# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Matsumoto20220113-1
_database_code_depnum_ccdc_archive 'CCDC 2169175'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kozaki'
;Osaka City University
Japan
;
_audit_update_record             
;
2022-04-28 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C41 H29 N3 S'
_chemical_formula_moiety         'C41 H29 N3 S'
_chemical_formula_weight         595.76
_chemical_melting_point          '> 300 \%C (dec)'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.541(4)
_cell_length_b                   21.466(6)
_cell_length_c                   12.422(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.401(3)
_cell_angle_gamma                90.0000
_cell_volume                     2969.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7059
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.00
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.971

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            29913
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         3.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6728
_reflns_number_gt                4820
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1317
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         6728
_refine_ls_number_parameters     522
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.029
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.36987(4) 0.40234(2) 0.42317(5) 0.03891(15) Uani 1 1 d . . . . .
N2 N 0.27775(11) 0.44246(6) 0.58348(12) 0.0274(3) Uani 1 1 d . . . . .
N3 N 0.15326(12) 0.65047(6) 0.41331(13) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.36610(13) 0.51670(6) 0.26338(13) 0.0327(3) Uani 1 1 d . . . . .
C5 C 0.22598(13) 0.45063(7) 0.65356(14) 0.0271(3) Uani 1 1 d . . . . .
C6 C 0.15037(13) 0.50449(7) 0.64296(14) 0.0270(3) Uani 1 1 d . . . . .
C7 C 0.15084(13) 0.55415(7) 0.56827(14) 0.0262(3) Uani 1 1 d . . . . .
C8 C 0.09928(14) 0.65924(7) 0.48175(15) 0.0286(3) Uani 1 1 d . . . . .
C9 C 0.25063(14) 0.40246(7) 0.74817(15) 0.0276(3) Uani 1 1 d . . . . .
C10 C 0.26938(13) 0.48911(7) 0.50277(14) 0.0264(3) Uani 1 1 d . . . . .
C11 C 0.07449(14) 0.50944(8) 0.69745(15) 0.0299(4) Uani 1 1 d . . . . .
C12 C 0.31667(14) 0.52588(8) 0.34357(14) 0.0283(3) Uani 1 1 d . . . . .
C13 C 0.20771(14) 0.59356(7) 0.41779(15) 0.0285(3) Uani 1 1 d . . . . .
C14 C 0.00517(14) 0.56269(8) 0.67975(15) 0.0309(4) Uani 1 1 d . . . . .
C15 C 0.21220(13) 0.54639(7) 0.49792(14) 0.0265(3) Uani 1 1 d . . . . .
C16 C 0.43999(14) 0.46541(8) 0.26890(15) 0.0298(4) Uani 1 1 d . . . . .
C17 C 0.08680(14) 0.61033(7) 0.55685(15) 0.0279(3) Uani 1 1 d . . . . .
C18 C 0.44888(14) 0.41196(8) 0.33800(16) 0.0318(4) Uani 1 1 d . . . . .
C19 C 0.05165(14) 0.72345(7) 0.47807(15) 0.0298(4) Uani 1 1 d . . . . .
C20 C 0.01258(14) 0.61306(8) 0.61356(16) 0.0308(4) Uani 1 1 d . . . . .
C21 C 0.26124(14) 0.58320(8) 0.34238(16) 0.0302(4) Uani 1 1 d . . . . .
C22 C 0.31870(13) 0.47849(7) 0.42326(14) 0.0276(3) Uani 1 1 d . . . . .
C23 C 0.35593(14) 0.56721(8) 0.18221(15) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.25162(16) 0.33939(8) 0.72202(17) 0.0334(4) Uani 1 1 d . . . . .
C25 C 0.42464(16) 0.66418(9) 0.14096(17) 0.0373(4) Uani 1 1 d . . . . .
C26 C 0.50507(15) 0.46629(9) 0.20265(17) 0.0346(4) Uani 1 1 d . . . . .
