1 1 d . . . . .
H35 H 1.2381 0.1620 0.1825 0.059 Uiso 1 1 calc R U . . .
C36 C 1.3992(2) 0.24507(19) 0.11784(10) 0.0591(4) Uani 1 1 d . . . . .
H36 H 1.4449 0.3017 0.1430 0.071 Uiso 1 1 calc R U . . .
C37 C 1.4547(2) 0.24488(19) 0.05724(10) 0.0624(5) Uani 1 1 d . . . . .
H37 H 1.5382 0.3012 0.0413 0.075 Uiso 1 1 calc R U . . .
C38 C 1.3864(3) 0.1611(2) 0.02017(9) 0.0637(5) Uani 1 1 d . . . . .
H38 H 1.4225 0.1620 -0.0210 0.076 Uiso 1 1 calc R U . . .
C39 C 1.2642(2) 0.07523(18) 0.04383(8) 0.0538(4) Uani 1 1 d . . . . .
H39 H 1.2213 0.0171 0.0186 0.065 Uiso 1 1 calc R U . . .
C40 C 1.1096(2) -0.15975(15) 0.10880(7) 0.0430(3) Uani 1 1 d . . . . .
C41 C 1.2733(2) -0.23383(16) 0.10921(7) 0.0502(4) Uani 1 1 d . . . . .
H41 H 1.3627 -0.1967 0.1256 0.060 Uiso 1 1 calc R U . . .
C42 C 1.3049(3) -0.36297(19) 0.08546(9) 0.0648(5) Uani 1 1 d . . . . .
H42 H 1.4139 -0.4130 0.0873 0.078 Uiso 1 1 calc R U . . .
C43 C 1.1767(4) -0.4169(2) 0.05941(10) 0.0747(6) Uani 1 1 d . . . . .
H43 H 1.1988 -0.5032 0.0433 0.090 Uiso 1 1 calc R U . . .
C44 C 1.0158(4) -0.3439(2) 0.05703(11) 0.0759(6) Uani 1 1 d . . . . .
H44 H 0.9296 -0.3797 0.0383 0.091 Uiso 1 1 calc R U . . .
C45 C 0.9809(3) -0.21657(19) 0.08244(9) 0.0594(4) Uani 1 1 d . . . . .
H45 H 0.8700 -0.1688 0.0818 0.071 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 N1 1.6119(14) . ?
S1 N2 1.6119(14) . ?
S2 C1 1.7236(18) . ?
S2 C7 1.7560(17) . ?
N1 C19 1.346(2) . ?
N2 C18 1.343(2) . ?
N3 C7 1.292(2) . ?
N3 C6 1.391(2) . ?
C1 C6 1.392(3) . ?
C1 C2 1.398(2) . ?
C2 C3 1.367(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9300 . ?
C7 C8 1.471(2) . ?
C8 C13 1.387(3) . ?
C8 C9 1.392(2) . ?
C9 C10 1.380(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(2) . ?
C11 C14 1.482(2) . ?
C12 C13 1.380(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.368(2) . ?
C14 C19 1.433(2) . ?
C15 C16 1.419(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.432(2) . ?
C17 C20 1.4838(19) . ?
C18 C19 1.4341(19) . ?
C20 C25 1.392(2) . ?
C20 C21 1.393(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(2) . ?
C23 C26 1.494(2) . ?
C24 C25 1.387(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.353(2) . ?
C26 C28 1.493(2) . ?
C27 C40 1.488(2) . ?
C27 C34 1.4927(19) . ?
C28 C29 1.389(3) . ?
C28 C33 1.391(3) . ?
C29 C30 1.394(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.386(2) . ?
C34 C35 1.390(2) . ?
C35 C36 1.382(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.386(2) . ?
C40 C45 1.387(2) . ?
C41 C42 1.388(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.366(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.368(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

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
N1 S1 N2 100.90(7) . . ?
C1 S2 C7 89.10(8) . . ?
C19 N1 S1 106.50(10) . . ?
C18 N2 S1 106.56(10) . . ?
C7 N3 C6 110.64(15) . . ?
C6 C1 C2 121.34(17) . . ?
C6 C1 S2 109.54(12) . . ?
C2 C1 S2 129.11(15) . . ?
C3 C2 C1 118.25(19) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.83(17) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.39(18) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.83(19) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N3 C6 C1 115.30(15) . . ?
N3 C6 C5 125.35(16) . . ?
C1 C6 C5 119.34(16) . . ?
N3 C7 C8 124.67(15) . . ?
N3 C7 S2 115.43(12) . . ?
C8 C7 S2 119.91(13) . . ?
C13 C8 C9 118.33(15) . . ?
C13 C8 C7 121.11(16) . . ?
C9 C8 C7 120.56(16) . . ?
C10 C9 C8 120.51(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.36(17) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 117.81(15) . . ?
C12 C11 C14 119.63(15) . . ?
C10 C11 C14 122.56(15) . . ?
C13 C12 C11 120.86(17) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 121.13(17) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C19 115.00(14) . . ?
C15 C14 C11 122.18(15) . . ?
C19 C14 C11 122.82(14) . . ?
C14 C15 C16 123.92(16) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C15 123.10(16) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C16 C17 C18 115.08(13) . . ?
C16 C17 C20 122.90(14) . . ?
C18 C17 C20 122.00(14) . . ?
N2 C18 C17 124.95(13) . . ?
N2 C18 C19 113.06(14) . . ?
C17 C18 C19 121.93(14) . . ?
N1 C19 C14 126.00(14) . . ?
N1 C19 C18 112.98(14) . . ?
C14 C19 C18 120.95(14) . . ?
C25 C20 C21 117.97(14) . . ?
C25 C20 C17 120.83(14) . . ?
C21 C20 C17 121.20(14) . . ?
C22 C21 C20 120.83(15) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.35(15) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 117.81(14) . . ?
C22 C23 C26 121.20(14) . . ?
C24 C23 C26 120.86(14) . . ?
C25 C24 C23 121.03(14) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.99(15) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 C26 C28 121.85(13) . . ?
C27 C26 C23 122.98(13) . . ?
C28 C26 C23 115.16(12) . . ?
C26 C27 C40 122.96(13) . . ?
C26 C27 C34 121.88(13) . . ?
C40 C27 C34 115.10(12) . . ?
C29 C28 C33 118.38(16) . . ?
C29 C28 C26 121.43(16) . . ?
C33 C28 C26 120.14(15) . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.74(19) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C39 C34 C35 118.26(14) . . ?
C39 C34 C27 120.68(14) . . ?
C35 C34 C27 121.02(14) . . ?