C27 C 0.52026(15) 0.36190(9) 0.34028(17) 0.0369(4) Uani 1 1 d . . . . .
C28 C -0.00519(15) 0.75514(8) 0.36761(17) 0.0334(4) Uani 1 1 d . . . . .
C29 C 0.30261(15) 0.31067(8) 0.92818(16) 0.0348(4) Uani 1 1 d . . . . .
C30 C 0.02523(16) 0.81507(8) 0.57688(18) 0.0373(4) Uani 1 1 d . . . . .
C31 C 0.26410(15) 0.56570(9) 0.06347(16) 0.0350(4) Uani 1 1 d . . . . .
C32 C 0.25364(16) 0.61392(9) -0.01524(17) 0.0373(4) Uani 1 1 d . . . . .
C33 C 0.30476(15) 0.37385(8) 0.95544(17) 0.0350(4) Uani 1 1 d . . . . .
C34 C 0.27953(15) 0.41925(8) 0.86741(16) 0.0330(4) Uani 1 1 d . . . . .
C35 C 0.58212(16) 0.36277(9) 0.27205(18) 0.0412(4) Uani 1 1 d . . . . .
C36 C 0.33315(15) 0.66389(8) 0.02184(16) 0.0339(4) Uani 1 1 d . . . . .
C37 C 0.43666(15) 0.61628(9) 0.22048(17) 0.0356(4) Uani 1 1 d . . . . .
C38 C 0.06607(15) 0.75440(8) 0.58273(17) 0.0350(4) Uani 1 1 d . . . . .
C39 C 0.27743(16) 0.29442(8) 0.81064(17) 0.0371(4) Uani 1 1 d . . . . .
C40 C -0.03311(16) 0.84662(8) 0.46687(18) 0.0359(4) Uani 1 1 d . . . . .
C41 C 0.57444(16) 0.41520(9) 0.20415(18) 0.0392(4) Uani 1 1 d . . . . .
C42 C -0.04789(17) 0.81533(8) 0.36261(19) 0.0366(4) Uani 1 1 d . . . . .
C43 C 0.3242(3) 0.26231(11) 1.0241(2) 0.0518(5) Uani 1 1 d . . . . .
C44 C -0.0759(2) 0.91293(10) 0.4594(3) 0.0501(6) Uani 1 1 d . . . . .
C45 C 0.3221(2) 0.71596(11) -0.0637(2) 0.0464(5) Uani 1 1 d . . . . .
H46 H 0.2285(18) 0.3293(10) 0.641(2) 0.050(6) Uiso 1 1 d . . . . .
H47 H 0.2760(19) 0.2504(11) 0.793(2) 0.057(6) Uiso 1 1 d . . . . .
H48 H 0.3242(17) 0.3869(10) 1.0389(19) 0.046(5) Uiso 1 1 d . . . . .
H49 H 0.2860(17) 0.4685(10) 0.8943(17) 0.046(5) Uiso 1 1 d . . . . .
H50 H -0.0486(14) 0.5656(8) 0.7169(14) 0.024(4) Uiso 1 1 d . . . . .
H51 H 0.0644(14) 0.4728(8) 0.7407(15) 0.026(4) Uiso 1 1 d . . . . .
H52 H -0.0361(15) 0.6497(9) 0.6025(15) 0.029(4) Uiso 1 1 d . . . . .
H53 H 0.5231(17) 0.3216(10) 0.3861(17) 0.045(5) Uiso 1 1 d . . . . .
H54 H 0.6292(16) 0.3271(9) 0.2723(16) 0.035(5) Uiso 1 1 d . . . . .
H55 H 0.6155(18) 0.4180(10) 0.1556(19) 0.050(6) Uiso 1 1 d . . . . .
H56 H 0.5021(17) 0.5007(9) 0.1539(18) 0.039(5) Uiso 1 1 d . . . . .
H57 H 0.501(2) 0.6173(10) 0.303(2) 0.057(6) Uiso 1 1 d . . . . .