C36 C35 C34 121.02(17) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 120.03(18) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.79(16) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.34(18) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.54(18) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C41 C40 C45 118.16(16) . . ?
C41 C40 C27 121.71(14) . . ?
C45 C40 C27 119.88(15) . . ?
C40 C41 C42 120.60(18) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 120.34(19) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.97(18) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 120.7(2) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?

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
N2 S1 N1 C19 0.00(13) . . . . ?
N1 S1 N2 C18 -0.28(12) . . . . ?
C7 S2 C1 C6 -0.31(13) . . . . ?
C7 S2 C1 C2 178.35(19) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
S2 C1 C2 C3 -179.57(16) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C7 N3 C6 C1 -0.2(2) . . . . ?
C7 N3 C6 C5 -178.69(17) . . . . ?
C2 C1 C6 N3 -178.45(16) . . . . ?
S2 C1 C6 N3 0.34(19) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
S2 C1 C6 C5 178.96(14) . . . . ?
C4 C5 C6 N3 179.38(17) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C6 N3 C7 C8 179.77(15) . . . . ?
C6 N3 C7 S2 -0.10(19) . . . . ?
C1 S2 C7 N3 0.25(14) . . . . ?
C1 S2 C7 C8 -179.62(14) . . . . ?
N3 C7 C8 C13 -171.52(17) . . . . ?
S2 C7 C8 C13 8.3(2) . . . . ?
N3 C7 C8 C9 7.9(3) . . . . ?
S2 C7 C8 C9 -172.22(14) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C7 C8 C9 C10 -179.29(16) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C9 C10 C11 C14 179.73(16) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C14 C11 C12 C13 179.73(16) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C9 C8 C13 C12 -0.7(3) . . . . ?
C7 C8 C13 C12 178.75(16) . . . . ?
C12 C11 C14 C15 -33.3(2) . . . . ?
C10 C11 C14 C15 147.01(19) . . . . ?
C12 C11 C14 C19 145.51(17) . . . . ?
C10 C11 C14 C19 -34.2(2) . . . . ?
C19 C14 C15 C16 0.3(3) . . . . ?
C11 C14 C15 C16 179.21(17) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C20 179.96(16) . . . . ?
S1 N2 C18 C17 177.71(12) . . . . ?
S1 N2 C18 C19 0.48(16) . . . . ?
C16 C17 C18 N2 -175.57(16) . . . . ?
C20 C17 C18 N2 3.2(2) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C20 C17 C18 C19 -179.78(13) . . . . ?
S1 N1 C19 C14 -176.62(13) . . . . ?
S1 N1 C19 C18 0.28(16) . . . . ?
C15 C14 C19 N1 176.55(16) . . . . ?
C11 C14 C19 N1 -2.4(3) . . . . ?
C15 C14 C19 C18 -0.1(2) . . . . ?
C11 C14 C19 C18 -179.02(14) . . . . ?
N2 C18 C19 N1 -0.52(19) . . . . ?
C17 C18 C19 N1 -177.85(14) . . . . ?
N2 C18 C19 C14 176.56(14) . . . . ?
C17 C18 C19 C14 -0.8(2) . . . . ?
C16 C17 C20 C25 41.7(2) . . . . ?
C18 C17 C20 C25 -136.99(16) . . . . ?
C16 C17 C20 C21 -138.22(18) . . . . ?
C18 C17 C20 C21 43.1(2) . . . . ?
C25 C20 C21 C22 -0.3(2) . . . . ?
C17 C20 C21 C22 179.63(15) . . . . ?
C20 C21 C22 C23 1.8(3) . . . . ?
C21 C22 C23 C24 -1.8(2) . . . . ?
C21 C22 C23 C26 -177.75(15) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C26 C23 C24 C25 176.43(15) . . . . ?
C23 C24 C25 C20 0.9(3) . . . . ?
C21 C20 C25 C24 -1.0(2) . . . . ?
C17 C20 C25 C24 179.05(15) . . . . ?
C22 C23 C26 C27 -124.80(18) . . . . ?
C24 C23 C26 C27 59.4(2) . . . . ?
C22 C23 C26 C28 53.9(2) . . . . ?
C24 C23 C26 C28 -121.94(16) . . . . ?
C28 C26 C27 C40 -162.55(15) . . . . ?
C23 C26 C27 C40 16.0(2) . . . . ?
C28 C26 C27 C34 14.4(2) . . . . ?
C23 C26 C27 C34 -167.02(14) . . . . ?
C27 C26 C28 C29 -133.29(17) . . . . ?
C23 C26 C28 C29 48.0(2) . . . . ?
C27 C26 C28 C33 49.2(2) . . . . ?
C23 C26 C28 C33 -129.47(15) . . . . ?
C33 C28 C29 C30 -1.1(3) . . . . ?
C26 C28 C29 C30 -178.60(16) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 C28 0.6(3) . . . . ?
C29 C28 C33 C32 0.3(2) . . . . ?
C26 C28 C33 C32 177.87(15) . . . . ?
C26 C27 C34 C39 -133.37(17) . . . . ?
C40 C27 C34 C39 43.8(2) . . . . ?
C26 C27 C34 C35 48.7(2) . . . . ?
C40 C27 C34 C35 -134.07(15) . . . . ?
C39 C34 C35 C36 0.4(2) . . . . ?
C27 C34 C35 C36 178.39(15) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -1.1(3) . . . . ?
C37 C38 C39 C34 1.8(3) . . . . ?
C35 C34 C39 C38 -1.4(2) . . . . ?
C27 C34 C39 C38 -179.38(16) . . . . ?
C26 C27 C40 C41 -132.68(17) . . . . ?
C34 C27 C40 C41 50.2(2) . . . . ?
C26 C27 C40 C45 53.1(2) . . . . ?
C34 C27 C40 C45 -124.06(17) . . . . ?
C45 C40 C41 C42 -1.9(2) . . . . ?
C27 C40 C41 C42 -176.25(15) . . . . ?
C40 C41 C42 C43 2.3(3) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 C45 -1.7(3) . . . . ?
C41 C40 C45 C44 -0.2(3) . . . . ?
C27 C40 C45 C44 174.20(17) . . . . ?
C43 C44 C45 C40 2.0(3) . . . . ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1847594'
_audit_update_record             
;
2018-06-06 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 N3 S2'
_chemical_formula_weight         675.83

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0588(10)
_cell_length_b                   8.5477(7)
_cell_length_c                   36.929(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.260(7)
_cell_angle_gamma                90
_cell_volume                     3454.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7100
_cell_measurement_theta_min      3.6000
_cell_measurement_theta_max      23.7880

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_T_min  0.52239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            29511
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.1475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8224
_reflns_number_gt                4586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+3.7071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8224
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2435
_refine_ls_wR_factor_gt          0.2097
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7322(5) 0.0140(6) 0.28055(13) 0.0710(12) Uani 1 1 d . . . . .