H58 H 0.2086(16) 0.5298(9) 0.0368(16) 0.037(5) Uiso 1 1 d . . . . .
H59 H 0.2603(17) 0.6188(10) 0.2906(17) 0.045(5) Uiso 1 1 d . . . . .
H60 H 0.1883(17) 0.6135(10) -0.0986(19) 0.046(5) Uiso 1 1 d . . . . .
H61 H 0.4819(19) 0.7002(10) 0.1698(19) 0.050(6) Uiso 1 1 d . . . . .
H62 H 0.398(2) 0.7261(13) -0.060(2) 0.079(8) Uiso 1 1 d . . . . .
H63 H 0.272(2) 0.7046(13) -0.148(3) 0.079(8) Uiso 1 1 d . . . . .
H64 H -0.0214(18) 0.7340(10) 0.289(2) 0.053(6) Uiso 1 1 d . . . . .
H65 H 0.1069(18) 0.7331(10) 0.663(2) 0.051(6) Uiso 1 1 d . . . . .
H66 H 0.036(2) 0.8366(11) 0.649(2) 0.064(7) Uiso 1 1 d . . . . .
H67 H -0.0913(17) 0.8338(9) 0.2818(18) 0.041(5) Uiso 1 1 d . . . . .
H68 H -0.027(2) 0.9425(14) 0.448(2) 0.083(8) Uiso 1 1 d . . . . .
H69 H -0.081(2) 0.9228(14) 0.527(3) 0.082(9) Uiso 1 1 d . . . . .
H70 H 0.283(2) 0.7523(13) -0.056(2) 0.075(8) Uiso 1 1 d . . . . .
H71 H -0.156(3) 0.9179(15) 0.389(3) 0.098(10) Uiso 1 1 d . . . . .
H72 H 0.395(3) 0.2579(17) 1.076(3) 0.116(13) Uiso 1 1 d . . . . .
H73 H 0.265(3) 0.2623(18) 1.047(3) 0.129(13) Uiso 1 1 d . . . . .
H74 H 0.306(3) 0.2204(19) 0.997(3) 0.117(12) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C22 1.7561(17) . ?
S1 C18 1.7632(17) . ?
N2 C5 1.315(2) . ?
N2 C10 1.386(2) . ?
N3 C8 1.321(2) . ?
N3 C13 1.388(2) . ?
N4 C12 1.409(2) . ?
N4 C16 1.420(2) . ?
N4 C23 1.446(2) . ?
C5 C6 1.462(2) . ?
C5 C9 1.487(2) . ?
C6 C11 1.403(2) . ?
C6 C7 1.415(2) . ?
C7 C15 1.415(2) . ?
C7 C17 1.419(2) . ?
C8 C17 1.460(2) . ?
C8 C19 1.495(2) . ?
C9 C24 1.394(2) . ?
C9 C34 1.400(2) . ?
C10 C22 1.405(2) . ?
C10 C15 1.411(2) . ?
C11 C14 1.391(2) . ?
C11 H51 0.994(17) . ?
C12 C21 1.410(2) . ?
C12 C22 1.412(2) . ?
C13 C21 1.399(2) . ?
C13 C15 1.403(2) . ?
C14 C20 1.387(2) . ?
C14 H50 0.978(16) . ?
C16 C26 1.401(2) . ?
C16 C18 1.406(2) . ?
C17 C20 1.403(2) . ?
C18 C27 1.391(2) . ?
C19 C38 1.396(2) . ?
C19 C28 1.398(2) . ?
C20 H52 0.966(18) . ?
C21 H59 1.00(2) . ?
C23 C37 1.385(2) . ?
C23 C31 1.393(2) . ?
C24 C39 1.386(3) . ?
C24 H46 0.93(2) . ?
C25 C37 1.385(3) . ?
C25 C36 1.394(3) . ?
C25 H61 1.00(2) . ?
C26 C41 1.395(2) . ?
C26 H56 0.95(2) . ?
C27 C35 1.388(2) . ?
C27 H53 1.03(2) . ?