C2 C 0.8514(6) -0.0131(8) 0.29703(18) 0.104(2) Uani 1 1 d . . . . .
H2 H 0.9170 0.0126 0.2850 0.124 Uiso 1 1 calc R U . . .
C3 C 0.8708(7) -0.0781(8) 0.3312(2) 0.110(2) Uani 1 1 d . . . . .
H3 H 0.9501 -0.0957 0.3427 0.131 Uiso 1 1 calc R U . . .
C4 C 0.7718(7) -0.1180(6) 0.34890(17) 0.099(2) Uani 1 1 d . . . . .
H4 H 0.7858 -0.1635 0.3720 0.119 Uiso 1 1 calc R U . . .
C5 C 0.6557(6) -0.0914(6) 0.33294(14) 0.0832(15) Uani 1 1 d . . . . .
H5 H 0.5908 -0.1176 0.3453 0.100 Uiso 1 1 calc R U . . .
C6 C 0.6326(5) -0.0252(5) 0.29828(12) 0.0625(11) Uani 1 1 d . . . . .
C7 C 0.5289(4) 0.0737(5) 0.24795(11) 0.0550(10) Uani 1 1 d . . . . .
C8 C 0.4252(4) 0.1305(5) 0.22212(10) 0.0529(9) Uani 1 1 d . . . . .
C9 C 0.4270(5) 0.1147(5) 0.18444(12) 0.0703(13) Uani 1 1 d . . . . .
H9 H 0.4926 0.0645 0.1762 0.084 Uiso 1 1 calc R U . . .
C10 C 0.3328(5) 0.1725(6) 0.15914(12) 0.0800(15) Uani 1 1 d . . . . .
H10 H 0.3364 0.1630 0.1342 0.096 Uiso 1 1 calc R U . . .
C11 C 0.2355(5) 0.2429(6) 0.17068(13) 0.0804(15) Uani 1 1 d . . . . .
H11 H 0.1722 0.2815 0.1537 0.096 Uiso 1 1 calc R U . . .
C12 C 0.2300(4) 0.2576(6) 0.20818(12) 0.0683(12) Uani 1 1 d . . . . .
H12 H 0.1622 0.3042 0.2160 0.082 Uiso 1 1 calc R U . . .
C13 C 0.3237(4) 0.2038(5) 0.23363(10) 0.0520(9) Uani 1 1 d . . . . .
C14 C 0.3161(3) 0.2325(5) 0.27341(10) 0.0490(9) Uani 1 1 d . . . . .
C15 C 0.2254(4) 0.1729(5) 0.29050(11) 0.0604(11) Uani 1 1 d . . . . .
H15 H 0.1650 0.1125 0.2770 0.072 Uiso 1 1 calc R U . . .
C16 C 0.2195(4) 0.1997(5) 0.32826(10) 0.0554(10) Uani 1 1 d . . . . .
H16 H 0.1546 0.1569 0.3383 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3040(3) 0.2849(4) 0.35040(10) 0.0460(8) Uani 1 1 d . . . . .
C18 C 0.3991(3) 0.3524(4) 0.33323(9) 0.0447(8) Uani 1 1 d . . . . .
C19 C 0.4042(3) 0.3290(4) 0.29475(10) 0.0459(8) Uani 1 1 d . . . . .
C20 C 0.2962(3) 0.3137(4) 0.38997(9) 0.0445(8) Uani 1 1 d . . . . .
C21 C 0.4004(4) 0.3216(4) 0.41580(10) 0.0501(9) Uani 1 1 d . . . . .
H21 H 0.4766 0.3047 0.4087 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3917(3) 0.3545(4) 0.45210(10) 0.0495(9) Uani 1 1 d . . . . .
H22 H 0.4622 0.3551 0.4692 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2798(3) 0.3867(4) 0.46352(9) 0.0467(8) Uani 1 1 d . . . . .
C24 C 0.1748(4) 0.3777(4) 0.43731(10) 0.0496(9) Uani 1 1 d . . . . .
H24 H 0.0984 0.3964 0.4442 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1837(4) 0.3414(5) 0.40123(10) 0.0498(9) Uani 1 1 d . . . . .
H25 H 0.1131 0.3354 0.3843 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2743(3) 0.4228(4) 0.50310(10) 0.0485(9) Uani 1 1 d . . . . .
C27 C 0.3396(3) 0.3061(4) 0.52922(10) 0.0456(8) Uani 1 1 d . . . . .
C28 C 0.3422(4) 0.1499(5) 0.51932(11) 0.0575(10) Uani 1 1 d . . . . .
H28 H 0.2970 0.1161 0.4975 0.069 Uiso 1 1 calc R U . . .
C29 C 0.4128(5) 0.0426(5) 0.54212(14) 0.0705(13) Uani 1 1 d . . . . .
H29 H 0.4158 -0.0617 0.5351 0.085 Uiso 1 1 calc R U . . .
C30 C 0.4771(5) 0.0909(6) 0.57459(14) 0.0749(13) Uani 1 1 d . . . . .
H30 H 0.5225 0.0195 0.5900 0.090 Uiso 1 1 calc R U . . .
C31 C 0.4740(4) 0.2448(6) 0.58415(12) 0.0681(12) Uani 1 1 d . . . . .
H31 H 0.5177 0.2779 0.6062 0.082 Uiso 1 1 calc R U . . .
C32 C 0.4085(3) 0.3500(5) 0.56218(10) 0.0532(9) Uani 1 1 d . . . . .
H32 H 0.4094 0.4544 0.5693 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2173(4) 0.5530(4) 0.51291(10) 0.0492(9) Uani 1 1 d . . . . .
C34 C 0.1963(4) 0.5824(5) 0.55187(10) 0.0506(9) Uani 1 1 d . . . . .
C35 C 0.1508(4) 0.4685(5) 0.57317(11) 0.0587(10) Uani 1 1 d . . . . .
H35 H 0.1319 0.3697 0.5635 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1337(5) 0.5013(7) 0.60853(12) 0.0791(15) Uani 1 1 d . . . . .
H36 H 0.1030 0.4239 0.6224 0.095 Uiso 1 1 calc R U . . .
C37 C 0.1603(6) 0.6425(9) 0.62349(14) 0.097(2) Uani 1 1 d . . . . .
H37 H 0.1492 0.6618 0.6476 0.116 Uiso 1 1 calc R U . . .