C28 C42 1.389(2) . ?
C28 H64 1.01(2) . ?
C29 C39 1.389(3) . ?
C29 C33 1.395(2) . ?
C29 C43 1.508(3) . ?
C30 C38 1.389(2) . ?
C30 C40 1.393(3) . ?
C30 H66 0.96(2) . ?
C31 C32 1.388(3) . ?
C31 H58 0.99(2) . ?
C32 C36 1.391(3) . ?
C32 H60 0.98(2) . ?
C33 C34 1.388(2) . ?
C33 H48 0.99(2) . ?
C34 H49 1.10(2) . ?
C35 C41 1.383(3) . ?
C35 H54 0.966(19) . ?
C36 C45 1.504(3) . ?
C37 H57 0.97(2) . ?
C38 H65 1.00(2) . ?
C39 H47 0.97(2) . ?
C40 C42 1.394(3) . ?
C40 C44 1.509(2) . ?
C41 H55 0.96(2) . ?
C42 H67 0.980(19) . ?
C43 H72 0.83(4) . ?
C43 H73 0.90(4) . ?
C43 H74 0.95(4) . ?
C44 H68 0.94(3) . ?
C44 H69 0.89(3) . ?
C44 H71 0.99(3) . ?
C45 H62 0.96(3) . ?
C45 H63 0.97(3) . ?
C45 H70 0.95(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
C22 S1 C18 101.41(8) . . ?
C5 N2 C10 119.08(13) . . ?
C8 N3 C13 119.19(14) . . ?
C12 N4 C16 124.35(13) . . ?
C12 N4 C23 117.51(12) . . ?
C16 N4 C23 117.47(12) . . ?
N2 C5 C6 122.89(14) . . ?
N2 C5 C9 116.35(13) . . ?
C6 C5 C9 120.75(13) . . ?
C11 C6 C7 117.90(14) . . ?
C11 C6 C5 124.90(14) . . ?
C7 C6 C5 117.15(13) . . ?
C15 C7 C6 118.93(14) . . ?
C15 C7 C17 118.81(14) . . ?
C6 C7 C17 122.18(14) . . ?
N3 C8 C17 123.09(14) . . ?
N3 C8 C19 115.32(14) . . ?
C17 C8 C19 121.59(14) . . ?
C24 C9 C34 118.09(16) . . ?
C24 C9 C5 120.81(15) . . ?
C34 C9 C5 121.02(14) . . ?
N2 C10 C22 118.69(13) . . ?
N2 C10 C15 121.89(13) . . ?
C22 C10 C15 119.42(14) . . ?
C14 C11 C6 119.95(15) . . ?
C14 C11 H51 120.7(9) . . ?
C6 C11 H51 119.0(9) . . ?
N4 C12 C21 119.35(14) . . ?
N4 C12 C22 121.55(14) . . ?
C21 C12 C22 119.08(14) . . ?
N3 C13 C21 119.46(14) . . ?
N3 C13 C15 121.48(14) . . ?
C21 C13 C15 119.05(14) . . ?
C20 C14 C11 121.79(15) . . ?
C20 C14 H50 118.6(10) . . ?
C11 C14 H50 119.6(10) . . ?
C13 C15 C10 120.87(14) . . ?
C13 C15 C7 119.84(14) . . ?
C10 C15 C7 119.11(14) . . ?
C26 C16 C18 117.76(15) . . ?
C26 C16 N4 120.32(15) . . ?
C18 C16 N4 121.91(14) . . ?
C20 C17 C7 117.44(15) . . ?
C20 C17 C8 125.57(14) . . ?
C7 C17 C8 116.92(13) . . ?
C27 C18 C16 120.82(15) . . ?
C27 C18 S1 115.57(14) . . ?
C16 C18 S1 123.59(12) . . ?
C38 C19 C28 118.15(16) . . ?
C38 C19 C8 122.13(15) . . ?
C28 C19 C8 119.67(15) . . ?
C14 C20 C17 120.39(15) . . ?
C14 C20 H52 120.6(10) . . ?
C17 C20 H52 119.0(10) . . ?
C13 C21 C12 121.20(15) . . ?
C13 C21 H59 116.4(11) . . ?
C12 C21 H59 122.3(11) . . ?
C10 C22 C12 120.30(14) . . ?
C10 C22 S1 115.52(12) . . ?
C12 C22 S1 123.99(12) . . ?
C37 C23 C31 119.92(16) . . ?
C37 C23 N4 121.01(15) . . ?
C31 C23 N4 119.06(15) . . ?
C39 C24 C9 121.02(17) . . ?
C39 C24 H46 122.4(13) . . ?
C9 C24 H46 116.4(13) . . ?
C37 C25 C36 121.33(17) . . ?
C37 C25 H61 119.5(12) . . ?
C36 C25 H61 119.1(12) . . ?
C41 C26 C16 120.66(18) . . ?
C41 C26 H56 117.7(11) . . ?
C16 C26 H56 121.6(11) . . ?
C35 C27 C18 120.84(18) . . ?
C35 C27 H53 117.6(10) . . ?
C18 C27 H53 121.3(10) . . ?
C42 C28 C19 120.57(17) . . ?
C42 C28 H64 118.3(12) . . ?
C19 C28 H64 121.0(12) . . ?
C39 C29 C33 117.96(16) . . ?
C39 C29 C43 121.94(18) . . ?
C33 C29 C43 120.07(18) . . ?
C38 C30 C40 121.44(17) . . ?
C38 C30 H66 120.7(14) . . ?
C40 C30 H66 117.9(14) . . ?
C32 C31 C23 119.52(16) . . ?
C32 C31 H58 121.5(11) . . ?
C23 C31 H58 119.0(11) . . ?
C31 C32 C36 121.40(17) . . ?
C31 C32 H60 119.9(12) . . ?
C36 C32 H60 118.7(12) . . ?
C34 C33 C29 121.28(17) . . ?
C34 C33 H48 119.0(12) . . ?
C29 C33 H48 119.7(12) . . ?
C33 C34 C9 120.45(16) . . ?
C33 C34 H49 118.5(10) . . ?
C9 C34 H49 121.0(10) . . ?
C41 C35 C27 118.81(17) . . ?
C41 C35 H54 121.1(11) . . ?
C27 C35 H54 120.0(11) . . ?
C32 C36 C25 117.99(16) . . ?
C32 C36 C45 121.35(18) . . ?
C25 C36 C45 120.66(18) . . ?
C25 C37 C23 119.83(17) . . ?
C25 C37 H57 120.0(13) . . ?
C23 C37 H57 120.2(13) . . ?
C30 C38 C19 120.73(17) . . ?
C30 C38 H65 119.3(12) . . ?
C19 C38 H65 119.9(12) . . ?
C24 C39 C29 121.15(17) . . ?
C24 C39 H47 122.0(13) . . ?
C29 C39 H47 116.8(13) . . ?
C42 C40 C30 117.54(16) . . ?
C42 C40 C44 120.39(19) . . ?
C30 C40 C44 122.04(18) . . ?
C35 C41 C26 121.06(17) . . ?
C35 C41 H55 121.9(13) . . ?
C26 C41 H55 117.0(13) . . ?
C28 C42 C40 121.55(18) . . ?
C28 C42 H67 116.4(11) . . ?
C40 C42 H67 122.1(11) . . ?
C29 C43 H72 116(2) . . ?
C29 C43 H73 112(2) . . ?
H72 C43 H73 120(3) . . ?
C29 C43 H74 116(2) . . ?
H72 C43 H74 99(3) . . ?
H73 C43 H74 91(3) . . ?
C40 C44 H68 114.0(17) . . ?
C40 C44 H69 110.0(19) . . ?
H68 C44 H69 108(2) . . ?
C40 C44 H71 110.1(18) . . ?
H68 C44 H71 105(2) . . ?
H69 C44 H71 109(2) . . ?