C38 C 0.2036(6) 0.7577(8) 0.60313(17) 0.104(2) Uani 1 1 d . . . . .
H38 H 0.2222 0.8558 0.6133 0.125 Uiso 1 1 calc R U . . .
C39 C 0.2197(5) 0.7278(6) 0.56718(13) 0.0757(13) Uani 1 1 d . . . . .
H39 H 0.2468 0.8075 0.5532 0.091 Uiso 1 1 calc R U . . .
C40 C 0.1721(4) 0.6805(4) 0.48658(10) 0.0504(9) Uani 1 1 d . . . . .
C41 C 0.0581(4) 0.7472(5) 0.48717(12) 0.0638(11) Uani 1 1 d . . . . .
H41 H 0.0083 0.7088 0.5034 0.077 Uiso 1 1 calc R U . . .
C42 C 0.0163(5) 0.8713(6) 0.46387(14) 0.0766(13) Uani 1 1 d . . . . .
H42 H -0.0610 0.9135 0.4642 0.092 Uiso 1 1 calc R U . . .
C43 C 0.0917(5) 0.9299(6) 0.44043(13) 0.0762(14) Uani 1 1 d . . . . .
H43 H 0.0652 1.0119 0.4247 0.091 Uiso 1 1 calc R U . . .
C44 C 0.2044(5) 0.8681(6) 0.44028(13) 0.0747(13) Uani 1 1 d . . . . .
H44 H 0.2549 0.9093 0.4246 0.090 Uiso 1 1 calc R U . . .
C45 C 0.2453(4) 0.7456(5) 0.46285(11) 0.0626(11) Uani 1 1 d . . . . .
H45 H 0.3232 0.7055 0.4623 0.075 Uiso 1 1 calc R U . . .
N1 N 0.5191(3) 0.0092(4) 0.27945(9) 0.0604(9) Uani 1 1 d . . . . .
N2 N 0.4956(3) 0.4042(4) 0.28255(8) 0.0579(9) Uani 1 1 d . . . . .
N3 N 0.4881(3) 0.4485(4) 0.34873(8) 0.0575(9) Uani 1 1 d . . . . .
S1 S 0.67851(13) 0.0959(2) 0.23849(4) 0.0881(5) Uani 1 1 d . . . . .
S2 S 0.56748(11) 0.49654(15) 0.31716(3) 0.0711(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.390(7) . ?
C1 C6 1.400(6) . ?
C1 S1 1.729(5) . ?
C2 C3 1.367(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9300 . ?
C6 N1 1.376(6) . ?
C7 N1 1.306(5) . ?
C7 C8 1.464(6) . ?
C7 S1 1.750(4) . ?
C8 C9 1.401(5) . ?
C8 C13 1.404(5) . ?
C9 C10 1.387(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.503(5) . ?
C14 C15 1.359(5) . ?
C14 C19 1.425(5) . ?
C15 C16 1.424(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.426(5) . ?
C17 C20 1.497(5) . ?
C18 N3 1.345(5) . ?
C18 C19 1.444(5) . ?
C19 N2 1.330(5) . ?
C20 C25 1.387(5) . ?
C20 C21 1.388(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(5) . ?
C23 C26 1.503(5) . ?
C24 C25 1.386(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C33 1.354(5) . ?
C26 C27 1.499(5) . ?
C27 C28 1.386(5) . ?
C27 C32 1.391(5) . ?
C28 C29 1.404(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.350(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C40 1.498(5) . ?
C33 C34 1.511(5) . ?
C34 C39 1.374(6) . ?
C34 C35 1.390(5) . ?
C35 C36 1.375(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.342(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.386(6) . ?
C40 C45 1.392(5) . ?
C41 C42 1.401(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.354(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.374(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
N2 S2 1.611(3) . ?
N3 S2 1.610(3) . ?

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 C6 121.1(5) . . ?
C2 C1 S1 130.0(5) . . ?
C6 C1 S1 109.0(4) . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 125.9(5) . . ?
N1 C6 C1 115.7(4) . . ?
C5 C6 C1 118.4(5) . . ?
N1 C7 C8 124.3(4) . . ?
N1 C7 S1 115.2(3) . . ?
C8 C7 S1 120.5(3) . . ?
C9 C8 C13 118.0(4) . . ?
C9 C8 C7 119.6(4) . . ?
C13 C8 C7 122.4(3) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.0(4) . . ?
C12 C13 C14 118.1(4) . . ?
C8 C13 C14 121.9(4) . . ?
C15 C14 C19 116.9(3) . . ?
C15 C14 C13 122.8(3) . . ?
C19 C14 C13 120.3(3) . . ?
C14 C15 C16 122.4(4) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 123.4(3) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 115.9(3) . . ?
C16 C17 C20 122.9(3) . . ?
C18 C17 C20 121.1(3) . . ?
N3 C18 C17 126.8(3) . . ?
N3 C18 C19 112.0(3) . . ?
C17 C18 C19 121.1(3) . . ?
N2 C19 C14 125.8(3) . . ?
N2 C19 C18 113.9(3) . . ?
C14 C19 C18 120.3(3) . . ?
C25 C20 C21 118.5(3) . . ?
C25 C20 C17 120.0(3) . . ?
C21 C20 C17 121.4(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 117.7(3) . . ?
C22 C23 C26 119.8(3) . . ?
C24 C23 C26 122.5(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 121.1(4) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C33 C26 C27 125.1(3) . . ?
C33 C26 C23 120.9(3) . . ?
C27 C26 C23 114.0(3) . . ?
C28 C27 C32 117.4(4) . . ?
C28 C27 C26 119.8(3) . . ?
C32 C27 C26 122.5(3) . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C27 121.7(4) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
C26 C33 C40 123.3(3) . . ?
C26 C33 C34 122.2(3) . . ?
C40 C33 C34 114.5(3) . . ?
C39 C34 C35 117.5(4) . . ?
C39 C34 C33 119.8(4) . . ?
C35 C34 C33 122.7(3) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 121.5(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 121.2(5) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C45 117.3(4) . . ?
C41 C40 C33 120.6(3) . . ?
C45 C40 C33 122.0(4) . . ?
C40 C41 C42 121.5(4) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 119.0(5) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C7 N1 C6 110.7(4) . . ?
C19 N2 S2 106.3(2) . . ?
C18 N3 S2 106.8(2) . . ?
C1 S1 C7 89.4(2) . . ?
N3 S2 N2 101.04(17) . . ?

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
C6 C1 C2 C3 -0.4(8) . . . . ?
S1 C1 C2 C3 178.9(4) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 N1 -179.1(4) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C2 C1 C6 N1 179.1(5) . . . . ?
S1 C1 C6 N1 -0.4(5) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
S1 C1 C6 C5 -179.2(3) . . . . ?
N1 C7 C8 C9 -143.9(4) . . . . ?
S1 C7 C8 C9 38.4(5) . . . . ?
N1 C7 C8 C13 37.3(6) . . . . ?
S1 C7 C8 C13 -140.4(3) . . . . ?
C13 C8 C9 C10 1.4(6) . . . . ?
C7 C8 C9 C10 -177.5(4) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C11 C12 C13 C8 -1.3(7) . . . . ?
C11 C12 C13 C14 176.1(4) . . . . ?
C9 C8 C13 C12 0.0(6) . . . . ?
C7 C8 C13 C12 178.8(4) . . . . ?
C9 C8 C13 C14 -177.3(4) . . . . ?
C7 C8 C13 C14 1.6(6) . . . . ?
C12 C13 C14 C15 62.1(6) . . . . ?
C8 C13 C14 C15 -120.6(5) . . . . ?
C12 C13 C14 C19 -116.1(4) . . . . ?
C8 C13 C14 C19 61.2(5) . . . . ?
C19 C14 C15 C16 -2.2(6) . . . . ?
C13 C14 C15 C16 179.5(4) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 2.1(6) . . . . ?
C15 C16 C17 C20 179.3(4) . . . . ?
C16 C17 C18 N3 175.6(4) . . . . ?
C20 C17 C18 N3 -1.6(6) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C20 C17 C18 C19 -177.8(3) . . . . ?
C15 C14 C19 N2 -176.3(4) . . . . ?
C13 C14 C19 N2 2.0(6) . . . . ?
C15 C14 C19 C18 3.7(6) . . . . ?
C13 C14 C19 C18 -178.0(3) . . . . ?
N3 C18 C19 N2 0.9(5) . . . . ?
C17 C18 C19 N2 177.6(4) . . . . ?
N3 C18 C19 C14 -179.1(4) . . . . ?
C17 C18 C19 C14 -2.4(5) . . . . ?
C16 C17 C20 C25 -38.5(6) . . . . ?
C18 C17 C20 C25 138.6(4) . . . . ?
C16 C17 C20 C21 145.0(4) . . . . ?
C18 C17 C20 C21 -38.0(5) . . . . ?
C25 C20 C21 C22 0.8(6) . . . . ?
C17 C20 C21 C22 177.5(3) . . . . ?
C20 C21 C22 C23 -2.6(6) . . . . ?
C21 C22 C23 C24 2.9(6) . . . . ?
C21 C22 C23 C26 -179.6(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C26 C23 C24 C25 -178.8(3) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C21 C20 C25 C24 0.7(6) . . . . ?
C17 C20 C25 C24 -176.0(3) . . . . ?
C22 C23 C26 C33 127.9(4) . . . . ?
C24 C23 C26 C33 -54.7(5) . . . . ?
C22 C23 C26 C27 -50.3(5) . . . . ?
C24 C23 C26 C27 127.1(4) . . . . ?
C33 C26 C27 C28 148.4(4) . . . . ?
C23 C26 C27 C28 -33.5(5) . . . . ?
C33 C26 C27 C32 -37.7(6) . . . . ?
C23 C26 C27 C32 140.4(4) . . . . ?
C32 C27 C28 C29 -0.3(6) . . . . ?
C26 C27 C28 C29 173.9(4) . . . . ?
C27 C28 C29 C30 1.5(7) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C30 C31 C32 C27 1.2(7) . . . . ?
C28 C27 C32 C31 -1.0(6) . . . . ?
C26 C27 C32 C31 -175.1(4) . . . . ?
C27 C26 C33 C40 169.0(3) . . . . ?
C23 C26 C33 C40 -9.0(6) . . . . ?
C27 C26 C33 C34 -9.9(6) . . . . ?
C23 C26 C33 C34 172.1(3) . . . . ?
C26 C33 C34 C39 135.2(5) . . . . ?
C40 C33 C34 C39 -43.7(5) . . . . ?
C26 C33 C34 C35 -46.3(6) . . . . ?
C40 C33 C34 C35 134.7(4) . . . . ?
C39 C34 C35 C36 -1.7(6) . . . . ?
C33 C34 C35 C36 179.8(4) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C35 C36 C37 C38 1.0(9) . . . . ?
C36 C37 C38 C39 0.0(10) . . . . ?
C35 C34 C39 C38 2.7(7) . . . . ?
C33 C34 C39 C38 -178.7(5) . . . . ?
C37 C38 C39 C34 -1.9(9) . . . . ?
C26 C33 C40 C41 136.5(4) . . . . ?
C34 C33 C40 C41 -44.5(5) . . . . ?
C26 C33 C40 C45 -48.9(6) . . . . ?
C34 C33 C40 C45 130.0(4) . . . . ?
C45 C40 C41 C42 2.3(6) . . . . ?
C33 C40 C41 C42 177.1(4) . . . . ?
C40 C41 C42 C43 -1.3(7) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 C45 0.9(8) . . . . ?
C43 C44 C45 C40 0.2(7) . . . . ?
C41 C40 C45 C44 -1.8(6) . . . . ?
C33 C40 C45 C44 -176.5(4) . . . . ?
C8 C7 N1 C6 -177.1(4) . . . . ?
S1 C7 N1 C6 0.6(4) . . . . ?
C5 C6 N1 C7 178.6(4) . . . . ?
C1 C6 N1 C7 -0.1(5) . . . . ?
C14 C19 N2 S2 179.8(3) . . . . ?
C18 C19 N2 S2 -0.2(4) . . . . ?
C17 C18 N3 S2 -177.6(3) . . . . ?
C19 C18 N3 S2 -1.1(4) . . . . ?
C2 C1 S1 C7 -178.8(5) . . . . ?
C6 C1 S1 C7 0.6(3) . . . . ?
N1 C7 S1 C1 -0.7(3) . . . . ?
C8 C7 S1 C1 177.1(3) . . . . ?
C18 N3 S2 N2 0.9(3) . . . . ?