C36 C45 H62 111.5(16) . . ?
C36 C45 H63 112.1(16) . . ?
H62 C45 H63 104(2) . . ?
C36 C45 H70 115.0(15) . . ?
H62 C45 H70 111(2) . . ?
H63 C45 H70 102(2) . . ?

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
C10 N2 C5 C6 5.7(2) . . . . ?
C10 N2 C5 C9 -172.83(13) . . . . ?
N2 C5 C6 C11 166.53(15) . . . . ?
C9 C5 C6 C11 -15.0(2) . . . . ?
N2 C5 C6 C7 -10.9(2) . . . . ?
C9 C5 C6 C7 167.50(14) . . . . ?
C11 C6 C7 C15 -170.54(14) . . . . ?
C5 C6 C7 C15 7.1(2) . . . . ?
C11 C6 C7 C17 6.2(2) . . . . ?
C5 C6 C7 C17 -176.11(14) . . . . ?
C13 N3 C8 C17 -4.2(2) . . . . ?
C13 N3 C8 C19 175.44(14) . . . . ?
N2 C5 C9 C24 -42.1(2) . . . . ?
C6 C5 C9 C24 139.36(16) . . . . ?
N2 C5 C9 C34 134.61(16) . . . . ?
C6 C5 C9 C34 -43.9(2) . . . . ?
C5 N2 C10 C22 -176.24(14) . . . . ?
C5 N2 C10 C15 3.3(2) . . . . ?
C7 C6 C11 C14 -1.6(2) . . . . ?
C5 C6 C11 C14 -179.11(15) . . . . ?
C16 N4 C12 C21 169.69(15) . . . . ?
C23 N4 C12 C21 -0.6(2) . . . . ?
C16 N4 C12 C22 -11.9(2) . . . . ?
C23 N4 C12 C22 177.84(14) . . . . ?
C8 N3 C13 C21 177.72(15) . . . . ?
C8 N3 C13 C15 -3.4(2) . . . . ?
C6 C11 C14 C20 -3.0(3) . . . . ?
N3 C13 C15 C10 -179.06(14) . . . . ?
C21 C13 C15 C10 -0.2(2) . . . . ?
N3 C13 C15 C7 5.9(2) . . . . ?
C21 C13 C15 C7 -175.24(15) . . . . ?
N2 C10 C15 C13 178.23(13) . . . . ?
C22 C10 C15 C13 -2.2(2) . . . . ?
N2 C10 C15 C7 -6.7(2) . . . . ?
C22 C10 C15 C7 172.85(14) . . . . ?
C6 C7 C15 C13 176.16(14) . . . . ?
C17 C7 C15 C13 -0.7(2) . . . . ?
C6 C7 C15 C10 1.0(2) . . . . ?
C17 C7 C15 C10 -175.86(14) . . . . ?
C12 N4 C16 C26 -166.81(15) . . . . ?
C23 N4 C16 C26 3.5(2) . . . . ?
C12 N4 C16 C18 14.5(2) . . . . ?
C23 N4 C16 C18 -175.21(15) . . . . ?
C15 C7 C17 C20 170.77(14) . . . . ?
C6 C7 C17 C20 -6.0(2) . . . . ?
C15 C7 C17 C8 -6.2(2) . . . . ?
C6 C7 C17 C8 177.03(14) . . . . ?
N3 C8 C17 C20 -167.67(16) . . . . ?
C19 C8 C17 C20 12.7(2) . . . . ?
N3 C8 C17 C7 9.0(2) . . . . ?
C19 C8 C17 C7 -170.60(14) . . . . ?
C26 C16 C18 C27 0.1(2) . . . . ?
N4 C16 C18 C27 178.88(16) . . . . ?
C26 C16 C18 S1 -178.21(13) . . . . ?
N4 C16 C18 S1 0.5(2) . . . . ?
C22 S1 C18 C27 168.30(13) . . . . ?
C22 S1 C18 C16 -13.26(16) . . . . ?