C19 N2 S2 N3 -0.4(3) . . . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.059



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1863992'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 N3 S2'
_chemical_formula_weight         675.83

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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6440(8)
_cell_length_b                   9.8294(8)
_cell_length_c                   22.3403(19)
_cell_angle_alpha                87.824(7)
_cell_angle_beta                 83.835(8)
_cell_angle_gamma                83.258(7)
_cell_volume                     1656.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    148
_cell_measurement_theta_min      4.3360
_cell_measurement_theta_max      19.1470

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.200
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   none
_oxdiff_exptl_absorpt_empirical_full_min 0.241
_oxdiff_exptl_absorpt_empirical_full_max 2.041
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            20784
_diffrn_reflns_av_unetI/netI     0.2767
_diffrn_reflns_av_R_equivalents  0.1927
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         29.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7817
_reflns_number_gt                2640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1376P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7817
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2544
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.3545
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8292(2) 0.47682(17) 0.77132(7) 0.0369(5) Uani 1 1 d . . . . .
S2 S 1.0322(2) 0.94552(18) 0.39112(8) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.6752(7) 0.3818(5) 0.7660(2) 0.0337(13) Uani 1 1 d . . . . .
N2 N 0.8636(7) 0.5324(5) 0.7026(2) 0.0361(14) Uani 1 1 d . . . . .
N3 N 1.2801(7) 0.8951(5) 0.4616(2) 0.0358(14) Uani 1 1 d . . . . .
C1 C 0.6419(8) 0.3871(6) 0.7072(3) 0.0288(14) Uani 1 1 d . . . . .
C2 C 0.5069(8) 0.3223(6) 0.6832(3) 0.0300(15) Uani 1 1 d . . . . .
C3 C 0.4888(9) 0.3500(6) 0.6245(3) 0.0365(16) Uani 1 1 d . . . . .
H3 H 0.4031 0.3104 0.6068 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5951(8) 0.4369(6) 0.5889(3) 0.0314(15) Uani 1 1 d . . . . .
H4 H 0.5742 0.4517 0.5488 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7254(8) 0.5005(6) 0.6088(3) 0.0264(14) Uani 1 1 d . . . . .
C6 C 0.7487(8) 0.4748(6) 0.6711(3) 0.0280(14) Uani 1 1 d . . . . .
C7 C 0.8320(8) 0.5936(6) 0.5699(3) 0.0312(15) Uani 1 1 d . . . . .
C8 C 0.7528(9) 0.6714(6) 0.5243(3) 0.0337(16) Uani 1 1 d . . . . .
H8 H 0.6350 0.6650 0.5191 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8490(8) 0.7584(6) 0.4867(3) 0.0338(15) Uani 1 1 d . . . . .
H9 H 0.7938 0.8092 0.4566 0.041 Uiso 1 1 calc R U . . .
C10 C 1.0233(9) 0.7711(6) 0.4927(3) 0.0327(15) Uani 1 1 d . . . . .
C11 C 1.1028(9) 0.6937(6) 0.5386(3) 0.0356(16) Uani 1 1 d . . . . .
H11 H 1.2205 0.7009 0.5437 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0089(9) 0.6063(6) 0.5764(3) 0.0366(16) Uani 1 1 d . . . . .
H12 H 1.0644 0.5556 0.6064 0.044 Uiso 1 1 calc R U . . .
C13 C 1.1233(8) 0.8659(6) 0.4533(3) 0.0328(16) Uani 1 1 d . . . . .
C14 C 1.2215(9) 1.0267(6) 0.3750(3) 0.0335(15) Uani 1 1 d . . . . .
C15 C 1.2603(9) 1.1200(7) 0.3276(3) 0.0415(18) Uani 1 1 d . . . . .
H15 H 1.1800 1.1459 0.2997 0.050 Uiso 1 1 calc R U . . .
C16 C 1.4223(9) 1.1724(7) 0.3237(3) 0.0459(19) Uani 1 1 d . . . . .
H16 H 1.4514 1.2348 0.2930 0.055 Uiso 1 1 calc R U . . .
C17 C 1.5403(9) 1.1322(6) 0.3654(3) 0.0388(17) Uani 1 1 d . . . . .
H17 H 1.6486 1.1678 0.3620 0.047 Uiso 1 1 calc R U . . .
C18 C 1.5021(9) 1.0404(7) 0.4122(3) 0.0412(18) Uani 1 1 d . . . . .
H18 H 1.5827 1.0156 0.4401 0.049 Uiso 1 1 calc R U . . .
C19 C 1.3406(9) 0.9857(6) 0.4168(3) 0.0324(16) Uani 1 1 d . . . . .
C20 C 0.3961(8) 0.2299(6) 0.7224(3) 0.0296(15) Uani 1 1 d . . . . .
C21 C 0.2138(8) 0.2370(6) 0.7170(3) 0.0297(15) Uani 1 1 d . . . . .
H21 H 0.1626 0.2972 0.6890 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1101(8) 0.1532(6) 0.7538(3) 0.0329(16) Uani 1 1 d . . . . .
H22 H -0.0110 0.1608 0.7506 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1800(8) 0.0607(6) 0.7942(3) 0.0261(14) Uani 1 1 d . . . . .
C24 C 0.3642(8) 0.0499(6) 0.7978(3) 0.0327(15) Uani 1 1 d . . . . .
H24 H 0.4160 -0.0147 0.8240 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4685(8) 0.1348(6) 0.7627(3) 0.0344(16) Uani 1 1 d . . . . .
H25 H 0.5894 0.1276 0.7663 0.041 Uiso 1 1 calc R U . . .
C26 C 0.0674(8) -0.0346(6) 0.8307(3) 0.0291(14) Uani 1 1 d . . . . .
C27 C -0.0737(8) 0.0105(6) 0.8684(3) 0.0268(14) Uani 1 1 d . . . . .
C28 C 0.1321(8) -0.1861(6) 0.8236(3) 0.0345(16) Uani 1 1 d . . . . .
C29 C 0.1764(8) -0.2399(7) 0.7666(3) 0.0404(18) Uani 1 1 d . . . . .
H29 H 0.1651 -0.1840 0.7323 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2384(9) -0.3798(7) 0.7613(4) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.2709 -0.4167 0.7234 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2503(10) -0.4592(7) 0.8105(4) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.2876 -0.5522 0.8064 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2087(9) -0.4074(7) 0.8678(4) 0.050(2) Uani 1 1 d . . . . .
H32 H 0.2215 -0.4646 0.9015 0.060 Uiso 1 1 calc R U . . .
C33 C 0.1476(7) -0.2691(6) 0.8744(3) 0.0346(16) Uani 1 1 d . . . . .
H33 H 0.1177 -0.2332 0.9125 0.042 Uiso 1 1 calc R U . . .
C34 C -0.2050(8) -0.0842(6) 0.8951(3) 0.0298(15) Uani 1 1 d . . . . .
C35 C -0.2756(8) -0.1712(6) 0.8573(3) 0.0339(15) Uani 1 1 d . . . . .
H35 H -0.2408 -0.1706 0.8161 0.041 Uiso 1 1 calc R U . . .
C36 C -0.3974(8) -0.2577(7) 0.8820(3) 0.0407(18) Uani 1 1 d . . . . .
H36 H -0.4394 -0.3184 0.8575 0.049 Uiso 1 1 calc R U . . .
C37 C -0.4567(8) -0.2541(7) 0.9428(3) 0.0411(17) Uani 1 1 d . . . . .
H37 H -0.5399 -0.3113 0.9586 0.049 Uiso 1 1 calc R U . . .
C38 C -0.3939(9) -0.1667(6) 0.9803(3) 0.0373(16) Uani 1 1 d . . . . .
H38 H -0.4324 -0.1650 1.0213 0.045 Uiso 1 1 calc R U . . .
C39 C -0.2711(8) -0.0810(6) 0.9551(3) 0.0352(16) Uani 1 1 d . . . . .
H39 H -0.2321 -0.0191 0.9797 0.042 Uiso 1 1 calc R U . . .
C40 C -0.1068(8) 0.1522(6) 0.8910(3) 0.0285(14) Uani 1 1 d . . . . .
C41 C -0.2736(8) 0.2302(6) 0.8895(3) 0.0339(15) Uani 1 1 d . . . . .
H41 H -0.3633 0.1947 0.8723 0.041 Uiso 1 1 calc R U . . .
C42 C -0.3041(9) 0.3599(6) 0.9138(3) 0.0420(18) Uani 1 1 d . . . . .
H42 H -0.4114 0.4137 0.9107 0.050 Uiso 1 1 calc R U . . .
C43 C -0.1714(11) 0.4095(7) 0.9433(3) 0.048(2) Uani 1 1 d . . . . .
H43 H -0.1925 0.4945 0.9612 0.058 Uiso 1 1 calc R U . . .
C44 C -0.0126(10) 0.3326(8) 0.9455(3) 0.0467(19) Uani 1 1 d . . . . .
H44 H 0.0747 0.3655 0.9650 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0213(9) 0.2061(6) 0.9191(3) 0.0367(16) Uani 1 1 d . . . . .
H45 H 0.1321 0.1563 0.9203 0.044 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 N1 1.604(5) . ?
S1 N2 1.614(5) . ?
S2 C14 1.732(6) . ?
S2 C13 1.739(7) . ?
N1 C1 1.362(8) . ?
N2 C6 1.366(7) . ?
N3 C13 1.298(7) . ?
N3 C19 1.392(7) . ?
C1 C6 1.425(8) . ?
C1 C2 1.434(8) . ?
C2 C3 1.348(9) . ?
C2 C20 1.506(8) . ?
C3 C4 1.413(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.433(8) . ?
C5 C7 1.490(8) . ?
C7 C12 1.395(8) . ?
C7 C8 1.397(9) . ?
C8 C9 1.392(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(9) . ?
C10 C13 1.479(8) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C19 1.390(9) . ?
C14 C15 1.403(9) . ?
C15 C16 1.390(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(8) . ?
C18 H18 0.9300 . ?
C20 C25 1.383(9) . ?
C20 C21 1.405(8) . ?
C21 C22 1.394(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(8) . ?
C23 C26 1.505(8) . ?
C24 C25 1.386(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.338(8) . ?
C26 C28 1.522(8) . ?
C27 C40 1.483(8) . ?
C27 C34 1.509(7) . ?
C28 C33 1.380(9) . ?
C28 C29 1.391(8) . ?
C29 C30 1.406(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.329(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.380(8) . ?
C34 C35 1.413(8) . ?
C35 C36 1.391(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.384(8) . ?
C40 C41 1.411(9) . ?
C41 C42 1.390(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.408(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.357(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(9) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

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
N1 S1 N2 101.1(3) . . ?
C14 S2 C13 88.9(3) . . ?
C1 N1 S1 107.2(4) . . ?
C6 N2 S1 106.0(4) . . ?
C13 N3 C19 110.8(6) . . ?
N1 C1 C6 112.3(5) . . ?
N1 C1 C2 125.6(5) . . ?
C6 C1 C2 122.0(6) . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 C20 123.8(5) . . ?
C1 C2 C20 120.8(6) . . ?
C2 C3 C4 122.5(6) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 124.9(6) . . ?
C5 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
C4 C5 C6 114.6(5) . . ?
C4 C5 C7 123.1(6) . . ?
C6 C5 C7 122.3(5) . . ?
N2 C6 C1 113.4(5) . . ?
N2 C6 C5 125.9(5) . . ?
C1 C6 C5 120.6(5) . . ?
C12 C7 C8 118.0(6) . . ?
C12 C7 C5 123.1(6) . . ?
C8 C7 C5 118.9(6) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 C13 121.4(6) . . ?
C11 C10 C13 120.8(6) . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
N3 C13 C10 124.1(6) . . ?
N3 C13 S2 115.8(5) . . ?
C10 C13 S2 120.1(5) . . ?
C19 C14 C15 121.8(6) . . ?
C19 C14 S2 109.9(5) . . ?
C15 C14 S2 128.3(6) . . ?
C16 C15 C14 118.0(7) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 119.0(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 N3 114.6(6) . . ?
C14 C19 C18 119.1(6) . . ?
N3 C19 C18 126.2(7) . . ?
C25 C20 C21 118.3(6) . . ?
C25 C20 C2 122.2(6) . . ?
C21 C20 C2 119.4(6) . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 122.3(6) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 117.9(6) . . ?
C22 C23 C26 121.3(5) . . ?
C24 C23 C26 120.6(6) . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C20 C25 C24 121.2(6) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C23 122.7(5) . . ?
C27 C26 C28 122.7(5) . . ?
C23 C26 C28 114.6(5) . . ?
C26 C27 C40 123.5(5) . . ?
C26 C27 C34 121.6(5) . . ?
C40 C27 C34 114.7(5) . . ?
C33 C28 C29 120.4(6) . . ?
C33 C28 C26 119.2(6) . . ?
C29 C28 C26 120.4(6) . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.9(7) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 119.1(7) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C39 C34 C35 118.0(5) . . ?
C39 C34 C27 122.0(5) . . ?
C35 C34 C27 119.8(5) . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.5(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 118.1(6) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C34 C39 C38 122.8(6) . . ?
C34 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C45 C40 C41 118.2(5) . . ?
C45 C40 C27 120.1(6) . . ?
C41 C40 C27 121.3(5) . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.5(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 119.7(6) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 121.2(6) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?

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
N2 S1 N1 C1 0.8(5) . . . . ?