N3 C8 C19 C38 -136.42(17) . . . . ?
C17 C8 C19 C38 43.2(2) . . . . ?
N3 C8 C19 C28 41.0(2) . . . . ?
C17 C8 C19 C28 -139.39(16) . . . . ?
C11 C14 C20 C17 3.2(3) . . . . ?
C7 C17 C20 C14 1.2(2) . . . . ?
C8 C17 C20 C14 177.90(16) . . . . ?
N3 C13 C21 C12 -179.52(15) . . . . ?
C15 C13 C21 C12 1.6(2) . . . . ?
N4 C12 C21 C13 177.97(15) . . . . ?
C22 C12 C21 C13 -0.5(2) . . . . ?
N2 C10 C22 C12 -177.16(14) . . . . ?
C15 C10 C22 C12 3.3(2) . . . . ?
N2 C10 C22 S1 7.59(18) . . . . ?
C15 C10 C22 S1 -171.96(12) . . . . ?
N4 C12 C22 C10 179.60(14) . . . . ?
C21 C12 C22 C10 -1.9(2) . . . . ?
N4 C12 C22 S1 -5.6(2) . . . . ?
C21 C12 C22 S1 172.89(12) . . . . ?
C18 S1 C22 C10 -169.16(12) . . . . ?
C18 S1 C22 C12 15.79(16) . . . . ?
C12 N4 C23 C37 82.67(19) . . . . ?
C16 N4 C23 C37 -88.32(19) . . . . ?
C12 N4 C23 C31 -98.11(18) . . . . ?
C16 N4 C23 C31 90.90(18) . . . . ?
C34 C9 C24 C39 1.6(2) . . . . ?
C5 C9 C24 C39 178.41(15) . . . . ?
C18 C16 C26 C41 1.1(2) . . . . ?
N4 C16 C26 C41 -177.68(16) . . . . ?
C16 C18 C27 C35 -1.6(3) . . . . ?
S1 C18 C27 C35 176.84(14) . . . . ?
C38 C19 C28 C42 -1.2(2) . . . . ?
C8 C19 C28 C42 -178.67(15) . . . . ?
C37 C23 C31 C32 -0.7(2) . . . . ?
N4 C23 C31 C32 -179.91(15) . . . . ?
C23 C31 C32 C36 0.1(3) . . . . ?
C39 C29 C33 C34 1.6(2) . . . . ?
C43 C29 C33 C34 -176.88(19) . . . . ?
C29 C33 C34 C9 0.3(3) . . . . ?
C24 C9 C34 C33 -1.9(2) . . . . ?
C5 C9 C34 C33 -178.67(14) . . . . ?
C18 C27 C35 C41 1.9(3) . . . . ?
C31 C32 C36 C25 0.2(3) . . . . ?
C31 C32 C36 C45 179.69(17) . . . . ?
C37 C25 C36 C32 0.1(3) . . . . ?
C37 C25 C36 C45 -179.39(17) . . . . ?
C36 C25 C37 C23 -0.7(3) . . . . ?
C31 C23 C37 C25 1.0(2) . . . . ?
N4 C23 C37 C25 -179.81(15) . . . . ?
C40 C30 C38 C19 1.2(3) . . . . ?
C28 C19 C38 C30 -0.2(2) . . . . ?
C8 C19 C38 C30 177.24(15) . . . . ?
C9 C24 C39 C29 0.3(3) . . . . ?
C33 C29 C39 C24 -1.9(3) . . . . ?
C43 C29 C39 C24 176.58(19) . . . . ?
C38 C30 C40 C42 -0.7(3) . . . . ?
C38 C30 C40 C44 -178.81(18) . . . . ?
C27 C35 C41 C26 -0.6(3) . . . . ?
C16 C26 C41 C35 -0.8(3) . . . . ?
C19 C28 C42 C40 1.6(3) . . . . ?
C30 C40 C42 C28 -0.7(3) . . . . ?
C44 C40 C42 C28 177.46(17) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, dichloromethane'