N1 S1 N2 C6 -0.1(5) . . . . ?
S1 N1 C1 C6 -1.2(6) . . . . ?
S1 N1 C1 C2 -176.6(5) . . . . ?
N1 C1 C2 C3 175.1(6) . . . . ?
C6 C1 C2 C3 0.1(9) . . . . ?
N1 C1 C2 C20 -5.1(9) . . . . ?
C6 C1 C2 C20 179.9(5) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C20 C2 C3 C4 -179.9(6) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C3 C4 C5 C7 -178.8(6) . . . . ?
S1 N2 C6 C1 -0.6(6) . . . . ?
S1 N2 C6 C5 176.6(5) . . . . ?
N1 C1 C6 N2 1.2(8) . . . . ?
C2 C1 C6 N2 176.8(5) . . . . ?
N1 C1 C6 C5 -176.1(5) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
C4 C5 C6 N2 -176.1(6) . . . . ?
C7 C5 C6 N2 1.8(9) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?
C7 C5 C6 C1 178.8(6) . . . . ?
C4 C5 C7 C12 -147.7(6) . . . . ?
C6 C5 C7 C12 34.6(9) . . . . ?
C4 C5 C7 C8 31.7(9) . . . . ?
C6 C5 C7 C8 -146.0(6) . . . . ?
C12 C7 C8 C9 0.1(9) . . . . ?
C5 C7 C8 C9 -179.3(5) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C8 C9 C10 C13 -178.8(5) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C13 C10 C11 C12 178.9(5) . . . . ?
C10 C11 C12 C7 -0.2(9) . . . . ?
C8 C7 C12 C11 0.0(9) . . . . ?
C5 C7 C12 C11 179.4(5) . . . . ?
C19 N3 C13 C10 179.3(5) . . . . ?
C19 N3 C13 S2 -0.4(7) . . . . ?
C9 C10 C13 N3 171.0(6) . . . . ?
C11 C10 C13 N3 -7.4(9) . . . . ?
C9 C10 C13 S2 -9.3(8) . . . . ?
C11 C10 C13 S2 172.2(4) . . . . ?
C14 S2 C13 N3 -0.5(5) . . . . ?
C14 S2 C13 C10 179.8(5) . . . . ?
C13 S2 C14 C19 1.2(5) . . . . ?
C13 S2 C14 C15 -179.3(6) . . . . ?
C19 C14 C15 C16 -0.7(9) . . . . ?
S2 C14 C15 C16 179.9(5) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C15 C16 C17 C18 -0.5(10) . . . . ?
C16 C17 C18 C19 0.8(10) . . . . ?
C15 C14 C19 N3 178.7(5) . . . . ?
S2 C14 C19 N3 -1.8(7) . . . . ?
C15 C14 C19 C18 1.0(9) . . . . ?
S2 C14 C19 C18 -179.4(5) . . . . ?
C13 N3 C19 C14 1.4(7) . . . . ?
C13 N3 C19 C18 178.9(6) . . . . ?
C17 C18 C19 C14 -1.1(9) . . . . ?
C17 C18 C19 N3 -178.5(6) . . . . ?
C3 C2 C20 C25 137.2(7) . . . . ?
C1 C2 C20 C25 -42.6(8) . . . . ?
C3 C2 C20 C21 -40.9(9) . . . . ?
C1 C2 C20 C21 139.3(6) . . . . ?
C25 C20 C21 C22 2.8(8) . . . . ?
C2 C20 C21 C22 -179.0(5) . . . . ?
C20 C21 C22 C23 -1.9(9) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C21 C22 C23 C26 -176.2(5) . . . . ?
C22 C23 C24 C25 2.3(9) . . . . ?
C26 C23 C24 C25 177.9(5) . . . . ?
C21 C20 C25 C24 -1.2(9) . . . . ?
C2 C20 C25 C24 -179.3(5) . . . . ?
C23 C24 C25 C20 -1.4(9) . . . . ?
C22 C23 C26 C27 -59.9(9) . . . . ?
C24 C23 C26 C27 124.6(7) . . . . ?
C22 C23 C26 C28 122.9(6) . . . . ?
C24 C23 C26 C28 -52.7(8) . . . . ?
C23 C26 C27 C40 -17.2(10) . . . . ?
C28 C26 C27 C40 159.9(6) . . . . ?
C23 C26 C27 C34 167.6(6) . . . . ?
C28 C26 C27 C34 -15.3(10) . . . . ?
C27 C26 C28 C33 -46.4(8) . . . . ?
C23 C26 C28 C33 130.8(6) . . . . ?
C27 C26 C28 C29 134.1(7) . . . . ?
C23 C26 C28 C29 -48.7(8) . . . . ?
C33 C28 C29 C30 -0.5(9) . . . . ?
C26 C28 C29 C30 179.0(5) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
C29 C30 C31 C32 -2.2(11) . . . . ?
C30 C31 C32 C33 1.9(10) . . . . ?
C29 C28 C33 C32 0.2(8) . . . . ?
C26 C28 C33 C32 -179.3(5) . . . . ?
C31 C32 C33 C28 -0.9(9) . . . . ?
C26 C27 C34 C39 136.5(7) . . . . ?
C40 C27 C34 C39 -39.1(9) . . . . ?
C26 C27 C34 C35 -49.2(9) . . . . ?
C40 C27 C34 C35 135.2(6) . . . . ?
C39 C34 C35 C36 -5.0(9) . . . . ?
C27 C34 C35 C36 -179.6(6) . . . . ?
C34 C35 C36 C37 3.3(10) . . . . ?
C35 C36 C37 C38 -1.2(11) . . . . ?
C36 C37 C38 C39 0.8(11) . . . . ?
C35 C34 C39 C38 4.8(10) . . . . ?
C27 C34 C39 C38 179.3(6) . . . . ?
C37 C38 C39 C34 -2.8(11) . . . . ?
C26 C27 C40 C45 -54.4(9) . . . . ?
C34 C27 C40 C45 121.1(6) . . . . ?
C26 C27 C40 C41 131.7(7) . . . . ?
C34 C27 C40 C41 -52.8(8) . . . . ?
C45 C40 C41 C42 2.5(9) . . . . ?
C27 C40 C41 C42 176.5(6) . . . . ?
C40 C41 C42 C43 -4.1(10) . . . . ?
C41 C42 C43 C44 2.8(10) . . . . ?
C42 C43 C44 C45 0.1(11) . . . . ?
C43 C44 C45 C40 -1.6(11) . . . . ?
C41 C40 C45 C44 0.3(9) . . . . ?
C27 C40 C45 C44 -173.8(6) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.124



